From 7cc00e335a83750ceb54a2803c3618bb9809fb88 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Max=20L=C3=BCbke?= Date: Wed, 23 Oct 2024 13:43:30 +0200 Subject: [PATCH] Bump Phreecq to version 3.8.2 --- .github/workflows/cmake.yml | 94 +- CMakeLists.txt | 21 +- R/Makefile | 4 + R/R.cpp | 270 +- R/build-databases.R | 32 +- R/phreeqc.R.in | 162 +- ctest-shared.cmake | 32 + database/Amm.dat | 2372 +- database/CMakeLists.txt | 9 +- database/Concrete_PHR.dat | 158 + database/Concrete_PZ.dat | 195 + database/EPRI/epri_cdmusic.dat | 25974 ++++----- database/Kinec.v2.dat | 12039 ++++ database/Kinec_v3.dat | 12159 ++++ database/Makefile.am | 6 + .../CEMDATA18-31-03-2022-phaseVol.dat | 1394 + database/Tipping_Hurley.dat | 4590 +- database/core10.dat | 13646 ++--- database/iso.dat | 5900 +- database/llnl-organics/llnl_organics.dat | 45668 ++++++++-------- database/llnl.dat | 22878 ++++---- database/minimum.dat | 94 +- database/minteq.dat | 8718 +-- database/minteq.v4.dat | 19238 +++---- database/phreeqc.dat | 2374 +- database/phreeqc_rates.dat | 3149 ++ database/pitzer.dat | 844 +- database/sit.dat | 27141 +++++---- database/wateq4f.dat | 4292 +- examples/com/python/parallel_advect.py | 38 +- gtest/CMakeLists.txt | 56 +- gtest/Makefile.am | 3 +- gtest/TestIPhreeqc.cpp | 6 +- gtest/TestIPhreeqcLib.cpp | 6 +- gtest/phreeqc.dat.90a6449 | 1935 + .../Phreeqc_3_2013_manual_fromPDF.docx | Bin 0 -> 5887040 bytes phreeqc3-doc/RELEASE.TXT | 393 +- phreeqc3-examples/ex1.out | 317 +- phreeqc3-examples/ex10.out | 5555 +- phreeqc3-examples/ex10.sel | 1240 +- phreeqc3-examples/ex11.out | 11 +- phreeqc3-examples/ex11trn.sel | 172 +- phreeqc3-examples/ex12.out | 1 + phreeqc3-examples/ex12.sel | 124 +- phreeqc3-examples/ex12a.out | 1 + phreeqc3-examples/ex12a.sel | 90 +- phreeqc3-examples/ex13a.out | 7 +- phreeqc3-examples/ex13ac.out | 7 +- phreeqc3-examples/ex13b.out | 7 +- phreeqc3-examples/ex13c.out | 7 +- phreeqc3-examples/ex14.out | 639 +- phreeqc3-examples/ex14.sel | 402 +- phreeqc3-examples/ex16.out | 213 +- phreeqc3-examples/ex17.out | 29 +- phreeqc3-examples/ex17b.out | 361 +- phreeqc3-examples/ex18.out | 417 +- phreeqc3-examples/ex19.out | 1 + phreeqc3-examples/ex19b.out | 1 + phreeqc3-examples/ex2.out | 1221 +- phreeqc3-examples/ex2.sel | 80 +- phreeqc3-examples/ex20a.out | 78 +- phreeqc3-examples/ex20b.out | 16334 +++--- phreeqc3-examples/ex21 | 44 +- phreeqc3-examples/ex21.out | 533 +- phreeqc3-examples/ex22.out | 4008 +- phreeqc3-examples/ex2b.out | 1 + phreeqc3-examples/ex3.out | 709 +- phreeqc3-examples/ex4.out | 193 +- phreeqc3-examples/ex5.out | 1087 +- phreeqc3-examples/ex5.sel | 12 +- phreeqc3-examples/ex6.out | 209 +- phreeqc3-examples/ex6A-B.sel | 24 +- phreeqc3-examples/ex7.out | 1609 +- phreeqc3-examples/ex7.sel | 52 +- phreeqc3-examples/ex8.out | 205 +- phreeqc3-examples/ex8.sel | 6 +- phreeqc3-examples/ex9.out | 47 +- phreeqc3-examples/radial | 154 +- poet/test/testPhreeqcEngine.cpp | 4 +- src/IPhreeqc.cpp | 11 +- src/IPhreeqc.h | 6 +- src/IPhreeqc.hpp | 2 +- src/IPhreeqcLib.cpp | 2 +- src/IPhreeqc_interface_F.cpp | 2 +- src/IPhreeqc_interface_F.h | 2 +- src/README.Fortran | 34 +- src/fimpl.h | 2 +- src/fwrap.cpp | 2 +- src/fwrap.h | 2 +- src/phreeqcpp/PBasic.cpp | 804 +- src/phreeqcpp/PBasic.h | 11 + src/phreeqcpp/Phreeqc.cpp | 18 +- src/phreeqcpp/Phreeqc.h | 41 +- src/phreeqcpp/PhreeqcKeywords/Keywords.cpp | 20 +- src/phreeqcpp/PhreeqcKeywords/Keywords.h | 4 + src/phreeqcpp/Serializer.cxx | 4 + src/phreeqcpp/Solution.cxx | 15 +- src/phreeqcpp/Solution.h | 6 +- src/phreeqcpp/Surface.cxx | 34 +- src/phreeqcpp/Surface.h | 9 +- src/phreeqcpp/SurfaceCharge.cxx | 45 +- src/phreeqcpp/SurfaceCharge.h | 6 + src/phreeqcpp/basicsubs.cpp | 1155 +- src/phreeqcpp/class_main.cpp | 85 +- src/phreeqcpp/common/Utils.cxx | 8 + src/phreeqcpp/gases.cpp | 3 +- src/phreeqcpp/global_structures.h | 244 +- src/phreeqcpp/integrate.cpp | 227 +- src/phreeqcpp/kinetics.cpp | 5 +- src/phreeqcpp/mainsubs.cpp | 116 +- src/phreeqcpp/model.cpp | 1 - src/phreeqcpp/prep.cpp | 60 +- src/phreeqcpp/print.cpp | 62 +- src/phreeqcpp/read.cpp | 360 +- src/phreeqcpp/spread.cpp | 48 +- src/phreeqcpp/step.cpp | 2 + src/phreeqcpp/structures.cpp | 2 + src/phreeqcpp/tidy.cpp | 10 + src/phreeqcpp/transport.cpp | 530 +- src/phreeqcpp/utilities.cpp | 4 + unit/TestIPhreeqc.cpp | 20 +- unit/TestIPhreeqcLib.cpp | 22 +- 122 files changed, 144138 insertions(+), 112010 deletions(-) create mode 100644 ctest-shared.cmake create mode 100644 database/Concrete_PHR.dat create mode 100644 database/Concrete_PZ.dat create mode 100644 database/Kinec.v2.dat create mode 100644 database/Kinec_v3.dat create mode 100644 database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat create mode 100644 database/phreeqc_rates.dat create mode 100644 gtest/phreeqc.dat.90a6449 create mode 100644 phreeqc3-doc/Phreeqc_3_2013_manual_fromPDF.docx diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml index d12db4b7..1e6f48c6 100644 --- a/.github/workflows/cmake.yml +++ b/.github/workflows/cmake.yml @@ -44,6 +44,8 @@ jobs: os: [macos-latest, ubuntu-latest, windows-latest] runs-on: ${{ matrix.os }} + env: + BUILD_DIR: _ctest # set in ctest.cmake steps: - uses: actions/checkout@v4 @@ -68,9 +70,97 @@ jobs: - name: Upload results uses: actions/upload-artifact@v4 with: - name: ${{ matrix.os }}-test-results - path: ${{ github.workspace }}/_ctest/Testing/ + name: ${{ matrix.os }}-${{ github.job }}-results + path: ${{ github.workspace }}/${{ env.BUILD_DIR }}/Testing/ + test-shared: + strategy: + fail-fast: false + matrix: + os: [macos-latest, ubuntu-latest, windows-latest] + + runs-on: ${{ matrix.os }} + env: + BUILD_DIR: _ctest_shared # set in ctest-shared.cmake + + steps: + - uses: actions/checkout@v4 + + - name: Install ninja valgrind (Linux) + if: runner.os == 'Linux' + run: sudo apt-get update && sudo apt-get install -y ninja-build valgrind + + - name: Install ninja (macOS) + if: runner.os == 'macOS' + run: brew install ninja + + - name: Set up Visual Studio shell (Windows) + if: runner.os == 'Windows' + uses: egor-tensin/vs-shell@v2 + with: + arch: x64 + + - name: CTest + run: ctest -S ctest-shared.cmake -V --output-on-failure --timeout 900 + + - name: Upload results + uses: actions/upload-artifact@v4 + with: + name: ${{ matrix.os }}-${{ github.job }}-results + path: ${{ github.workspace }}/${{ env.BUILD_DIR }}/Testing/ + + test-clang: + strategy: + fail-fast: false + matrix: + os: [macos-latest, ubuntu-latest, windows-latest] + shared_libs: [OFF, ON] + enable_module: [OFF, ON] + + runs-on: ${{ matrix.os }} + env: + BUILD_DIR: _build + + steps: + - uses: actions/checkout@v4 + + - name: Install ninja valgrind (Linux) + if: runner.os == 'Linux' + run: sudo apt-get update && sudo apt-get install -y ninja-build clang valgrind + + - name: Install ninja (macOS) + if: runner.os == 'macOS' + run: brew install ninja + + - name: Set up Visual Studio shell (Windows) + if: runner.os == 'Windows' + uses: egor-tensin/vs-shell@v2 + with: + arch: x64 + + - name: CMake configure + if: runner.os == 'Linux' + run: CC=clang CXX=clang++ cmake -B ${{ env.BUILD_DIR }} -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON + + - name: CMake configure + if: runner.os == 'macOS' + run: CC=$(brew --prefix llvm@15)/bin/clang CXX=$(brew --prefix llvm@15)/bin/clang++ cmake -B ${{ env.BUILD_DIR }} -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON + + - name: CMake configure + if: runner.os == 'Windows' + run: cmake -B ${{ env.BUILD_DIR }} -A x64 -T "ClangCL" -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON + + - name: CMake build + run: cmake --build ${{ env.BUILD_DIR }} + + - name: CTest + run: ctest --test-dir ${{ env.BUILD_DIR }} + + - name: Upload results + uses: actions/upload-artifact@v4 + with: + name: ${{ matrix.os }}-${{ github.job }}-SHARED=${{ matrix.shared_libs }}-MODULE=${{ matrix.enable_module }}-results + path: ${{ github.workspace }}/${{ env.BUILD_DIR }}/Testing/ chm: runs-on: windows-latest diff --git a/CMakeLists.txt b/CMakeLists.txt index c5ef4aaf..61b2aa1b 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -271,6 +271,12 @@ if (MSVC_VERSION EQUAL 1400 OR MSVC_VERSION GREATER 1400) target_compile_definitions(IPhreeqc PUBLIC _SCL_SECURE_NO_WARNINGS) endif() +if (WIN32 AND BUILD_SHARED_LIBS) + # Required to build IMPLIB + # (Seems to be automatically set when using Visual Studio as the generator) + target_compile_definitions(IPhreeqc PRIVATE _WINDLL) +endif() + # Allow user to override POSTFIX properties (but mandate them so that # all builds can be installed to the same directory) if (NOT CMAKE_DEBUG_POSTFIX) @@ -409,10 +415,14 @@ if (STANDALONE_BUILD) if (BUILD_TESTING) # may need to add MSVC version check include(FetchContent) + # Avoid warning about DOWNLOAD_EXTRACT_TIMESTAMP in CMake 3.24: + if (CMAKE_VERSION VERSION_GREATER_EQUAL "3.24.0") + cmake_policy(SET CMP0135 NEW) + endif() + FetchContent_Declare( googletest - GIT_REPOSITORY https://github.com/google/googletest.git - GIT_TAG 58d77fa8070e8cec2dc1ed015d66b454c8d78850 # release-1.12.1 + URL https://github.com/google/googletest/archive/release-1.12.1.tar.gz ) mark_as_advanced( @@ -449,8 +459,11 @@ if (STANDALONE_BUILD) FetchContent_MakeAvailable(googletest) if (NOT googletest_POPULATED) - FetchContent_Populate(googletest) - add_subdirectory(${googletest_SOURCE_DIR} ${googletest_BINARY_DIR}) + # Always build googletest static + set(SAVE_BUILD_SHARED_LIBS ${BUILD_SHARED_LIBS}) + set(BUILD_SHARED_LIBS OFF) + FetchContent_MakeAvailable(googletest) + set(BUILD_SHARED_LIBS ${SAVE_BUILD_SHARED_LIBS}) endif() add_subdirectory(gtest) diff --git a/R/Makefile b/R/Makefile index b3f67bf3..7e599e8c 100644 --- a/R/Makefile +++ b/R/Makefile @@ -32,9 +32,13 @@ DBS = \ ex15.ascii \ frezchem.ascii \ iso.ascii \ + Kinec_v3.ascii \ + Kinec.v2.ascii \ llnl.ascii \ minteq.ascii \ minteq.v4.ascii \ + phreeqc_rates.ascii \ + PHREEQC_ThermoddemV1.10_15Dec2020.ascii \ phreeqc.ascii \ pitzer.ascii \ sit.ascii \ diff --git a/R/R.cpp b/R/R.cpp index 11bf1c4f..00b826b3 100644 --- a/R/R.cpp +++ b/R/R.cpp @@ -30,14 +30,14 @@ accumLine(SEXP line) const char* str_in; // check args - if (!isString(line) || length(line) != 1 || STRING_ELT(line, 0) == NA_STRING) { - error("AccumulateLine:line is not a single string\n"); + if (!Rf_isString(line) || Rf_length(line) != 1 || STRING_ELT(line, 0) == NA_STRING) { + Rf_error("AccumulateLine:line is not a single string\n"); } if (STRING_ELT(line, 0) != NA_STRING) { str_in = CHAR(STRING_ELT(line, 0)); if (R::singleton().AccumulateLine(str_in) != VR_OK) { - error("%s", R::singleton().GetErrorString()); + Rf_error("%s", R::singleton().GetErrorString()); } } @@ -50,18 +50,18 @@ accumLineLst(SEXP line) const char* str_in; // check args - if (!isString(line)) { - error("a character vector argument expected"); + if (!Rf_isString(line)) { + Rf_error("a character vector argument expected"); } - int n = length(line); + int n = Rf_length(line); //std::ostringstream oss; for (int i = 0; i < n; ++i) { if (STRING_ELT(line, i) != NA_STRING) { str_in = CHAR(STRING_ELT(line, 0)); if (R::singleton().AccumulateLine(str_in) != VR_OK) { - error("%s", R::singleton().GetErrorString()); + Rf_error("%s", R::singleton().GetErrorString()); } } } @@ -90,10 +90,10 @@ getAccumLines(void) { lines.push_back(line); } - PROTECT(ans = allocVector(STRSXP, lines.size())); + Rf_protect(ans = Rf_allocVector(STRSXP, lines.size())); for (size_t i = 0; i < lines.size(); ++i) { - SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); + SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str())); } UNPROTECT(1); } @@ -132,22 +132,22 @@ getCol(int ncol) if (ns) { // all strings - PROTECT(ans = allocVector(STRSXP, rows-1)); + Rf_protect(ans = Rf_allocVector(STRSXP, rows-1)); for (int r = 1; r < rows; ++r) { VarInit(&vv); R::singleton().GetSelectedOutputValue(r, ncol, &vv); switch (vv.type) { case TT_EMPTY: - SET_STRING_ELT(ans, r-1, mkChar("")); + SET_STRING_ELT(ans, r-1, Rf_mkChar("")); break; case TT_ERROR: switch (vv.u.vresult) { - case VR_OK: SET_STRING_ELT(ans, r-1, mkChar("VR_OK")); break; - case VR_OUTOFMEMORY: SET_STRING_ELT(ans, r-1, mkChar("VR_OUTOFMEMORY")); break; - case VR_BADVARTYPE: SET_STRING_ELT(ans, r-1, mkChar("VR_BADVARTYPE")); break; - case VR_INVALIDARG: SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDARG")); break; - case VR_INVALIDROW: SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDROW")); break; - case VR_INVALIDCOL: SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDCOL")); break; + case VR_OK: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_OK")); break; + case VR_OUTOFMEMORY: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_OUTOFMEMORY")); break; + case VR_BADVARTYPE: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_BADVARTYPE")); break; + case VR_INVALIDARG: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDARG")); break; + case VR_INVALIDROW: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDROW")); break; + case VR_INVALIDCOL: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDCOL")); break; } break; case TT_LONG: @@ -156,7 +156,7 @@ getCol(int ncol) } else { snprintf(buffer, sizeof(buffer), "%ld", vv.u.lVal); } - SET_STRING_ELT(ans, r-1, mkChar(buffer)); + SET_STRING_ELT(ans, r-1, Rf_mkChar(buffer)); break; case TT_DOUBLE: if (vv.u.dVal == -999.999 || vv.u.dVal == -99.) { @@ -164,10 +164,10 @@ getCol(int ncol) } else { snprintf(buffer, sizeof(buffer), "%g", vv.u.dVal); } - SET_STRING_ELT(ans, r-1, mkChar(buffer)); + SET_STRING_ELT(ans, r-1, Rf_mkChar(buffer)); break; case TT_STRING: - SET_STRING_ELT(ans, r-1, mkChar(vv.u.sVal)); + SET_STRING_ELT(ans, r-1, Rf_mkChar(vv.u.sVal)); break; } VarClear(&vv); @@ -176,7 +176,7 @@ getCol(int ncol) } // if (ns) else if (nd) { // all reals - PROTECT(ans = allocVector(REALSXP, rows-1)); + Rf_protect(ans = Rf_allocVector(REALSXP, rows-1)); for (int r = 1; r < rows; ++r) { VarInit(&vv); R::singleton().GetSelectedOutputValue(r, ncol, &vv); @@ -210,7 +210,7 @@ getCol(int ncol) } // if (nd) else if (nl) { // all ints - PROTECT(ans = allocVector(INTSXP, rows-1)); + Rf_protect(ans = Rf_allocVector(INTSXP, rows-1)); for (int r = 1; r < rows; ++r) { VarInit(&vv); R::singleton().GetSelectedOutputValue(r, ncol, &vv); @@ -237,7 +237,7 @@ getCol(int ncol) } // if (nl) else { // all NA - PROTECT(ans = allocVector(INTSXP, rows-1)); + Rf_protect(ans = Rf_allocVector(INTSXP, rows-1)); for (int r = 1; r < rows; ++r) { INTEGER(ans)[r-1] = NA_INTEGER; } // for @@ -250,8 +250,8 @@ SEXP getDumpFileName(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(STRSXP, 1)); - SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetDumpFileName())); + Rf_protect(ans = Rf_allocVector(STRSXP, 1)); + SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetDumpFileName())); UNPROTECT(1); return ans; } @@ -270,10 +270,10 @@ getDumpStrings(void) { lines.push_back(line); } - PROTECT(ans = allocVector(STRSXP, lines.size())); + Rf_protect(ans = Rf_allocVector(STRSXP, lines.size())); for (size_t i = 0; i < lines.size(); ++i) { - SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); + SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str())); } UNPROTECT(1); } @@ -284,8 +284,8 @@ SEXP getErrorFileName(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(STRSXP, 1)); - SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetErrorFileName())); + Rf_protect(ans = Rf_allocVector(STRSXP, 1)); + SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetErrorFileName())); UNPROTECT(1); return ans; } @@ -294,7 +294,7 @@ SEXP getDumpFileOn(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(LGLSXP, 1)); + Rf_protect(ans = Rf_allocVector(LGLSXP, 1)); if (R::singleton().GetDumpFileOn()) { LOGICAL(ans)[0] = TRUE; } @@ -309,7 +309,7 @@ SEXP getDumpStringOn(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(LGLSXP, 1)); + Rf_protect(ans = Rf_allocVector(LGLSXP, 1)); if (R::singleton().GetDumpStringOn()) { LOGICAL(ans)[0] = TRUE; } @@ -324,7 +324,7 @@ SEXP getErrorFileOn(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(LGLSXP, 1)); + Rf_protect(ans = Rf_allocVector(LGLSXP, 1)); if (R::singleton().GetErrorFileOn()) { LOGICAL(ans)[0] = TRUE; } @@ -339,7 +339,7 @@ SEXP getErrorStringOn(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(LGLSXP, 1)); + Rf_protect(ans = Rf_allocVector(LGLSXP, 1)); if (R::singleton().GetErrorStringOn()) { LOGICAL(ans)[0] = TRUE; } @@ -354,7 +354,7 @@ SEXP getLogFileOn(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(LGLSXP, 1)); + Rf_protect(ans = Rf_allocVector(LGLSXP, 1)); if (R::singleton().GetLogFileOn()) { LOGICAL(ans)[0] = TRUE; } @@ -369,7 +369,7 @@ SEXP getLogStringOn(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(LGLSXP, 1)); + Rf_protect(ans = Rf_allocVector(LGLSXP, 1)); if (R::singleton().GetLogStringOn()) { LOGICAL(ans)[0] = TRUE; } @@ -384,7 +384,7 @@ SEXP getOutputStringOn(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(LGLSXP, 1)); + Rf_protect(ans = Rf_allocVector(LGLSXP, 1)); if (R::singleton().GetOutputStringOn()) { LOGICAL(ans)[0] = TRUE; } @@ -409,10 +409,10 @@ getErrorStrings(void) { lines.push_back(line); } - PROTECT(ans = allocVector(STRSXP, lines.size())); + Rf_protect(ans = Rf_allocVector(STRSXP, lines.size())); for (size_t i = 0; i < lines.size(); ++i) { - SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); + SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str())); } UNPROTECT(1); } @@ -423,8 +423,8 @@ SEXP getLogFileName(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(STRSXP, 1)); - SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetLogFileName())); + Rf_protect(ans = Rf_allocVector(STRSXP, 1)); + SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetLogFileName())); UNPROTECT(1); return ans; } @@ -443,10 +443,10 @@ getLogStrings(void) { lines.push_back(line); } - PROTECT(ans = allocVector(STRSXP, lines.size())); + Rf_protect(ans = Rf_allocVector(STRSXP, lines.size())); for (size_t i = 0; i < lines.size(); ++i) { - SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); + SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str())); } UNPROTECT(1); } @@ -457,8 +457,8 @@ SEXP getOutputFileName(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(STRSXP, 1)); - SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetOutputFileName())); + Rf_protect(ans = Rf_allocVector(STRSXP, 1)); + SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetOutputFileName())); UNPROTECT(1); return ans; } @@ -467,7 +467,7 @@ SEXP getOutputFileOn(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(LGLSXP, 1)); + Rf_protect(ans = Rf_allocVector(LGLSXP, 1)); if (R::singleton().GetOutputFileOn()) { LOGICAL(ans)[0] = 1; } @@ -492,10 +492,10 @@ getOutputStrings(void) { lines.push_back(line); } - PROTECT(ans = allocVector(STRSXP, lines.size())); + Rf_protect(ans = Rf_allocVector(STRSXP, lines.size())); for (size_t i = 0; i < lines.size(); ++i) { - SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); + SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str())); } UNPROTECT(1); } @@ -507,13 +507,13 @@ getSelectedOutputFileName(SEXP nuser) { SEXP ans = R_NilValue; // check args - if (!isInteger(nuser) || length(nuser) != 1) { - error("GetSelectedOutputFileName:nuser must be a single integer\n"); + if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) { + Rf_error("GetSelectedOutputFileName:nuser must be a single integer\n"); } int save = R::singleton().GetCurrentSelectedOutputUserNumber(); R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]); - PROTECT(ans = allocVector(STRSXP, 1)); - SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetSelectedOutputFileName())); + Rf_protect(ans = Rf_allocVector(STRSXP, 1)); + SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetSelectedOutputFileName())); UNPROTECT(1); R::singleton().SetCurrentSelectedOutputUserNumber(save); return ans; @@ -533,10 +533,10 @@ getSelectedOutputStrings(void) { lines.push_back(line); } - PROTECT(ans = allocVector(STRSXP, lines.size())); + Rf_protect(ans = Rf_allocVector(STRSXP, lines.size())); for (size_t i = 0; i < lines.size(); ++i) { - SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); + SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str())); } UNPROTECT(1); } @@ -555,21 +555,21 @@ getSelectedOutputStringsLst(void) SEXP so; char buffer[80]; - PROTECT(list = allocVector(VECSXP, n)); - PROTECT(attr = allocVector(STRSXP, n)); + Rf_protect(list = Rf_allocVector(VECSXP, n)); + Rf_protect(attr = Rf_allocVector(STRSXP, n)); int save = R::singleton().GetCurrentSelectedOutputUserNumber(); for (int i = 0; i < n; ++i) { int d = R::singleton().GetNthSelectedOutputUserNumber(i); ::snprintf(buffer, sizeof(buffer), "n%d", d); - SET_STRING_ELT(attr, i, mkChar(buffer)); + SET_STRING_ELT(attr, i, Rf_mkChar(buffer)); R::singleton().SetCurrentSelectedOutputUserNumber(d); - PROTECT(so = getSelectedOutputStrings()); + Rf_protect(so = getSelectedOutputStrings()); SET_VECTOR_ELT(list, i, so); UNPROTECT(1); } R::singleton().SetCurrentSelectedOutputUserNumber(save); - setAttrib(list, R_NamesSymbol, attr); + Rf_setAttrib(list, R_NamesSymbol, attr); UNPROTECT(2); } @@ -600,34 +600,34 @@ getSelOut(void) return list; } - PROTECT(list = allocVector(VECSXP, cols)); - PROTECT(attr = allocVector(STRSXP, cols)); + Rf_protect(list = Rf_allocVector(VECSXP, cols)); + Rf_protect(attr = Rf_allocVector(STRSXP, cols)); for (c = 0; c < cols; ++c) { VarInit(&vn); R::singleton().GetSelectedOutputValue(0, c, &vn); - PROTECT(col = getCol(c)); + Rf_protect(col = getCol(c)); SET_VECTOR_ELT(list, c, col); - SET_STRING_ELT(attr, c, mkChar(vn.u.sVal)); + SET_STRING_ELT(attr, c, Rf_mkChar(vn.u.sVal)); UNPROTECT(1); VarClear(&vn); } - setAttrib(list, R_NamesSymbol, attr); + Rf_setAttrib(list, R_NamesSymbol, attr); // Turn the data "list" into a "data.frame" // see model.c - PROTECT(klass = mkString("data.frame")); - setAttrib(list, R_ClassSymbol, klass); + Rf_protect(klass = Rf_mkString("data.frame")); + Rf_setAttrib(list, R_ClassSymbol, klass); UNPROTECT(1); - PROTECT(row_names = allocVector(INTSXP, rows-1)); + Rf_protect(row_names = Rf_allocVector(INTSXP, rows-1)); for (r = 0; r < rows-1; ++r) INTEGER(row_names)[r] = r+1; - setAttrib(list, R_RowNamesSymbol, row_names); + Rf_setAttrib(list, R_RowNamesSymbol, row_names); UNPROTECT(1); UNPROTECT(2); @@ -646,21 +646,21 @@ getSelOutLst(void) SEXP so; char buffer[80]; - PROTECT(list = allocVector(VECSXP, n)); - PROTECT(attr = allocVector(STRSXP, n)); + Rf_protect(list = Rf_allocVector(VECSXP, n)); + Rf_protect(attr = Rf_allocVector(STRSXP, n)); int save = R::singleton().GetCurrentSelectedOutputUserNumber(); for (int i = 0; i < n; ++i) { int d = R::singleton().GetNthSelectedOutputUserNumber(i); ::snprintf(buffer, sizeof(buffer), "n%d", d); - SET_STRING_ELT(attr, i, mkChar(buffer)); + SET_STRING_ELT(attr, i, Rf_mkChar(buffer)); R::singleton().SetCurrentSelectedOutputUserNumber(d); - PROTECT(so = getSelOut()); + Rf_protect(so = getSelOut()); SET_VECTOR_ELT(list, i, so); UNPROTECT(1); } R::singleton().SetCurrentSelectedOutputUserNumber(save); - setAttrib(list, R_NamesSymbol, attr); + Rf_setAttrib(list, R_NamesSymbol, attr); UNPROTECT(2); } @@ -671,8 +671,8 @@ SEXP getVersionString(void) { SEXP ans = R_NilValue; - PROTECT(ans = allocVector(STRSXP, 1)); - SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetVersionString())); + Rf_protect(ans = Rf_allocVector(STRSXP, 1)); + SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetVersionString())); UNPROTECT(1); return ans; } @@ -691,10 +691,10 @@ getWarningStrings(void) { lines.push_back(line); } - PROTECT(ans = allocVector(STRSXP, lines.size())); + Rf_protect(ans = Rf_allocVector(STRSXP, lines.size())); for (size_t i = 0; i < lines.size(); ++i) { - SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); + SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str())); } UNPROTECT(1); } @@ -708,10 +708,10 @@ listComps(void) std::list< std::string > lc = R::singleton().ListComponents(); if (lc.size() > 0) { - PROTECT(ans = allocVector(STRSXP, lc.size())); + Rf_protect(ans = Rf_allocVector(STRSXP, lc.size())); std::list< std::string >::iterator li = lc.begin(); for (int i = 0; li != lc.end(); ++i, ++li) { - SET_STRING_ELT(ans, i, mkChar((*li).c_str())); + SET_STRING_ELT(ans, i, Rf_mkChar((*li).c_str())); } UNPROTECT(1); return(ans); @@ -726,14 +726,14 @@ loadDB(SEXP filename) const char* name; // check args - if (!isString(filename) || length(filename) != 1) { - error("'filename' is not a single string"); + if (!Rf_isString(filename) || Rf_length(filename) != 1) { + Rf_error("'filename' is not a single string"); } name = CHAR(STRING_ELT(filename, 0)); if (R::singleton().LoadDatabase(name) != VR_OK) { - error("%s", R::singleton().GetErrorString()); + Rf_error("%s", R::singleton().GetErrorString()); } return(R_NilValue); @@ -743,11 +743,11 @@ SEXP loadDBLst(SEXP input) { // check args - if (!isString(input)) { - error("a character vector argument expected"); + if (!Rf_isString(input)) { + Rf_error("a character vector argument expected"); } - int n = length(input); + int n = Rf_length(input); std::ostringstream *poss = new std::ostringstream(); for (int i = 0; i < n; ++i) { @@ -759,7 +759,7 @@ loadDBLst(SEXP input) if (R::singleton().LoadDatabaseString((*poss).str().c_str()) != VR_OK) { // all dtors must be called before error delete poss; - error("%s", R::singleton().GetErrorString()); + Rf_error("%s", R::singleton().GetErrorString()); } delete poss; @@ -772,14 +772,14 @@ loadDBStr(SEXP input) const char* string; // check args - if (!isString(input) || length(input) != 1) { - error("'input' is not a single string"); + if (!Rf_isString(input) || Rf_length(input) != 1) { + Rf_error("'input' is not a single string"); } string = CHAR(STRING_ELT(input, 0)); if (R::singleton().LoadDatabaseString(string) != VR_OK) { - error("%s", R::singleton().GetErrorString()); + Rf_error("%s", R::singleton().GetErrorString()); } return(R_NilValue); @@ -789,7 +789,7 @@ SEXP runAccum(void) { if (R::singleton().RunAccumulated() != VR_OK) { - error("%s", R::singleton().GetErrorString()); + Rf_error("%s", R::singleton().GetErrorString()); } return(R_NilValue); } @@ -800,13 +800,13 @@ runFile(SEXP filename) const char* name; // check args - if (!isString(filename) || length(filename) != 1 || STRING_ELT(filename, 0) == NA_STRING) { - error("'filename' must be a single character string"); + if (!Rf_isString(filename) || Rf_length(filename) != 1 || STRING_ELT(filename, 0) == NA_STRING) { + Rf_error("'filename' must be a single character string"); } name = CHAR(STRING_ELT(filename, 0)); if (R::singleton().RunFile(name) != VR_OK) { - error("%s", R::singleton().GetErrorString()); + Rf_error("%s", R::singleton().GetErrorString()); } return(R_NilValue); @@ -818,13 +818,13 @@ runString(SEXP input) const char* in; // check args - if (!isString(input)) { - error("a character vector argument expected"); + if (!Rf_isString(input)) { + Rf_error("a character vector argument expected"); } in = CHAR(STRING_ELT(input, 0)); if (R::singleton().RunString(in) != VR_OK) { - error("%s", R::singleton().GetErrorString()); + Rf_error("%s", R::singleton().GetErrorString()); } return(R_NilValue); @@ -834,11 +834,11 @@ SEXP runStringLst(SEXP input) { // check args - if (!isString(input)) { - error("a character vector argument expected"); + if (!Rf_isString(input)) { + Rf_error("a character vector argument expected"); } - int n = length(input); + int n = Rf_length(input); std::ostringstream *poss = new std::ostringstream(); for (int i = 0; i < n; ++i) { @@ -849,7 +849,7 @@ runStringLst(SEXP input) if (R::singleton().RunString((*poss).str().c_str()) != VR_OK) { delete poss; - error("%s", R::singleton().GetErrorString()); + Rf_error("%s", R::singleton().GetErrorString()); } delete poss; @@ -862,8 +862,8 @@ setDumpFileName(SEXP filename) const char* name; SEXP ans = R_NilValue; // check args - if (!isString(filename) || length(filename) != 1) { - error("SetDumpFileName:filename is not a single string\n"); + if (!Rf_isString(filename) || Rf_length(filename) != 1) { + Rf_error("SetDumpFileName:filename is not a single string\n"); } name = CHAR(STRING_ELT(filename, 0)); @@ -876,9 +876,9 @@ setDumpFileOn(SEXP value) { SEXP ans = R_NilValue; // check args - if (!isLogical(value) || length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) { + if (!Rf_isLogical(value) || Rf_length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) { R::singleton().AddError("SetDumpFileOn: value must either be \"TRUE\" or \"FALSE\""); - error("value must either be \"TRUE\" or \"FALSE\"\n"); + Rf_error("value must either be \"TRUE\" or \"FALSE\"\n"); } R::singleton().SetDumpFileOn(LOGICAL(value)[0]); return(ans); @@ -889,8 +889,8 @@ setDumpStringOn(SEXP value) { SEXP ans = R_NilValue; // check args - if (!isLogical(value) || length(value) != 1) { - error("SetDumpStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); + if (!Rf_isLogical(value) || Rf_length(value) != 1) { + Rf_error("SetDumpStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); } R::singleton().SetDumpStringOn(LOGICAL(value)[0]); return(ans); @@ -902,8 +902,8 @@ setErrorFileName(SEXP filename) const char* name; SEXP ans = R_NilValue; // check args - if (!isString(filename) || length(filename) != 1) { - error("SetErrorFileName:filename is not a single string\n"); + if (!Rf_isString(filename) || Rf_length(filename) != 1) { + Rf_error("SetErrorFileName:filename is not a single string\n"); } name = CHAR(STRING_ELT(filename, 0)); @@ -916,9 +916,9 @@ setErrorFileOn(SEXP value) { SEXP ans = R_NilValue; // check args - if (!isLogical(value) || length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) { + if (!Rf_isLogical(value) || Rf_length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) { R::singleton().AddError("SetErrorFileOn: value must either be \"TRUE\" or \"FALSE\""); - error("value must either be \"TRUE\" or \"FALSE\"\n"); + Rf_error("value must either be \"TRUE\" or \"FALSE\"\n"); } R::singleton().SetErrorFileOn(LOGICAL(value)[0]); return(ans); @@ -929,8 +929,8 @@ setErrorStringOn(SEXP value) { SEXP ans = R_NilValue; // check args - if (!isLogical(value) || length(value) != 1) { - error("SetErrorStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); + if (!Rf_isLogical(value) || Rf_length(value) != 1) { + Rf_error("SetErrorStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); } R::singleton().SetErrorStringOn(LOGICAL(value)[0]); return(ans); @@ -942,8 +942,8 @@ setLogFileName(SEXP filename) const char* name; SEXP ans = R_NilValue; // check args - if (!isString(filename) || length(filename) != 1) { - error("SetLogFileName:filename is not a single string\n"); + if (!Rf_isString(filename) || Rf_length(filename) != 1) { + Rf_error("SetLogFileName:filename is not a single string\n"); } name = CHAR(STRING_ELT(filename, 0)); @@ -956,9 +956,9 @@ setLogFileOn(SEXP value) { SEXP ans = R_NilValue; // check args - if (!isLogical(value) || length(value) != 1) { + if (!Rf_isLogical(value) || Rf_length(value) != 1) { R::singleton().AddError("SetLogFileOn: value must either be \"TRUE\" or \"FALSE\""); - error("value must either be \"TRUE\" or \"FALSE\""); + Rf_error("value must either be \"TRUE\" or \"FALSE\""); } R::singleton().SetLogFileOn(LOGICAL(value)[0]); return(ans); @@ -969,8 +969,8 @@ setLogStringOn(SEXP value) { SEXP ans = R_NilValue; // check args - if (!isLogical(value) || length(value) != 1) { - error("SetLogStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); + if (!Rf_isLogical(value) || Rf_length(value) != 1) { + Rf_error("SetLogStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); } R::singleton().SetLogStringOn(LOGICAL(value)[0]); return(ans); @@ -982,8 +982,8 @@ setOutputFileName(SEXP filename) const char* name; SEXP ans = R_NilValue; // check args - if (!isString(filename) || length(filename) != 1) { - error("SetOutputFileName:filename is not a single string\n"); + if (!Rf_isString(filename) || Rf_length(filename) != 1) { + Rf_error("SetOutputFileName:filename is not a single string\n"); } name = CHAR(STRING_ELT(filename, 0)); @@ -996,8 +996,8 @@ setOutputFileOn(SEXP value) { SEXP ans = R_NilValue; // check args - if (!isLogical(value) || length(value) != 1) { - error("value must either be \"TRUE\" or \"FALSE\"\n"); + if (!Rf_isLogical(value) || Rf_length(value) != 1) { + Rf_error("value must either be \"TRUE\" or \"FALSE\"\n"); } R::singleton().SetOutputFileOn(LOGICAL(value)[0]); return(ans); @@ -1008,8 +1008,8 @@ setOutputStringOn(SEXP value) { SEXP ans = R_NilValue; // check args - if (!isLogical(value) || length(value) != 1) { - error("SetOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); + if (!Rf_isLogical(value) || Rf_length(value) != 1) { + Rf_error("SetOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); } R::singleton().SetOutputStringOn(LOGICAL(value)[0]); return(ans); @@ -1020,11 +1020,11 @@ setSelectedOutputFileName(SEXP nuser, SEXP filename) { SEXP ans = R_NilValue; // check args - if (!isInteger(nuser) || length(nuser) != 1) { - error("SetSelectedOutputFileName:nuser must be a single integer\n"); + if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) { + Rf_error("SetSelectedOutputFileName:nuser must be a single integer\n"); } - if (!isString(filename) || length(filename) != 1) { - error("SetSelectedOutputFileName:filename is not a single string\n"); + if (!Rf_isString(filename) || Rf_length(filename) != 1) { + Rf_error("SetSelectedOutputFileName:filename is not a single string\n"); } int save = R::singleton().GetCurrentSelectedOutputUserNumber(); const char* name = CHAR(STRING_ELT(filename, 0)); @@ -1039,11 +1039,11 @@ setSelectedOutputFileOn(SEXP nuser, SEXP value) { SEXP ans = R_NilValue; // check args - if (!isInteger(nuser) || length(nuser) != 1) { - error("nuser must be a single integer\n"); + if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) { + Rf_error("nuser must be a single integer\n"); } - if (!isLogical(value) || length(value) != 1) { - error("value must either be \"TRUE\" or \"FALSE\"\n"); + if (!Rf_isLogical(value) || Rf_length(value) != 1) { + Rf_error("value must either be \"TRUE\" or \"FALSE\"\n"); } int save = R::singleton().GetCurrentSelectedOutputUserNumber(); R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]); @@ -1057,11 +1057,11 @@ setSelectedOutputStringOn(SEXP nuser, SEXP value) { SEXP ans = R_NilValue; // check args - if (!isInteger(nuser) || length(nuser) != 1) { - error("SetSelectedOutputStringOn:nuser must be a single integer\n"); + if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) { + Rf_error("SetSelectedOutputStringOn:nuser must be a single integer\n"); } - if (!isLogical(value) || length(value) != 1) { - error("SetSelectedOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); + if (!Rf_isLogical(value) || Rf_length(value) != 1) { + Rf_error("SetSelectedOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); } int save = R::singleton().GetCurrentSelectedOutputUserNumber(); R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]); diff --git a/R/build-databases.R b/R/build-databases.R index f65156d9..6e651cf6 100644 --- a/R/build-databases.R +++ b/R/build-databases.R @@ -10,19 +10,23 @@ ##phreeqc.dat.string <- paste(scan("../database/phreeqc.dat", what="", sep="\n"), collapse="\n") ##wateq4f.dat.string <- paste(scan("../database/wateq4f.dat", what="", sep="\n"), collapse="\n") # lists -Amm.dat <- scan("Amm.ascii", what="", sep="\n") -ColdChem.dat <- scan("ColdChem.ascii", what="", sep="\n") -core10.dat <- scan("core10.ascii", what="", sep="\n") -ex15.dat <- scan("ex15.ascii", what="", sep="\n") -frezchem.dat <- scan("frezchem.ascii", what="", sep="\n") -iso.dat <- scan("iso.ascii", what="", sep="\n") -llnl.dat <- scan("llnl.ascii", what="", sep="\n") -minteq.dat <- scan("minteq.ascii", what="", sep="\n") -minteq.v4.dat <- scan("minteq.v4.ascii", what="", sep="\n") -pitzer.dat <- scan("pitzer.ascii", what="", sep="\n") -sit.dat <- scan("sit.ascii", what="", sep="\n") -Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n") -phreeqc.dat <- scan("phreeqc.ascii", what="", sep="\n") -wateq4f.dat <- scan("wateq4f.ascii", what="", sep="\n") +Amm.dat <- scan("Amm.ascii", what="", sep="\n") +ColdChem.dat <- scan("ColdChem.ascii", what="", sep="\n") +core10.dat <- scan("core10.ascii", what="", sep="\n") +ex15.dat <- scan("ex15.ascii", what="", sep="\n") +frezchem.dat <- scan("frezchem.ascii", what="", sep="\n") +iso.dat <- scan("iso.ascii", what="", sep="\n") +Kinec_v3.dat <- scan("Kinec_v3.ascii", what="", sep="\n") +Kinec.v2.dat <- scan("Kinec.v2.ascii", what="", sep="\n") +llnl.dat <- scan("llnl.ascii", what="", sep="\n") +minteq.dat <- scan("minteq.ascii", what="", sep="\n") +minteq.v4.dat <- scan("minteq.v4.ascii", what="", sep="\n") +phreeqc_rates.dat <- scan("phreeqc_rates.ascii", what="", sep="\n") +PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n") +pitzer.dat <- scan("pitzer.ascii", what="", sep="\n") +sit.dat <- scan("sit.ascii", what="", sep="\n") +Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n") +phreeqc.dat <- scan("phreeqc.ascii", what="", sep="\n") +wateq4f.dat <- scan("wateq4f.ascii", what="", sep="\n") save(list = ls(all = TRUE), file = "phreeqc/data/databases.rda", compress = "xz") rm(list = ls(all = TRUE)) diff --git a/R/phreeqc.R.in b/R/phreeqc.R.in index 6f62c9a9..b53d6655 100644 --- a/R/phreeqc.R.in +++ b/R/phreeqc.R.in @@ -1377,37 +1377,6 @@ function(nuser, value) { -##' @name phreeqc.dat -##' @title The phreeqc.dat database -##' @description phreeqc.dat is a phreeqc database file derived from PHREEQE, -##' which is consistent with wateq4f.dat, but has a smaller set of elements and -##' aqueous species. The database has been reformatted for use by -##' \code{\link{phrLoadDatabaseString}}. -##' @docType data -##' @family Databases -##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} -##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat) -##' @keywords dataset -NULL - - - -##' @name ex15.dat -##' @title The ex15.dat database -##' @description ex15.dat is a database used by example 15 (\code{\link{ex15}}). -##' The database has been reformatted for use by -##' \code{\link{phrLoadDatabaseString}}. -##' @docType data -##' @family Databases -##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} -##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat) -##' @keywords dataset -NULL - - - ##' @name Amm.dat ##' @title The Amm.dat database. ##' @description Amm.dat is the same as phreeqc.dat, except that ammonia redox @@ -1456,14 +1425,16 @@ NULL -##' @name Tipping_Hurley.dat -##' @title The Tipping_Hurley.dat database -##' @description Tipping_Hurley.dat is a database for organic-ligand -##' binding approximating WHAM by Tipping and Hurley. +##' @name ex15.dat +##' @title The ex15.dat database +##' @description ex15.dat is a database used by example 15 (\code{\link{ex15}}). +##' The database has been reformatted for use by ##' \code{\link{phrLoadDatabaseString}}. ##' @docType data ##' @family Databases -##' @usage Tipping_Hurley.dat # phrLoadDatabaseString(Tipping_Hurley.dat) +##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} +##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat) ##' @keywords dataset NULL @@ -1484,15 +1455,51 @@ NULL -##' @name wateq4f.dat -##' @title The wateq4f.dat database. -##' @description wateq4f.dat is a database derived from WATEQ4F. The database -##' has been reformatted for use by \code{\link{phrLoadDatabaseString}}. +##' @name iso.dat +##' @title The iso.dat database. +##' @description iso.dat is a partial implementation of the individual component +##' approach to isotope calculations as described by Thorstenson and Parkhurst. +##' The database has been reformatted for use by +##' \code{\link{phrLoadDatabaseString}}. ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} -##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat) +##' @usage iso.dat # phrLoadDatabaseString(iso.dat) +##' @keywords dataset +NULL + + + +##' @name Kinec_v3.dat +##' @title Thermodynamic and rates database from Oelkers and coworkers. +##' @description Kinec_v3.dat contains the parameters for calculating mineral +##' dissolution rates for primary and secondary silicate minerals using the equations +##' and parameters reported by Hermanska et al. (2022, 2023), and dissolution rates +##' for other non)-silicate mineral systems using the equations and parameters +##' reported by Oelkers and Addassi (2024, in preparation). +##' @docType data +##' @family Databases +##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation). +##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @usage Kinec_v3.dat # phrLoadDatabaseString(Kinec_v3.dat) +##' @keywords dataset +NULL + + + +##' @name Kinec.v2.dat +##' @title Thermodynamic and rates database from Oelkers and coworkers. +##' @description Kinec.v2.dat contains the parameters for calculating mineral +##' dissolution rates for primary and secondary silicate minerals using the equations +##' and parameters reported by Hermanska et al. (2022, 2023), and dissolution rates +##' for other non)-silicate mineral systems using the equations and parameters +##' reported by Oelkers and Addassi (2024, in preparation). +##' @docType data +##' @family Databases +##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation). +##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @usage Kinec.v2.dat # phrLoadDatabaseString(Kinec.v2.dat) ##' @keywords dataset NULL @@ -1543,6 +1550,56 @@ NULL +##' @name phreeqc_rates.dat +##' @title Thermodynamic and rates database +##' @description Same as the phreeqc.dat database, but with new data blocks +##' RATE_PARAMETERS_HERMANSKA, RATE_PARAMETERS_PK, and +##' RATE_PARAMETERS_SVD that tabulate rate parameters from Hermanska +##' and others (2023), Palandri and Kharaka (2004), and Sverdrup and +##' others (2019). The Sverdrup parameters are only for two minerals +##' as a demonstration. Basic functions RATE_HERMANSKA, RATE_PK, and +##' RATE_SVD can be used to calculate rates using the corresponding +##' parameters. +##' @docType data +##' @family Databases +##' @references Hermanska and others (2023), Palandri and Kharaka (2004), +##' and Sverdrup and others (2019). +##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @usage phreeqc_rates.dat # phrLoadDatabaseString(phreeqc_rates.dat) +##' @keywords dataset +NULL + + + +##' @name PHREEQC_ThermoddemV1.10_15Dec2020.dat +##' @title Thermochemical Database from the BRGM institute (French Geological Survey) +##' @description Thermochemical Database from the BRGM institute (French Geological Survey) +##' @docType data +##' @family Databases +##' @references \url{https://thermoddem.brgm.fr/} +##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat +##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat) +NULL + + + +##' @name phreeqc.dat +##' @title The phreeqc.dat database +##' @description phreeqc.dat is a phreeqc database file derived from PHREEQE, +##' which is consistent with wateq4f.dat, but has a smaller set of elements and +##' aqueous species. The database has been reformatted for use by +##' \code{\link{phrLoadDatabaseString}}. +##' @docType data +##' @family Databases +##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} +##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat) +##' @keywords dataset +NULL + + + ##' @name pitzer.dat ##' @title The pitzer.dat database. ##' @description pitzer.dat is a database for the specific-ion-interaction model @@ -1574,17 +1631,28 @@ NULL -##' @name iso.dat -##' @title The iso.dat database. -##' @description iso.dat is a partial implementation of the individual component -##' approach to isotope calculations as described by Thorstenson and Parkhurst. -##' The database has been reformatted for use by +##' @name Tipping_Hurley.dat +##' @title The Tipping_Hurley.dat database +##' @description Tipping_Hurley.dat is a database for organic-ligand +##' binding approximating WHAM by Tipping and Hurley. ##' \code{\link{phrLoadDatabaseString}}. ##' @docType data ##' @family Databases +##' @usage Tipping_Hurley.dat # phrLoadDatabaseString(Tipping_Hurley.dat) +##' @keywords dataset +NULL + + + +##' @name wateq4f.dat +##' @title The wateq4f.dat database. +##' @description wateq4f.dat is a database derived from WATEQ4F. The database +##' has been reformatted for use by \code{\link{phrLoadDatabaseString}}. +##' @docType data +##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} -##' @usage iso.dat # phrLoadDatabaseString(iso.dat) +##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat) ##' @keywords dataset NULL diff --git a/ctest-shared.cmake b/ctest-shared.cmake new file mode 100644 index 00000000..a275e7f5 --- /dev/null +++ b/ctest-shared.cmake @@ -0,0 +1,32 @@ +include(CTestConfig.cmake) + +site_name(CTEST_SITE) +set(CTEST_BUILD_NAME ${CMAKE_HOST_SYSTEM_NAME}) + +set(CTEST_SOURCE_DIRECTORY "${CTEST_SCRIPT_DIRECTORY}") +set(CTEST_BINARY_DIRECTORY "${CTEST_SCRIPT_DIRECTORY}/_ctest_shared") + +##set(ENV{CXXFLAGS} "--coverage") +set(CTEST_CMAKE_GENERATOR Ninja) +set(CTEST_CONFIGURATION_TYPE Debug) +set(CTEST_BUILD_CONFIGURATION Debug) +set(CTEST_USE_LAUNCHERS 1) + +set(CTEST_UPDATE_TYPE git) +set(CTEST_UPDATE_COMMAND git) +set(CTEST_UPDATE_VERSION_ONLY TRUE) + +##set(CTEST_COVERAGE_COMMAND "gcov") +##find_program(CTEST_MEMORYCHECK_COMMAND NAMES valgrind) + +ctest_empty_binary_directory(${CTEST_BINARY_DIRECTORY}) +ctest_start("Continuous") +ctest_update() +ctest_configure(OPTIONS "-L;-DBUILD_SHARED_LIBS:BOOL=ON") +ctest_build() +ctest_test() +#ctest_coverage() +if (CTEST_MEMORYCHECK_COMMAND) + ctest_memcheck() +endif() +##ctest_submit() diff --git a/database/Amm.dat b/database/Amm.dat index e40c6bb2..c7169124 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -1,1405 +1,1417 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# Created 22 May 2024 19:55:37 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat + # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES # -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw # -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 0 -E e- 0 0.0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 NO3 -N(+3) NO2- 0 NO2 -N(0) N2 0 N -# N(-3) NH4+ NH4 14.0067 -Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu -# redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas -Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +H H+ -1 H 1.008 +H(0) H2 0 H +H(1) H+ -1 H +E e- 1 0 0 +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2 HCO3 12.0111 +C(+4) CO3-2 2 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 NO3 +N(+3) NO2- 0 NO2 +N(0) N2 0 N +#N(-3) NH4+ 0 NH4 14.0067 +Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) - -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -gamma 9 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif + +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) +# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O + -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence -Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M -Mg+2 = Mg+2 - -gamma 5.5 0.20 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 -Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 -# for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 - -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 -K+ = K+ - -gamma 3.5 0.015 - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 - -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 -Fe+2 = Fe+2 - -gamma 6.0 0 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 -Mn+2 = Mn+2 - -gamma 6.0 0 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 -Al+3 = Al+3 - -gamma 9.0 0 - -dw 0.559e-9 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. -Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -dw 0.848e-9 100 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 -Sr+2 = Sr+2 - -gamma 5.260 0.121 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 -H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 -Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute -CO3-2 = CO3-2 - -gamma 5.4 0 - -dw 0.955e-9 28.9 14.3 98.1 - -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 - -viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00 -SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -dw 1.07e-9 187 2.64 22.6 - -Vm 9.379 3.26 0 -7.13 4.30 0 0 0 -3.73e-2 0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -1.83 1.907 4.8e-4 1.7e-3 -1.60e-2 4.40 -0.143 -NO3- = NO3- - -gamma 3.0 0 - -dw 1.9e-9 184 1.85 3.85 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 - -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 -AmmH+ = AmmH+ - -gamma 2.5 0 - -dw 1.98e-9 312 0.95 4.53 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -H3BO3 = H3BO3 - -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt -PO4-3 = PO4-3 - -gamma 4.0 0 - -dw 0.612e-9 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 -F- = F- - -gamma 3.5 0 - -dw 1.46e-9 10 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 Li+ = Li+ - -gamma 6.0 0 - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 + -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 +Na+ = Na+ + -gamma 4 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 +K+ = K+ + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.2 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5 0.165 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 +Sr+2 = Sr+2 + -gamma 5.26 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 +Ba+2 = Ba+2 + -gamma 5 0 + -gamma 4 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 +Fe+2 = Fe+2 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 + -dw 0.559e-9 +H4SiO4 = H4SiO4 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 +CO3-2 = CO3-2 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 +SO4-2 = SO4-2 + -gamma 5 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 +NO3- = NO3- + -gamma 3 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 + -dw 1.9e-9 104 1.11 +AmmH+ = AmmH+ + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt + -dw 1.1e-9 +PO4-3 = PO4-3 + -gamma 4 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 +F- = F- + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3.0 0 - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 + -gamma 3 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 - -gamma 5.0 0 - -dw 0.715e-9 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -gamma 5 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 Cd+2 = Cd+2 - -dw 0.717e-9 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 Pb+2 = Pb+2 - -dw 0.945e-9 - -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 Cu+2 = Cu+2 - -gamma 6.0 0 - -dw 0.733e-9 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -gamma 6 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 H+ + Cl- = HCl - -log_k -0.5 - -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C - -gamma 0 0.4256 - -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329 - -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -dw 1.18e-9 -182 0.351 -4.94 - -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 - -dw 1.18e-9 -182 0.351 -4.94 - -viscosity 0 0.117 -2.91e-2 0 0 0 0.896 + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 -2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 - -analytical_expression 8.68 -0.0103 -2190 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 14.58 1.84 4.14 -2.46 -3.20 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.2 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 + -log_k 41.071 -delta_h -61.039 kcal - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988 - -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15 2.861 HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5 0 + -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 - -delta_h -60.140 kcal - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -log_k 33.65 + -delta_h -60.14 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 HS- + H+ = H2S - -log_k 6.994 - -delta_h -5.30 kcal - -analytical -11.17 0.02386 3279.0 - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 -2H2S = (H2S)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -log_k 6.994; -delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 H2Sg = HSg- + H+ - -log_k -6.994 - -delta_h 5.30 kcal - -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt -2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 - -delta_h -43.760 kcal - -gamma 3.0 0 - -dw 1.91e-9 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -log_k 28.57 + -delta_h -43.76 kcal + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 -AmmH+ = Amm + H+ - -log_k -9.252 - -delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -dw 2.28e-9 - -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -log_k 207.08 + -delta_h -312.13 kcal + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 +# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -dw 1.98e-9 203 1.47 2.644 6.81e-2 +AmmH+ = Amm + H+ +#NH4+ = NH3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 AmmH+ + SO4-2 = AmmHSO4- - -log_k 1.11; -delta_h 13.2 kcal - -gamma 5 -0.163 - -Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1 - -dw 1.1e-9 400 1.85 200 - -viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507 +#NH4+ + SO4-2 = NH4SO4- + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.3 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 + -dw 1.35e-9 500 12.5 3 -1 H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal + -log_k -9.24 + -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal + -log_k -0.4 + -delta_h 1.85 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal + -log_k 7.63 + -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 - -delta_h -1.614 kcal + -log_k 13.67 + -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 - -delta_h -1.846 kcal + -log_k 20.28 + -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 - -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 + -log_k 12.346 + -delta_h -3.53 kcal + -gamma 5 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -dw 0.846e-9 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 -PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 + -log_k 19.553 + -delta_h -4.52 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3 H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt + -log_k 3.76 + -delta_h 4.55 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 + -log_k -12.78 Ca+2 + CO3-2 = CaCO3 - -log_k 3.224 - -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435 - -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 - -gamma 6.0 0 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6 0 + -Vm 30.19 .01 5.75 -2.78 .308 5.4 -dw 5.06e-10 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal + -log_k 2.25 + -delta_h 1.325 kcal -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt + -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 + -log_k 1.08 Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 + -log_k 6.459 + -delta_h 3.1 kcal + -gamma 5.4 0 Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 + -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 + -log_k 1.408 -delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal - # -gamma 5.5 0.0 - # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 + -log_k -11.44 -delta_h 15.952 kcal - -gamma 6.5 0 + -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.991 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 + -log_k 11.399 -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt -dw 4.78e-10 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt Mg+2 + SO4-2 = MgSO4 - -log_k 2.42; -delta_h 19.0 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 0 0.20 - -Vm 13.18 -25.67 -21.23 0 0.800 0 0 0 0 0 - -dw 4.45e-10 - -viscosity -0.590 0.768 -3.8e-4 0.283 1.1e-3 1.09 0 + -gamma 0 0.2 + -log_k 2.42; -delta_h 19 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.6 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 7 0.047 - -Vm 12.725 -28.73 0.219 0 -0.264 0 23.44 0 0.213 5.1e-2 - -Dw 1e-9 -2926 6.10e-2 -5.41 - -viscosity -0.162 9.6e-4 -4.65e-2 0.179 1.56e-2 1.66 0 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8 0 0.965 Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 + -log_k 6.589 + -delta_h 3.1 kcal + -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 + -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 + -log_k 1.513 -delta_h 3.4 kcal - -gamma 5.4 0 + -gamma 5.4 0 Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt + -log_k 1.82 + -delta_h 3.2 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH - -log_k -10 # remove this complex -# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC - # -log_k 1.27 - # -delta_h 8.91 kcal - # -dw 1.2e-9 -400 1e-10 1e-10 - # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 - # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 + -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.18; -delta_h 27 kJ - -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62–71. - -gamma 0 0.23 - -dw 6.73e-10 -400 1e-10 1e-10 - -Vm 9 -6 - -viscosity 0 0 0 0.1 3e-2 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -gamma 0 0 - -Vm 9.993 -8.75 0 -2.95 2.59 0 8.40 0 -1.82e-2 0.672 - -dw 1.183e-9 438 1e-10 1e-10 - -viscosity 7.94e-2 6.96e-2 1.51e-2 7.62e-2 2.84e-2 1.74 0.120 + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.5 0.392 0.521 Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -4.022 8.217e-3 0 0 1.90e5 # arcanite solubility, 0 - 200 oC - -gamma 0 8.3e-3 - -Vm 8.942 -5.05 -15.03 0 3.61 0 25.14 0 -5.06e-2 0.166 - -dw 5.11e-10 1694 -0.587 -4.43 - -viscosity -2.71 3.09 6e-4 -0.629 9.38e-2 0.778 0.975 + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 + -dw 0.9e-9 63 8.48 0 1.8 K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - -log_k -31.0 + -log_k -9.5 + -delta_h 13.2 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + -log_k -31 -delta_h 30.3 kcal - -gamma 5.0 0 + -gamma 5 0 Fe+2 + Cl- = FeCl+ - -log_k 0.14 + -log_k 0.14 Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 + -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 + -log_k 2 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 + -log_k 2.25 + -delta_h 3.23 kcal + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 -Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 -Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 + -log_k 1.08 +Fe+2 + 2 HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3 HS- = Fe(HS)3- + -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 + -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 + -log_k 2.7 + -gamma 5.4 0 Fe+2 + F- = FeF+ - -log_k 1.0 + -log_k 1 Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 + -log_k -13.02 + -delta_h 9.68 kcal + -gamma 9 0 Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal + -log_k -12.56 + -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - -log_k -20.57 - -delta_h 28.565 kcal + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + -log_k -20.57 + -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal + -log_k -2.95 + -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal + -log_k -6.3 + -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5 0 Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 + -log_k 2.13 + -gamma 5 0 Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 + -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5 0 Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 + -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal + -log_k 5.38 + -delta_h 4.6 kcal Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5 0 Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 + -log_k 5.43 + -gamma 5.4 0 Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5 0 Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5 0 Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal + -log_k 14 + -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - -log_k -34.8 - -gamma 5.0 0 + -log_k -10.59 + -delta_h 14.4 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + -log_k -34.8 + -gamma 5 0 Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 + -log_k 0.61 + -gamma 5 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 + -log_k 0.25 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 + -log_k -0.31 + -gamma 5 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 + -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 + -log_k 1.95 + -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -log_k 2.25 + -delta_h 3.37 kcal + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 - -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 + -log_k 0.84 + -gamma 5 0 Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 + -log_k -25.51 + -delta_h 25.8 kcal + -gamma 9 0 Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -log_k -5 + -delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 + -log_k -10.1 + -delta_h 26.9 kcal + -gamma 5.4 0 + -analytic 88.5 0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 + -log_k -22.7 + -delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 + -gamma 4.5 0 -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 + -log_k 3.5 -delta_h 2.29 kcal - -gamma 4.5 0 -Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + -log_k 5 -delta_h 3.11 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 + -log_k 0.46 Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 + -log_k 7 + -delta_h 1.06 kcal + -gamma 5.4 0 Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 + -log_k 12.7 + -delta_h 1.98 kcal + -gamma 5.4 0 Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal + -log_k 16.8 + -delta_h 2.16 kcal Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 + -log_k 19.4 + -delta_h 2.2 kcal + -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 - # log_k 20.6 - # delta_h 1.840 kcal + # log_k 20.6 + # delta_h 1.840 kcal # Al+3 + 6 F- = AlF6-3 - # log_k 20.6 + # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 + -log_k -23 + -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 - -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt + -log_k 30.18 + -delta_h -16.26 kcal + -gamma 5 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 + -log_k -13.47 + -gamma 5 0 Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 + -log_k 0.982 -delta_h 5.56 kcal - -analytic -3.0938 0.013669 + -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 + -log_k -13.29 + -gamma 5 0 Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 + -log_k 0.64 + -gamma 5 0 Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 -Cu+ + 2Cl- = CuCl2- - -log_k 5.50 + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2 Cl- = CuCl2- + -log_k 5.5 -delta_h -0.42 kcal - -gamma 4.0 0 -Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + -log_k 5.7 -delta_h 0.26 kcal - -gamma 5.0 0.0 -Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 + -gamma 5 0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 -Cu+2 + Cl- = CuCl+ - -log_k 0.43 + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 -delta_h 8.65 kcal - -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 + -gamma 4 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2 Cl- = CuCl2 + -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 -Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 + -Vm 26.8 0 -136 +Cu+2 + 3 Cl- = CuCl3- + -log_k -2.29 -delta_h 13.69 kcal - -gamma 4.0 0 -Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + -log_k -4.59 -delta_h 17.78 kcal - -gamma 5.0 0 -Cu+2 + F- = CuF+ - -log_k 1.26 + -gamma 5 0 +Cu+2 + F- = CuF+ + -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 + -log_k -8 + -gamma 4 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 + -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 + -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - -log_k -10.359 + -log_k -39.6 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + -log_k -10.359 -delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 + -analytical 2.497 0 -3833 Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 -Cu+2 + 3HS- = Cu(HS)3- - -log_k 25.9 + -log_k 2.31 + -delta_h 1.22 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3 HS- = Cu(HS)3- + -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 + -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 + -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 + -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 + -log_k -41.2 Zn+2 + Cl- = ZnCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 7.79 kcal - -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 + -gamma 4 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 + -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 -Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3 Cl- = ZnCl3- + -log_k 0.5 -delta_h 9.56 kcal - -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 -Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 + -gamma 4 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4 Cl- = ZnCl4-2 + -log_k 0.2 -delta_h 10.96 kcal - -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 -Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 -Zn+2 + 2HS- = Zn(HS)2 - -log_k 14.94 -Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 + -gamma 5 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2 HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3 HS- = Zn(HS)3- + -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 -Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 + -log_k 5.3 +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 + -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 + -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 -Zn+2 + Br- = ZnBr+ - -log_k -0.58 -Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 -Zn+2 + F- = ZnF+ - -log_k 1.15 + -Vm 2.51 0 18.8 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2 Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 + -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 + -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 + -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ - -log_k -9.39 + -log_k -47.35 +2 Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 -delta_h 10.9 kcal -Cd+2 + H2O + Cl- = CdOHCl + H+ - -log_k -7.404 +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ - -log_k 0.4 + -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ - -log_k 1.98 + -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 + -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 + -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 + -log_k 2.9 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 + -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 + -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 -Cd+2 + Br- = CdBr+ - -log_k 2.17 + -Vm 10.4 0 57.9 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ + -log_k 2.17 -delta_h -0.81 kcal -Cd+2 + 2Br- = CdBr2 - -log_k 2.9 -Cd+2 + F- = CdF+ - -log_k 1.1 -Cd+2 + 2F- = CdF2 - -log_k 1.5 -Cd+2 + HS- = CdHS+ - -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 - -log_k 16.53 -Cd+2 + 3HS- = Cd(HS)3- - -log_k 18.71 -Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 +Cd+2 + 2 Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2 F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2 HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3 HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4 HS- = Cd(HS)4-2 + -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 + -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 + -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 + -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 + -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 + -log_k -6.36 Pb+2 + Cl- = PbCl+ - -log_k 1.6 + -log_k 1.6 -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 + -log_k 1.8 -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt + -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 + -log_k 1.7 -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 + -log_k 1.38 -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt + -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 + -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 + -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 + -log_k 2.9 Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 + -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 - -log_k 15.27 -Pb+2 + 3HS- = Pb(HS)3- - -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - -log_k -23.88 - -delta_h 26.5 kcal + -log_k 3.47 +Pb+2 + 2 HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3 HS- = Pb(HS)3- + -log_k 16.57 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + -log_k -23.88 + -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ - -log_k 1.17 -Pb+2 + Br- = PbBr+ - -log_k 1.77 + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 -Pb+2 + F- = PbF+ - -log_k 1.25 -Pb+2 + 2F- = PbF2 - -log_k 2.56 -Pb+2 + 3F- = PbF3- - -log_k 3.42 -Pb+2 + 4F- = PbF4-2 - -log_k 3.1 +Pb+2 + 2 Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2 F- = PbF2 + -log_k 2.56 +Pb+2 + 3 F- = PbF3- + -log_k 3.42 +Pb+2 + 4 F- = PbF4-2 + -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 + -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 + -log_k -8.336 -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 + -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 - -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 - -delta_h -2.480 kcal + -log_k -10.89 + -delta_h -2.48 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 - -delta_h -1.430 kcal + -log_k -11.13 + -delta_h -1.43 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 - -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 + -log_k -9.271 + -delta_h -0.4 kcal + -analytic 155.0305 0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 - -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 + -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) + -analytic 68.2401 0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.710 kcal - -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -log_k -4.36 + -delta_h -1.71 kcal + -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 + -log_k -6.63 -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 - -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.776; -delta_h 5 kcal - -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 -Vm 65.5 Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 Vm 216 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 - Vm 147 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 - Vm 132 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 - Vm 53.8 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 + -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- - -log_k -10.6 - -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 - -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + -log_k -2.71 + -delta_h 3.34 kcal + -analytic -0.26 0 -731 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 - -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + -log_k -3.55 + -delta_h 4.72 kcal + -analytic -0.09 0 -1032 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 - -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + -log_k -3.98 + -delta_h 5.99 kcal + -analytic 0.41 0 -1309 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 - -delta_h -22.800 kcal + -log_k 8.11 + -delta_h -22.8 kcal -Vm 32.22 Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 - -delta_h -26.500 kcal + -log_k 10.8 + -delta_h -26.5 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 - -delta_h -35.300 kcal + -log_k 7.435 + -delta_h -35.3 kcal -Vm 99.35 Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 + -log_k -18.002 -delta_h 25.896 kcal -Vm 101.31 Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 - -delta_h 11.580 kcal + -log_k -19.714 + -delta_h 11.58 kcal -Vm 105.05 K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal + -log_k -20.573 + -delta_h 30.82 kcal -Vm 108.15 K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 + -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite - Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 - -delta_h 58.373 kcal + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal -Vm 156.16 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 68.34 Illite - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + -log_k -40.267 -delta_h 54.684 kcal -Vm 141.48 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 - -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 - -delta_h -10.700 kcal + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.76 + -delta_h -10.7 kcal -Vm 143.765 Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 + -log_k -4.008 -delta_h -30.845 kcal -Vm 30.39 Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal + -log_k -1 + -delta_h -14.48 kcal -Vm 20.84 Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 + -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 - -delta_h 11.300 kcal + -log_k -18.479 + -delta_h 11.3 kcal -Vm 23.48 FeS(ppt) FeS + H+ = Fe+2 + HS- - -log_k -3.915 + -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- - -log_k -4.648 + -log_k -4.648 -Vm 20.45 Sulfur - S + 2H+ + 2e- = H2S - -log_k 4.882 + S + 2 H+ + 2 e- = H2S + -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's + -log_k -36 +Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 - -delta_h -65.110 kcal + -log_k 41.38 + -delta_h -65.11 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 - -delta_h -100.640 kcal + -log_k 61.03 + -delta_h -100.64 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 + -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 + -log_k 15.2 Halite - NaCl = Cl- + Na+ - log_k 1.570 - -delta_h 1.37 + NaCl = Cl- + Na+ + log_k 1.57 + -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite - KCl = K+ + Cl- - log_k 0.900 - -delta_h 8.5 - # -analytic 3.984 0.0 -919.55 + KCl = K+ + Cl- + log_k 0.9 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 Vm 37.5 # Gases... CO2(g) CO2 = CO2 - -log_k -1.468 + -log_k -1.468 -delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.86 # critical P, atm + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm -Omega 0.225 # acentric factor H2O(g) H2O = H2O - -log_k 1.506; delta_h -44.03 kJ - -T_c 647.3; -P_c 217.60; -Omega 0.344 - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.6; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 O2(g) O2 = O2 - -log_k -2.8983 - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6; -P_c 49.80; -Omega 0.021 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 H2(g) H2 = H2 - -log_k -3.1050 - -delta_h -4.184 kJ - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2; -P_c 12.80; -Omega -0.225 + -log_k -3.105 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 N2(g) N2 = N2 - -log_k -3.1864 - -analytic -58.453 1.818e-3 3199 17.909 -27460 - -T_c 126.2; -P_c 33.50; -Omega 0.039 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.5; -Omega 0.039 H2S(g) - H2S = H+ + HS- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2; -P_c 88.20; -Omega 0.1 + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 Amm(g) Amm = Amm - -log_k 1.7966 - -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 - -T_c 405.6; -P_c 111.3; -Omega 0.25 +#NH3(g) +# NH3 = NH3 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 # redox-uncoupled gases Oxg(g) Oxg = Oxg - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 Hdg(g) Hdg = Hdg - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 Ntg(g) Ntg = Ntg - -analytic -58.453 1.81800e-3 3199 17.909 -27460 - T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) - H2Sg = H+ + HSg- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + -log_k -2.209 + -delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 Alunite - KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 - -delta_h -50.250 kcal + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + -log_k -1.4 + -delta_h -50.25 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 - -delta_h -31.280 kcal + -log_k -9.21 + -delta_h -31.28 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 + -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal + -log_k -10 + -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 - -delta_h -33.37 kcal + -log_k -11.618 + -delta_h 8.25 kcal +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 -Otavite 315 + -log_k 13.65 +Otavite 315 CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 - -delta_h -0.019 kcal -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 - -delta_h -16.63 kcal -CdSO4 329 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 - -delta_h -14.74 kcal -Cerussite 365 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal -Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 - -delta_h -13.99 kcal + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + -log_k 8.15 + -delta_h -13.99 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - -log_k 0.0 + -log_k 0 Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 + -log_k 0 + -gamma 4.08 0.082 K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 + -log_k -0.08 + -gamma 6 0 + -delta_h 1.4 # Merriam & Thomas, 1956 # !!!!! -# H+ + X- = HX -# -log_k 1.0 -# -gamma 9.0 0 +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 AmmH+ + X- = AmmHX - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 +# NH4+ + X- = NH4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 - Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 - -delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + -log_k 0.8 + -gamma 5 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 - Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 + Sr+2 + 2 X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 - Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 + Ba+2 + 2 X- = BaX2 + -log_k 0.91 + -gamma 4 0.153 + -delta_h 4.5 # Laudelout et al., 1968 - Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 + Mn+2 + 2 X- = MnX2 + -log_k 0.52 + -gamma 6 0 - Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 + Fe+2 + 2 X- = FeX2 + -log_k 0.44 + -gamma 6 0 - Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 + Cu+2 + 2 X- = CuX2 + -log_k 0.6 + -gamma 6 0 - Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 + Zn+2 + 2 X- = ZnX2 + -log_k 0.8 + -gamma 5 0 - Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 + Cd+2 + 2 X- = CdX2 + -log_k 0.8 + -gamma 0 0 - Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 + Pb+2 + 2 X- = PbX2 + -log_k 1.05 + -gamma 0 0 - Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 + Al+3 + 3 X- = AlX3 + -log_k 0.41 + -gamma 9 0 - AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 + AlOH+2 + 2 X- = AlOHX2 + -log_k 0.89 + -gamma 0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -1410,24 +1422,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - -log_k 0 + -log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - -log_k 0 + -log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### @@ -1436,52 +1448,52 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 + -log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ -log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 + -log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ -log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ -log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 + -log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 + -log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 + -log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 + -log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 + -log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 + -log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 + -log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 + -log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 + -log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 + -log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -1490,18 +1502,18 @@ SURFACE_SPECIES -log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 + -log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - -log_k -3.5 # table 10.5 + -log_k -3.5 # table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 + -log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ -log_k -11.55 ############################################### # ANIONS # @@ -1510,51 +1522,74 @@ SURFACE_SPECIES # Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + -log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 + -log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 + -log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 + -log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 + -log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 + -log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 + -log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for D&M model # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 + -log_k 12.56 - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + -log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 + +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -1564,25 +1599,25 @@ RATES # ####### # Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 Quartz -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... 50 SAVE moles * TIME -end @@ -1604,60 +1639,60 @@ Quartz # GFW Kspar 0.278 kg/mol # # Moles of Kspar per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space -# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere -# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar # # # Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.18 # 10% Kspar, 0.1 mm cubes -# -m 2.18 # Moles per L pore space -# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 K-feldspar -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1676,63 +1711,63 @@ K-feldspar # p. 162-163 and 395-399. # # Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.46 # 2% Albite, 0.1 mm cubes -# -m 0.46 # Moles per L pore space -# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 # # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L # GFW Albite 0.262 kg/mol # # Moles of Albite per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space -# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere -# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite Albite -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1740,27 +1775,27 @@ Albite #Calcite ######## # Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 # -m0 3.e-3 -# -m 3.e-3 +# -m 3.e-3 # -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor # -time 1 day Calcite -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol @@ -1776,27 +1811,27 @@ Calcite # rate equation is mol m^-2 s^-1. # # Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 0.3 0.67 .5 -0.11 -# -time 1 day in 10 +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end @@ -1805,27 +1840,27 @@ Pyrite ########## # # Example of KINETICS data block for SOC (sediment organic carbon): -# KINETICS 1 -# Organic_C -# -formula C -# -tol 1e-8 -# -m 5e-3 # SOC in mol -# -time 30 year in 15 +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end @@ -1838,33 +1873,34 @@ Organic_C # Rate equation given as mol L^-1 s^-1 # # Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -# -time 0.5 day in 10 +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 Pyrolusite -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end + END # ============================================================================================= -#(a) means amorphous. (d) means disordered, or less crystalline. -#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), -#precipitated, indicates an initial precipitate that is less crystalline. +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. #Zn(OH)2(e) indicates a specific crystal form, epsilon. -# ============================================================================================= +# ============================================================================================= # For the reaction aA + bB = cC + dD, # with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). @@ -1876,36 +1912,36 @@ END # H2O 0.49 0.19 0.19 0.49 # ============================================================================================= # The molar volumes of solids are entered with -# -Vm vm cm3/mol +# -Vm vm cm3/mol # vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from # Deer, Howie and Zussman, The rock-forming minerals, Longman. -# -------------------- +# -------------------- # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- -# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # The volume (cm3/mol) is # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + -# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) -# + z^2 / 2 * Av * f(I^0.5) -# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 # Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). # 41.84 transforms cal/bar/mol into cm3/mol. # pb is pressure in bar. # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, -# W is fitted on measured solution densities. +# W is fitted on measured solution densities. # z is charge of the solute species. # Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). # a0 is the ion-size parameter in the extended Debye-Hückel equation: -# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions @@ -1913,7 +1949,7 @@ END # n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. # ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp diff --git a/database/CMakeLists.txt b/database/CMakeLists.txt index 296e5384..75d594f5 100644 --- a/database/CMakeLists.txt +++ b/database/CMakeLists.txt @@ -1,14 +1,19 @@ set(phreeqc_DATABASE Amm.dat - core10.dat ColdChem.dat + Concrete_PHR.dat + Concrete_PZ.dat + core10.dat frezchem.dat iso.dat + Kinec_v3.dat + Kinec.v2.dat llnl.dat minteq.dat minteq.v4.dat - phreeqc.dat + phreeqc_rates.dat PHREEQC_ThermoddemV1.10_15Dec2020.dat + phreeqc.dat pitzer.dat sit.dat Tipping_Hurley.dat diff --git a/database/Concrete_PHR.dat b/database/Concrete_PHR.dat new file mode 100644 index 00000000..ded8898f --- /dev/null +++ b/database/Concrete_PHR.dat @@ -0,0 +1,158 @@ +# Concrete minerals +# Read this file in your input file with +# INCLUDE$ c:\phreeqc\database\concrete_phr.dat + +PRINT; -reset false + +# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O. +# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura. +# # +# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations: +# SURFACE_MASTER_SPECIES +# Sura Sura+ +# SURFACE_SPECIES +# Sura+ = Sura+ +# SOLUTION 1 +# pH 7 charge +# REACTION 1 +# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20 +# SAVE solution 2 +# END + +# RATES +# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al... +# 10 tot_ss = 2 * equi("AFmsura") +# 20 SAVE (m - tot_ss) * time +# -end + +# USE solution 2 +# EQUILIBRIUM_PHASES 2 +# AFmsura 0 0 +# KINETICS 2 +# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30 +# SURFACE 2 +# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1 +# END + +PHASES +Portlandite # Reardon, 1990 + Ca(OH)2 = Ca+2 + 2 OH- + -log_k -5.19; -Vm 33.1 + +Gibbsite + Al(OH)3 + OH- = Al(OH)4- + -log_k -1.123; -Vm 32.2 + -analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065 + +# AFm with a single exchange site... +OH-AFm # Appelo, 2021 + Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O + -log_k -12.84; -Vm 185 +OH-AFmsura + Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O + -log_k -12.74; -Vm 185 + +Cl-AFm # Friedel's salt. Appelo, 2021 + Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O + -log_k -13.68; -Vm 136 +Cl-AFmsura + Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O + -log_k -13.59; -Vm 136 + +# AFm with a double exchange site... +SO4-AFm # Monosulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -29.15; -Vm 309 +SO4-AFmsura + Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O + -log_k -28.88; -Vm 309 + +SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O + -log_k -27.24; -Vm 340 +SO4-OH-AFmsura + Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O + -log_k -26.94; -Vm 340 + +CO3-AFm # Monocarboaluminate. Appelo, 2021 + Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O + -log_k -31.32; -Vm 261 +CO3-AFmsura + Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O + -log_k -31.05; -Vm 261 + +CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021 + Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O + -log_k -29.06; -Vm 284 +CO3-OH-AFmsura + Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O + -log_k -28.84; -Vm 284 + +SO4-Cl-AFm # Kuzel's salt. Appelo, 2021 + Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O + -log_k -28.52; -Vm 290 +SO4-Cl-AFmsura + Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O + -log_k -28.41; -Vm 290 + +SO4-AFem # Lothenbach 2019 + Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -31.57; -Vm 321 +CO3-AFem # Lothenbach 2019 + Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O + -log_k -34.59; -Vm 292 +CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O?? + Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O + -log_k -30.83; -Vm 273 + +Ettringite # Matschei, 2007, fig. 27 + Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O + -log_k -44.8; -Vm 707 + -analyt 334.09 0 -26251 -117.57 # 5 - 75 C + +CO3-ettringite # Matschei, 2007, tbl 13 + Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O; + -log_k -46.50; -Vm 652 + +C2AH8 # Matschei, fig. 19 + Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O + -log_k -13.55; -Vm 184 + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC + +CAH10 # Matschei, fig. 19 + CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O + -log_k -7.60; -Vm 194 + -delta_h 43.2 # 1 - 20 ºC + +Hydrogarnet_Al # Matschei, 2007, Table 5 + (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- + -log_k -20.84; -Vm 150 + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC + # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 + +Hydrogarnet_Fe # Lothenbach 2019 + (CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH- + -log_k -26.3; -Vm 155 + +Hydrogarnet_Si # Matschei, 2007, Table 6 + Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- + -log_k -33.69; -Vm 143 + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC + +Jennite # CSH2.1. Lothenbach 2019 + Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- + -log_k -13.12; -Vm 78.4 + +Tobermorite-I # Lothenbach 2019 + CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4- + -log_k -6.80; -Vm 70.4 + +Tobermorite-II # Lothenbach 2019 + Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4- + -log_k -7.99; -Vm 58.7 + +PRINT; -reset true +# Refs +# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270. +# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506. +# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. \ No newline at end of file diff --git a/database/Concrete_PZ.dat b/database/Concrete_PZ.dat new file mode 100644 index 00000000..69745ec4 --- /dev/null +++ b/database/Concrete_PZ.dat @@ -0,0 +1,195 @@ +# Concrete minerals for use with +# DATABASE c:\phreeqc\database\pitzer.dat +# Read this file in your input file with +# INCLUDE$ c:\phreeqc\database\concrete_pz.dat + +PRINT; -reset false + +SOLUTION_MASTER_SPECIES +Al Al(OH)4- 0 Al 26.9815 +H(0) H2 0 H +O(0) O2 0 O +SOLUTION_SPECIES +Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959 +2 H2O = O2 + 4 H+ + 4 e-; log_k -86.08; delta_h 134.79 kcal; -dw 2.35e-9 +2 H+ + 2 e- = H2; log_k -3.15; delta_h -1.759 kcal; -dw 5.13e-9 + +PITZER # Using data from Weskolowski, 1992, GCA +#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski. +-B0 + Al(OH)4- K+ -0.0669 0 0 8.24e-3 + Al(OH)4- Na+ -0.0289 0 0 1.18e-3 +-B1 + Al(OH)4- K+ 0.668 0 0 -1.93e-2 + Al(OH)4- Na+ 0.461 0 0 -2.33e-3 +-C0 + Al(OH)4- K+ 0.0499 0 0 -3.63e-3 + Al(OH)4- Na+ 0.0073 0 0 -1.56e-4 +-THETA + Al(OH)4- Cl- -0.0233 0 0 -8.11e-4 + Al(OH)4- OH- 0.0718 0 0 -7.29e-4 + # Al(OH)4- SO4-2 -0.012 +-PSI + Al(OH)4- Cl- K+ 0.0009 0 0 9.94e-4 + Al(OH)4- Cl- Na+ 0.0048 0 0 1.32e-4 + Al(OH)4- OH- Na+ -0.0048 0 0 1.00e-4 + Al(OH)4- OH- K+ 0 0 0 0 + Al(OH)4- K+ Na+ 0 0 0 0 +END + +# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O. +# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura. +# # +# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations: +# SURFACE_MASTER_SPECIES +# Sura Sura+ +# SURFACE_SPECIES +# Sura+ = Sura+ +# SOLUTION 1 +# pH 7 charge +# REACTION 1 +# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20 +# SAVE solution 2 +# END + +# RATES +# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al... +# 10 tot_ss = 2 * equi("AFmsura") +# 20 SAVE (m - tot_ss) * time +# -end + +# USE solution 2 +# EQUILIBRIUM_PHASES 2 +# AFmsura 0 0 +# KINETICS 2 +# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30 +# SURFACE 2 +# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1 +# END + +PHASES +O2(g) + O2 = O2; -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +H2(g) + H2 = H2; -log_k -3.1050 + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + +Portlandite # Reardon, 1990 + Ca(OH)2 = Ca+2 + 2 OH- + -log_k -5.19; -Vm 33.1 + +Gibbsite + Al(OH)3 + OH- = Al(OH)4- + -log_k -1.123; -Vm 32.2 + -analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065 + +# AFm with a single exchange site... +OH-AFm # Appelo, 2021 + Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O + -log_k -12.84; -Vm 185 +OH-AFmsura + Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O + -log_k -12.74; -Vm 185 + +Cl-AFm # Friedel's salt. Appelo, 2021 + Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O + -log_k -13.68; -Vm 136 +Cl-AFmsura + Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O + -log_k -13.59; -Vm 136 + +# AFm with a double exchange site... +SO4-AFm # Monosulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -29.15; -Vm 309 +SO4-AFmsura + Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O + -log_k -28.88; -Vm 309 + +SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O + -log_k -27.24; -Vm 340 +SO4-OH-AFmsura + Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O + -log_k -26.94; -Vm 340 + +CO3-AFm # Monocarboaluminate. Appelo, 2021 + Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O + -log_k -31.32; -Vm 261 +CO3-AFmsura + Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O + -log_k -31.05; -Vm 261 + +CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021 + Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O + -log_k -29.06; -Vm 284 +CO3-OH-AFmsura + Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O + -log_k -28.84; -Vm 284 + +SO4-Cl-AFm # Kuzel's salt. Appelo, 2021 + Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O + -log_k -28.52; -Vm 290 +SO4-Cl-AFmsura + Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O + -log_k -28.41; -Vm 290 + +# No Fe(OH)4- in Pitzer... +# SO4-AFem # Lothenbach 2019 + # Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O + # -log_k -31.57; -Vm 321 +# CO3-AFem # Lothenbach 2019 + # Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O + # -log_k -34.59; -Vm 292 +# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O?? + # Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O + # -log_k -30.83; -Vm 273 + +Ettringite # Matschei, 2007, fig. 27 + Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O + -log_k -44.8; -Vm 707 + -analyt 334.09 0 -26251 -117.57 # 5 - 75 C + +CO3-ettringite # Matschei, 2007, tbl 13 + Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O; + -log_k -46.50; -Vm 652 + +C2AH8 # Matschei, fig. 19 + Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O + -log_k -13.55; -Vm 184 + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC + +CAH10 # Matschei, fig. 19 + CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O + -log_k -7.60; -Vm 194 + -delta_h 43.2 # 1 - 20 ºC + +Hydrogarnet_Al # Matschei, 2007, Table 5 + (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- + -log_k -20.84; -Vm 150 + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC + # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 + +Hydrogarnet_Si # Matschei, 2007, Table 6 + Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- + -log_k -33.69; -Vm 143 + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC + +Jennite # CSH2.1. Lothenbach 2019 + Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- + -log_k -13.12; -Vm 78.4 + +Tobermorite-I # Lothenbach 2019 + CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4- + -log_k -6.80; -Vm 70.4 + +Tobermorite-II # Lothenbach 2019 + Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4- + -log_k -7.99; -Vm 58.7 + +PRINT; -reset true +# Refs +# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270 +# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506. +# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. \ No newline at end of file diff --git a/database/EPRI/epri_cdmusic.dat b/database/EPRI/epri_cdmusic.dat index ce9db7db..d1ff88de 100644 --- a/database/EPRI/epri_cdmusic.dat +++ b/database/EPRI/epri_cdmusic.dat @@ -1,12987 +1,12987 @@ -# $Id: minteq.v4.dat 794 2006-02-27 21:06:22Z dlpark $ -# expanded with CD-MUSIC parameters for sorption of oxyanions on goethite and HFO 1/14/2009 dv -# -SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 2.0 HCO3 61.0173 -E e- 0 0 0 -O H2O 0 O 16.00 -O(-2) H2O 0 O -O(0) O2 0 O -Ag Ag+ 0.0 Ag 107.868 -Al Al+3 0.0 Al 26.9815 -As H3AsO4 -1.0 As 74.9216 -As(3) H3AsO3 0.0 As -As(5) H3AsO4 -1.0 As -B H3BO3 0.0 B 10.81 -Ba Ba+2 0.0 Ba 137.33 -Be Be+2 0.0 Be 9.0122 -Br Br- 0.0 Br 79.904 -C CO3-2 2.0 CO3 12.0111 -C(4) CO3-2 2.0 CO3 12.0111 -Cyanide Cyanide- 1.0 Cyanide 26.0177 -Dom_a Dom_a 0.0 C 12.0111 -Dom_b Dom_b 0.0 C 12.0111 -Dom_c Dom_c 0.0 C 12.0111 -Ca Ca+2 0.0 Ca 40.078 -Cd Cd+2 0.0 Cd 112.41 -Cl Cl- 0.0 Cl 35.453 -Co Co+3 -1.0 Co 58.9332 -Co(2) Co+2 0.0 Co -Co(3) Co+3 -1.0 Co -Cr CrO4-2 1.0 Cr 51.996 -Cr(2) Cr+2 0.0 Cr -Cr(3) Cr(OH)2+ 0.0 Cr -Cr(6) CrO4-2 1.0 Cr -Cu Cu+2 0.0 Cu 63.546 -Cu(1) Cu+ 0.0 Cu -Cu(2) Cu+2 0.0 Cu -F F- 0.0 F 18.9984 -Fe Fe+3 -2.0 Fe 55.847 -Fe(2) Fe+2 0.0 Fe -Fe(3) Fe+3 -2.0 Fe -H H+ -1.0 H 1.0079 -H(0) H2 0 H -H(1) H+ -1.0 H -Hg Hg(OH)2 0.0 Hg 200.59 -Hg(0) Hg 0.0 Hg -Hg(1) Hg2+2 0.0 Hg -Hg(2) Hg(OH)2 0.0 Hg -I I- 0.0 I 126.904 -K K+ 0.0 K 39.0983 -Li Li+ 0.0 Li 6.941 -Mg Mg+2 0.0 Mg 24.305 -Mn Mn+3 0.0 Mn 54.938 -Mn(2) Mn+2 0.0 Mn -Mn(3) Mn+3 0.0 Mn -Mn(6) MnO4-2 0.0 Mn -Mn(7) MnO4- 0.0 Mn -Mo MoO4-2 0.0 Mo 95.94 -N NO3- 0.0 N 14.0067 -N(-3) NH4+ 0.0 N -N(3) NO2- 0.0 N -N(5) NO3- 0.0 N -Na Na+ 0.0 Na 22.9898 -Ni Ni+2 0.0 Ni 58.69 -P PO4-3 2.0 P 30.9738 -Pb Pb+2 0.0 Pb 207.2 -S SO4-2 0.0 SO4 32.066 -S(-2) HS- 1.0 S -#S(0) S 0.0 S -S(6) SO4-2 0.0 SO4 -Sb Sb(OH)6- 0.0 Sb 121.75 -Sb(3) Sb(OH)3 0.0 Sb -Sb(5) Sb(OH)6- 0.0 Sb -Se SeO4-2 0.0 Se 78.96 -Se(-2) HSe- 0.0 Se -Se(4) HSeO3- 0.0 Se -Se(6) SeO4-2 0.0 Se -Si H4SiO4 0.0 SiO2 28.0843 -Sn Sn(OH)6-2 0.0 Sn 118.71 -Sn(2) Sn(OH)2 0.0 Sn -Sn(4) Sn(OH)6-2 0.0 Sn -Sr Sr+2 0.0 Sr 87.62 -Tl Tl(OH)3 0.0 Tl 204.383 -Tl(1) Tl+ 0.0 Tl -Tl(3) Tl(OH)3 0.0 Tl -U UO2+2 0.0 U 238.029 -U(3) U+3 0.0 U -U(4) U+4 -4.0 U -U(5) UO2+ 0.0 U -U(6) UO2+2 0.0 U -V VO2+ -2.0 V 50.94 -V(2) V+2 0.0 V -V(3) V+3 -3.0 V -V(4) VO+2 0.0 V -V(5) VO2+ -2.0 V -Zn Zn+2 0.0 Zn 65.39 -Benzoate Benzoate- 0.0 121.116 121.116 -Phenylacetate Phenylacetate- 0.0 135.142 135.142 -Isophthalate Isophthalate-2 0.0 164.117 164.117 -Diethylamine Diethylamine 1.0 73.138 73.138 -Butylamine Butylamine 1.0 73.138 73.138 -Methylamine Methylamine 1.0 31.057 31.057 -Dimethylamine Dimethylamine 1.0 45.084 45.084 -Hexylamine Hexylamine 1.0 101.192 101.192 -Ethylenediamine Ethylenediamine 2.0 60.099 60.099 -Propylamine Propylamine 1.0 59.111 59.111 -Isopropylamine Isopropylamine 1.0 59.111 59.111 -Trimethylamine Trimethylamine 1.0 59.111 59.111 -Citrate Citrate-3 2.0 189.102 189.102 -Nta Nta-3 1.0 188.117 188.117 -Edta Edta-4 2.0 288.214 288.214 -Propionate Propionate- 1.0 73.072 73.072 -Butyrate Butyrate- 1.0 87.098 87.098 -Isobutyrate Isobutyrate- 1.0 87.098 87.098 -Two_picoline Two_picoline 1.0 93.128 93.128 -Three_picoline Three_picoline 1.0 93.128 93.128 -Four_picoline Four_picoline 1.0 93.128 93.128 -Formate Formate- 0.0 45.018 45.018 -Isovalerate Isovalerate- 1.0 101.125 101.125 -Valerate Valerate- 1.0 101.125 101.125 -Acetate Acetate- 1.0 59.045 59.045 -Tartarate Tartarate-2 0.0 148.072 148.072 -Glycine Glycine- 1.0 74.059 74.059 -Salicylate Salicylate-2 1.0 136.107 136.107 -Glutamate Glutamate-2 1.0 145.115 145.115 -Phthalate Phthalate-2 1.0 164.117 164.117 -SOLUTION_SPECIES -e- = e- - log_k 0 -H2O = H2O - log_k 0 -Ag+ = Ag+ - log_k 0 -Al+3 = Al+3 - log_k 0 -H3AsO4 = H3AsO4 - log_k 0 -H3BO3 = H3BO3 - log_k 0 -Ba+2 = Ba+2 - log_k 0 -Be+2 = Be+2 - log_k 0 -Br- = Br- - log_k 0 -CO3-2 = CO3-2 - log_k 0 -Cyanide- = Cyanide- - log_k 0 -Dom_a = Dom_a - log_k 0 -Dom_b = Dom_b - log_k 0 -Dom_c = Dom_c - log_k 0 -Ca+2 = Ca+2 - log_k 0 -Cd+2 = Cd+2 - log_k 0 -Cl- = Cl- - log_k 0 -Co+3 = Co+3 - log_k 0 -CrO4-2 = CrO4-2 - log_k 0 -Cu+2 = Cu+2 - log_k 0 -F- = F- - log_k 0 -Fe+3 = Fe+3 - log_k 0 -H+ = H+ - log_k 0 -Hg(OH)2 = Hg(OH)2 - log_k 0 -I- = I- - log_k 0 -K+ = K+ - log_k 0 -Li+ = Li+ - log_k 0 -Mg+2 = Mg+2 - log_k 0 -Mn+3 = Mn+3 - log_k 0 -MoO4-2 = MoO4-2 - log_k 0 -NO3- = NO3- - log_k 0 -Na+ = Na+ - log_k 0 -Ni+2 = Ni+2 - log_k 0 -PO4-3 = PO4-3 - log_k 0 -Pb+2 = Pb+2 - log_k 0 -SO4-2 = SO4-2 - log_k 0 -Sb(OH)6- = Sb(OH)6- - log_k 0 -SeO4-2 = SeO4-2 - log_k 0 -H4SiO4 = H4SiO4 - log_k 0 -Sn(OH)6-2 = Sn(OH)6-2 - log_k 0 -Sr+2 = Sr+2 - log_k 0 -Tl(OH)3 = Tl(OH)3 - log_k 0 -UO2+2 = UO2+2 - log_k 0 -VO2+ = VO2+ - log_k 0 -Benzoate- = Benzoate- - log_k 0 -Phenylacetate- = Phenylacetate- - log_k 0 -Isophthalate-2 = Isophthalate-2 - log_k 0 -Zn+2 = Zn+2 - log_k 0 -Diethylamine = Diethylamine - log_k 0 -Butylamine = Butylamine - log_k 0 -Methylamine = Methylamine - log_k 0 -Dimethylamine = Dimethylamine - log_k 0 -Hexylamine = Hexylamine - log_k 0 -Ethylenediamine = Ethylenediamine - log_k 0 -Propylamine = Propylamine - log_k 0 -Isopropylamine = Isopropylamine - log_k 0 -Trimethylamine = Trimethylamine - log_k 0 -Citrate-3 = Citrate-3 - log_k 0 -Nta-3 = Nta-3 - log_k 0 -Edta-4 = Edta-4 - log_k 0 -Propionate- = Propionate- - log_k 0 -Butyrate- = Butyrate- - log_k 0 -Isobutyrate- = Isobutyrate- - log_k 0 -Two_picoline = Two_picoline - log_k 0 -Three_picoline = Three_picoline - log_k 0 -Four_picoline = Four_picoline - log_k 0 -Formate- = Formate- - log_k 0 -Isovalerate- = Isovalerate- - log_k 0 -Valerate- = Valerate- - log_k 0 -Acetate- = Acetate- - log_k 0 -Tartarate-2 = Tartarate-2 - log_k 0 -Glycine- = Glycine- - log_k 0 -Salicylate-2 = Salicylate-2 - log_k 0 -Glutamate-2 = Glutamate-2 - log_k 0 -Phthalate-2 = Phthalate-2 - log_k 0 -SOLUTION_SPECIES -Fe+3 + e- = Fe+2 - log_k 13.032 - delta_h -42.7 kJ - -gamma 0 0 - # Id: 2802810 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: -H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O - log_k 18.898 - delta_h -125.6 kJ - -gamma 0 0 - # Id: 600610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O - log_k 24.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 7407410 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 3e- + 4H+ = U+3 + 2H2O - log_k 0.42 - delta_h -42 kJ - -gamma 0 0 - # Id: 8908930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 2e- + 4H+ = U+4 + 2H2O - log_k 9.216 - delta_h -144.1 kJ - -gamma 0 0 - # Id: 8918930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + e- = UO2+ - log_k 2.785 - delta_h -13.8 kJ - -gamma 0 0 - # Id: 8928930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -e- + Mn+3 = Mn+2 - log_k 25.35 - delta_h -107.8 kJ - -gamma 0 0 - # Id: 4704710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Co+3 + e- = Co+2 - log_k 32.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2002010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+2 + e- = Cu+ - log_k 2.69 - delta_h 6.9 kJ - -gamma 0 0 - # Id: 2302310 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -V+3 + e- = V+2 - log_k -4.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 9009010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO+2 + e- + 2H+ = V+3 + H2O - log_k 5.696 - delta_h 0 kJ - -gamma 0 0 - # Id: 9019020 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO2+ + e- + 2H+ = VO+2 + H2O - log_k 16.903 - delta_h -122.7 kJ - -gamma 0 0 - # Id: 9029030 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -SO4-2 + 9H+ + 8e- = HS- + 4H2O - log_k 33.66 - delta_h -60.14 kJ - -gamma 0 0 - # Id: 7307320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O - log_k 19.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 7907910 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O - log_k 45.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 8708710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -HSeO3- + 6e- + 6H+ = HSe- + 3H2O - log_k 44.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 7607610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -SeO4-2 + 2e- + 3H+ = HSeO3- + H2O - log_k 36.308 - delta_h -201.2 kJ - -gamma 0 0 - # Id: 7617620 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -0.5Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 - # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: - -2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O - log_k 43.185 - delta_h -63.59 kJ - -gamma 0 0 - # Id: 3603610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O - log_k 2.947 - delta_h 6.36 kJ - -gamma 0 0 - # Id: 2102110 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O - log_k 67.376 - delta_h -103 kJ - -gamma 0 0 - # Id: 2112120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: - -2H2O = O2 + 4H+ + 4e- -# Adjusted for equation to aqueous species - log_k -85.9951 - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 - -2 H+ + 2 e- = H2 - log_k -3.15 - delta_h -1.759 kcal - -NO3- + 2 H+ + 2 e- = NO2- + H2O - log_k 28.570 - delta_h -43.760 kcal - -gamma 3.0000 0.0000 - -NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - log_k 119.077 - delta_h -187.055 kcal - -gamma 2.5000 0.0000 - -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 - # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 - # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S-2 + H+ - log_k -17.3 - delta_h 49.4 kJ - -gamma 5 0 - # Id: 3307301 - # log K source: LMa1987 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -HSe- = Se-2 + H+ - log_k -15 - delta_h 48.116 kJ - -gamma 0 0 - # Id: 3307601 - # log K source: SCD3.02 (1968 DKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ = Tl+3 + 3H2O - log_k 3.291 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -0.5Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 - # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + 2H+ = Hg+2 + 2H2O - log_k 6.194 - delta_h -39.72 kJ - -gamma 0 0 - # Id: 3613300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ = Cr+3 + 2H2O - log_k 9.5688 - delta_h -129.62 kJ - -gamma 0 0 - # Id: 2113300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.10 20.0 -H2O = OH- + H+ - log_k -13.997 - delta_h 55.81 kJ - -gamma 3.5 0 - # Id: 3300020 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ = Sn+2 + 2H2O - log_k 7.094 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + H+ = SnOH+ + H2O - log_k 3.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + H2O = Sn(OH)3- + H+ - log_k -9.497 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O - log_k 9.394 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O - log_k 14.394 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 = HSnO2- + H+ - log_k -8.9347 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903306 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O - log_k 21.2194 - delta_h 0 kJ - -gamma 0 0 - # Id: 7913301 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 = SnO3-2 + 3H2O - log_k -2.2099 - delta_h 0 kJ - -gamma 0 0 - # Id: 7913302 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Pb+2 + H2O = PbOH+ + H+ - log_k -7.597 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.094 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.397 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.888 - delta_h 115.24 kJ - -gamma 0 0 - # Id: 6003304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.699 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003305 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+ - log_k -19.988 - delta_h 88.24 kJ - -gamma 0 0 - # Id: 6003306 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H3BO3 + F- = BF(OH)3- - log_k -0.399 - delta_h 7.7404 kJ - -gamma 2.5 0 - # Id: 902700 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3BO3 + 2F- + H+ = BF2(OH)2- + H2O - log_k 7.63 - delta_h 6.8408 kJ - -gamma 2.5 0 - # Id: 902701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O - log_k 13.22 - delta_h -20.4897 kJ - -gamma 2.5 0 - # Id: 902702 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Al+3 + H2O = AlOH+2 + H+ - log_k -4.997 - delta_h 47.81 kJ - -gamma 5.4 0 - # Id: 303300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.094 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 303301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16.791 - delta_h 0 kJ - -gamma 0 0 - # Id: 303303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -22.688 - delta_h 173.24 kJ - -gamma 4.5 0 - # Id: 303302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + H2O = TlOH + H+ - log_k -13.207 - delta_h 56.81 kJ - -gamma 0 0 - # Id: 8703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 2H+ = TlOH+2 + 2H2O - log_k 2.694 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + H+ = Tl(OH)2+ + H2O - log_k 1.897 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + H2O = Tl(OH)4- + H+ - log_k -11.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + H2O = ZnOH+ + H+ - log_k -8.997 - delta_h 55.81 kJ - -gamma 0 0 - # Id: 9503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -17.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -40.488 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cd+2 + H2O = CdOH+ + H+ - log_k -10.097 - delta_h 54.81 kJ - -gamma 0 0 - # Id: 1603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.294 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -32.505 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.288 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.397 - delta_h 45.81 kJ - -gamma 0 0 - # Id: 1603304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + H+ = HgOH+ + H2O - log_k 2.797 - delta_h -18.91 kJ - -gamma 0 0 - # Id: 3613302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + H2O = Hg(OH)3- + H+ - log_k -14.897 - delta_h 0 kJ - -gamma 0 0 - # Id: 3613303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + H2O = CuOH+ + H+ - log_k -7.497 - delta_h 35.81 kJ - -gamma 4 0 - # Id: 2313300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -16.194 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.879 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.594 - delta_h 76.62 kJ - -gamma 0 0 - # Id: 2313304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + H2O = AgOH + H+ - log_k -11.997 - delta_h 0 kJ - -gamma 0 0 - # Id: 203300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24.004 - delta_h 0 kJ - -gamma 0 0 - # Id: 203301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + H2O = NiOH+ + H+ - log_k -9.897 - delta_h 51.81 kJ - -gamma 0 0 - # Id: 5403300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -18.994 - delta_h 0 kJ - -gamma 0 0 - # Id: 5403301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -29.991 - delta_h 0 kJ - -gamma 0 0 - # Id: 5403302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + H2O = CoOH+ + H+ - log_k -9.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 2H2O = Co(OH)2 + 2H+ - log_k -18.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 3H2O = Co(OH)3- + 3H+ - log_k -31.491 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 4H2O = Co(OH)4-2 + 4H+ - log_k -46.288 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Co+2 + H2O = Co2OH+3 + H+ - log_k -10.997 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -4Co+2 + 4H2O = Co4(OH)4+4 + 4H+ - log_k -30.488 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 2H2O = CoOOH- + 3H+ - log_k -32.0915 - delta_h 260.454 kJ - -gamma 0 0 - # Id: 2003305 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: -Co+3 + H2O = CoOH+2 + H+ - log_k -1.291 - delta_h 0 kJ - -gamma 0 0 - # Id: 2013300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Fe+2 + H2O = FeOH+ + H+ - log_k -9.397 - delta_h 55.81 kJ - -gamma 5 0 - # Id: 2803300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.494 - delta_h 119.62 kJ - -gamma 0 0 - # Id: 2803302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -28.991 - delta_h 126.43 kJ - -gamma 5 0 - # Id: 2803301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + H2O = FeOH+2 + H+ - log_k -2.187 - delta_h 41.81 kJ - -gamma 5 0 - # Id: 2813300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -4.594 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2813301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -12.56 - delta_h 103.8 kJ - -gamma 0 0 - # Id: 2813302 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 -Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.588 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2813303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.854 - delta_h 57.62 kJ - -gamma 0 0 - # Id: 2813304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.288 - delta_h 65.24 kJ - -gamma 0 0 - # Id: 2813305 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Mn+2 + H2O = MnOH+ + H+ - log_k -10.597 - delta_h 55.81 kJ - -gamma 5 0 - # Id: 4703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - delta_h 0 kJ - -gamma 5 0 - # Id: 4703301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Mn+2 + 4H2O = Mn(OH)4-2 + 4H+ - log_k -48.288 - delta_h 0 kJ - -gamma 5 0 - # Id: 4703302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 - # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 - # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cr(OH)2+ + H+ = Cr(OH)+2 + H2O - log_k 5.9118 - delta_h -77.91 kJ - -gamma 0 0 - # Id: 2113301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + H2O = Cr(OH)3 + H+ - log_k -8.4222 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113302 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ - log_k -17.8192 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113303 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ = CrO2- + 2H+ - log_k -17.7456 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -V+2 + H2O = VOH+ + H+ - log_k -6.487 - delta_h 59.81 kJ - -gamma 0 0 - # Id: 9003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -V+3 + H2O = VOH+2 + H+ - log_k -2.297 - delta_h 43.81 kJ - -gamma 0 0 - # Id: 9013300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -V+3 + 2H2O = V(OH)2+ + 2H+ - log_k -6.274 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -V+3 + 3H2O = V(OH)3 + 3H+ - log_k -3.0843 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013302 - # log K source: SCD3.02 (1978 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -2V+3 + 2H2O = V2(OH)2+4 + 2H+ - log_k -3.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013304 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2V+3 + 3H2O = V2(OH)3+3 + 3H+ - log_k -10.1191 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -VO+2 + 2H2O = V(OH)3+ + H+ - log_k -5.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 9023300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2VO+2 + 2H2O = H2V2O4+2 + 2H+ - log_k -6.694 - delta_h 53.62 kJ - -gamma 0 0 - # Id: 9023301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -U+4 + H2O = UOH+3 + H+ - log_k -0.597 - delta_h 47.81 kJ - -gamma 0 0 - # Id: 8913300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 - delta_h 74.1823 kJ - -gamma 0 0 - # Id: 8913301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 - delta_h 94.7467 kJ - -gamma 0 0 - # Id: 8913302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 - delta_h 103.596 kJ - -gamma 0 0 - # Id: 8913303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 5H2O = U(OH)5- + 5H+ - log_k -13.12 - delta_h 115.374 kJ - -gamma 0 0 - # Id: 8913304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.155 - delta_h 0 kJ - -gamma 0 0 - # Id: 8913305 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -UO2+2 + H2O = UO2OH+ + H+ - log_k -5.897 - delta_h 47.81 kJ - -gamma 0 0 - # Id: 8933300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.574 - delta_h 41.82 kJ - -gamma 0 0 - # Id: 8933301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.585 - delta_h 108.05 kJ - -gamma 0 0 - # Id: 8933302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Be+2 + H2O = BeOH+ + H+ - log_k -5.397 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Be+2 + 2H2O = Be(OH)2 + 2H+ - log_k -13.594 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Be+2 + 3H2O = Be(OH)3- + 3H+ - log_k -23.191 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Be+2 + 4H2O = Be(OH)4-2 + 4H+ - log_k -37.388 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Be+2 + H2O = Be2OH+3 + H+ - log_k -3.177 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -3Be+2 + 3H2O = Be3(OH)3+3 + 3H+ - log_k -8.8076 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Mg+2 + H2O = MgOH+ + H+ - log_k -11.397 - delta_h 67.81 kJ - -gamma 6.5 0 - # Id: 4603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + H2O = CaOH+ + H+ - log_k -12.697 - delta_h 64.11 kJ - -gamma 6 0 - # Id: 1503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sr+2 + H2O = SrOH+ + H+ - log_k -13.177 - delta_h 60.81 kJ - -gamma 5 0 - # Id: 8003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ba+2 + H2O = BaOH+ + H+ - log_k -13.357 - delta_h 60.81 kJ - -gamma 5 0 - # Id: 1003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -H+ + F- = HF - log_k 3.17 - delta_h 13.3 kJ - -gamma 0 0 - # Id: 3302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -H+ + 2F- = HF2- - log_k 3.75 - delta_h 17.4 kJ - -gamma 3.5 0 - # Id: 3302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -2F- + 2H+ = H2F2 - log_k 6.768 - delta_h 0 kJ - -gamma 0 0 - # Id: 3302702 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sb(OH)3 + F- + H+ = SbOF + 2H2O - log_k 6.1864 - delta_h 0 kJ - -gamma 0 0 - # Id: 7402700 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O - log_k 6.1937 - delta_h 0 kJ - -gamma 0 0 - # Id: 7402702 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O - log_k 30.18 - delta_h -68 kJ - -gamma 5 0 - # Id: 7702700 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O - log_k 11.582 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902701 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O - log_k 14.386 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902702 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O - log_k 17.206 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902703 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O - log_k 33.5844 - delta_h 0 kJ - -gamma 0 0 - # Id: 7912701 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Pb+2 + F- = PbF+ - log_k 1.848 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Pb+2 + 2F- = PbF2 - log_k 3.142 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Pb+2 + 3F- = PbF3- - log_k 3.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002702 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 4F- = PbF4-2 - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002703 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -H3BO3 + 3H+ + 4F- = BF4- + 3H2O - log_k 19.912 - delta_h -18.67 kJ - -gamma 2.5 0 - # Id: 902703 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 1.00 25.0 -Al+3 + F- = AlF+2 - log_k 7 - delta_h 4.6 kJ - -gamma 5.4 0 - # Id: 302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 2F- = AlF2+ - log_k 12.6 - delta_h 8.3 kJ - -gamma 5.4 0 - # Id: 302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 3F- = AlF3 - log_k 16.7 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 302702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 4F- = AlF4- - log_k 19.4 - delta_h 8.7 kJ - -gamma 4.5 0 - # Id: 302703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + F- = TlF - log_k 0.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 8702700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + F- = ZnF+ - log_k 1.3 - delta_h 11 kJ - -gamma 0 0 - # Id: 9502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + F- = CdF+ - log_k 1.2 - delta_h 5 kJ - -gamma 0 0 - # Id: 1602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2F- = CdF2 - log_k 1.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 1602701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O - log_k 7.763 - delta_h -35.72 kJ - -gamma 0 0 - # Id: 3612701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Cu+2 + F- = CuF+ - log_k 1.8 - delta_h 13 kJ - -gamma 0 0 - # Id: 2312700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + F- = AgF - log_k 0.4 - delta_h 12 kJ - -gamma 0 0 - # Id: 202700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + F- = NiF+ - log_k 1.4 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 5402700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Co+2 + F- = CoF+ - log_k 1.5 - delta_h 9.2 kJ - -gamma 0 0 - # Id: 2002700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Fe+3 + F- = FeF+2 - log_k 6.04 - delta_h 10 kJ - -gamma 5 0 - # Id: 2812700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2F- = FeF2+ - log_k 10.4675 - delta_h 17 kJ - -gamma 5 0 - # Id: 2812701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Fe+3 + 3F- = FeF3 - log_k 13.617 - delta_h 29 kJ - -gamma 0 0 - # Id: 2812702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Mn+2 + F- = MnF+ - log_k 1.6 - delta_h 11 kJ - -gamma 5 0 - # Id: 4702700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O - log_k 14.7688 - delta_h -70.2452 kJ - -gamma 0 0 - # Id: 2112700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -VO+2 + F- = VOF+ - log_k 3.778 - delta_h 7.9 kJ - -gamma 0 0 - # Id: 9022700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -VO+2 + 2F- = VOF2 - log_k 6.352 - delta_h 14 kJ - -gamma 0 0 - # Id: 9022701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -VO+2 + 3F- = VOF3- - log_k 7.902 - delta_h 20 kJ - -gamma 0 0 - # Id: 9022702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -VO+2 + 4F- = VOF4-2 - log_k 8.508 - delta_h 26 kJ - -gamma 0 0 - # Id: 9022703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -VO2+ + F- = VO2F - log_k 3.244 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -VO2+ + 2F- = VO2F2- - log_k 5.804 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -VO2+ + 3F- = VO2F3-2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -VO2+ + 4F- = VO2F4-3 - log_k 6.592 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032703 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -U+4 + F- = UF+3 - log_k 9.3 - delta_h 21.1292 kJ - -gamma 0 0 - # Id: 8912700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -U+4 + 2F- = UF2+2 - log_k 16.4 - delta_h 30.1248 kJ - -gamma 0 0 - # Id: 8912701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -U+4 + 3F- = UF3+ - log_k 21.6 - delta_h 29.9156 kJ - -gamma 0 0 - # Id: 8912702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -U+4 + 4F- = UF4 - log_k 23.64 - delta_h 19.2464 kJ - -gamma 0 0 - # Id: 8912703 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 5F- = UF5- - log_k 25.238 - delta_h 20.2924 kJ - -gamma 0 0 - # Id: 8912704 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 6F- = UF6-2 - log_k 27.718 - delta_h 13.8072 kJ - -gamma 0 0 - # Id: 8912705 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + F- = UO2F+ - log_k 5.14 - delta_h 1 kJ - -gamma 0 0 - # Id: 8932700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2F- = UO2F2 - log_k 8.6 - delta_h 2 kJ - -gamma 0 0 - # Id: 8932701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 3F- = UO2F3- - log_k 11 - delta_h 2 kJ - -gamma 0 0 - # Id: 8932702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 4F- = UO2F4-2 - log_k 11.9 - delta_h 0.4 kJ - -gamma 0 0 - # Id: 8932703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Be+2 + F- = BeF+ - log_k 5.249 - delta_h 0 kJ - -gamma 0 0 - # Id: 1102701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Be+2 + 2F- = BeF2 - log_k 9.1285 - delta_h -4 kJ - -gamma 0 0 - # Id: 1102702 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Be+2 + 3F- = BeF3- - log_k 11.9085 - delta_h -8 kJ - -gamma 0 0 - # Id: 1102703 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Mg+2 + F- = MgF+ - log_k 2.05 - delta_h 13 kJ - -gamma 4.5 0 - # Id: 4602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + F- = CaF+ - log_k 1.038 - delta_h 14 kJ - -gamma 5 0 - # Id: 1502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Sr+2 + F- = SrF+ - log_k 0.548 - delta_h 16 kJ - -gamma 0 0 - # Id: 8002701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -Na+ + F- = NaF - log_k -0.2 - delta_h 12 kJ - -gamma 0 0 - # Id: 5002700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O - log_k 8.734 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O - log_k 9.524 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O - log_k 8.3505 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 -Pb+2 + Cl- = PbCl+ - log_k 1.55 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 6001800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2Cl- = PbCl2 - log_k 2.2 - delta_h 12 kJ - -gamma 0 0 - # Id: 6001801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 3Cl- = PbCl3- - log_k 1.8 - delta_h 4 kJ - -gamma 0 0 - # Id: 6001802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 4Cl- = PbCl4-2 - log_k 1.46 - delta_h 14.7695 kJ - -gamma 0 0 - # Id: 6001803 - # log K source: SCD3.02 (1984 SEa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl+ + Cl- = TlCl - log_k 0.51 - delta_h -6.2 kJ - -gamma 0 0 - # Id: 8701800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + 2Cl- = TlCl2- - log_k 0.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 8701801 - # log K source: SCD3.02 (1992 RAb) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O - log_k 11.011 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O - log_k 16.771 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O - log_k 19.791 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O - log_k 21.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O - log_k 10.629 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + Cl- = ZnCl+ - log_k 0.4 - delta_h 5.4 kJ - -gamma 4 0 - # Id: 9501800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2Cl- = ZnCl2 - log_k 0.6 - delta_h 37 kJ - -gamma 0 0 - # Id: 9501801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 - delta_h 39.999 kJ - -gamma 4 0 - # Id: 9501802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.199 - delta_h 45.8566 kJ - -gamma 5 0 - # Id: 9501803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + Cl- = CdCl+ - log_k 1.98 - delta_h 1 kJ - -gamma 0 0 - # Id: 1601800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2Cl- = CdCl2 - log_k 2.6 - delta_h 3 kJ - -gamma 0 0 - # Id: 1601801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 3Cl- = CdCl3- - log_k 2.4 - delta_h 10 kJ - -gamma 0 0 - # Id: 1601802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 - delta_h 18.2213 kJ - -gamma 0 0 - # Id: 1601803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O - log_k 13.494 - delta_h -62.72 kJ - -gamma 0 0 - # Id: 3611800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O - log_k 20.194 - delta_h -92.42 kJ - -gamma 0 0 - # Id: 3611801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O - log_k 21.194 - delta_h -94.02 kJ - -gamma 0 0 - # Id: 3611802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O - log_k 21.794 - delta_h -100.72 kJ - -gamma 0 0 - # Id: 3611803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O - log_k 25.532 - delta_h -135.3 kJ - -gamma 0 0 - # Id: 3611804 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + H+ + Cl- = HgClOH + H2O - log_k 10.444 - delta_h -42.72 kJ - -gamma 0 0 - # Id: 3611805 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Cu+2 + Cl- = CuCl+ - log_k 0.2 - delta_h 8.3 kJ - -gamma 4 0 - # Id: 2311800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2Cl- = CuCl2 - log_k -0.26 - delta_h 44.183 kJ - -gamma 0 0 - # Id: 2311801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + 3Cl- = CuCl3- - log_k -2.29 - delta_h 57.279 kJ - -gamma 4 0 - # Id: 2311802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 - delta_h 32.5515 kJ - -gamma 5 0 - # Id: 2311803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+ + 2Cl- = CuCl2- - log_k 5.42 - delta_h -1.7573 kJ - -gamma 4 0 - # Id: 2301800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+ + 3Cl- = CuCl3-2 - log_k 4.75 - delta_h 1.0878 kJ - -gamma 5 0 - # Id: 2301801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+ + Cl- = CuCl - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2301802 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + Cl- = AgCl - log_k 3.31 - delta_h -12 kJ - -gamma 0 0 - # Id: 201800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + 2Cl- = AgCl2- - log_k 5.25 - delta_h -16 kJ - -gamma 0 0 - # Id: 201801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + 3Cl- = AgCl3-2 - log_k 5.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 201802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 201803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ni+2 + Cl- = NiCl+ - log_k 0.408 - delta_h 2 kJ - -gamma 0 0 - # Id: 5401800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Ni+2 + 2Cl- = NiCl2 - log_k -1.89 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + Cl- = CoCl+ - log_k 0.539 - delta_h 2 kJ - -gamma 0 0 - # Id: 2001800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Co+3 + Cl- = CoCl+2 - log_k 2.3085 - delta_h 16 kJ - -gamma 0 0 - # Id: 2011800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 23 kJ - -gamma 5 0 - # Id: 2811800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 - delta_h 0 kJ - -gamma 5 0 - # Id: 2811801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Fe+3 + 3Cl- = FeCl3 - log_k 1.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 2811802 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + Cl- = MnCl+ - log_k 0.1 - delta_h 0 kJ - -gamma 5 0 - # Id: 4701800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 20.0 -Mn+2 + 2Cl- = MnCl2 - log_k 0.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 4701801 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + 3Cl- = MnCl3- - log_k -0.31 - delta_h 0 kJ - -gamma 5 0 - # Id: 4701802 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O - log_k 9.6808 - delta_h -103.62 kJ - -gamma 0 0 - # Id: 2111800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O - log_k 8.658 - delta_h -39.2208 kJ - -gamma 0 0 - # Id: 2111801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O - log_k 2.9627 - delta_h 0 kJ - -gamma 0 0 - # Id: 2111802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO+2 + Cl- = VOCl+ - log_k 0.448 - delta_h 0 kJ - -gamma 0 0 - # Id: 9021800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -U+4 + Cl- = UCl+3 - log_k 1.7 - delta_h -20 kJ - -gamma 0 0 - # Id: 8911800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + Cl- = UO2Cl+ - log_k 0.21 - delta_h 16 kJ - -gamma 0 0 - # Id: 8931800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Be+2 + Cl- = BeCl+ - log_k 0.2009 - delta_h 0 kJ - -gamma 5 0 - # Id: 1101801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 20.0 -Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O - log_k 8.254 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O - log_k 8.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O - log_k 7.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 3.00 25.0 -Pb+2 + Br- = PbBr+ - log_k 1.7 - delta_h 8 kJ - -gamma 0 0 - # Id: 6001300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2Br- = PbBr2 - log_k 2.6 - delta_h -4 kJ - -gamma 0 0 - # Id: 6001301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + Br- = TlBr - log_k 0.91 - delta_h -12 kJ - -gamma 0 0 - # Id: 8701300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + 2Br- = TlBr2- - log_k -0.384 - delta_h 12.36 kJ - -gamma 0 0 - # Id: 8701301 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 4.00 25.0 -Tl+ + Br- + Cl- = TlBrCl- - log_k 0.8165 - delta_h 0 kJ - -gamma 0 0 - # Id: 8701302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl+ + I- + Br- = TlIBr- - log_k 2.185 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O - log_k 12.803 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O - log_k 20.711 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O - log_k 27.0244 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O - log_k 31.1533 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + Br- = ZnBr+ - log_k -0.07 - delta_h 1 kJ - -gamma 0 0 - # Id: 9501300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2Br- = ZnBr2 - log_k -0.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + Br- = CdBr+ - log_k 2.15 - delta_h -3 kJ - -gamma 0 0 - # Id: 1601300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2Br- = CdBr2 - log_k 3 - delta_h -3 kJ - -gamma 0 0 - # Id: 1601301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O - log_k 15.803 - delta_h -81.92 kJ - -gamma 0 0 - # Id: 3611301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O - log_k 24.2725 - delta_h -127.12 kJ - -gamma 0 0 - # Id: 3611302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O - log_k 26.7025 - delta_h -138.82 kJ - -gamma 0 0 - # Id: 3611303 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O - log_k 27.933 - delta_h -153.72 kJ - -gamma 0 0 - # Id: 3611304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O - log_k 22.1811 - delta_h -113.77 kJ - -gamma 0 0 - # Id: 3611305 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O - log_k 27.3133 - delta_h -151.27 kJ - -gamma 0 0 - # Id: 3611306 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O - log_k 34.2135 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611307 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O - log_k 32.3994 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611308 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O - log_k 30.1528 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611309 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + H+ + Br- = HgBrOH + H2O - log_k 12.433 - delta_h 0 kJ - -gamma 0 0 - # Id: 3613301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Ag+ + Br- = AgBr - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 201300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + 2Br- = AgBr2- - log_k 7.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 201301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + 3Br- = AgBr3-2 - log_k 8.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 201302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + Br- = NiBr+ - log_k 0.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O - log_k 7.5519 - delta_h -46.9068 kJ - -gamma 0 0 - # Id: 2111300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Be+2 + Br- = BeBr+ - log_k 0.1009 - delta_h 0 kJ - -gamma 5 0 - # Id: 1101301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 20.0 -Pb+2 + I- = PbI+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2I- = PbI2 - log_k 3.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl+ + I- = TlI - log_k 1.4279 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl+ + 2I- = TlI2- - log_k 1.8588 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O - log_k 34.7596 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + I- = ZnI+ - log_k -2.0427 - delta_h -4 kJ - -gamma 0 0 - # Id: 9503800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 3.00 25.0 -Zn+2 + 2I- = ZnI2 - log_k -1.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + I- = CdI+ - log_k 2.28 - delta_h -9.6 kJ - -gamma 0 0 - # Id: 1603800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2I- = CdI2 - log_k 3.92 - delta_h -12 kJ - -gamma 0 0 - # Id: 1603801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O - log_k 19.603 - delta_h -111.22 kJ - -gamma 0 0 - # Id: 3613801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O - log_k 30.8225 - delta_h -182.72 kJ - -gamma 0 0 - # Id: 3613802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O - log_k 34.6025 - delta_h -194.22 kJ - -gamma 0 0 - # Id: 3613803 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O - log_k 36.533 - delta_h -220.72 kJ - -gamma 0 0 - # Id: 3613804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Ag+ + I- = AgI - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 203800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 -Ag+ + 2I- = AgI2- - log_k 11.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 203801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 -Ag+ + 3I- = AgI3-2 - log_k 12.6 - delta_h -122 kJ - -gamma 0 0 - # Id: 203802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + 4I- = AgI4-3 - log_k 14.229 - delta_h 0 kJ - -gamma 0 0 - # Id: 203803 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 -Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O - log_k 4.8289 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H+ + HS- = H2S - log_k 7.02 - delta_h -22 kJ - -gamma 0 0 - # Id: 3307300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl+ + HS- = TlHS - log_k 2.474 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -2Tl+ + HS- = Tl2HS+ - log_k 5.974 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ - log_k 1.0044 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ - log_k -11.0681 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 2HS- = Zn(HS)2 - log_k 12.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507300 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 3HS- = ZnS(HS)2-2 + H+ - log_k 6.12 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507302 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2HS- + 2HS- = Zn(HS)4-2 - log_k 14.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507303 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2HS- = ZnS(HS)- + H+ - log_k 6.81 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507304 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cd+2 + HS- = CdHS+ - log_k 8.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cd+2 + 2HS- = Cd(HS)2 - log_k 15.212 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cd+2 + 3HS- = Cd(HS)3- - log_k 17.112 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cd+2 + 4HS- = Cd(HS)4-2 - log_k 19.308 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 2HS- = HgS2-2 + 2H2O - log_k 29.414 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O - log_k 44.516 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O - log_k 38.122 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Cu+2 + 3HS- = Cu(HS)3- - log_k 25.899 - delta_h 0 kJ - -gamma 0 0 - # Id: 2317300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + HS- = AgHS - log_k 13.8145 - delta_h 0 kJ - -gamma 0 0 - # Id: 207300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -Ag+ + 2HS- = Ag(HS)2- - log_k 17.9145 - delta_h 0 kJ - -gamma 0 0 - # Id: 207301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 - delta_h 0 kJ - -gamma 0 0 - # Id: 2807300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 - delta_h 0 kJ - -gamma 0 0 - # Id: 2807301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -HS- = S2-2 + H+ - log_k -11.7828 - delta_h 46.4 kJ - -gamma 0 0 - -no_check - # Id: 7317300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S3-2 + H+ - log_k -10.7667 - delta_h 42.2 kJ - -gamma 0 0 - -no_check - # Id: 7317301 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S4-2 + H+ - log_k -9.9608 - delta_h 39.3 kJ - -gamma 0 0 - -no_check - # Id: 7317302 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S5-2 + H+ - log_k -9.3651 - delta_h 37.6 kJ - -gamma 0 0 - -no_check - # Id: 7317303 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S6-2 + H+ - log_k -9.881 - delta_h 0 kJ - -gamma 0 0 - -no_check - # Id: 7317304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O - log_k 49.3886 - delta_h -321.78 kJ - -gamma 0 0 - # Id: 7407300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cu+ + 2HS- = Cu(S4)2-3 + 2H+ - log_k 3.39 - delta_h 0 kJ - -gamma 23 0 - -no_check - # Id: 2307300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+ + 2HS- = CuS4S5-3 + 2H+ - log_k 2.66 - delta_h 0 kJ - -gamma 25 0 - -no_check - # Id: 2307301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = Ag(S4)2-3 + 2H+ - log_k 0.991 - delta_h 0 kJ - -gamma 22 0 - -no_check - # Id: 207302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = AgS4S5-3 + 2H+ - log_k 0.68 - delta_h 0 kJ - -gamma 24 0 - -no_check - # Id: 207303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = Ag(HS)S4-2 + H+ - log_k 10.431 - delta_h 0 kJ - -gamma 15 0 - -no_check - # Id: 207304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H+ + SO4-2 = HSO4- - log_k 1.99 - delta_h 22 kJ - -gamma 4.5 0 - # Id: 3307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -NH4+ + SO4-2 = NH4SO4- - log_k 1.03 - delta_h 0 kJ - -gamma 5 0 - # Id: 4907320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + SO4-2 = PbSO4 - log_k 2.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007321 - # log K source: SCD3.02 (1960 RKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Al+3 + SO4-2 = AlSO4+ - log_k 3.89 - delta_h 28 kJ - -gamma 4.5 0 - # Id: 307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 2SO4-2 = Al(SO4)2- - log_k 4.92 - delta_h 11.9 kJ - -gamma 4.5 0 - # Id: 307321 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 -Tl+ + SO4-2 = TlSO4- - log_k 1.37 - delta_h -0.8 kJ - -gamma 0 0 - # Id: 8707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + SO4-2 = ZnSO4 - log_k 2.34 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 9507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + SO4-2 = CdSO4 - log_k 2.37 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 1607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O - log_k 8.612 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Cu+2 + SO4-2 = CuSO4 - log_k 2.36 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 2317320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + SO4-2 = AgSO4- - log_k 1.3 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 207320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + SO4-2 = NiSO4 - log_k 2.3 - delta_h 5.8 kJ - -gamma 0 0 - # Id: 5407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 0.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 5407321 - # log K source: SCD3.02 (1978 BLa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + SO4-2 = CoSO4 - log_k 2.3 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 2007320 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Fe+2 + SO4-2 = FeSO4 - log_k 2.39 - delta_h 8 kJ - -gamma 0 0 - # Id: 2807320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + SO4-2 = FeSO4+ - log_k 4.05 - delta_h 25 kJ - -gamma 5 0 - # Id: 2817320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.38 - delta_h 19.2 kJ - -gamma 0 0 - # Id: 2817321 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 -Mn+2 + SO4-2 = MnSO4 - log_k 2.25 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 4707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O - log_k 12.9371 - delta_h -98.62 kJ - -gamma 0 0 - # Id: 2117320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 50.0 -Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O - log_k 8.2871 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117321 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O - log_k 16.155 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117323 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O - log_k 17.9288 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117324 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + SO4-2 = USO4+2 - log_k 6.6 - delta_h 8 kJ - -gamma 0 0 - # Id: 8917320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -U+4 + 2SO4-2 = U(SO4)2 - log_k 10.5 - delta_h 33 kJ - -gamma 0 0 - # Id: 8917321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + SO4-2 = UO2SO4 - log_k 3.18 - delta_h 20 kJ - -gamma 0 0 - # Id: 8937320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.3 - delta_h 38 kJ - -gamma 0 0 - # Id: 8937321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -V+3 + SO4-2 = VSO4+ - log_k 2.674 - delta_h 0 kJ - -gamma 0 0 - # Id: 9017320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -VO+2 + SO4-2 = VOSO4 - log_k 2.44 - delta_h 17 kJ - -gamma 0 0 - # Id: 9027320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -VO2+ + SO4-2 = VO2SO4- - log_k 1.378 - delta_h 0 kJ - -gamma 0 0 - # Id: 9037320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Be+2 + SO4-2 = BeSO4 - log_k 2.19 - delta_h 29 kJ - -gamma 0 0 - # Id: 1107321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Be+2 + 2SO4-2 = Be(SO4)2-2 - log_k 2.596 - delta_h 0 kJ - -gamma 0 0 - # Id: 1107322 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Mg+2 + SO4-2 = MgSO4 - log_k 2.26 - delta_h 5.8 kJ - -gamma 0 0 - # Id: 4607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + SO4-2 = CaSO4 - log_k 2.36 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 1507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sr+2 + SO4-2 = SrSO4 - log_k 2.3 - delta_h 8 kJ - -gamma 0 0 - # Id: 8007321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Li+ + SO4-2 = LiSO4- - log_k 0.64 - delta_h 0 kJ - -gamma 5 0 - # Id: 4407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Na+ + SO4-2 = NaSO4- - log_k 0.73 - delta_h 1 kJ - -gamma 5.4 0 - # Id: 5007320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -K+ + SO4-2 = KSO4- - log_k 0.85 - delta_h 4.1 kJ - -gamma 5.4 0 - # Id: 4107320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -HSe- + H+ = H2Se - log_k 3.89 - delta_h 3.3 kJ - -gamma 0 0 - # Id: 3307600 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -2Ag+ + HSe- = Ag2Se + H+ - log_k 34.911 - delta_h 0 kJ - -gamma 0 0 - # Id: 207600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+ - log_k -20.509 - delta_h 0 kJ - -gamma 0 0 - # Id: 207601 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Mn+2 + HSe- = MnSe + H+ - log_k -5.385 - delta_h 0 kJ - -gamma 0 0 - # Id: 4707600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -HSeO3- = SeO3-2 + H+ - log_k -8.4 - delta_h 5.02 kJ - -gamma 0 0 - # Id: 3307611 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -HSeO3- + H+ = H2SeO3 - log_k 2.63 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 3307610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+ - log_k -10.884 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607610 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Ag+ + HSeO3- = AgSeO3- + H+ - log_k -5.592 - delta_h 0 kJ - -gamma 0 0 - # Id: 207610 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+ - log_k -13.04 - delta_h 0 kJ - -gamma 0 0 - # Id: 207611 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Fe+3 + HSeO3- = FeHSeO3+2 - log_k 3.422 - delta_h 25 kJ - -gamma 0 0 - # Id: 2817610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -SeO4-2 + H+ = HSeO4- - log_k 1.7 - delta_h 23 kJ - -gamma 0 0 - # Id: 3307620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Zn+2 + SeO4-2 = ZnSeO4 - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2SeO4-2 = Zn(SeO4)2-2 - log_k 2.196 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507621 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cd+2 + SeO4-2 = CdSeO4 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + SeO4-2 = NiSeO4 - log_k 2.67 - delta_h 14 kJ - -gamma 0 0 - # Id: 5407620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + SeO4-2 = CoSeO4 - log_k 2.7 - delta_h 12 kJ - -gamma 0 0 - # Id: 2007621 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Mn+2 + SeO4-2 = MnSeO4 - log_k 2.43 - delta_h 14 kJ - -gamma 0 0 - # Id: 4707620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -NH4+ = NH3 + H+ - log_k -9.244 - delta_h -52 kJ - -gamma 0 0 - # Id: 3304900 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + NH4+ = AgNH3+ + H+ - log_k -5.934 - delta_h -72 kJ - -gamma 0 0 - # Id: 204901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+ - log_k -11.268 - delta_h -160 kJ - -gamma 0 0 - # Id: 204902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 22.0 -Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O - log_k 5.506 - delta_h -246.72 kJ - -gamma 0 0 - # Id: 3614901 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+ - log_k -3.138 - delta_h -312.72 kJ - -gamma 0 0 - # Id: 3614902 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 2.00 25.0 -Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+ - log_k -11.482 - delta_h -379.72 kJ - -gamma 0 0 - # Id: 3614903 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.10 25.0 -Cu+2 + NH4+ = CuNH3+2 + H+ - log_k -5.234 - delta_h -72 kJ - -gamma 0 0 - # Id: 2314901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ni+2 + NH4+ = NiNH3+2 + H+ - log_k -6.514 - delta_h -67 kJ - -gamma 0 0 - # Id: 5404901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+ - log_k -13.598 - delta_h -111.6 kJ - -gamma 0 0 - # Id: 5404902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + NH4+ = Co(NH3)+2 + H+ - log_k -7.164 - delta_h -65 kJ - -gamma 0 0 - # Id: 2004900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+ - log_k -14.778 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 -Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+ - log_k -22.922 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 -Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+ - log_k -31.446 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004903 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 30.0 -Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+ - log_k -40.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004904 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 30.0 -Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+ - log_k -43.7148 - delta_h 0 kJ - -gamma 0 0 - # Id: 2014901 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: -Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+ - log_k -17.9584 - delta_h 113.38 kJ - -gamma 0 0 - # Id: 2014902 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+ - log_k -33.9179 - delta_h 104.34 kJ - -gamma 0 0 - # Id: 2014903 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+ - log_k -33.8884 - delta_h 110.57 kJ - -gamma 0 0 - # Id: 2014904 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+ - log_k -33.4808 - delta_h 115.44 kJ - -gamma 0 0 - # Id: 2014905 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+ - log_k -28.9926 - delta_h 124.5 kJ - -gamma 0 0 - # Id: 2014906 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+ - log_k -32.8952 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 4.50 25.0 -Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O - log_k -30.2759 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114901 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ - log_k -31.7932 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114904 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O - log_k -31.887 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114905 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O - log_k -32.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114906 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -#Cr(OH)2+ + 4NH4+ = cis+ + 4H+ -# log_k -29.8574 -# delta_h 0 kJ -# -gamma 0 0 -# # Id: 4902113 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: -#Cr(OH)2+ + 4NH4+ = trans+ + 4H+ -# log_k -30.5537 -# delta_h 0 kJ -# -gamma 0 0 -# # Id: 4902114 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: -Ca+2 + NH4+ = CaNH3+2 + H+ - log_k -9.144 - delta_h 0 kJ - -gamma 0 0 - # Id: 1504901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+ - log_k -18.788 - delta_h 0 kJ - -gamma 0 0 - # Id: 1504902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Sr+2 + NH4+ = SrNH3+2 + H+ - log_k -9.344 - delta_h 0 kJ - -gamma 0 0 - # Id: 8004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Ba+2 + NH4+ = BaNH3+2 + H+ - log_k -9.444 - delta_h 0 kJ - -gamma 0 0 - # Id: 1004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Tl+ + NO2- = TlNO2 - log_k 0.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 8704910 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + NO2- = AgNO2 - log_k 2.32 - delta_h -29 kJ - -gamma 0 0 - # Id: 204911 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.51 - delta_h -46 kJ - -gamma 0 0 - # Id: 204910 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cu+2 + NO2- = CuNO2+ - log_k 2.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2NO2- = Cu(NO2)2 - log_k 3.03 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314912 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + NO2- = CoNO2+ - log_k 0.848 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O - log_k 7.942 - delta_h 0 kJ - -gamma 0 0 - # Id: 7904921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Pb+2 + NO3- = PbNO3+ - log_k 1.17 - delta_h 2 kJ - -gamma 0 0 - # Id: 6004920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2NO3- = Pb(NO3)2 - log_k 1.4 - delta_h -6.6 kJ - -gamma 0 0 - # Id: 6004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Tl+ + NO3- = TlNO3 - log_k 0.33 - delta_h -2 kJ - -gamma 0 0 - # Id: 8704920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O - log_k 7.0073 - delta_h 0 kJ - -gamma 0 0 - # Id: 8714920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + NO3- = CdNO3+ - log_k 0.5 - delta_h -21 kJ - -gamma 0 0 - # Id: 1604920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2NO3- = Cd(NO3)2 - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1604921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O - log_k 5.7613 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O - log_k 5.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614921 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Cu+2 + NO3- = CuNO3+ - log_k 0.5 - delta_h -4.1 kJ - -gamma 0 0 - # Id: 2314921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2NO3- = Cu(NO3)2 - log_k -0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + NO3- = ZnNO3+ - log_k 0.4 - delta_h -4.6 kJ - -gamma 0 0 - # Id: 9504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2NO3- = Zn(NO3)2 - log_k -0.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 9504922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + NO3- = AgNO3 - log_k -0.1 - delta_h 22.6 kJ - -gamma 0 0 - # Id: 204920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + NO3- = NiNO3+ - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 5404921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + NO3- = CoNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 2NO3- = Co(NO3)2 - log_k 0.5085 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Fe+3 + NO3- = FeNO3+2 - log_k 1 - delta_h -37 kJ - -gamma 0 0 - # Id: 2814921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Mn+2 + NO3- = MnNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 4704921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 - delta_h -1.6569 kJ - -gamma 0 0 - # Id: 4704920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O - log_k 8.2094 - delta_h -65.4378 kJ - -gamma 0 0 - # Id: 2114920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + NO3- = UO2NO3+ - log_k 0.3 - delta_h -12 kJ - -gamma 0 0 - # Id: 8934921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -VO2+ + NO3- = VO2NO3 - log_k -0.296 - delta_h 0 kJ - -gamma 0 0 - # Id: 9034920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Ca+2 + NO3- = CaNO3+ - log_k 0.5 - delta_h -5.4 kJ - -gamma 0 0 - # Id: 1504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + NO3- = SrNO3+ - log_k 0.6 - delta_h -10 kJ - -gamma 0 0 - # Id: 8004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + NO3- = BaNO3+ - log_k 0.7 - delta_h -13 kJ - -gamma 0 0 - # Id: 1004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H+ + Cyanide- = HCyanide - log_k 9.21 - delta_h -43.63 kJ - -gamma 0 0 - # Id: 3301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + Cyanide- = CdCyanide+ - log_k 6.01 - delta_h -30 kJ - -gamma 0 0 - # Id: 1601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2Cyanide- = Cd(Cyanide)2 - log_k 11.12 - delta_h -54.3 kJ - -gamma 0 0 - # Id: 1601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + 3Cyanide- = Cd(Cyanide)3- - log_k 15.65 - delta_h -90.3 kJ - -gamma 0 0 - # Id: 1601433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + 4Cyanide- = Cd(Cyanide)4-2 - log_k 17.92 - delta_h -112 kJ - -gamma 0 0 - # Id: 1601434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O - log_k 23.194 - delta_h -136.72 kJ - -gamma 0 0 - # Id: 3611431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O - log_k 38.944 - delta_h 154.28 kJ - -gamma 0 0 - # Id: 3611432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O - log_k 42.504 - delta_h -262.72 kJ - -gamma 0 0 - # Id: 3611433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O - log_k 45.164 - delta_h -288.72 kJ - -gamma 0 0 - # Id: 3611434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+ + 2Cyanide- = Cu(Cyanide)2- - log_k 21.9145 - delta_h -121 kJ - -gamma 0 0 - # Id: 2301432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Cu+ + 3Cyanide- = Cu(Cyanide)3-2 - log_k 27.2145 - delta_h -167.4 kJ - -gamma 0 0 - # Id: 2301433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+ + 4Cyanide- = Cu(Cyanide)4-3 - log_k 28.7145 - delta_h -214.2 kJ - -gamma 0 0 - # Id: 2301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 2Cyanide- = Ag(Cyanide)2- - log_k 20.48 - delta_h -137 kJ - -gamma 0 0 - # Id: 201432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 3Cyanide- = Ag(Cyanide)3-2 - log_k 21.7 - delta_h -140 kJ - -gamma 0 0 - # Id: 201433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ - log_k -0.777 - delta_h 0 kJ - -gamma 0 0 - # Id: 201431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + 4Cyanide- = Ni(Cyanide)4-2 - log_k 30.2 - delta_h -180 kJ - -gamma 0 0 - # Id: 5401431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4- - log_k 36.0289 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401432 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4 - log_k 40.7434 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+ - log_k 43.3434 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401434 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Co+2 + 3Cyanide- = Co(Cyanide)3- - log_k 14.312 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Co+2 + 5Cyanide- = Co(Cyanide)5-3 - log_k 23 - delta_h -257 kJ - -gamma 0 0 - # Id: 2001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -Fe+2 + 6Cyanide- = Fe(Cyanide)6-4 - log_k 35.4 - delta_h -358 kJ - -gamma 0 0 - # Id: 2801431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3 - log_k 39.71 - delta_h -356 kJ - -gamma 0 0 - # Id: 2801432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2 - log_k 42.11 - delta_h -352 kJ - -gamma 0 0 - # Id: 2801433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Fe+3 + 6Cyanide- = Fe(Cyanide)6-3 - log_k 43.6 - delta_h -293 kJ - -gamma 0 0 - # Id: 2811431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2Fe+3 + 6Cyanide- = Fe2(Cyanide)6 - log_k 47.6355 - delta_h -218 kJ - -gamma 0 0 - # Id: 2811432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O - log_k 53.54 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901431 - # log K source: Ba1987 - # Delta H source: - #T and ionic strength: 0.00 25.0 -NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 - log_k 37.7 - delta_h -354 kJ - -gamma 0 0 - # Id: 4901431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3 - log_k 38.4 - delta_h -365.5 kJ - -gamma 0 0 - # Id: 8701432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6- - log_k 46.39 - delta_h -290 kJ - -gamma 0 0 - # Id: 4601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2 - log_k 39.21 - delta_h -346 kJ - -gamma 0 0 - # Id: 4601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6- - log_k 46.43 - delta_h -291 kJ - -gamma 0 0 - # Id: 1501431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2 - log_k 39.1 - delta_h -347 kJ - -gamma 0 0 - # Id: 1501432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6 - log_k 40.6 - delta_h -350.201 kJ - -gamma 0 0 - # Id: 1501433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- - log_k 46.45 - delta_h -292 kJ - -gamma 0 0 - # Id: 8001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2 - log_k 39.1 - delta_h -350 kJ - -gamma 0 0 - # Id: 8001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2 - log_k 39.19 - delta_h -342 kJ - -gamma 0 0 - # Id: 1001430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- - log_k 46.48 - delta_h -292 kJ - -gamma 0 0 - # Id: 1001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 - log_k 37.6 - delta_h -354 kJ - -gamma 0 0 - # Id: 5001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 - log_k 37.75 - delta_h -353.9 kJ - -gamma 0 0 - # Id: 4101433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2 - log_k 45.04 - delta_h -291 kJ - -gamma 0 0 - # Id: 4101430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H+ + PO4-3 = HPO4-2 - log_k 12.375 - delta_h -15 kJ - -gamma 5 0 - # Id: 3305800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -2H+ + PO4-3 = H2PO4- - log_k 19.573 - delta_h -18 kJ - -gamma 5.4 0 - # Id: 3305801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -3H+ + PO4-3 = H3PO4 - log_k 21.721 - delta_h -10.1 kJ - -gamma 0 0 - # Id: 3305802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Co+2 + H+ + PO4-3 = CoHPO4 - log_k 15.4128 - delta_h 0 kJ - -gamma 0 0 - # Id: 2005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Fe+2 + 2H+ + PO4-3 = FeH2PO4+ - log_k 22.273 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2805800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Fe+2 + H+ + PO4-3 = FeHPO4 - log_k 15.975 - delta_h 0 kJ - -gamma 0 0 - # Id: 2805801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2H+ + PO4-3 = FeH2PO4+2 - log_k 23.8515 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2815801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Fe+3 + H+ + PO4-3 = FeHPO4+ - log_k 22.292 - delta_h -30.5432 kJ - -gamma 5.4 0 - # Id: 2815800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O - log_k 31.9068 - delta_h 0 kJ - -gamma 0 0 - # Id: 2115800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + PO4-3 + H+ = UHPO4+2 - log_k 24.443 - delta_h 31.38 kJ - -gamma 0 0 - # Id: 8915800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 2PO4-3 + 2H+ = U(HPO4)2 - log_k 46.833 - delta_h 7.1128 kJ - -gamma 0 0 - # Id: 8915801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 - log_k 67.564 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 8915802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 - log_k 88.483 - delta_h -110.876 kJ - -gamma 0 0 - # Id: 8915803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + H+ + PO4-3 = UO2HPO4 - log_k 19.655 - delta_h -8.7864 kJ - -gamma 0 0 - # Id: 8935800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 42.988 - delta_h -47.6934 kJ - -gamma 0 0 - # Id: 8935801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 2H+ + PO4-3 = UO2H2PO4+ - log_k 22.833 - delta_h -15.4808 kJ - -gamma 0 0 - # Id: 8935802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.7 - delta_h -69.036 kJ - -gamma 0 0 - # Id: 8935803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 - delta_h -119.662 kJ - -gamma 0 0 - # Id: 8935804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + PO4-3 = UO2PO4- - log_k 13.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 8935805 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mg+2 + PO4-3 = MgPO4- - log_k 4.654 - delta_h 12.9704 kJ - -gamma 5.4 0 - # Id: 4605800 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.20 25.0 -Mg+2 + 2H+ + PO4-3 = MgH2PO4+ - log_k 21.2561 - delta_h -4.6861 kJ - -gamma 5.4 0 - # Id: 4605801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 37.0 -Mg+2 + H+ + PO4-3 = MgHPO4 - log_k 15.175 - delta_h -3 kJ - -gamma 0 0 - # Id: 4605802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + H+ + PO4-3 = CaHPO4 - log_k 15.035 - delta_h -3 kJ - -gamma 0 0 - # Id: 1505800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + PO4-3 = CaPO4- - log_k 6.46 - delta_h 12.9704 kJ - -gamma 5.4 0 - # Id: 1505801 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ca+2 + 2H+ + PO4-3 = CaH2PO4+ - log_k 20.923 - delta_h -6 kJ - -gamma 5.4 0 - # Id: 1505802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sr+2 + H+ + PO4-3 = SrHPO4 - log_k 14.8728 - delta_h 0 kJ - -gamma 0 0 - # Id: 8005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Sr+2 + 2H+ + PO4-3 = SrH2PO4+ - log_k 20.4019 - delta_h 0 kJ - -gamma 0 0 - # Id: 8005801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -Na+ + H+ + PO4-3 = NaHPO4- - log_k 13.445 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 5005800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -K+ + H+ + PO4-3 = KHPO4- - log_k 13.255 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 4105800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -H3AsO3 = AsO3-3 + 3H+ - log_k -34.744 - delta_h 84.726 kJ - -gamma 0 0 - # Id: 3300602 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO3 = HAsO3-2 + 2H+ - log_k -21.33 - delta_h 59.4086 kJ - -gamma 0 0 - # Id: 3300601 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO3 = H2AsO3- + H+ - log_k -9.29 - delta_h 27.41 kJ - -gamma 0 0 - # Id: 3300600 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -H3AsO3 + H+ = H4AsO3+ - log_k -0.305 - delta_h 0 kJ - -gamma 0 0 - # Id: 3300603 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO4 = AsO4-3 + 3H+ - log_k -20.7 - delta_h 12.9 kJ - -gamma 0 0 - # Id: 3300613 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H3AsO4 = HAsO4-2 + 2H+ - log_k -9.2 - delta_h -4.1 kJ - -gamma 0 0 - # Id: 3300612 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H3AsO4 = H2AsO4- + H+ - log_k -2.24 - delta_h -7.1 kJ - -gamma 0 0 - # Id: 3300611 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sb(OH)3 + H2O = Sb(OH)4- + H+ - log_k -12.0429 - delta_h 69.8519 kJ - -gamma 0 0 - # Id: 7400020 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 + H+ = Sb(OH)2+ + H2O - log_k 1.3853 - delta_h 0 kJ - -gamma 0 0 - # Id: 7403302 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 = HSbO2 + H2O - log_k -0.0105 - delta_h -0.13 kJ - -gamma 0 0 - # Id: 7400021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Sb(OH)3 = SbO2- + H2O + H+ - log_k -11.8011 - delta_h 70.1866 kJ - -gamma 0 0 - # Id: 7403301 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 + H+ = SbO+ + 2H2O - log_k 0.9228 - delta_h 8.2425 kJ - -gamma 0 0 - # Id: 7403300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)6- = SbO3- + 3H2O - log_k 2.9319 - delta_h 0 kJ - -gamma 0 0 - # Id: 7410021 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)6- + 2H+ = SbO2+ + 4H2O - log_k 2.3895 - delta_h 0 kJ - -gamma 0 0 - # Id: 7413300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -H+ + CO3-2 = HCO3- - log_k 10.329 - delta_h -14.6 kJ - -gamma 5.4 0 - # Id: 3301400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2H+ + CO3-2 = H2CO3 - log_k 16.681 - delta_h -23.76 kJ - -gamma 0 0 - # Id: 3301401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 9.938 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Pb+2 + CO3-2 = PbCO3 - log_k 6.478 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Pb+2 + CO3-2 + H+ = PbHCO3+ - log_k 13.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001402 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + CO3-2 = ZnCO3 - log_k 4.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + H+ + CO3-2 = ZnHCO3+ - log_k 11.829 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O - log_k 18.272 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O - log_k 21.772 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O - log_k 22.542 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Cd+2 + CO3-2 = CdCO3 - log_k 4.3578 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Cd+2 + H+ + CO3-2 = CdHCO3+ - log_k 10.6863 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - log_k 7.2278 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -Cu+2 + CO3-2 = CuCO3 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + H+ + CO3-2 = CuHCO3+ - log_k 12.129 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + CO3-2 = NiCO3 - log_k 4.5718 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 -Ni+2 + H+ + CO3-2 = NiHCO3+ - log_k 12.4199 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 -Co+2 + CO3-2 = CoCO3 - log_k 4.228 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Co+2 + H+ + CO3-2 = CoHCO3+ - log_k 12.2199 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 -Fe+2 + H+ + CO3-2 = FeHCO3+ - log_k 11.429 - delta_h 0 kJ - -gamma 6 0 - # Id: 2801400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + H+ + CO3-2 = MnHCO3+ - log_k 11.629 - delta_h -10.6 kJ - -gamma 5 0 - # Id: 4701400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -UO2+2 + CO3-2 = UO2CO3 - log_k 9.6 - delta_h 4 kJ - -gamma 0 0 - # Id: 8931400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 16.9 - delta_h 16 kJ - -gamma 0 0 - # Id: 8931401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.6 - delta_h -40 kJ - -gamma 0 0 - # Id: 8931402 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Be+2 + CO3-2 = BeCO3 - log_k 6.2546 - delta_h 0 kJ - -gamma 0 0 - # Id: 1101401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Mg+2 + CO3-2 = MgCO3 - log_k 2.92 - delta_h 12 kJ - -gamma 0 0 - # Id: 4601400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Mg+2 + H+ + CO3-2 = MgHCO3+ - log_k 11.339 - delta_h -10.6 kJ - -gamma 4 0 - # Id: 4601401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + H+ + CO3-2 = CaHCO3+ - log_k 11.599 - delta_h 5.4 kJ - -gamma 6 0 - # Id: 1501400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -CO3-2 + Ca+2 = CaCO3 - log_k 3.2 - delta_h 16 kJ - -gamma 0 0 - # Id: 1501401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sr+2 + CO3-2 = SrCO3 - log_k 2.81 - delta_h 20 kJ - -gamma 0 0 - # Id: 8001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + H+ + CO3-2 = SrHCO3+ - log_k 11.539 - delta_h 10.4 kJ - -gamma 6 0 - # Id: 8001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + CO3-2 = BaCO3 - log_k 2.71 - delta_h 16 kJ - -gamma 0 0 - # Id: 1001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + H+ + CO3-2 = BaHCO3+ - log_k 11.309 - delta_h 10.4 kJ - -gamma 6 0 - # Id: 1001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Na+ + CO3-2 = NaCO3- - log_k 1.27 - delta_h -20.35 kJ - -gamma 5.4 0 - # Id: 5001400 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -Na+ + H+ + CO3-2 = NaHCO3 - log_k 10.079 - delta_h -28.3301 kJ - -gamma 0 0 - # Id: 5001401 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -H4SiO4 = H2SiO4-2 + 2H+ - log_k -23.04 - delta_h 61 kJ - -gamma 5.4 0 - # Id: 3307701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H4SiO4 = H3SiO4- + H+ - log_k -9.84 - delta_h 20 kJ - -gamma 4 0 - # Id: 3307700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ - log_k -1.9111 - delta_h 0 kJ - -gamma 0 0 - # Id: 8937700 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -H3BO3 = H2BO3- + H+ - log_k -9.236 - delta_h 13 kJ - -gamma 2.5 0 - # Id: 3300900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2H3BO3 = H5(BO3)2- + H+ - log_k -9.306 - delta_h 8.4 kJ - -gamma 2.5 0 - # Id: 3300901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -3H3BO3 = H8(BO3)3- + H+ - log_k -7.306 - delta_h 29.4 kJ - -gamma 2.5 0 - # Id: 3300902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + H3BO3 = AgH2BO3 + H+ - log_k -8.036 - delta_h 0 kJ - -gamma 2.5 0 - # Id: 200901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mg+2 + H3BO3 = MgH2BO3+ + H+ - log_k -7.696 - delta_h 13 kJ - -gamma 2.5 0 - # Id: 4600901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ca+2 + H3BO3 = CaH2BO3+ + H+ - log_k -7.476 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 1500901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + H3BO3 = SrH2BO3+ + H+ - log_k -7.686 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 8000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + H3BO3 = BaH2BO3+ + H+ - log_k -7.746 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 1000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Na+ + H3BO3 = NaH2BO3 + H+ - log_k -9.036 - delta_h 0 kJ - -gamma 2.5 0 - # Id: 5000901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -CrO4-2 + H+ = HCrO4- - log_k 6.51 - delta_h 2 kJ - -gamma 0 0 - # Id: 2123300 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -CrO4-2 + 2H+ = H2CrO4 - log_k 6.4188 - delta_h 39 kJ - -gamma 0 0 - # Id: 2123301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 -2CrO4-2 + 2H+ = Cr2O7-2 + H2O - log_k 14.56 - delta_h -15 kJ - -gamma 0 0 - # Id: 2123302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O - log_k 7.3086 - delta_h 0 kJ - -gamma 0 0 - # Id: 2121800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O - log_k 8.9937 - delta_h 0 kJ - -gamma 0 0 - # Id: 2127320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O - log_k 29.3634 - delta_h 0 kJ - -gamma 0 0 - # Id: 2125800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O - log_k 26.6806 - delta_h 0 kJ - -gamma 0 0 - # Id: 2125801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + Na+ = NaCrO4- - log_k 0.6963 - delta_h 0 kJ - -gamma 0 0 - # Id: 5002120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -K+ + CrO4-2 = KCrO4- - log_k 0.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 4102120 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 -MoO4-2 + H+ = HMoO4- - log_k 4.2988 - delta_h 20 kJ - -gamma 0 0 - # Id: 3304801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 -MoO4-2 + 2H+ = H2MoO4 - log_k 8.1636 - delta_h -26 kJ - -gamma 0 0 - # Id: 3304802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 -7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O - log_k 52.99 - delta_h -228 kJ - -gamma 0 0 - # Id: 3304803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O - log_k 59.3768 - delta_h -218 kJ - -gamma 0 0 - # Id: 3304804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O - log_k 64.159 - delta_h -215 kJ - -gamma 0 0 - # Id: 3304805 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O - log_k 67.405 - delta_h -217 kJ - -gamma 0 0 - # Id: 3304806 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O - log_k 54.9925 - delta_h 0 kJ - -gamma 0 0 - # Id: 304801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -MoO4-2 + 2Ag+ = Ag2MoO4 - log_k -0.4219 - delta_h -1.18 kJ - -gamma 0 0 - # Id: 204801 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: -VO2+ + 2H2O = VO4-3 + 4H+ - log_k -30.2 - delta_h -25 kJ - -gamma 0 0 - # Id: 9033303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = HVO4-2 + 3H+ - log_k -15.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9033302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = H2VO4- + 2H+ - log_k -7.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 9033301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = H3VO4 + H+ - log_k -3.3 - delta_h 44.4759 kJ - -gamma 0 0 - # Id: 9033300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2VO2+ + 3H2O = V2O7-4 + 6H+ - log_k -31.24 - delta_h -28 kJ - -gamma 0 0 - # Id: 9030020 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -2VO2+ + 3H2O = HV2O7-3 + 5H+ - log_k -20.67 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030021 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2VO2+ + 3H2O = H3V2O7- + 3H+ - log_k -3.79 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030022 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -3VO2+ + 3H2O = V3O9-3 + 6H+ - log_k -15.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030023 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -4VO2+ + 4H2O = V4O12-4 + 8H+ - log_k -20.56 - delta_h -87 kJ - -gamma 0 0 - # Id: 9030024 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -10VO2+ + 8H2O = V10O28-6 + 16H+ - log_k -24.0943 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030025 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -10VO2+ + 8H2O = HV10O28-5 + 15H+ - log_k -15.9076 - delta_h 90.0397 kJ - -gamma 0 0 - # Id: 9030026 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -10VO2+ + 8H2O = H2V10O28-4 + 14H+ - log_k -10.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030027 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Benzoate- + H+ = H(Benzoate) - log_k 4.202 - delta_h -0.4602 kJ - -gamma 0 0 - # Id: 3309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Pb+2 = Pb(Benzoate)+ - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Al+3 = Al(Benzoate)+2 - log_k 2.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ - log_k -0.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 309172 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Zn+2 = Zn(Benzoate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Benzoate- + Cd+2 = Cd(Benzoate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Benzoate- + Cd+2 = Cd(Benzoate)2 - log_k 1.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609172 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Benzoate- + Cu+2 = Cu(Benzoate)+ - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Ag+ = Ag(Benzoate) - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 - # Id: 209171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Ni+2 = Ni(Benzoate)+ - log_k 1.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Co+2 + Benzoate- = Co(Benzoate)+ - log_k 1.0537 - delta_h 12 kJ - -gamma 0 0 - # Id: 2009171 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 30.0 -Benzoate- + Mn+2 = Mn(Benzoate)+ - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Mg+2 = Mg(Benzoate)+ - log_k 1.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Benzoate- + Ca+2 = Ca(Benzoate)+ - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Phenylacetate- + H+ = H(Phenylacetate) - log_k 4.31 - delta_h 2.1757 kJ - -gamma 0 0 - # Id: 3309181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ - log_k 1.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ - log_k 1.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Phenylacetate- = Co(Phenylacetate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009181 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Co+2 + 2Phenylacetate- = Co(Phenylacetate)2 - log_k 0.4765 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009182 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Isophthalate-2 + H+ = H(Isophthalate)- - log_k 4.5 - delta_h 1.6736 kJ - -gamma 0 0 - # Id: 3309201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + 2H+ = H2(Isophthalate) - log_k 8 - delta_h 1.6736 kJ - -gamma 0 0 - # Id: 3309202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Pb+2 = Pb(Isophthalate) - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 - log_k 4.18 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ - log_k 6.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Cd+2 = Cd(Isophthalate) - log_k 2.15 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ - log_k 5.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Ca+2 = Ca(Isophthalate) - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509200 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Ba+2 = Ba(Isophthalate) - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Diethylamine = H(Diethylamine)+ - log_k 10.933 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 3309551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Diethylamine = Zn(Diethylamine)+2 - log_k 2.74 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2 - log_k 5.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2 - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2 - log_k 9.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Diethylamine = Cd(Diethylamine)+2 - log_k 2.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2 - log_k 6.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2 - log_k 7.32 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ag+ + Diethylamine = Ag(Diethylamine)+ - log_k 2.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 209551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Diethylamine = Ag(Diethylamine)2+ - log_k 6.38 - delta_h -44.7688 kJ - -gamma 0 0 - # Id: 209552 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Diethylamine = Ni(Diethylamine)+2 - log_k 2.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2 - log_k 4.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2 - log_k 6.72 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2 - log_k 7.93 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2 - log_k 8.87 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409555 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Butylamine = H(Butylamine)+ - log_k 10.64 - delta_h -58.2831 kJ - -gamma 0 0 - # Id: 3309561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O - log_k 14.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O - log_k 24.24 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O - log_k 25.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619563 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O - log_k 26.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619564 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Butylamine = Ag(Butylamine)+ - log_k 3.42 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 209561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Butylamine = Ag(Butylamine)2+ - log_k 7.47 - delta_h -52.7184 kJ - -gamma 0 0 - # Id: 209562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Methylamine = H(Methylamine)+ - log_k 10.64 - delta_h -55.2288 kJ - -gamma 0 0 - # Id: 3309581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Methylamine = Cd(Methylamine)+2 - log_k 2.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Methylamine = Cd(Methylamine)2+2 - log_k 4.81 - delta_h -29.288 kJ - -gamma 0 0 - # Id: 1609582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Methylamine = Cd(Methylamine)3+2 - log_k 5.94 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 4Methylamine = Cd(Methylamine)4+2 - log_k 6.55 - delta_h -58.576 kJ - -gamma 0 0 - # Id: 1609584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O - log_k 14.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O - log_k 23.96 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O - log_k 24.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O - log_k 24.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Methylamine = Cu(Methylamine)+2 - log_k 4.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Methylamine = Cu(Methylamine)2+2 - log_k 7.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Methylamine = Cu(Methylamine)3+2 - log_k 10.21 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Methylamine = Cu(Methylamine)4+2 - log_k 12.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Methylamine = Ag(Methylamine)+ - log_k 3.07 - delta_h -12.552 kJ - -gamma 0 0 - # Id: 209581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Methylamine = Ag(Methylamine)2+ - log_k 6.89 - delta_h -48.9528 kJ - -gamma 0 0 - # Id: 209582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Methylamine = Ni(Methylamine)+2 - log_k 2.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Dimethylamine = H(Dimethylamine)+ - log_k 10.774 - delta_h -50.208 kJ - -gamma 0 0 - # Id: 3309591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+ - log_k 5.37 - delta_h -40.5848 kJ - -gamma 0 0 - # Id: 209591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 - log_k 1.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Hexylamine = H(Hexylamine)+ - log_k 10.63 - delta_h -58.576 kJ - -gamma 0 0 - # Id: 3309611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Hexylamine = Ag(Hexylamine)+ - log_k 3.54 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 209611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Hexylamine = Ag(Hexylamine)2+ - log_k 7.55 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 209612 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Ethylenediamine = H(Ethylenediamine)+ - log_k 9.928 - delta_h -49.7896 kJ - -gamma 0 0 - # Id: 3309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Ethylenediamine = H2(Ethylenediamine)+2 - log_k 16.776 - delta_h -95.3952 kJ - -gamma 0 0 - # Id: 3309632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 - log_k 5.04 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2 - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 - log_k 5.66 - delta_h -29.288 kJ - -gamma 0 0 - # Id: 9509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2 - log_k 10.6 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 9509632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2 - log_k 13.9 - delta_h -71.5464 kJ - -gamma 0 0 - # Id: 9509633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 - log_k 5.41 - delta_h -28.4512 kJ - -gamma 0 0 - # Id: 1609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2 - log_k 9.9 - delta_h -55.6472 kJ - -gamma 0 0 - # Id: 1609632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2 - log_k 11.6 - delta_h -82.4248 kJ - -gamma 0 0 - # Id: 1609633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O - log_k 20.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O - log_k 29.3 - delta_h -173.218 kJ - -gamma 0 0 - # Id: 3619632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+ - log_k 11.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 - log_k 10.5 - delta_h -52.7184 kJ - -gamma 0 0 - # Id: 2319631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2 - log_k 19.6 - delta_h -105.437 kJ - -gamma 0 0 - # Id: 2319632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ - log_k 4.6 - delta_h -48.9528 kJ - -gamma 0 0 - # Id: 209631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+ - log_k 7.5 - delta_h -52.3 kJ - -gamma 0 0 - # Id: 209632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 - log_k 11.99 - delta_h -75.312 kJ - -gamma 0 0 - # Id: 209633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 209634 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2 - log_k 12.7 - delta_h -97.0688 kJ - -gamma 0 0 - # Id: 209635 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3 - log_k 24 - delta_h -150.206 kJ - -gamma 0 0 - # Id: 209636 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 - log_k 8.4 - delta_h -47.6976 kJ - -gamma 0 0 - # Id: 209637 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 - log_k 7.32 - delta_h -37.656 kJ - -gamma 0 0 - # Id: 5409631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2 - log_k 13.5 - delta_h -76.5672 kJ - -gamma 0 0 - # Id: 5409632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2 - log_k 17.6 - delta_h -117.152 kJ - -gamma 0 0 - # Id: 5409633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 - log_k 5.5 - delta_h -28 kJ - -gamma 0 0 - # Id: 2009631 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2 - log_k 10.1 - delta_h -58.5 kJ - -gamma 0 0 - # Id: 2009632 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2 - log_k 13.2 - delta_h -92.8 kJ - -gamma 0 0 - # Id: 2009633 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3 - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019631 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3 - log_k 48.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019632 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.50 30.0 -Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2 - log_k 7.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2 - log_k 10.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 - log_k 2.74 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 4709631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2 - log_k 4.8 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 4709632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O - log_k 22.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O - log_k 29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 - log_k 0.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 - log_k 0.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Propylamine = H(Propylamine)+ - log_k 10.566 - delta_h -57.53 kJ - -gamma 0 0 - # Id: 3309641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Propylamine = Zn(Propylamine)+2 - log_k 2.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Propylamine = Zn(Propylamine)2+2 - log_k 4.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Propylamine = Zn(Propylamine)3+2 - log_k 7.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Propylamine = Zn(Propylamine)4+2 - log_k 9.49 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Propylamine = Cd(Propylamine)+2 - log_k 2.62 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Propylamine = Cd(Propylamine)2+2 - log_k 4.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Propylamine = Cd(Propylamine)3+2 - log_k 6.03 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ag+ + Propylamine = Ag(Propylamine)+ - log_k 3.45 - delta_h -12.552 kJ - -gamma 0 0 - # Id: 209641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Propylamine = Ag(Propylamine)2+ - log_k 7.44 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 209642 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Propylamine = Ni(Propylamine)+2 - log_k 2.81 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Propylamine = Ni(Propylamine)2+2 - log_k 5.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Propylamine = Ni(Propylamine)3+2 - log_k 6.79 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Propylamine = Ni(Propylamine)4+2 - log_k 8.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Isopropylamine = H(Isopropylamine)+ - log_k 10.67 - delta_h -58.3668 kJ - -gamma 0 0 - # Id: 3309651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 - log_k 2.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2 - log_k 4.67 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2 - log_k 7.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2 - log_k 9.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2 - log_k 4.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2 - log_k 6.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O - log_k 14.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O - log_k 24.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Isopropylamine = Ag(Isopropylamine)+ - log_k 3.67 - delta_h -23.8488 kJ - -gamma 0 0 - # Id: 209651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+ - log_k 7.77 - delta_h -59.8312 kJ - -gamma 0 0 - # Id: 209652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 - log_k 2.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2 - log_k 6.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2 - log_k 7.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2 - log_k 8.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409655 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Trimethylamine = H(Trimethylamine)+ - log_k 9.8 - delta_h -36.8192 kJ - -gamma 0 0 - # Id: 3309661 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Trimethylamine = Ag(Trimethylamine)+ - log_k 1.701 - delta_h 0 kJ - -gamma 0 0 - # Id: 209661 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Citrate-3 = H(Citrate)-2 - log_k 6.396 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 3309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Citrate-3 = H2(Citrate)- - log_k 11.157 - delta_h 1.297 kJ - -gamma 0 0 - # Id: 3309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Citrate-3 = H3(Citrate) - log_k 14.285 - delta_h -2.7614 kJ - -gamma 0 0 - # Id: 3309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Citrate-3 = Pb(Citrate)- - log_k 7.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Citrate-3 = Pb(Citrate)2-4 - log_k 6.53 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Citrate-3 = Al(Citrate) - log_k 9.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Citrate-3 = Al(Citrate)2-3 - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Citrate-3 + H+ = AlH(Citrate)+ - log_k 12.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Citrate-3 = Tl(Citrate)-2 - log_k 1.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Citrate-3 = Zn(Citrate)- - log_k 6.21 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 9509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Citrate-3 = Zn(Citrate)2-4 - log_k 7.4 - delta_h 25.104 kJ - -gamma 0 0 - # Id: 9509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Citrate-3 + H+ = ZnH(Citrate) - log_k 10.2 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 9509673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+ - log_k 12.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Citrate-3 = Cd(Citrate)- - log_k 4.98 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 1609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Citrate-3 + H+ = CdH(Citrate) - log_k 9.44 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+ - log_k 12.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Citrate-3 = Cd(Citrate)2-4 - log_k 5.9 - delta_h 20.92 kJ - -gamma 0 0 - # Id: 1609674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O - log_k 18.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Citrate-3 = Cu(Citrate)- - log_k 7.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+2 + 2Citrate-3 = Cu(Citrate)2-4 - log_k 8.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+2 + Citrate-3 + H+ = CuH(Citrate) - log_k 10.87 - delta_h 11.7152 kJ - -gamma 0 0 - # Id: 2319673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2 - log_k 16.9 - delta_h 41.84 kJ - -gamma 0 0 - # Id: 2319675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Citrate-3 = Ni(Citrate)- - log_k 6.59 - delta_h 16.736 kJ - -gamma 0 0 - # Id: 5409671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Citrate-3 + H+ = NiH(Citrate) - log_k 10.5 - delta_h 15.8992 kJ - -gamma 0 0 - # Id: 5409672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+ - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Citrate-3 = Ni(Citrate)2-4 - log_k 8.77 - delta_h 12.552 kJ - -gamma 0 0 - # Id: 5409674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3 - log_k 14.9 - delta_h 32.6352 kJ - -gamma 0 0 - # Id: 5409675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Citrate-3 = Co(Citrate)- - log_k 6.1867 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Co+2 + H+ + Citrate-3 = CoHCitrate - log_k 10.4438 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Co+2 + 2H+ + Citrate-3 = CoH2Citrate+ - log_k 12.7859 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+2 + Citrate-3 = Fe(Citrate)- - log_k 6.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Citrate-3 + H+ = FeH(Citrate) - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Citrate-3 = Fe(Citrate) - log_k 13.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ - log_k 14.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Citrate-3 = Mn(Citrate)- - log_k 4.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mn+2 + Citrate-3 + H+ = MnH(Citrate) - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Be+2 + Citrate-3 = Be(Citrate)- - log_k 5.534 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Be+2 + H+ + Citrate-3 = BeH(Citrate) - log_k 9.442 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Ca+2 + Citrate-3 = Ca(Citrate)- - log_k 4.87 - delta_h -8.368 kJ - -gamma 0 0 - # Id: 1509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Citrate-3 + H+ = CaH(Citrate) - log_k 9.26 - delta_h -0.8368 kJ - -gamma 0 0 - # Id: 1509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+ - log_k 12.257 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mg+2 + Citrate-3 = Mg(Citrate)- - log_k 4.89 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 4609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Citrate-3 + H+ = MgH(Citrate) - log_k 8.91 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 4609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+ - log_k 12.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Sr+2 + Citrate-3 = Sr(Citrate)- - log_k 4.3367 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Sr+2 + H+ + Citrate-3 = SrH(Citrate) - log_k 8.9738 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+ - log_k 12.4859 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Citrate-3 = Ba(Citrate)- - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Citrate-3 + H+ = BaH(Citrate) - log_k 8.74 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+ - log_k 12.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Na+ + Citrate-3 = Na(Citrate)-2 - log_k 1.03 - delta_h -2.8033 kJ - -gamma 0 0 - # Id: 5009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Na+ + Citrate-3 = Na2(Citrate)- - log_k 1.5 - delta_h -5.1045 kJ - -gamma 0 0 - # Id: 5009672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Na+ + Citrate-3 + H+ = NaH(Citrate)- - log_k 6.45 - delta_h -3.5982 kJ - -gamma 0 0 - # Id: 5009673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -K+ + Citrate-3 = K(Citrate)-2 - log_k 1.1 - delta_h 5.4392 kJ - -gamma 0 0 - # Id: 4109671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Nta-3 = H(Nta)-2 - log_k 10.278 - delta_h -18.828 kJ - -gamma 0 0 - # Id: 3309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Nta-3 = H2(Nta)- - log_k 13.22 - delta_h -17.9912 kJ - -gamma 0 0 - # Id: 3309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Nta-3 = H3(Nta) - log_k 15.22 - delta_h -16.3176 kJ - -gamma 0 0 - # Id: 3309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -4H+ + Nta-3 = H4(Nta)+ - log_k 16.22 - delta_h -16.3176 kJ - -gamma 0 0 - # Id: 3309684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Nta-3 = Pb(Nta)- - log_k 12.7 - delta_h -15.8992 kJ - -gamma 0 0 - # Id: 6009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Nta-3 + H+ = PbH(Nta) - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Nta-3 = Al(Nta) - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Nta-3 + H+ = AlH(Nta)+ - log_k 15.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ - log_k 8 - delta_h 0 kJ - -gamma 0 0 - # Id: 309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Nta-3 = Tl(Nta)-2 - log_k 5.39 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Nta-3 = Zn(Nta)- - log_k 11.95 - delta_h -3.7656 kJ - -gamma 0 0 - # Id: 9509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Nta-3 = Zn(Nta)2-4 - log_k 14.88 - delta_h -15.0624 kJ - -gamma 0 0 - # Id: 9509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ - log_k 1.46 - delta_h 46.4424 kJ - -gamma 0 0 - # Id: 9509683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Nta-3 = Cd(Nta)- - log_k 11.07 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 1609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Nta-3 = Cd(Nta)2-4 - log_k 15.03 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 1609682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ - log_k -0.61 - delta_h 29.288 kJ - -gamma 0 0 - # Id: 1609683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O - log_k 21.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Nta-3 = Cu(Nta)- - log_k 14.4 - delta_h -7.9496 kJ - -gamma 0 0 - # Id: 2319681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Nta-3 = Cu(Nta)2-4 - log_k 18.1 - delta_h -37.2376 kJ - -gamma 0 0 - # Id: 2319682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Nta-3 + H+ = CuH(Nta) - log_k 16.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ - log_k 4.8 - delta_h 25.5224 kJ - -gamma 0 0 - # Id: 2319684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Nta-3 = Ag(Nta)-2 - log_k 6 - delta_h -26.3592 kJ - -gamma 0 0 - # Id: 209681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Nta-3 = Ni(Nta)- - log_k 12.79 - delta_h -10.0416 kJ - -gamma 0 0 - # Id: 5409681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Nta-3 = Ni(Nta)2-4 - log_k 16.96 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 5409682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ - log_k 1.5 - delta_h 15.0624 kJ - -gamma 0 0 - # Id: 5409683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Nta-3 = Co(Nta)- - log_k 11.6667 - delta_h -0.4 kJ - -gamma 0 0 - # Id: 2009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + 2Nta-3 = Co(Nta)2-4 - log_k 14.9734 - delta_h -20 kJ - -gamma 0 0 - # Id: 2009682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ - log_k 0.4378 - delta_h 45.6 kJ - -gamma 0 0 - # Id: 2009683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Fe+2 + Nta-3 = Fe(Nta)- - log_k 10.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Nta-3 = Fe(Nta)2-4 - log_k 12.62 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Nta-3 + H+ = FeH(Nta) - log_k 12.29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ - log_k -1.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Nta-3 = Fe(Nta) - log_k 17.8 - delta_h 13.3888 kJ - -gamma 0 0 - # Id: 2819681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + 2Nta-3 = Fe(Nta)2-3 - log_k 25.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Nta-3 = Mn(Nta)- - log_k 8.573 - delta_h 5.8576 kJ - -gamma 0 0 - # Id: 4709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Nta-3 = Mn(Nta)2-4 - log_k 11.58 - delta_h -17.1544 kJ - -gamma 0 0 - # Id: 4709682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119681 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O - log_k 29.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119682 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O - log_k 19.5434 - delta_h -69 kJ - -gamma 0 0 - # Id: 4809681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O - log_k 23.3954 - delta_h -71 kJ - -gamma 0 0 - # Id: 4809682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O - log_k 25.3534 - delta_h -71 kJ - -gamma 0 0 - # Id: 4809683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -Be+2 + Nta-3 = Be(Nta)- - log_k 9.0767 - delta_h 25 kJ - -gamma 0 0 - # Id: 1109681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Mg+2 + Nta-3 = Mg(Nta)- - log_k 6.5 - delta_h 17.9912 kJ - -gamma 0 0 - # Id: 4609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Nta-3 = Ca(Nta)- - log_k 7.608 - delta_h -5.6902 kJ - -gamma 0 0 - # Id: 1509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + 2Nta-3 = Ca(Nta)2-4 - log_k 8.81 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 1509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Nta-3 = Sr(Nta)- - log_k 6.2767 - delta_h -2.2 kJ - -gamma 0 0 - # Id: 8009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Ba+2 + Nta-3 = Ba(Nta)- - log_k 5.875 - delta_h -6.025 kJ - -gamma 0 0 - # Id: 1009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Edta-4 = H(Edta)-3 - log_k 10.948 - delta_h -23.4304 kJ - -gamma 0 0 - # Id: 3309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Edta-4 = H2(Edta)-2 - log_k 17.221 - delta_h -41.0032 kJ - -gamma 0 0 - # Id: 3309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Edta-4 = H3(Edta)- - log_k 20.34 - delta_h -35.564 kJ - -gamma 0 0 - # Id: 3309693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -4H+ + Edta-4 = H4(Edta) - log_k 22.5 - delta_h -34.3088 kJ - -gamma 0 0 - # Id: 3309694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -5H+ + Edta-4 = H5(Edta)+ - log_k 24 - delta_h -32.2168 kJ - -gamma 0 0 - # Id: 3309695 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O - log_k 27.026 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O - log_k 29.934 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O - log_k 31.638 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Pb+2 + Edta-4 = Pb(Edta)-2 - log_k 19.8 - delta_h -54.8104 kJ - -gamma 0 0 - # Id: 6009691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Edta-4 + H+ = PbH(Edta)- - log_k 23 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Edta-4 + 2H+ = PbH2(Edta) - log_k 24.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Edta-4 = Al(Edta)- - log_k 19.1 - delta_h 52.7184 kJ - -gamma 0 0 - # Id: 309690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Edta-4 + H+ = AlH(Edta) - log_k 21.8 - delta_h 36.4008 kJ - -gamma 0 0 - # Id: 309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ - log_k 12.8 - delta_h 73.6384 kJ - -gamma 0 0 - # Id: 309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Edta-4 = Tl(Edta)-3 - log_k 7.27 - delta_h -43.5136 kJ - -gamma 0 0 - # Id: 8709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Edta-4 + H+ = TlH(Edta)-2 - log_k 13.68 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Edta-4 = Zn(Edta)-2 - log_k 18 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 9509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Edta-4 + H+ = ZnH(Edta)- - log_k 21.4 - delta_h -28.4512 kJ - -gamma 0 0 - # Id: 9509692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ - log_k 5.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Edta-4 = Cd(Edta)-2 - log_k 18.2 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 1609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Edta-4 + H+ = CdH(Edta)- - log_k 21.5 - delta_h -39.748 kJ - -gamma 0 0 - # Id: 1609692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O - log_k 29.3 - delta_h -125.102 kJ - -gamma 0 0 - # Id: 3619691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O - log_k 32.9 - delta_h -128.449 kJ - -gamma 0 0 - # Id: 3619692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 = Cu(Edta)-2 - log_k 20.5 - delta_h -34.7272 kJ - -gamma 0 0 - # Id: 2319691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 + H+ = CuH(Edta)- - log_k 24 - delta_h -43.0952 kJ - -gamma 0 0 - # Id: 2319692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 + 2H+ = CuH2(Edta) - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Edta-4 = Ag(Edta)-3 - log_k 8.08 - delta_h -31.38 kJ - -gamma 0 0 - # Id: 209691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Edta-4 + H+ = AgH(Edta)-2 - log_k 15.21 - delta_h 0 kJ - -gamma 0 0 - # Id: 209693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + Edta-4 = Ni(Edta)-2 - log_k 20.1 - delta_h -30.9616 kJ - -gamma 0 0 - # Id: 5409691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Edta-4 + H+ = NiH(Edta)- - log_k 23.6 - delta_h -38.4928 kJ - -gamma 0 0 - # Id: 5409692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ - log_k 7.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Edta-4 = Co(Edta)-2 - log_k 18.1657 - delta_h -15 kJ - -gamma 0 0 - # Id: 2009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + Edta-4 + H+ = CoH(Edta)- - log_k 21.5946 - delta_h -22.9 kJ - -gamma 0 0 - # Id: 2009692 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + Edta-4 + 2H+ = CoH2(Edta) - log_k 23.4986 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Co+3 + Edta-4 = Co(Edta)- - log_k 43.9735 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Co+3 + Edta-4 + H+ = CoH(Edta) - log_k 47.168 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+2 + Edta-4 = Fe(Edta)-2 - log_k 16 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 2809690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Edta-4 + H+ = FeH(Edta)- - log_k 19.06 - delta_h -27.6144 kJ - -gamma 0 0 - # Id: 2809691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+ - log_k -4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Fe+3 + Edta-4 = Fe(Edta)- - log_k 27.7 - delta_h -11.2968 kJ - -gamma 0 0 - # Id: 2819690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Edta-4 + H+ = FeH(Edta) - log_k 29.2 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 2819691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ - log_k 19.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+ - log_k 9.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mn+2 + Edta-4 = Mn(Edta)-2 - log_k 15.6 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 4709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Edta-4 + H+ = MnH(Edta)- - log_k 19.1 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 4709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr+2 + Edta-4 = Cr(Edta)-2 - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr+2 + Edta-4 + H+ = CrH(Edta)- - log_k 19.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O - log_k 35.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O - log_k 37.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O - log_k 27.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Be+2 + Edta-4 = Be(Edta)-2 - log_k 11.4157 - delta_h 41 kJ - -gamma 0 0 - # Id: 1109691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Mg+2 + Edta-4 = Mg(Edta)-2 - log_k 10.57 - delta_h 13.8072 kJ - -gamma 0 0 - # Id: 4609690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Edta-4 + H+ = MgH(Edta)- - log_k 14.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Edta-4 = Ca(Edta)-2 - log_k 12.42 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 1509690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Edta-4 + H+ = CaH(Edta)- - log_k 15.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Edta-4 = Sr(Edta)-2 - log_k 10.4357 - delta_h -17 kJ - -gamma 0 0 - # Id: 8009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Sr+2 + Edta-4 + H+ = SrH(Edta)- - log_k 14.7946 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Ba+2 + Edta-4 = Ba(Edta)-2 - log_k 7.72 - delta_h -20.5016 kJ - -gamma 0 0 - # Id: 1009691 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Na+ + Edta-4 = Na(Edta)-3 - log_k 2.7 - delta_h -5.8576 kJ - -gamma 0 0 - # Id: 5009690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -K+ + Edta-4 = K(Edta)-3 - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 4109690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Propionate- = H(Propionate) - log_k 4.874 - delta_h 0.66 kJ - -gamma 0 0 - # Id: 3309711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Pb+2 + Propionate- = Pb(Propionate)+ - log_k 2.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.00 35.0 -Pb+2 + 2Propionate- = Pb(Propionate)2 - log_k 3.1765 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 -Zn+2 + Propionate- = Zn(Propionate)+ - log_k 1.4389 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Zn+2 + 2Propionate- = Zn(Propionate)2 - log_k 1.842 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Cd+2 + Propionate- = Cd(Propionate)+ - log_k 1.598 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Cd+2 + 2Propionate- = Cd(Propionate)2 - log_k 2.472 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O - log_k 10.594 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Cu+2 + Propionate- = Cu(Propionate)+ - log_k 2.22 - delta_h 4.1 kJ - -gamma 0 0 - # Id: 2319711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2Propionate- = Cu(Propionate)2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ni+2 + Propionate- = Ni(Propionate)+ - log_k 0.908 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 1.00 25.0 -Co+2 + Propionate- = Co(Propionate)+ - log_k 0.671 - delta_h 4.6 kJ - -gamma 0 0 - # Id: 2009711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 -Co+2 + 2Propionate- = Co(Propionate)2 - log_k 0.5565 - delta_h 16 kJ - -gamma 0 0 - # Id: 2009712 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 -Fe+3 + Propionate- = Fe(Propionate)+2 - log_k 4.012 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O - log_k 15.0773 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O - log_k 17.9563 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O - log_k 20.8858 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119713 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 -Mg+2 + Propionate- = Mg(Propionate)+ - log_k 0.9689 - delta_h 4.2677 kJ - -gamma 0 0 - # Id: 4609710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Ca+2 + Propionate- = Ca(Propionate)+ - log_k 0.9289 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1509710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Sr+2 + Propionate- = Sr(Propionate)+ - log_k 0.8589 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Propionate- = Ba(Propionate)+ - log_k 0.7689 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Ba+2 + 2Propionate- = Ba(Propionate)2 - log_k 0.9834 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -H+ + Butyrate- = H(Butyrate) - log_k 4.819 - delta_h 2.8 kJ - -gamma 0 0 - # Id: 3309721 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Pb+2 + Butyrate- = Pb(Butyrate)+ - log_k 2.101 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 -Zn+2 + Butyrate- = Zn(Butyrate)+ - log_k 1.4289 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O - log_k 10.3529 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Cu+2 + Butyrate- = Cu(Butyrate)+ - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ni+2 + Butyrate- = Ni(Butyrate)+ - log_k 0.691 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 -Co+2 + Butyrate- = Co(Butyrate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Co+2 + 2Butyrate- = Co(Butyrate)2 - log_k 0.7765 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009722 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Mg+2 + Butyrate- = Mg(Butyrate)+ - log_k 0.9589 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Ca+2 + Butyrate- = Ca(Butyrate)+ - log_k 0.9389 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1509720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Sr+2 + Butyrate- = Sr(Butyrate)+ - log_k 0.7889 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Butyrate- = Ba(Butyrate)+ - log_k 0.7389 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Ba+2 + 2Butyrate- = Ba(Butyrate)2 - log_k 0.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009722 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Isobutyrate- = H(Isobutyrate) - log_k 4.849 - delta_h 3.2217 kJ - -gamma 0 0 - # Id: 3309731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ - log_k 2.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319732 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ - log_k 0.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509731 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Two_picoline = H(Two_picoline)+ - log_k 5.95 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 3309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Two_picoline = Cu(Two_picoline)+2 - log_k 1.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2 - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + Two_picoline = Cu(Two_picoline)+ - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Two_picoline = Cu(Two_picoline)2+ - log_k 7.65 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Two_picoline = Cu(Two_picoline)3+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309803 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Two_picoline = Ag(Two_picoline)+ - log_k 2.32 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 209801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Two_picoline = Ag(Two_picoline)2+ - log_k 4.68 - delta_h -42.6768 kJ - -gamma 0 0 - # Id: 209802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Two_picoline = Ni(Two_picoline)+2 - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Three_picoline = H(Three_picoline)+ - log_k 5.7 - delta_h -23.8488 kJ - -gamma 0 0 - # Id: 3309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Three_picoline = Zn(Three_picoline)+2 - log_k 1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2 - log_k 2.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2 - log_k 2.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Three_picoline = Cd(Three_picoline)+2 - log_k 1.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609811 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609812 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2 - log_k 3.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + Three_picoline = Cu(Three_picoline)+ - log_k 5.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Three_picoline = Cu(Three_picoline)2+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Three_picoline = Cu(Three_picoline)3+ - log_k 8.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 4Three_picoline = Cu(Three_picoline)4+ - log_k 9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Three_picoline = Cu(Three_picoline)+2 - log_k 2.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2 - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2 - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2 - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Three_picoline = Ag(Three_picoline)+ - log_k 2.2 - delta_h -21.7568 kJ - -gamma 0 0 - # Id: 209811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Three_picoline = Ag(Three_picoline)2+ - log_k 4.46 - delta_h -49.7896 kJ - -gamma 0 0 - # Id: 209812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Three_picoline = Ni(Three_picoline)+2 - log_k 1.87 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2 - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Three_picoline = Co(Three_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009811 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 2Three_picoline = Co(Three_picoline)2+2 - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009812 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 3Three_picoline = Co(Three_picoline)3+2 - log_k 2.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009813 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -H+ + Four_picoline = H(Four_picoline)+ - log_k 6.03 - delta_h -25.3132 kJ - -gamma 0 0 - # Id: 3309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Four_picoline = Zn(Four_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2 - log_k 2.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Four_picoline = Cd(Four_picoline)+2 - log_k 1.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609821 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2 - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609822 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2 - log_k 3.18 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609823 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + Four_picoline = Cu(Four_picoline)+ - log_k 5.65 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Four_picoline = Cu(Four_picoline)2+ - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Four_picoline = Cu(Four_picoline)3+ - log_k 8.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 4Four_picoline = Cu(Four_picoline)4+ - log_k 9.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Four_picoline = Cu(Four_picoline)+2 - log_k 2.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2 - log_k 5.16 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2 - log_k 8.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2 - log_k 8.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319825 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Four_picoline = Ag(Four_picoline)+ - log_k 2.03 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 209821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Four_picoline = Ag(Four_picoline)2+ - log_k 4.39 - delta_h -53.5552 kJ - -gamma 0 0 - # Id: 209822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Four_picoline = Ni(Four_picoline)+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2 - log_k 3.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2 - log_k 4.34 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2 - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Four_picoline = Co(Four_picoline)+2 - log_k 1.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009821 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 2Four_picoline = Co(Four_picoline)2+2 - log_k 2.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009822 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 3Four_picoline = Co(Four_picoline)3+2 - log_k 2.94 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009823 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 4Four_picoline = Co(Four_picoline)4+2 - log_k 3.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009824 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -H+ + Formate- = H(Formate) - log_k 3.745 - delta_h 0.1674 kJ - -gamma 0 0 - # Id: 3309831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Formate- = Pb(Formate)+ - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + Formate- = Zn(Formate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Formate- = Cd(Formate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Formate- = Cu(Formate)+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Formate- = Ni(Formate)+ - log_k 1.22 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Co+2 + Formate- = Co(Formate)+ - log_k 1.209 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009831 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 30.0 -Co+2 + 2Formate- = Co(Formate)2 - log_k 1.1365 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009832 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Cr+2 + Formate- = Cr(Formate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Formate- = Mg(Formate)+ - log_k 1.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Formate- = Ca(Formate)+ - log_k 1.43 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 1509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Formate- = Sr(Formate)+ - log_k 1.39 - delta_h 4 kJ - -gamma 0 0 - # Id: 8009831 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + Formate- = Ba(Formate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Isovalerate- = H(Isovalerate) - log_k 4.781 - delta_h 4.5606 kJ - -gamma 0 0 - # Id: 3309841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Isovalerate- = Zn(Isovalerate)+ - log_k 1.39 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Isovalerate- = Cu(Isovalerate)+ - log_k 2.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Isovalerate- = Ca(Isovalerate)+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509841 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Valerate- = H(Valerate) - log_k 4.843 - delta_h 2.887 kJ - -gamma 0 0 - # Id: 3309851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Valerate- = Cu(Valerate)+ - log_k 2.12 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Valerate- = Ca(Valerate)+ - log_k 0.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ba+2 + Valerate- = Ba(Valerate)+ - log_k -0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Acetate- = H(Acetate) - log_k 4.757 - delta_h 0.41 kJ - -gamma 0 0 - # Id: 3309921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O - log_k 10.0213 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 -Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O - log_k 12.32 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 -Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O - log_k 13.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909923 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 -Pb+2 + Acetate- = Pb(Acetate)+ - log_k 2.68 - delta_h -0.4 kJ - -gamma 0 0 - # Id: 6009921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2Acetate- = Pb(Acetate)2 - log_k 4.08 - delta_h -0.8 kJ - -gamma 0 0 - # Id: 6009922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Tl+ + Acetate- = Tl(Acetate) - log_k -0.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Zn+2 + Acetate- = Zn(Acetate)+ - log_k 1.58 - delta_h 8.3 kJ - -gamma 0 0 - # Id: 9509921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2Acetate- = Zn(Acetate)2 - log_k 2.6434 - delta_h 22 kJ - -gamma 0 0 - # Id: 9509922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Cd+2 + Acetate- = Cd(Acetate)+ - log_k 1.93 - delta_h 9.6 kJ - -gamma 0 0 - # Id: 1609921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2Acetate- = Cd(Acetate)2 - log_k 2.86 - delta_h 15 kJ - -gamma 0 0 - # Id: 1609922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O - log_k 10.494 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O - log_k 13.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619921 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 3.00 25.0 -Cu+2 + Acetate- = Cu(Acetate)+ - log_k 2.21 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 2319921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2Acetate- = Cu(Acetate)2 - log_k 3.4 - delta_h 12 kJ - -gamma 0 0 - # Id: 2319922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+2 + 3Acetate- = Cu(Acetate)3- - log_k 3.9434 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 2319923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Ag+ + Acetate- = Ag(Acetate) - log_k 0.73 - delta_h 3 kJ - -gamma 0 0 - # Id: 209921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 2Acetate- = Ag(Acetate)2- - log_k 0.64 - delta_h 3 kJ - -gamma 0 0 - # Id: 209922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ni+2 + Acetate- = Ni(Acetate)+ - log_k 1.37 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 5409921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ni+2 + 2Acetate- = Ni(Acetate)2 - log_k 2.1 - delta_h 10 kJ - -gamma 0 0 - # Id: 5409922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + Acetate- = Co(Acetate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Co+2 + 2Acetate- = Co(Acetate)2 - log_k 0.7565 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Fe+2 + Acetate- = Fe(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Fe+3 + Acetate- = Fe(Acetate)+2 - log_k 4.0234 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+3 + 2Acetate- = Fe(Acetate)2+ - log_k 7.5723 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+3 + 3Acetate- = Fe(Acetate)3 - log_k 9.5867 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Mn+2 + Acetate- = Mn(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Cr+2 + Acetate- = Cr(Acetate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Cr+2 + 2Acetate- = Cr(Acetate)2 - log_k 2.92 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O - log_k 15.0073 - delta_h -125.62 kJ - -gamma 0 0 - # Id: 2119921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O - log_k 17.9963 - delta_h -117.62 kJ - -gamma 0 0 - # Id: 2119922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O - log_k 20.7858 - delta_h -96.62 kJ - -gamma 0 0 - # Id: 2119923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Be+2 + Acetate- = Be(Acetate)+ - log_k 2.0489 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Be+2 + 2Acetate- = Be(Acetate)2 - log_k 3.0034 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Mg+2 + Acetate- = Mg(Acetate)+ - log_k 1.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ca+2 + Acetate- = Ca(Acetate)+ - log_k 1.18 - delta_h 4 kJ - -gamma 0 0 - # Id: 1509920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + Acetate- = Sr(Acetate)+ - log_k 1.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ba+2 + Acetate- = Ba(Acetate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Na+ + Acetate- = Na(Acetate) - log_k -0.18 - delta_h 12 kJ - -gamma 0 0 - # Id: 5009920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -K+ + Acetate- = K(Acetate) - log_k -0.1955 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 4109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -H+ + Tartarate-2 = H(Tartarate)- - log_k 4.366 - delta_h -0.7531 kJ - -gamma 0 0 - # Id: 3309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Tartarate-2 = H2(Tartarate) - log_k 7.402 - delta_h -3.6819 kJ - -gamma 0 0 - # Id: 3309932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O - log_k 13.1518 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Pb+2 + Tartarate-2 = Pb(Tartarate) - log_k 3.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Tartarate-2 = Al(Tartarate)2- - log_k 9.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Tartarate-2 = Tl(Tartarate)- - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Tartarate-2 + H+ = TlH(Tartarate) - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Tartarate-2 = Zn(Tartarate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2 - log_k 5.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ - log_k 5.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509933 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Tartarate-2 = Cd(Tartarate) - log_k 2.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O - log_k 14 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Tartarate-2 = Cu(Tartarate) - log_k 3.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ - log_k 6.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Tartarate-2 = Ni(Tartarate) - log_k 3.46 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ - log_k 5.89 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Tartarate-2 = Co(Tartarate) - log_k 3.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Co+2 + 2Tartarate-2 = Co(Tartarate)2-2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ - log_k 5.754 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009933 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Fe+2 + Tartarate-2 = Fe(Tartarate) - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Tartarate-2 = Fe(Tartarate)+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Tartarate-2 = Mn(Tartarate) - log_k 3.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ - log_k 6 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Tartarate-2 = Mg(Tartarate) - log_k 2.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Be+2 + Tartarate-2 = Be(Tartarate) - log_k 2.768 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Be+2 + 2Tartarate-2 = Be(Tartarate)2-2 - log_k 4.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Ca+2 + Tartarate-2 = Ca(Tartarate) - log_k 2.8 - delta_h -8.368 kJ - -gamma 0 0 - # Id: 1509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ - log_k 5.86 - delta_h -9.1211 kJ - -gamma 0 0 - # Id: 1509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Tartarate-2 = Sr(Tartarate) - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 20.0 -Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ - log_k 5.8949 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Tartarate-2 = Ba(Tartarate) - log_k 2.54 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ - log_k 5.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Na+ + Tartarate-2 = Na(Tartarate)- - log_k 0.9 - delta_h -0.8368 kJ - -gamma 0 0 - # Id: 5009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Na+ + Tartarate-2 + H+ = NaH(Tartarate) - log_k 4.58 - delta_h -2.8451 kJ - -gamma 0 0 - # Id: 5009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -K+ + Tartarate-2 = K(Tartarate)- - log_k 0.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 4109931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Glycine- = H(Glycine) - log_k 9.778 - delta_h -44.3504 kJ - -gamma 0 0 - # Id: 3309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Glycine- = H2(Glycine)+ - log_k 12.128 - delta_h -48.4507 kJ - -gamma 0 0 - # Id: 3309942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Glycine- = Pb(Glycine)+ - log_k 5.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + 2Glycine- = Pb(Glycine)2 - log_k 8.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Tl+ + Glycine- = Tl(Glycine) - log_k 1.72 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Glycine- = Zn(Glycine)+ - log_k 5.38 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 9509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Glycine- = Zn(Glycine)2 - log_k 9.81 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 9509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Glycine- = Zn(Glycine)3- - log_k 12.3 - delta_h -39.748 kJ - -gamma 0 0 - # Id: 9509943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Glycine- = Cd(Glycine)+ - log_k 4.69 - delta_h -8.7864 kJ - -gamma 0 0 - # Id: 1609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Glycine- = Cd(Glycine)2 - log_k 8.4 - delta_h -22.5936 kJ - -gamma 0 0 - # Id: 1609942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Glycine- = Cd(Glycine)3- - log_k 10.7 - delta_h -35.9824 kJ - -gamma 0 0 - # Id: 1609943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O - log_k 17 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O - log_k 25.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+ + 2Glycine- = Cu(Glycine)2- - log_k 10.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Glycine- = Cu(Glycine)+ - log_k 8.57 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 2319941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Glycine- = Cu(Glycine)2 - log_k 15.7 - delta_h -54.8104 kJ - -gamma 0 0 - # Id: 2319942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Glycine- = Ag(Glycine) - log_k 3.51 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 209941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Glycine- = Ag(Glycine)2- - log_k 6.89 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 209942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Glycine- = Ni(Glycine)+ - log_k 6.15 - delta_h -18.828 kJ - -gamma 0 0 - # Id: 5409941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Glycine- = Ni(Glycine)2 - log_k 11.12 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 5409942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Glycine- = Ni(Glycine)3- - log_k 14.63 - delta_h -62.3416 kJ - -gamma 0 0 - # Id: 5409943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Co+2 + Glycine- = Co(Glycine)+ - log_k 5.07 - delta_h -12 kJ - -gamma 0 0 - # Id: 2009941 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + 2Glycine- = Co(Glycine)2 - log_k 9.07 - delta_h -26 kJ - -gamma 0 0 - # Id: 2009942 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + 3Glycine- = Co(Glycine)3- - log_k 11.6 - delta_h -41 kJ - -gamma 0 0 - # Id: 2009943 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ - log_k -5.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009944 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Fe+2 + Glycine- = Fe(Glycine)+ - log_k 4.31 - delta_h -15.0624 kJ - -gamma 0 0 - # Id: 2809941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Glycine- = Fe(Glycine)2 - log_k 8.29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Glycine- = Fe(Glycine)+2 - log_k 9.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Glycine- + H+ = FeH(Glycine)+3 - log_k 11.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Glycine- = Mn(Glycine)+ - log_k 3.19 - delta_h -1.2552 kJ - -gamma 0 0 - # Id: 4709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Glycine- = Mn(Glycine)2 - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O - log_k 18.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O - log_k 25.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O - log_k 31.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mg+2 + Glycine- = Mg(Glycine)+ - log_k 2.08 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 4609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Glycine- = Ca(Glycine)+ - log_k 1.39 - delta_h -4.184 kJ - -gamma 0 0 - # Id: 1509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Glycine- + H+ = CaH(Glycine)+2 - log_k 10.1 - delta_h -35.9824 kJ - -gamma 0 0 - # Id: 1509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Glycine- = Sr(Glycine)+ - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009941 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ba+2 + Glycine- = Ba(Glycine)+ - log_k 0.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Salicylate-2 = H(Salicylate)- - log_k 13.7 - delta_h -35.7732 kJ - -gamma 0 0 - # Id: 3309951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Salicylate-2 = H2(Salicylate) - log_k 16.8 - delta_h -38.7857 kJ - -gamma 0 0 - # Id: 3309952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Salicylate-2 = Zn(Salicylate) - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ - log_k 15.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Salicylate-2 = Cd(Salicylate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ - log_k 16 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Salicylate-2 = Cu(Salicylate) - log_k 11.3 - delta_h -17.9912 kJ - -gamma 0 0 - # Id: 2319951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2 - log_k 19.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319953 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Salicylate-2 = Ni(Salicylate) - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2 - log_k 12.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Co+2 + Salicylate-2 = Co(Salicylate) - log_k 7.4289 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009951 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Co+2 + 2Salicylate-2 = Co(Salicylate)2-2 - log_k 11.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+2 + Salicylate-2 = Fe(Salicylate) - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2 - log_k 11.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Salicylate-2 = Fe(Salicylate)+ - log_k 17.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + 2Salicylate-2 = Fe(Salicylate)2- - log_k 29.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Salicylate-2 = Mn(Salicylate) - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2 - log_k 10.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Be+2 + Salicylate-2 = Be(Salicylate) - log_k 13.3889 - delta_h -31.7732 kJ - -gamma 0 0 - # Id: 1109951 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Be+2 + 2Salicylate-2 = Be(Salicylate)2-2 - log_k 23.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Mg+2 + Salicylate-2 = Mg(Salicylate) - log_k 5.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ca+2 + Salicylate-2 = Ca(Salicylate) - log_k 4.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ - log_k 14.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ - log_k 13.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Glutamate-2 = H(Glutamate)- - log_k 9.96 - delta_h -41.0032 kJ - -gamma 0 0 - # Id: 3309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Glutamate-2 = H2(Glutamate) - log_k 14.26 - delta_h -43.5136 kJ - -gamma 0 0 - # Id: 3309962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Glutamate-2 = H3(Glutamate)+ - log_k 16.42 - delta_h -46.8608 kJ - -gamma 0 0 - # Id: 3309963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Glutamate-2 = Pb(Glutamate) - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2 - log_k 8.61 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ - log_k 14.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 - log_k 13.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Glutamate-2 = Zn(Glutamate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2 - log_k 9.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4 - log_k 9.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Glutamate-2 = Cd(Glutamate) - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2 - log_k 7.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O - log_k 19.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+2 + Glutamate-2 = Cu(Glutamate) - log_k 9.17 - delta_h -20.92 kJ - -gamma 0 0 - # Id: 2319961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2 - log_k 15.78 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 2319962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ - log_k 13.3 - delta_h -28.0328 kJ - -gamma 0 0 - # Id: 2319963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Glutamate-2 = Ag(Glutamate)- - log_k 4.22 - delta_h 0 kJ - -gamma 0 0 - # Id: 209961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3 - log_k 7.36 - delta_h 0 kJ - -gamma 0 0 - # Id: 209962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Ag+ + Glutamate-2 = Ag2(Glutamate) - log_k 3.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 209963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Glutamate-2 = Ni(Glutamate) - log_k 6.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2 - log_k 10.7 - delta_h -30.9616 kJ - -gamma 0 0 - # Id: 5409962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Glutamate-2 = Co(Glutamate) - log_k 5.4178 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Co+2 + 2Glutamate-2 = Co(Glutamate)2-2 - log_k 8.7178 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009962 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Mn+2 + Glutamate-2 = Mn(Glutamate) - log_k 4.95 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2 - log_k 8.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O - log_k 22.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O - log_k 30.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O - log_k 25.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mg+2 + Glutamate-2 = Mg(Glutamate) - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Glutamate-2 = Ca(Glutamate) - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ - log_k 11.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Glutamate-2 = Sr(Glutamate) - log_k 2.2278 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Glutamate-2 = Ba(Glutamate) - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Phthalate-2 = H(Phthalate)- - log_k 5.408 - delta_h 2.1757 kJ - -gamma 0 0 - # Id: 3309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Phthalate-2 = H2(Phthalate) - log_k 8.358 - delta_h 4.8534 kJ - -gamma 0 0 - # Id: 3309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Phthalate-2 = Pb(Phthalate) - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2 - log_k 4.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ - log_k 6.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Phthalate-2 = Al(Phthalate)+ - log_k 4.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Phthalate-2 = Al(Phthalate)2- - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Phthalate-2 = Zn(Phthalate) - log_k 2.91 - delta_h 13.3888 kJ - -gamma 0 0 - # Id: 9509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Phthalate-2 = Cd(Phthalate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Phthalate-2 = Cu(Phthalate) - log_k 4.02 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 2319971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ - log_k 7.1 - delta_h 3.8493 kJ - -gamma 0 0 - # Id: 2319970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2 - log_k 5.3 - delta_h 15.8992 kJ - -gamma 0 0 - # Id: 2319972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Phthalate-2 = Ni(Phthalate) - log_k 2.95 - delta_h 7.5312 kJ - -gamma 0 0 - # Id: 5409971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Phthalate-2 = Co(Phthalate) - log_k 2.83 - delta_h 7.9 kJ - -gamma 0 0 - # Id: 2009971 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ - log_k 7.227 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Mn+2 + Phthalate-2 = Mn(Phthalate) - log_k 2.74 - delta_h 10.0416 kJ - -gamma 0 0 - # Id: 4709971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O - log_k 16.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119972 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O - log_k 23.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119973 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Be+2 + Phthalate-2 = Be(Phthalate) - log_k 4.8278 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109971 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Be+2 + 2Phthalate-2 = Be(Phthalate)2-2 - log_k 6.5478 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Mg+2 + Phthalate-2 = Mg(Phthalate) - log_k 2.49 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ca+2 + Phthalate-2 = Ca(Phthalate) - log_k 2.45 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Phthalate-2 = Ba(Phthalate) - log_k 2.33 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Na+ + Phthalate-2 = Na(Phthalate)- - log_k 0.8 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 5009970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -K+ + Phthalate-2 = K(Phthalate)- - log_k 0.7 - delta_h 3.7656 kJ - -gamma 0 0 - # Id: 4109971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -PHASES -Sulfur - S + H+ + 2e- = HS- - log_k -2.1449 - delta_h -16.3 kJ -Semetal(hex - Se + H+ + 2e- = HSe- - log_k -7.7084 - delta_h 15.9 kJ -Semetal(am) - Se + H+ + 2e- = HSe- - log_k -7.1099 - delta_h 10.8784 kJ -Sbmetal - Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- - log_k -11.6889 - delta_h 83.89 kJ -Snmetal(wht) - Sn + 2H2O = Sn(OH)2 + 2H+ + 2e- - log_k -2.3266 - delta_h -0 kJ -Pbmetal - Pb = Pb+2 + 2e- - log_k 4.2462 - delta_h 0.92 kJ -Tlmetal - Tl = Tl+ + e- - log_k 5.6762 - delta_h 5.36 kJ -Znmetal - Zn = Zn+2 + 2e- - log_k 25.7886 - delta_h -153.39 kJ -Cdmetal(alpha) - Cd = Cd+2 + 2e- - log_k 13.5147 - delta_h -75.33 kJ -Cdmetal(gamma) - Cd = Cd+2 + 2e- - log_k 13.618 - delta_h -75.92 kJ -Hgmetal(l) - Hg = 0.5Hg2+2 + e- - log_k -13.4517 - delta_h 83.435 kJ -Cumetal - Cu = Cu+ + e- - log_k -8.756 - delta_h 71.67 kJ -Agmetal - Ag = Ag+ + e- - log_k -13.5065 - delta_h 105.79 kJ -Crmetal - Cr = Cr+2 + 2e- - log_k 30.4831 - delta_h -172 kJ -Vmetal - V = V+3 + 3e- - log_k 44.0253 - delta_h -259 kJ -Stibnite - Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS- - log_k -50.46 - delta_h 293.78 kJ -Orpiment - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -61.0663 - delta_h 350.68 kJ -Realgar - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- - log_k -19.747 - delta_h 127.8 kJ -SnS - SnS + 2H2O = Sn(OH)2 + H+ + HS- - log_k -19.114 - delta_h -0 kJ -SnS2 - SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS- - log_k -57.4538 - delta_h -0 kJ -Galena - PbS + H+ = Pb+2 + HS- - log_k -13.97 - delta_h 80 kJ -Tl2S - Tl2S + H+ = 2Tl+ + HS- - log_k -7.19 - delta_h 91.52 kJ -ZnS(am) - ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 15.3553 kJ -Sphalerite - ZnS + H+ = Zn+2 + HS- - log_k -11.45 - delta_h 30 kJ -Wurtzite - ZnS + H+ = Zn+2 + HS- - log_k -8.95 - delta_h 21.171 kJ -Greenockite - CdS + H+ = Cd+2 + HS- - log_k -14.36 - delta_h 55 kJ -Hg2S - Hg2S + H+ = Hg2+2 + HS- - log_k -11.6765 - delta_h 69.7473 kJ -Cinnabar - HgS + 2H2O = Hg(OH)2 + H+ + HS- - log_k -45.694 - delta_h 253.76 kJ -Metacinnabar - HgS + 2H2O = Hg(OH)2 + H+ + HS- - log_k -45.094 - delta_h 253.72 kJ -Chalcocite - Cu2S + H+ = 2Cu+ + HS- - log_k -34.92 - delta_h 168 kJ -Djurleite - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.92 - delta_h 200.334 kJ -Anilite - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 - delta_h 182.15 kJ -BlaubleiII - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 - delta_h -0 kJ -BlaubleiI - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 - delta_h -0 kJ -Covellite - CuS + H+ = Cu+2 + HS- - log_k -22.3 - delta_h 97 kJ -Chalcopyrite - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.27 - delta_h 148.448 kJ -Acanthite - Ag2S + H+ = 2Ag+ + HS- - log_k -36.22 - delta_h 227 kJ -NiS(alpha) - NiS + H+ = Ni+2 + HS- - log_k -5.6 - delta_h -0 kJ -NiS(beta) - NiS + H+ = Ni+2 + HS- - log_k -11.1 - delta_h -0 kJ -NiS(gamma) - NiS + H+ = Ni+2 + HS- - log_k -12.8 - delta_h -0 kJ -CoS(alpha) - CoS + H+ = Co+2 + HS- - log_k -7.44 - delta_h -0 kJ -CoS(beta) - CoS + H+ = Co+2 + HS- - log_k -11.07 - delta_h -0 kJ -FeS(ppt) - FeS + H+ = Fe+2 + HS- - log_k -2.95 - delta_h -11 kJ -Greigite - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 - delta_h -0 kJ -Mackinawite - FeS + H+ = Fe+2 + HS- - log_k -3.6 - delta_h -0 kJ -Pyrite - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.5082 - delta_h 49.844 kJ -MnS(grn) - MnS + H+ = Mn+2 + HS- - log_k 0.17 - delta_h -32 kJ -MnS(pnk) - MnS + H+ = Mn+2 + HS- - log_k 3.34 - delta_h -0 kJ -MoS2 - MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e- - log_k -70.2596 - delta_h 389.02 kJ -BeS - BeS + H+ = Be+2 + HS- - log_k 19.38 - delta_h -0 kJ -BaS - BaS + H+ = Ba+2 + HS- - log_k 16.18 - delta_h -0 kJ -Hg2(Cyanide)2 - Hg2(Cyanide)2 = Hg2+2 + 2Cyanide- - log_k -39.3 - delta_h -0 kJ -CuCyanide - CuCyanide = Cu+ + Cyanide- - log_k -19.5 - delta_h -19 kJ -AgCyanide - AgCyanide = Ag+ + Cyanide- - log_k -15.74 - delta_h 110.395 kJ -Ag2(Cyanide)2 - Ag2(Cyanide)2 = 2Ag+ + 2Cyanide- - log_k -11.3289 - delta_h -0 kJ -NaCyanide(cubic) - NaCyanide = Cyanide- + Na+ - log_k 1.6012 - delta_h 0.969 kJ -KCyanide(cubic) - KCyanide = Cyanide- + K+ - log_k 1.4188 - delta_h 11.93 kJ -Pb2Fe(Cyanide)6 - Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide- - log_k -53.42 - delta_h -0 kJ -Zn2Fe(Cyanide)6 - Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide- - log_k -51.08 - delta_h -0 kJ -Cd2Fe(Cyanide)6 - Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide- - log_k -52.78 - delta_h -0 kJ -Ag4Fe(Cyanide)6 - Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide- - log_k -79.47 - delta_h -0 kJ -Ag3Fe(Cyanide)6 - Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide- - log_k -72.7867 - delta_h -0 kJ -Mn3(Fe(Cyanide)6)2 - Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide- - log_k -105.4 - delta_h -0 kJ -Sb2Se3 - Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ - log_k -67.7571 - delta_h 343.046 kJ -SnSe - SnSe + 2H2O = Sn(OH)2 + H+ + HSe- - log_k -30.494 - delta_h -0 kJ -SnSe2 - SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe- - log_k -65.1189 - delta_h -0 kJ -Clausthalite - PbSe + H+ = Pb+2 + HSe- - log_k -27.1 - delta_h 119.72 kJ -Tl2Se - Tl2Se + H+ = 2Tl+ + HSe- - log_k -18.1 - delta_h 85.62 kJ -ZnSe - ZnSe + H+ = Zn+2 + HSe- - log_k -14.4 - delta_h 25.51 kJ -CdSe - CdSe + H+ = Cd+2 + HSe- - log_k -20.2 - delta_h 75.9814 kJ -HgSe - HgSe + 2H2O = Hg(OH)2 + H+ + HSe- - log_k -55.694 - delta_h -0 kJ -Cu2Se(alpha) - Cu2Se + H+ = 2Cu+ + HSe- - log_k -45.8 - delta_h 214.263 kJ -Cu3Se2 - Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 - log_k -63.4911 - delta_h 340.327 kJ -CuSe - CuSe + H+ = Cu+2 + HSe- - log_k -33.1 - delta_h 121.127 kJ -CuSe2 - CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 - log_k -33.3655 - delta_h 140.582 kJ -Ag2Se - Ag2Se + H+ = 2Ag+ + HSe- - log_k -48.7 - delta_h 265.48 kJ -NiSe - NiSe + H+ = Ni+2 + HSe- - log_k -17.7 - delta_h -0 kJ -CoSe - CoSe + H+ = Co+2 + HSe- - log_k -16.2 - delta_h -0 kJ -FeSe - FeSe + H+ = Fe+2 + HSe- - log_k -11 - delta_h 2.092 kJ -Ferroselite - FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 - log_k -18.5959 - delta_h 47.2792 kJ -MnSe - MnSe + H+ = Mn+2 + HSe- - log_k 3.5 - delta_h -98.15 kJ -AlSb - AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ - log_k 65.6241 - delta_h -0 kJ -ZnSb - ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ - log_k 11.0138 - delta_h -54.8773 kJ -CdSb - CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 - log_k -0.3501 - delta_h 22.36 kJ -Cu2Sb:3H2O - Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 - log_k -34.8827 - delta_h 233.237 kJ -Cu3Sb - Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ - log_k -42.5937 - delta_h 308.131 kJ -#Ag4Sb -# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ -# log_k -56.1818 -# delta_h -0 kJ -Breithauptite - NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 - log_k -18.5225 - delta_h 96.0019 kJ -MnSb - MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ - log_k -2.9099 - delta_h 21.1083 kJ -Mn2Sb - Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ - log_k 61.0796 - delta_h -0 kJ -USb2 - USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ - log_k 29.5771 - delta_h -103.56 kJ -U3Sb4 - U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ - log_k 152.383 - delta_h -986.04 kJ -Mg2Sb3 - Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- - log_k 74.6838 - delta_h -0 kJ -Ca3Sb2 - Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- - log_k 142.974 - delta_h -732.744 kJ -NaSb - NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- - log_k 23.1658 - delta_h -93.45 kJ -Na3Sb - Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- - log_k 94.4517 - delta_h -432.13 kJ -SeO2 - SeO2 + H2O = HSeO3- + H+ - log_k 0.1246 - delta_h 1.4016 kJ -SeO3 - SeO3 + H2O = SeO4-2 + 2H+ - log_k 21.044 - delta_h -146.377 kJ -Sb2O5 - Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ - log_k -9.6674 - delta_h -0 kJ -SbO2 - SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ - log_k -27.8241 - delta_h -0 kJ -Sb2O4 - Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 - log_k 3.4021 - delta_h -68.04 kJ -Sb4O6(cubic) - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -18.2612 - delta_h 61.1801 kJ -Sb4O6(orth) - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -17.9012 - delta_h 37.6801 kJ -Sb(OH)3 - Sb(OH)3 = Sb(OH)3 - log_k -7.1099 - delta_h 30.1248 kJ -Senarmontite - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -12.3654 - delta_h 30.6478 kJ -Valentinite - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -8.4806 - delta_h 19.0163 kJ -Chalcedony - SiO2 + 2H2O = H4SiO4 - log_k -3.55 - delta_h 19.7 kJ -Cristobalite - SiO2 + 2H2O = H4SiO4 - log_k -3.35 - delta_h 20.006 kJ -Quartz - SiO2 + 2H2O = H4SiO4 - log_k -4 - delta_h 22.36 kJ -SiO2(am-gel) - SiO2 + 2H2O = H4SiO4 - log_k -2.71 - delta_h 14 kJ -SiO2(am-ppt) - SiO2 + 2H2O = H4SiO4 - log_k -2.74 - delta_h 15.15 kJ -SnO - SnO + H2O = Sn(OH)2 - log_k -4.9141 - delta_h -0 kJ -SnO2 - SnO2 + 4H2O = Sn(OH)6-2 + 2H+ - log_k -28.9749 - delta_h -0 kJ -Sn(OH)2 - Sn(OH)2 = Sn(OH)2 - log_k -5.4309 - delta_h -0 kJ -Sn(OH)4 - Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+ - log_k -22.2808 - delta_h -0 kJ -H2Sn(OH)6 - H2Sn(OH)6 = Sn(OH)6-2 + 2H+ - log_k -23.5281 - delta_h -0 kJ -Massicot - PbO + 2H+ = Pb+2 + H2O - log_k 12.894 - delta_h -66.848 kJ -Litharge - PbO + 2H+ = Pb+2 + H2O - log_k 12.694 - delta_h -65.501 kJ -PbO:0.3H2O - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.98 - delta_h -0 kJ -Plattnerite - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.6001 - delta_h -296.27 kJ -Pb(OH)2 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 - delta_h -58.5342 kJ -Pb2O(OH)2 - Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.188 - delta_h -0 kJ -Al(OH)3(am) - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.8 - delta_h -111 kJ -Boehmite - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.578 - delta_h -117.696 kJ -Diaspore - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.873 - delta_h -103.052 kJ -Gibbsite - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.291 - delta_h -95.3952 kJ -Tl2O - Tl2O + 2H+ = 2Tl+ + H2O - log_k 27.0915 - delta_h -96.41 kJ -TlOH - TlOH + H+ = Tl+ + H2O - log_k 12.9186 - delta_h -41.57 kJ -Avicennite - Tl2O3 + 3H2O = 2Tl(OH)3 - log_k -13 - delta_h -0 kJ -Tl(OH)3 - Tl(OH)3 = Tl(OH)3 - log_k -5.441 - delta_h -0 kJ -Zn(OH)2(am) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.474 - delta_h -80.62 kJ -Zn(OH)2 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 - delta_h -0 kJ -Zn(OH)2(beta) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.754 - delta_h -83.14 kJ -Zn(OH)2(gamma) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.734 - delta_h -0 kJ -Zn(OH)2(epsilon) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.534 - delta_h -81.8 kJ -ZnO(active) - ZnO + 2H+ = Zn+2 + H2O - log_k 11.1884 - delta_h -88.76 kJ -Zincite - ZnO + 2H+ = Zn+2 + H2O - log_k 11.334 - delta_h -89.62 kJ -Cd(OH)2(am) - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.73 - delta_h -86.9017 kJ -Cd(OH)2 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.644 - delta_h -94.62 kJ -Monteponite - CdO + 2H+ = Cd+2 + H2O - log_k 15.1034 - delta_h -103.4 kJ -Hg2(OH)2 - Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O - log_k 5.2603 - delta_h -0 kJ -Montroydite - HgO + H2O = Hg(OH)2 - log_k -3.64 - delta_h -38.9 kJ -Hg(OH)2 - Hg(OH)2 = Hg(OH)2 - log_k -3.4963 - delta_h -0 kJ -Cuprite - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.406 - delta_h -124.02 kJ -Cu(OH)2 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.674 - delta_h -56.42 kJ -Tenorite - CuO + 2H+ = Cu+2 + H2O - log_k 7.644 - delta_h -64.867 kJ -Ag2O - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.574 - delta_h -45.62 kJ -Ni(OH)2 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 12.794 - delta_h -95.96 kJ -Bunsenite - NiO + 2H+ = Ni+2 + H2O - log_k 12.4456 - delta_h -100.13 kJ -CoO - CoO + 2H+ = Co+2 + H2O - log_k 13.5864 - delta_h -106.295 kJ -Co(OH)2 - Co(OH)2 + 2H+ = Co+2 + 2H2O - log_k 13.094 - delta_h -0 kJ -Co(OH)3 - Co(OH)3 + 3H+ = Co+3 + 3H2O - log_k -2.309 - delta_h -92.43 kJ -#Wustite-0.11 -# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O -# log_k 11.6879 -# delta_h -103.938 kJ -Fe(OH)2 - Fe(OH)2 + 2H+ = Fe+2 + 2H2O - log_k 13.564 - delta_h -0 kJ -Ferrihydrite - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 3.191 - delta_h -73.374 kJ -Fe3(OH)8 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 - delta_h -0 kJ -Goethite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 0.491 - delta_h -60.5843 kJ -Pyrolusite - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 41.38 - delta_h -272 kJ -Birnessite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 18.091 - delta_h -0 kJ -Nsutite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 17.504 - delta_h -0 kJ -Pyrochroite - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.194 - delta_h -97.0099 kJ -Manganite - MnOOH + 3H+ + e- = Mn+2 + 2H2O - log_k 25.34 - delta_h -0 kJ -Cr(OH)2 - Cr(OH)2 + 2H+ = Cr+2 + 2H2O - log_k 10.8189 - delta_h -35.6058 kJ -Cr(OH)3(am) - Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k -0.75 - delta_h -0 kJ -Cr(OH)3 - Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k 1.3355 - delta_h -29.7692 kJ -CrO3 - CrO3 + H2O = CrO4-2 + 2H+ - log_k -3.2105 - delta_h -5.2091 kJ -MoO3 - MoO3 + H2O = MoO4-2 + 2H+ - log_k -8 - delta_h -0 kJ -VO - VO + 2H+ = V+3 + H2O + e- - log_k 14.7563 - delta_h -113.041 kJ -V(OH)3 - V(OH)3 + 3H+ = V+3 + 3H2O - log_k 7.591 - delta_h -0 kJ -VO(OH)2 - VO(OH)2 + 2H+ = VO+2 + 2H2O - log_k 5.1506 - delta_h -0 kJ -Uraninite - UO2 + 4H+ = U+4 + 2H2O - log_k -4.6693 - delta_h -77.86 kJ -UO2(am) - UO2 + 4H+ = U+4 + 2H2O - log_k 0.934 - delta_h -109.746 kJ -UO3 - UO3 + 2H+ = UO2+2 + H2O - log_k 7.7 - delta_h -81.0299 kJ -Gummite - UO3 + 2H+ = UO2+2 + H2O - log_k 7.6718 - delta_h -81.0299 kJ -UO2(OH)2(beta) - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.6116 - delta_h -56.7599 kJ -Schoepite - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.994 - delta_h -49.79 kJ -Be(OH)2(am) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 7.194 - delta_h -0 kJ -Be(OH)2(alpha) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 6.894 - delta_h -0 kJ -Be(OH)2(beta) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 6.494 - delta_h -0 kJ -Brucite - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.844 - delta_h -113.996 kJ -Periclase - MgO + 2H+ = Mg+2 + H2O - log_k 21.5841 - delta_h -151.23 kJ -Mg(OH)2(active) - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 18.794 - delta_h -0 kJ -Lime - CaO + 2H+ = Ca+2 + H2O - log_k 32.6993 - delta_h -193.91 kJ -Portlandite - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.804 - delta_h -128.62 kJ -Ba(OH)2:8H2O - Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O - log_k 24.394 - delta_h -54.32 kJ -Cu(SbO3)2 - Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 - log_k 45.2105 - delta_h -0 kJ -Arsenolite - As2O3 + 3H2O = 2H3AsO3 - log_k -1.38 - delta_h 59.9567 kJ -Claudetite - As2O3 + 3H2O = 2H3AsO3 - log_k -1.5325 - delta_h 55.6054 kJ -As2O5 - As2O5 + 3H2O = 2H3AsO4 - log_k 6.7061 - delta_h -22.64 kJ -Pb2O3 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.04 - delta_h -0 kJ -Minium - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.5219 - delta_h -421.874 kJ -Al2O3 - Al2O3 + 6H+ = 2Al+3 + 3H2O - log_k 19.6524 - delta_h -258.59 kJ -Co3O4 - Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O - log_k -10.4956 - delta_h -107.5 kJ -CoFe2O4 - CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O - log_k -3.5281 - delta_h -158.82 kJ -Magnetite - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.4028 - delta_h -208.526 kJ -Hercynite - FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O - log_k 22.893 - delta_h -313.92 kJ -Hematite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -1.418 - delta_h -128.987 kJ -Maghemite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 - delta_h -0 kJ -Lepidocrocite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 1.371 - delta_h -0 kJ -Hausmannite - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.03 - delta_h -421 kJ -Bixbyite - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.6445 - delta_h -124.49 kJ -Cr2O3 - Cr2O3 + H2O + 2H+ = 2Cr(OH)2+ - log_k -2.3576 - delta_h -50.731 kJ -#V2O3 -# V2O3 + 3H+ = V+3 + 1.5H2O -# log_k 4.9 -# delta_h -82.5085 kJ -V3O5 - V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- - log_k 1.8361 - delta_h -98.46 kJ -#V2O4 -# V2O4 + 2H+ = VO+2 + H2O -# log_k 4.27 -# delta_h -58.8689 kJ -V4O7 - V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- - log_k 7.1865 - delta_h -163.89 kJ -V6O13 - V6O13 + 2H+ = 6VO2+ + H2O + 4e- - log_k -60.86 - delta_h 271.5 kJ -V2O5 - V2O5 + 2H+ = 2VO2+ + H2O - log_k -1.36 - delta_h 34 kJ -U4O9 - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.0198 - delta_h -426.87 kJ -U3O8 - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 21.0834 - delta_h -485.44 kJ -Spinel - MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O - log_k 36.8476 - delta_h -388.012 kJ -Magnesioferrite - Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O - log_k 16.8597 - delta_h -278.92 kJ -Natron - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 - delta_h 65.8771 kJ -Cuprousferrite - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.9171 - delta_h -15.89 kJ -Cupricferrite - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.9882 - delta_h -210.21 kJ -FeCr2O4 - FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 - log_k 7.2003 - delta_h -140.4 kJ -MgCr2O4 - MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 - log_k 16.2007 - delta_h -179.4 kJ -SbF3 - SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- - log_k -10.2251 - delta_h -6.7279 kJ -PbF2 - PbF2 = Pb+2 + 2F- - log_k -7.44 - delta_h 20 kJ -ZnF2 - ZnF2 = Zn+2 + 2F- - log_k -0.5343 - delta_h -59.69 kJ -CdF2 - CdF2 = Cd+2 + 2F- - log_k -1.2124 - delta_h -46.22 kJ -Hg2F2 - Hg2F2 = Hg2+2 + 2F- - log_k -10.3623 - delta_h -18.486 kJ -CuF - CuF = Cu+ + F- - log_k -4.9056 - delta_h 16.648 kJ -CuF2 - CuF2 = Cu+2 + 2F- - log_k 1.115 - delta_h -66.901 kJ -CuF2:2H2O - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.55 - delta_h -15.2716 kJ -AgF:4H2O - AgF:4H2O = Ag+ + F- + 4H2O - log_k 1.0491 - delta_h 15.4202 kJ -CoF2 - CoF2 = Co+2 + 2F- - log_k -1.5969 - delta_h -57.368 kJ -CoF3 - CoF3 = Co+3 + 3F- - log_k -1.4581 - delta_h -123.692 kJ -CrF3 - CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ - log_k -11.3367 - delta_h -23.3901 kJ -VF4 - VF4 + H2O = VO+2 + 4F- + 2H+ - log_k 14.93 - delta_h -199.117 kJ -UF4 - UF4 = U+4 + 4F- - log_k -29.5371 - delta_h -79.0776 kJ -UF4:2.5H2O - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -32.7179 - delta_h 24.325 kJ -MgF2 - MgF2 = Mg+2 + 2F- - log_k -8.13 - delta_h -8 kJ -Fluorite - CaF2 = Ca+2 + 2F- - log_k -10.5 - delta_h 8 kJ -SrF2 - SrF2 = Sr+2 + 2F- - log_k -8.58 - delta_h 4 kJ -BaF2 - BaF2 = Ba+2 + 2F- - log_k -5.82 - delta_h 4 kJ -Cryolite - Na3AlF6 = 3Na+ + Al+3 + 6F- - log_k -33.84 - delta_h 38 kJ -SbCl3 - SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ - log_k 0.5719 - delta_h -35.18 kJ -SnCl2 - SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl- - log_k -9.2752 - delta_h -0 kJ -Cotunnite - PbCl2 = Pb+2 + 2Cl- - log_k -4.78 - delta_h 26.166 kJ -Matlockite - PbClF = Pb+2 + Cl- + F- - log_k -8.9733 - delta_h 33.19 kJ -Phosgenite - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.81 - delta_h -0 kJ -Laurionite - PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 - delta_h -0 kJ -Pb2(OH)3Cl - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 - delta_h -0 kJ -TlCl - TlCl = Tl+ + Cl- - log_k -3.74 - delta_h 41 kJ -ZnCl2 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.05 - delta_h -72.5 kJ -Zn2(OH)3Cl - Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- - log_k 15.191 - delta_h -0 kJ -Zn5(OH)8Cl2 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 - delta_h -0 kJ -CdCl2 - CdCl2 = Cd+2 + 2Cl- - log_k -0.6588 - delta_h -18.58 kJ -CdCl2:1H2O - CdCl2:1H2O = Cd+2 + 2Cl- + H2O - log_k -1.6932 - delta_h -7.47 kJ -CdCl2:2.5H2O - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.913 - delta_h 7.2849 kJ -CdOHCl - CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.5373 - delta_h -30.93 kJ -Calomel - Hg2Cl2 = Hg2+2 + 2Cl- - log_k -17.91 - delta_h 92 kJ -HgCl2 - HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ - log_k -21.2621 - delta_h 107.82 kJ -Nantokite - CuCl = Cu+ + Cl- - log_k -6.73 - delta_h 42.662 kJ -Melanothallite - CuCl2 = Cu+2 + 2Cl- - log_k 6.2572 - delta_h -63.407 kJ -Atacamite - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.391 - delta_h -93.43 kJ -Cerargyrite - AgCl = Ag+ + Cl- - log_k -9.75 - delta_h 65.2 kJ -CoCl2 - CoCl2 = Co+2 + 2Cl- - log_k 8.2672 - delta_h -79.815 kJ -CoCl2:6H2O - CoCl2:6H2O = Co+2 + 2Cl- + 6H2O - log_k 2.5365 - delta_h 8.0598 kJ -(Co(NH3)6)Cl3 - (Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl- - log_k 20.0317 - delta_h -33.1 kJ -(Co(NH3)5OH2)Cl3 - (Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O - log_k 11.7351 - delta_h -25.37 kJ -(Co(NH3)5Cl)Cl2 - (Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl- - log_k 4.5102 - delta_h -10.74 kJ -Fe(OH)2.7Cl.3 - Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- - log_k -3.04 - delta_h -0 kJ -MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.7151 - delta_h -10.83 kJ -CrCl2 - CrCl2 = Cr+2 + 2Cl- - log_k 14.0917 - delta_h -110.76 kJ -CrCl3 - CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ - log_k 15.1145 - delta_h -121.08 kJ -VCl2 - VCl2 = V+3 + 2Cl- + e- - log_k 18.8744 - delta_h -141.16 kJ -VCl3 - VCl3 = V+3 + 3Cl- - log_k 23.4326 - delta_h -179.54 kJ -VOCl - VOCl + 2H+ = V+3 + Cl- + H2O - log_k 11.1524 - delta_h -104.91 kJ -VOCl2 - VOCl2 = VO+2 + 2Cl- - log_k 12.7603 - delta_h -117.76 kJ -VO2Cl - VO2Cl = VO2+ + Cl- - log_k 2.8413 - delta_h -40.28 kJ -Halite - NaCl = Na+ + Cl- - log_k 1.6025 - delta_h 3.7 kJ -SbBr3 - SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ - log_k 0.9689 - delta_h -20.94 kJ -SnBr2 - SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br- - log_k -9.5443 - delta_h -0 kJ -SnBr4 - SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br- - log_k -28.8468 - delta_h -0 kJ -PbBr2 - PbBr2 = Pb+2 + 2Br- - log_k -5.3 - delta_h 35.499 kJ -PbBrF - PbBrF = Pb+2 + Br- + F- - log_k -8.49 - delta_h -0 kJ -TlBr - TlBr = Tl+ + Br- - log_k -5.44 - delta_h 54 kJ -ZnBr2:2H2O - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.2005 - delta_h -30.67 kJ -CdBr2:4H2O - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.425 - delta_h 30.5001 kJ -Hg2Br2 - Hg2Br2 = Hg2+2 + 2Br- - log_k -22.25 - delta_h 133 kJ -HgBr2 - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -25.2734 - delta_h 138.492 kJ -CuBr - CuBr = Cu+ + Br- - log_k -8.3 - delta_h 54.86 kJ -Cu2(OH)3Br - Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br- - log_k 7.9085 - delta_h -93.43 kJ -Bromyrite - AgBr = Ag+ + Br- - log_k -12.3 - delta_h 84.5 kJ -(Co(NH3)6)Br3 - (Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br- - log_k 18.3142 - delta_h -21.1899 kJ -(Co(NH3)5Cl)Br2 - (Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br- - log_k 5.0295 - delta_h -6.4 kJ -CrBr3 - CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ - log_k 19.9086 - delta_h -141.323 kJ -AsI3 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.2307 - delta_h 3.15 kJ -SbI3 - SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- - log_k -0.538 - delta_h 13.5896 kJ -PbI2 - PbI2 = Pb+2 + 2I- - log_k -8.1 - delta_h 62 kJ -TlI - TlI = Tl+ + I- - log_k -7.23 - delta_h 75 kJ -ZnI2 - ZnI2 = Zn+2 + 2I- - log_k 7.3055 - delta_h -58.92 kJ -CdI2 - CdI2 = Cd+2 + 2I- - log_k -3.5389 - delta_h 13.82 kJ -Hg2I2 - Hg2I2 = Hg2+2 + 2I- - log_k -28.34 - delta_h 163 kJ -Coccinite - HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I- - log_k -34.9525 - delta_h 210.72 kJ -HgI2:2NH3 - HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ - log_k -16.2293 - delta_h 132.18 kJ -HgI2:6NH3 - HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ - log_k 33.7335 - delta_h -90.3599 kJ -CuI - CuI = Cu+ + I- - log_k -12 - delta_h 82.69 kJ -Iodyrite - AgI = Ag+ + I- - log_k -16.08 - delta_h 110 kJ -(Co(NH3)6)I3 - (Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I- - log_k 16.5831 - delta_h -9.6999 kJ -(Co(NH3)5Cl)I2 - (Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I- - log_k 5.5981 - delta_h 0.66 kJ -CrI3 - CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ - log_k 20.4767 - delta_h -134.419 kJ -Cerrusite - PbCO3 = Pb+2 + CO3-2 - log_k -13.13 - delta_h 24.79 kJ -Pb2OCO3 - Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 - log_k -0.5578 - delta_h -40.8199 kJ -Pb3O2CO3 - Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.02 - delta_h -110.583 kJ -Hydrocerrusite - Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2 - log_k -18.7705 - delta_h -0 kJ -Pb10(OH)6O(CO3)6 - Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O - log_k -8.76 - delta_h -0 kJ -Tl2CO3 - Tl2CO3 = 2Tl+ + CO3-2 - log_k -3.8367 - delta_h 35.49 kJ -Smithsonite - ZnCO3 = Zn+2 + CO3-2 - log_k -10 - delta_h -15.84 kJ -ZnCO3:1H2O - ZnCO3:1H2O = Zn+2 + CO3-2 + H2O - log_k -10.26 - delta_h -0 kJ -Otavite - CdCO3 = Cd+2 + CO3-2 - log_k -12 - delta_h -0.55 kJ -Hg2CO3 - Hg2CO3 = Hg2+2 + CO3-2 - log_k -16.05 - delta_h 45.14 kJ -Hg3O2CO3 - Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2 - log_k -29.682 - delta_h -0 kJ -CuCO3 - CuCO3 = Cu+2 + CO3-2 - log_k -11.5 - delta_h -0 kJ -Malachite - Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 - log_k -5.306 - delta_h 76.38 kJ -Azurite - Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 - log_k -16.906 - delta_h -95.22 kJ -Ag2CO3 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.09 - delta_h 42.15 kJ -NiCO3 - NiCO3 = Ni+2 + CO3-2 - log_k -6.87 - delta_h -41.589 kJ -CoCO3 - CoCO3 = Co+2 + CO3-2 - log_k -9.98 - delta_h -12.7612 kJ -Siderite - FeCO3 = Fe+2 + CO3-2 - log_k -10.24 - delta_h -16 kJ -Rhodochrosite - MnCO3 = Mn+2 + CO3-2 - log_k -10.58 - delta_h -1.88 kJ -Rutherfordine - UO2CO3 = UO2+2 + CO3-2 - log_k -14.5 - delta_h -3.03 kJ -Artinite - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 - delta_h -120.257 kJ -Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.766 - delta_h -218.447 kJ -Magnesite - MgCO3 = Mg+2 + CO3-2 - log_k -7.46 - delta_h 20 kJ -Nesquehonite - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -4.67 - delta_h -24.2212 kJ -Aragonite - CaCO3 = Ca+2 + CO3-2 - log_k -8.3 - delta_h -12 kJ -Calcite - CaCO3 = Ca+2 + CO3-2 - log_k -8.48 - delta_h -8 kJ -Dolomite(ordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17.09 - delta_h -39.5 kJ -Dolomite(disordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -16.54 - delta_h -46.4 kJ -Huntite - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -107.78 kJ -Strontianite - SrCO3 = Sr+2 + CO3-2 - log_k -9.27 - delta_h -0 kJ -Witherite - BaCO3 = Ba+2 + CO3-2 - log_k -8.57 - delta_h 4 kJ -Thermonatrite - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.637 - delta_h -10.4799 kJ -TlNO3 - TlNO3 = Tl+ + NO3- - log_k -1.6127 - delta_h 42.44 kJ -Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.3153 - delta_h 24.5698 kJ -Cu2(OH)3NO3 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.251 - delta_h -72.5924 kJ -(Co(NH3)6)(NO3)3 - (Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3- - log_k 17.9343 - delta_h 1.59 kJ -(Co(NH3)5Cl)(NO3)2 - (Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3- - log_k 6.2887 - delta_h 6.4199 kJ -UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2NO3- - log_k 12.1476 - delta_h -83.3999 kJ -UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O - log_k 4.851 - delta_h -25.355 kJ -UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O - log_k 3.39 - delta_h -9.1599 kJ -UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O - log_k 2.0464 - delta_h 20.8201 kJ -Pb(BO2)2 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 6.5192 - delta_h -15.6119 kJ -Zn(BO2)2 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.29 - delta_h -0 kJ -Cd(BO2)2 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.84 - delta_h -0 kJ -Co(BO2)2 - Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3 - log_k 27.0703 - delta_h -0 kJ -SnSO4 - SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2 - log_k -56.9747 - delta_h -0 kJ -Sn(SO4)2 - Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2 - log_k -15.2123 - delta_h -0 kJ -Larnakite - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.4344 - delta_h -21.83 kJ -Pb3O2SO4 - Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.6864 - delta_h -79.14 kJ -Pb4O3SO4 - Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 21.8772 - delta_h -136.45 kJ -Anglesite - PbSO4 = Pb+2 + SO4-2 - log_k -7.79 - delta_h 12 kJ -Pb4(OH)6SO4 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 - delta_h -0 kJ -AlOHSO4 - AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.23 - delta_h -0 kJ -Al4(OH)10SO4 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 - delta_h -0 kJ -Tl2SO4 - Tl2SO4 = 2Tl+ + SO4-2 - log_k -3.7868 - delta_h 33.1799 kJ -Zn2(OH)2SO4 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 - delta_h -0 kJ -Zn4(OH)6SO4 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ -Zn3O(SO4)2 - Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 18.9135 - delta_h -258.08 kJ -Zincosite - ZnSO4 = Zn+2 + SO4-2 - log_k 3.9297 - delta_h -82.586 kJ -ZnSO4:1H2O - ZnSO4:1H2O = Zn+2 + SO4-2 + H2O - log_k -0.638 - delta_h -44.0699 kJ -Bianchite - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.6694 kJ -Goslarite - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -2.0112 - delta_h 14.21 kJ -Cd3(OH)4SO4 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.56 - delta_h -0 kJ -Cd3(OH)2(SO4)2 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.71 - delta_h -0 kJ -Cd4(OH)6SO4 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ -CdSO4 - CdSO4 = Cd+2 + SO4-2 - log_k -0.1722 - delta_h -51.98 kJ -CdSO4:1H2O - CdSO4:1H2O = Cd+2 + SO4-2 + H2O - log_k -1.7261 - delta_h -31.5399 kJ -CdSO4:2.67H2O - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 - delta_h -17.9912 kJ -Hg2SO4 - Hg2SO4 = Hg2+2 + SO4-2 - log_k -6.13 - delta_h 5.4 kJ -HgSO4 - HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ - log_k -9.4189 - delta_h 14.6858 kJ -Cu2SO4 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.95 - delta_h -19.079 kJ -Antlerite - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.788 - delta_h -0 kJ -Brochantite - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.222 - delta_h -202.86 kJ -Langite - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 17.4886 - delta_h -165.55 kJ -CuOCuSO4 - CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 10.3032 - delta_h -137.777 kJ -CuSO4 - CuSO4 = Cu+2 + SO4-2 - log_k 2.9395 - delta_h -73.04 kJ -Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.64 - delta_h 6.025 kJ -Ag2SO4 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.82 - delta_h 17 kJ -Ni4(OH)6SO4 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32 - delta_h -0 kJ -Retgersite - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.04 - delta_h 4.6024 kJ -Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.1449 - delta_h 12.1802 kJ -CoSO4 - CoSO4 = Co+2 + SO4-2 - log_k 2.8024 - delta_h -79.277 kJ -CoSO4:6H2O - CoSO4:6H2O = Co+2 + SO4-2 + 6H2O - log_k -2.4726 - delta_h 1.0801 kJ -Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.209 - delta_h 20.5 kJ -Fe2(SO4)3 - Fe2(SO4)3 = 2Fe+3 + 3SO4-2 - log_k -3.7343 - delta_h -242.028 kJ -H-Jarosite - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -12.1 - delta_h -230.748 kJ -Na-Jarosite - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -11.2 - delta_h -151.377 kJ -K-Jarosite - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -14.8 - delta_h -130.875 kJ -MnSO4 - MnSO4 = Mn+2 + SO4-2 - log_k 2.5831 - delta_h -64.8401 kJ -Mn2(SO4)3 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -163.427 kJ -VOSO4 - VOSO4 = VO+2 + SO4-2 - log_k 3.6097 - delta_h -86.7401 kJ -Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.1265 - delta_h 11.5601 kJ -Anhydrite - CaSO4 = Ca+2 + SO4-2 - log_k -4.36 - delta_h -7.2 kJ -Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O - log_k -4.61 - delta_h 1 kJ -Celestite - SrSO4 = Sr+2 + SO4-2 - log_k -6.62 - delta_h 2 kJ -Barite - BaSO4 = Ba+2 + SO4-2 - log_k -9.98 - delta_h 23 kJ -Mirabilite - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 - delta_h 79.4416 kJ -Thenardite - Na2SO4 = 2Na+ + SO4-2 - log_k 0.3217 - delta_h -9.121 kJ -K-Alum - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.17 - delta_h 30.2085 kJ -Alunite - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.4 - delta_h -210 kJ -(NH4)2CrO4 - (NH4)2CrO4 = CrO4-2 + 2NH4+ - log_k 0.4046 - delta_h 9.163 kJ -PbCrO4 - PbCrO4 = Pb+2 + CrO4-2 - log_k -12.6 - delta_h 44.18 kJ -Tl2CrO4 - Tl2CrO4 = 2Tl+ + CrO4-2 - log_k -12.01 - delta_h 74.27 kJ -Hg2CrO4 - Hg2CrO4 = Hg2+2 + CrO4-2 - log_k -8.7 - delta_h -0 kJ -CuCrO4 - CuCrO4 = Cu+2 + CrO4-2 - log_k -5.44 - delta_h -0 kJ -Ag2CrO4 - Ag2CrO4 = 2Ag+ + CrO4-2 - log_k -11.59 - delta_h 62 kJ -MgCrO4 - MgCrO4 = CrO4-2 + Mg+2 - log_k 5.3801 - delta_h -88.9518 kJ -CaCrO4 - CaCrO4 = Ca+2 + CrO4-2 - log_k -2.2657 - delta_h -26.945 kJ -SrCrO4 - SrCrO4 = Sr+2 + CrO4-2 - log_k -4.65 - delta_h -10.1253 kJ -BaCrO4 - BaCrO4 = Ba+2 + CrO4-2 - log_k -9.67 - delta_h 33 kJ -Li2CrO4 - Li2CrO4 = CrO4-2 + 2Li+ - log_k 4.8568 - delta_h -45.2792 kJ -Na2CrO4 - Na2CrO4 = CrO4-2 + 2Na+ - log_k 2.9302 - delta_h -19.6301 kJ -Na2Cr2O7 - Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ - log_k -9.8953 - delta_h 22.1961 kJ -K2CrO4 - K2CrO4 = CrO4-2 + 2K+ - log_k -0.5134 - delta_h 18.2699 kJ -K2Cr2O7 - K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ - log_k -17.2424 - delta_h 80.7499 kJ -Hg2SeO3 - Hg2SeO3 + H+ = Hg2+2 + HSeO3- - log_k -4.657 - delta_h -0 kJ -HgSeO3 - HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3- - log_k -12.43 - delta_h -0 kJ -Ag2SeO3 - Ag2SeO3 + H+ = 2Ag+ + HSeO3- - log_k -7.15 - delta_h 39.68 kJ -CuSeO3:2H2O - CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O - log_k 0.5116 - delta_h -36.861 kJ -NiSeO3:2H2O - NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O - log_k 2.8147 - delta_h -31.0034 kJ -CoSeO3 - CoSeO3 + H+ = Co+2 + HSeO3- - log_k 1.32 - delta_h -0 kJ -Fe2(SeO3)3:2H2O - Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O - log_k -20.6262 - delta_h -0 kJ -Fe2(OH)4SeO3 - Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O - log_k 1.5539 - delta_h -0 kJ -MnSeO3 - MnSeO3 + H+ = Mn+2 + HSeO3- - log_k 1.13 - delta_h -0 kJ -MnSeO3:2H2O - MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O - log_k 0.9822 - delta_h 8.4935 kJ -MgSeO3:6H2O - MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O - log_k 3.0554 - delta_h 5.23 kJ -CaSeO3:2H2O - CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O - log_k 2.8139 - delta_h -19.4556 kJ -SrSeO3 - SrSeO3 + H+ = Sr+2 + HSeO3- - log_k 2.3 - delta_h -0 kJ -BaSeO3 - BaSeO3 + H+ = Ba+2 + HSeO3- - log_k 1.83 - delta_h 11.98 kJ -Na2SeO3:5H2O - Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O - log_k 10.3 - delta_h -0 kJ -PbSeO4 - PbSeO4 = Pb+2 + SeO4-2 - log_k -6.84 - delta_h 15 kJ -Tl2SeO4 - Tl2SeO4 = 2Tl+ + SeO4-2 - log_k -4.1 - delta_h 43 kJ -ZnSeO4:6H2O - ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O - log_k -1.52 - delta_h -0 kJ -CdSeO4:2H2O - CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O - log_k -1.85 - delta_h -0 kJ -Ag2SeO4 - Ag2SeO4 = 2Ag+ + SeO4-2 - log_k -8.91 - delta_h -43.5 kJ -CuSeO4:5H2O - CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O - log_k -2.44 - delta_h -0 kJ -NiSeO4:6H2O - NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O - log_k -1.52 - delta_h -0 kJ -CoSeO4:6H2O - CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O - log_k -1.53 - delta_h -0 kJ -MnSeO4:5H2O - MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O - log_k -2.05 - delta_h -0 kJ -UO2SeO4:4H2O - UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O - log_k -2.25 - delta_h -0 kJ -MgSeO4:6H2O - MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O - log_k -1.2 - delta_h -0 kJ -CaSeO4:2H2O - CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O - log_k -3.02 - delta_h -8.3 kJ -SrSeO4 - SrSeO4 = Sr+2 + SeO4-2 - log_k -4.4 - delta_h 0.4 kJ -BaSeO4 - BaSeO4 = Ba+2 + SeO4-2 - log_k -7.46 - delta_h 22 kJ -BeSeO4:4H2O - BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O - log_k -2.94 - delta_h -0 kJ -Na2SeO4 - Na2SeO4 = 2Na+ + SeO4-2 - log_k 1.28 - delta_h -0 kJ -K2SeO4 - K2SeO4 = 2K+ + SeO4-2 - log_k -0.73 - delta_h -0 kJ -(NH4)2SeO4 - (NH4)2SeO4 = 2NH4+ + SeO4-2 - log_k 0.45 - delta_h -0 kJ -H2MoO4 - H2MoO4 = MoO4-2 + 2H+ - log_k -12.8765 - delta_h 49 kJ -PbMoO4 - PbMoO4 = Pb+2 + MoO4-2 - log_k -15.62 - delta_h 53.93 kJ -Al2(MoO4)3 - Al2(MoO4)3 = 3MoO4-2 + 2Al+3 - log_k 2.3675 - delta_h -260.8 kJ -Tl2MoO4 - Tl2MoO4 = MoO4-2 + 2Tl+ - log_k -7.9887 - delta_h -0 kJ -ZnMoO4 - ZnMoO4 = MoO4-2 + Zn+2 - log_k -10.1254 - delta_h -10.6901 kJ -CdMoO4 - CdMoO4 = MoO4-2 + Cd+2 - log_k -14.1497 - delta_h 19.48 kJ -CuMoO4 - CuMoO4 = MoO4-2 + Cu+2 - log_k -13.0762 - delta_h 12.2 kJ -Ag2MoO4 - Ag2MoO4 = 2Ag+ + MoO4-2 - log_k -11.55 - delta_h 52.7 kJ -NiMoO4 - NiMoO4 = MoO4-2 + Ni+2 - log_k -11.1421 - delta_h 1.3 kJ -CoMoO4 - CoMoO4 = MoO4-2 + Co+2 - log_k -7.7609 - delta_h -23.3999 kJ -FeMoO4 - FeMoO4 = MoO4-2 + Fe+2 - log_k -10.091 - delta_h -11.1 kJ -BeMoO4 - BeMoO4 = MoO4-2 + Be+2 - log_k -1.7817 - delta_h -56.4 kJ -MgMoO4 - MgMoO4 = Mg+2 + MoO4-2 - log_k -1.85 - delta_h -0 kJ -CaMoO4 - CaMoO4 = Ca+2 + MoO4-2 - log_k -7.95 - delta_h -2 kJ -BaMoO4 - BaMoO4 = MoO4-2 + Ba+2 - log_k -6.9603 - delta_h 10.96 kJ -Li2MoO4 - Li2MoO4 = MoO4-2 + 2Li+ - log_k 2.4416 - delta_h -33.9399 kJ -Na2MoO4 - Na2MoO4 = MoO4-2 + 2Na+ - log_k 1.4901 - delta_h -9.98 kJ -Na2MoO4:2H2O - Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O - log_k 1.224 - delta_h -0 kJ -Na2Mo2O7 - Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+ - log_k -16.5966 - delta_h 56.2502 kJ -K2MoO4 - K2MoO4 = MoO4-2 + 2K+ - log_k 3.2619 - delta_h -3.38 kJ -PbHPO4 - PbHPO4 = Pb+2 + H+ + PO4-3 - log_k -23.805 - delta_h -0 kJ -Pb3(PO4)2 - Pb3(PO4)2 = 3Pb+2 + 2PO4-3 - log_k -43.53 - delta_h -0 kJ -Pyromorphite - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.43 - delta_h -0 kJ -Hydroxylpyromorphite - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.79 - delta_h -0 kJ -Plumbgummite - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.79 - delta_h -0 kJ -Hinsdalite - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 - delta_h -0 kJ -Tsumebite - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.79 - delta_h -0 kJ -Zn3(PO4)2:4H2O - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -35.42 - delta_h -0 kJ -Cd3(PO4)2 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 - delta_h -0 kJ -Hg2HPO4 - Hg2HPO4 = Hg2+2 + H+ + PO4-3 - log_k -24.775 - delta_h -0 kJ -Cu3(PO4)2 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.85 - delta_h -0 kJ -Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.12 - delta_h -0 kJ -Ag3PO4 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.59 - delta_h -0 kJ -Ni3(PO4)2 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 - delta_h -0 kJ -CoHPO4 - CoHPO4 = Co+2 + PO4-3 + H+ - log_k -19.0607 - delta_h -0 kJ -Co3(PO4)2 - Co3(PO4)2 = 3Co+2 + 2PO4-3 - log_k -34.6877 - delta_h -0 kJ -Vivianite - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36 - delta_h -0 kJ -Strengite - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -9.3601 kJ -Mn3(PO4)2 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 8.8701 kJ -MnHPO4 - MnHPO4 = Mn+2 + PO4-3 + H+ - log_k -25.4 - delta_h -0 kJ -(VO)3(PO4)2 - (VO)3(PO4)2 = 3VO+2 + 2PO4-3 - log_k -25.1 - delta_h -0 kJ -Mg3(PO4)2 - Mg3(PO4)2 = 3Mg+2 + 2PO4-3 - log_k -23.28 - delta_h -0 kJ -MgHPO4:3H2O - MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O - log_k -18.175 - delta_h -0 kJ -FCO3Apatite - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 164.808 kJ -Hydroxylapatite - Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O - log_k -44.333 - delta_h -0 kJ -CaHPO4:2H2O - CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O - log_k -18.995 - delta_h 23 kJ -CaHPO4 - CaHPO4 = Ca+2 + H+ + PO4-3 - log_k -19.275 - delta_h 31 kJ -Ca3(PO4)2(beta) - Ca3(PO4)2 = 3Ca+2 + 2PO4-3 - log_k -28.92 - delta_h 54 kJ -Ca4H(PO4)3:3H2O - Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O - log_k -47.08 - delta_h -0 kJ -SrHPO4 - SrHPO4 = Sr+2 + H+ + PO4-3 - log_k -19.295 - delta_h -0 kJ -BaHPO4 - BaHPO4 = Ba+2 + H+ + PO4-3 - log_k -19.775 - delta_h -0 kJ -U(HPO4)2:4H2O - U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O - log_k -51.584 - delta_h 16.0666 kJ -(UO2)3(PO4)2 - (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 - log_k -49.4 - delta_h 397.062 kJ -UO2HPO4 - UO2HPO4 = UO2+2 + H+ + PO4-3 - log_k -24.225 - delta_h -0 kJ -Uramphite - (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 - log_k -51.749 - delta_h 40.5848 kJ -Przhevalskite - Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 - log_k -44.365 - delta_h -46.024 kJ -Torbernite - Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 - log_k -45.279 - delta_h -66.5256 kJ -Bassetite - Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 - log_k -44.485 - delta_h -83.2616 kJ -Saleeite - Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 - log_k -43.646 - delta_h -84.4331 kJ -Ningyoite - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -9.4977 kJ -H-Autunite - H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3 - log_k -47.931 - delta_h -15.0624 kJ -Autunite - Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 - log_k -43.927 - delta_h -59.9986 kJ -Sr-Autunite - Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 - log_k -44.457 - delta_h -54.6012 kJ -Na-Autunite - Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3 - log_k -47.409 - delta_h -1.9246 kJ -K-Autunite - K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3 - log_k -48.244 - delta_h 24.5182 kJ -Uranocircite - Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 - log_k -44.631 - delta_h -42.2584 kJ -Pb3(AsO4)2 - Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 - log_k 5.8 - delta_h -0 kJ -AlAsO4:2H2O - AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O - log_k 4.8 - delta_h -0 kJ -Zn3(AsO4)2:2.5H2O - Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O - log_k 13.65 - delta_h -0 kJ -Cu3(AsO4)2:2H2O - Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O - log_k 6.1 - delta_h -0 kJ -Ag3AsO3 - Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3 - log_k 2.1573 - delta_h -0 kJ -Ag3AsO4 - Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4 - log_k -2.7867 - delta_h -0 kJ -Ni3(AsO4)2:8H2O - Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O - log_k 15.7 - delta_h -0 kJ -Co3(AsO4)2 - Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4 - log_k 13.0341 - delta_h -0 kJ -FeAsO4:2H2O - FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O - log_k 0.4 - delta_h -0 kJ -Mn3(AsO4)2:8H2O - Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O - log_k 12.5 - delta_h -0 kJ -Ca3(AsO4)2:4H2O - Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O - log_k 22.3 - delta_h -0 kJ -Ba3(AsO4)2 - Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 - log_k -8.91 - delta_h 11.0458 kJ -#NH4VO3 -# NH4VO3 + 2H+ = 2VO2+ + H2O -# log_k 3.8 -# delta_h 30 kJ -Pb3(VO4)2 - Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O - log_k 6.14 - delta_h -72.6342 kJ -Pb2V2O7 - Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O - log_k -1.9 - delta_h -26.945 kJ -AgVO3 - AgVO3 + 2H+ = Ag+ + VO2+ + H2O - log_k 0.77 - delta_h -0 kJ -Ag2HVO4 - Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O - log_k 1.48 - delta_h -0 kJ -Ag3H2VO5 - Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O - log_k 5.18 - delta_h -0 kJ -Fe(VO3)2 - Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O - log_k -3.72 - delta_h -61.6722 kJ -Mn(VO3)2 - Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O - log_k 4.9 - delta_h -92.4664 kJ -Mg(VO3)2 - Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O - log_k 11.28 - delta_h -136.649 kJ -Mg2V2O7 - Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O - log_k 26.36 - delta_h -255.224 kJ -Carnotite - KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O - log_k 0.23 - delta_h -36.4008 kJ -Tyuyamunite - Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O - log_k 4.08 - delta_h -153.134 kJ -Ca(VO3)2 - Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O - log_k 5.66 - delta_h -84.7678 kJ -Ca3(VO4)2 - Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O - log_k 38.96 - delta_h -293.466 kJ -Ca2V2O7 - Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O - log_k 17.5 - delta_h -159.494 kJ -Ca3(VO4)2:4H2O - Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O - log_k 39.86 - delta_h -0 kJ -Ca2V2O7:2H2O - Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O - log_k 21.552 - delta_h -0 kJ -Ba3(VO4)2:4H2O - Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O - log_k 32.94 - delta_h -0 kJ -Ba2V2O7:2H2O - Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O - log_k 15.872 - delta_h -0 kJ -NaVO3 - NaVO3 + 2H+ = Na+ + VO2+ + H2O - log_k 3.8582 - delta_h -30.1799 kJ -Na3VO4 - Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O - log_k 36.6812 - delta_h -184.61 kJ -Na4V2O7 - Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O - log_k 37.4 - delta_h -201.083 kJ -Halloysite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 9.5749 - delta_h -181.43 kJ -Kaolinite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 7.435 - delta_h -148 kJ -Greenalite - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O - log_k 20.81 - delta_h -0 kJ -Chrysotile - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.2 - delta_h -196 kJ -Sepiolite - Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4 - log_k 15.76 - delta_h -114.089 kJ -Sepiolite(A) - Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 - log_k 18.78 - delta_h -0 kJ -PHASES -O2(g) - O2 + 4H+ + 4e- = 2H2O - log_k 83.0894 - delta_h -571.66 kJ -CH4(g) - CH4 + 3H2O = CO3-2 + 8e- + 10H+ - log_k -41.0452 - delta_h 257.133 kJ -CO2(g) - CO2 + H2O = 2H+ + CO3-2 - log_k -18.147 - delta_h 4.06 kJ -H2S(g) - H2S = H+ + HS- - log_k -8.01 - delta_h -0 kJ -H2Se(g) - H2Se = HSe- + H+ - log_k -4.96 - delta_h -15.3 kJ -Hg(g) - Hg = 0.5Hg2+2 + e- - log_k -7.8733 - delta_h 22.055 kJ -Hg2(g) - Hg2 = Hg2+2 + 2e- - log_k -14.9554 - delta_h 58.07 kJ -Hg(CH3)2(g) - Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ - log_k -73.7066 - delta_h 481.99 kJ -HgF(g) - HgF = 0.5Hg2+2 + F- - log_k 32.6756 - delta_h -254.844 kJ -HgF2(g) - HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ - log_k 12.5652 - delta_h -165.186 kJ -HgCl(g) - HgCl = 0.5Hg2+2 + Cl- - log_k 19.4966 - delta_h -162.095 kJ -HgBr(g) - HgBr = 0.5Hg2+2 + Br- - log_k 16.7566 - delta_h -142.157 kJ -HgBr2(g) - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -18.3881 - delta_h 54.494 kJ -HgI(g) - HgI = 0.5Hg2+2 + I- - log_k 11.3322 - delta_h -106.815 kJ -HgI2(g) - HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ - log_k -27.2259 - delta_h 114.429 kJ -# -# -SURFACE_MASTER_SPECIES - Goe_uni Goe_uniOH-0.5 # =FeO site on goethite - Goe_tri Goe_triO-0.5 # =Fe3O site on goethite - Hfocd_uni Hfocd_uniOH-0.5 # =FeO site on HFO - Hfocd_tri Hfocd_triO-0.5 # =Fe3O site on HFO -SURFACE_SPECIES -# -# Goethite -# - Goe_triO-0.5 = Goe_triO-0.5 - -cd_music 0 0 0 0 0 - log_k 0 - Goe_triO-0.5 + H+ = Goe_triOH+0.5 - -cd_music 1 0 0 0 0 - log_k 9.20 - Goe_uniOH-0.5 = Goe_uniOH-0.5 - -cd_music 0 0 0 0 0 - log_k 0 - Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5 - -cd_music 1 0 0 0 0 - log_k 9.20 -# Na+ - Goe_triO-0.5 + Na+ = Goe_triONa+0.5 - -cd_music 0 1 0 0 0 - log_k -0.60 - Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5 - -cd_music 0 1 0 0 0 - log_k -0.60 -# K+ - Goe_triO-0.5 + K+ = Goe_triOK+0.5 - -cd_music 0 1 0 0 0 - log_k -1.71 - Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5 - -cd_music 0 1 0 0 0 - log_k -1.71 -# Cl- - Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.76 - Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.76 -# NO3- - Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.52 - Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5 - log_k 8.52 - -cd_music 1 -1 0 0 0 -# Ca+2 - Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5 - log_k 3.00 - -cd_music 0.0 2.0 0 0 0 - Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 - log_k 3.00 - -cd_music 0.0 2.0 0 0 0 - Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 - log_k 3.65 - -cd_music 0.32 1.68 0 0 0 - Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+ - log_k -9.25 - -cd_music 0.32 0.68 0 0 0 -# Mg+2 - 2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+ - log_k 4.90 - -cd_music 0.71 1.29 0 0 0 - 2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+ - log_k -6.47 - -cd_music 0.71 0.29 0 0 0 -# CO3-2 - 2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O - log_k 22.33 - -cd_music 0.68 -0.68 0 0 0 -# PO4-3 - Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O - log_k 27.65 - -cd_music 0.28 -1.28 0 0 0 - 2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O - log_k 29.77 - -cd_music 0.46 -1.46 0 0 0 -# H3AsO3 - Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O - log_k 4.33 # Stachowicz et al 2006 - -cd_music 0.16 -0.16 0 0 0 - 2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH- + 2H2O - log_k 6.99 # Stachowicz et al 2006 - -cd_music 0.34 -0.34 0 0 0 -# AsO4-3 - Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O - log_k 25.88 - -cd_music 0.30 -1.30 0 0 0 - 2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O - log_k 29.41 - -cd_music 0.47 -1.47 0 0 0 - 2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O - log_k 33.72 - -cd_music 0.58 -0.58 0 0 0 -# H3BO3 - Goe_uniOH-0.5 + H3BO3 = Goe_uniOBH2O2-0.5 + H2O - log_k 1.99 - -cd_music 0.16 -0.16 0 0 0 - Goe_uniOH-0.5 + H3BO3 = Goe_uniOH3BO3-1.5 + H+ - log_k -8.31 - -cd_music 0.16 -0.16 0 0 0 -# CrO4-2 - Goe_uniOH-0.5 + H+ + CrO4-2 = Goe_uniOCrO3-1.5 + H2O - log_k 12.45 - -cd_music 0.5 -1.5 0 0 0 -# MoO4-2 - Goe_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Goe_uniOMo(OH)5-0.5 - log_k 18.25 - -cd_music 0.5 -0.5 0 0 0 # RH99 - Goe_uniOH-0.5 + H+ + MoO4-2 = Goe_uniOMoO3-1.5 + H2O - log_k 12.28 - -cd_music 0.5 -1.5 0 0 0 # RH99 -# SO4-2 - Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniSO4-1.5 + H2O - log_k 9.21 - -cd_music 0.65 -1.65 0 0 0 # RH99 - 2Goe_uniOH-0.5 + 2H+ +SO4-2 = Goe_uni2SO4- + 2H2O - log_k 19.01 - -cd_music 1.5 -0.5 0 0 0 - Goe_uniOH-0.5 + 2H+ + SO4-2 = Goe_uniSO4H-0.5 + H2O - log_k 3.97 - -cd_music 1.5 -0.5 0 0 0 # RH99 - 2Goe_uniOH-0.5 + 3H+ +SO4-2 = Goe_uni2SO4H + 2H2O - log_k 19.00 - -cd_music 1 0 0 0 0 -# Sb(OH)3 - Goe_uniOH-0.5 + Sb(OH)3 = Goe_uniOSb(OH)2-0.5 + H2O - log_k 15.55 - -cd_music 0.16 -0.16 0 0 0 - 2Goe_uniOH-0.5 + Sb(OH)3 = Goe_uni2O2Sb(OH)- + 2H2O - log_k 25.22 - -cd_music 0.34 -0.34 0 0 0 -# Sb(OH)6- - Goe_uniOH-0.5 + Sb(OH)6- = Goe_uniOSb(OH)5-1.5 + H2O - log_k 6.66 - -cd_music 0.84 -1.83 0 0 0 - 2Goe_uniOH-0.5 + Sb(OH)6- = Goe_uni2O2Sb(OH)4-2 + 2H2O - log_k -7.80 - -cd_music 1.67 -2.66 0 0 0 -# HSeO3- - 2Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uni2SeO3- + 2H2O - log_k 4.33 - -cd_music 0.72 -0.72 0 0 0 - 2Goe_uniOH-0.5 + 2H+ + HSeO3- = Goe_uni2HSeO3 + 2H2O - log_k 9.46 - -cd_music 1.03 -0.03 0 0 0 - Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uniSeO3H-0.5 + H2O - log_k 6.85 - -cd_music 0.43 -0.43 0 0 0 - Goe_uniOH-0.5 + HSeO3- = Goe_uniSeO3-1.5 + H2O - log_k 2.29 - -cd_music 0.20 -1.20 0 0 0 -# SeO4-2 - Goe_uniOH-0.5 + H+ + SeO4-2 = Goe_uniSeO4-1.5 + H2O - log_k 10.48 - -cd_music 0.50 -1.50 0 0 0 - 2Goe_uniOH-0.5 + SeO4-2 + 2H+ = Goe_uni2SeO4- + 2H2O - log_k -5.84 - -cd_music 1. -1. 0 0 0 - Goe_uniOH-0.5 + 2H+ + SeO4-2 = Goe_uniOH2SeO4H-0.5 - log_k -2.19 - -cd_music 0.50 -0.50 0 0 0 -# -# HFO -# - Hfocd_triO-0.5 = Hfocd_triO-0.5 - -cd_music 0 0 0 0 0 - log_k 0 - Hfocd_triO-0.5 + H+ = Hfocd_triOH+0.5 - -cd_music 1 0 0 0 0 - log_k 9.20 - Hfocd_uniOH-0.5 = Hfocd_uniOH-0.5 - -cd_music 0 0 0 0 0 - log_k 0 - Hfocd_uniOH-0.5 + H+ = Hfocd_uniOH2+0.5 - -cd_music 1 0 0 0 0 - log_k 9.20 -# Na+ - Hfocd_triO-0.5 + Na+ = Hfocd_triONa+0.5 - -cd_music 0 1 0 0 0 - log_k -0.60 - Hfocd_uniOH-0.5 + Na+ = Hfocd_uniOHNa+0.5 - -cd_music 0 1 0 0 0 - log_k -0.60 -# K+ - Hfocd_triO-0.5 + K+ = Hfocd_triOK+0.5 - -cd_music 0 1 0 0 0 - log_k -1.71 - Hfocd_uniOH-0.5 + K+ = Hfocd_uniOHK+0.5 - -cd_music 0 1 0 0 0 - log_k 1.71 -# Cl- - Hfocd_triO-0.5 + H+ + Cl- = Hfocd_triOHCl-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.76 - Hfocd_uniOH-0.5 + H+ + Cl- = Hfocd_uniOH2Cl-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.76 -# NO3- - Hfocd_triO-0.5 + H+ + NO3- = Hfocd_triOHNO3-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.52 - Hfocd_uniOH-0.5 + H+ + NO3- = Hfocd_uniOH2NO3-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.52 -# Ca+2 - Hfocd_triO-0.5 + Ca+2 = Hfocd_triOCa+1.5 - log_k 3.00 - -cd_music 0.0 2.0 0 0 0 - Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 - log_k 3.00 - -cd_music 0.0 2.0 0 0 0 - Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 - log_k 3.65 - -cd_music 0.32 1.68 0 0 0 - Hfocd_uniOH-0.5 + Ca+2 + H2O = Hfocd_uniOHCaOH+0.5 + H+ - log_k -9.25 - -cd_music 0.32 1.68 0 0 0 -# Mg+2 - 2Hfocd_uniOH-0.5 + Mg+2 = (Hfocd_uniOH)2Mg+ - log_k 4.90 - -cd_music 0.71 1.29 0 0 0 - 2Hfocd_uniOH-0.5 + Mg+2 + H2O = (Hfocd_uniOH)2MgOH + H+ - log_k -6.47 - -cd_music 0.71 1.29 0 0 0 -# CO3-2 - 2Hfocd_uniOH-0.5 + 2H+ + CO3-2 = (Hfocd_uniO)2CO- + 2H2O - log_k 22.33 - -cd_music 0.68 -0.68 0 0 0 -# H3AsO3 - Hfocd_uniOH-0.5 + H3AsO3 = Hfocd_uniOAs(OH)2-0.5 + H2O - log_k 5.31 - -cd_music 0.16 -0.16 0 0 0 - - 2Hfocd_uniOH-0.5 + H3AsO3 = (Hfocd_uniO)2AsOH- + 2H2O - log_k 5.89 - -cd_music 0.34 -0.34 0 0 0 -# AsO4-3 - Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = Hfocd_uniOAsO2OH-1.5 + H2O - log_k 25.83 - -cd_music 0.30 -1.30 0 0 0 - 2Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = (Hfocd_uniO)2AsO2-2 + 2H2O - log_k 28.11 - -cd_music 0.47 -1.47 0 0 0 - 2Hfocd_uniOH-0.5 + 3H+ + AsO4-3 = (Hfocd_uniO)2AsOOH- + 2H2O - log_k 33.41 - -cd_music 0.58 -0.58 0 0 0 -# H3BO3 - Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOBH2O2-0.5 + H2O - log_k 1.92 - -cd_music 0.16 -0.16 0 0 0 - Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOH3BO3-1.5 + H+ - log_k -8.10 - -cd_music 0.16 -0.16 0 0 0 -# CrO4-2 - Hfocd_uniOH-0.5 + H+ + CrO4-2 = Hfocd_uniOCrO3-1.5 + H2O - log_k 11.11 - -cd_music 0.5 -1.5 0 0 0 -# MoO4-2 - Hfocd_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Hfocd_uniOMo(OH)5-0.5 - log_k 14.94 - -cd_music 0.5 -0.5 0 0 0 # RH99 - Hfocd_uniOH-0.5 + H+ + MoO4-2 = Hfocd_uniOMoO3-1.5 + H2O - log_k 11.38 - -cd_music 0.5 -1.5 0 0 0 # RH99 -# SO4-2 - Hfocd_uniOH-0.5 + H+ + SO4-2 = Hfocd_uniSO4-1.5 + H2O - log_k 2.77 - -cd_music 0.65 -1.65 0 0 0 # RH99 - 2Hfocd_uniOH-0.5 + 2H+ +SO4-2 = Hfocd_uni2SO4- + 2H2O - log_k 0.20 - -cd_music 1.5 -0.5 0 0 0 - Hfocd_uniOH-0.5 + 2H+ + SO4-2 = Hfocd_uniSO4H-0.5 + H2O - log_k 4.12 - -cd_music 1.5 -0.5 0 0 0 # RH99 - 2Hfocd_uniOH-0.5 + 3H+ +SO4-2 = Hfocd_uni2SO4H + 2H2O - log_k 17.68 - -cd_music 1 0 0 0 0 -# Sb(OH)6- - Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uniOSb(OH)5-1.5 + H2O - log_k 9.75 - -cd_music 0.84 -1.83 0 0 0 - 2Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uni2O2Sb(OH)4-2 + 2H2O - log_k -0.21 - -cd_music 1.67 -2.66 0 0 0 -# HSeO3- - 2Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uni2SeO3- + 2H2O - log_k 9.61 - -cd_music 0.72 -0.72 0 0 0 - 2Hfocd_uniOH-0.5 + 2H+ + HSeO3- = Hfocd_uni2HSeO3 + 2H2O - log_k 15.15 - -cd_music 1.03 -0.03 0 0 0 - Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uniSeO3H-0.5 + H2O - log_k 5.00 - -cd_music 0.43 -0.43 0 0 0 - Hfocd_uniOH-0.5 + HSeO3- = Hfocd_uniSeO3-1.5 + H2O - log_k 5.00 - -cd_music 0.20 -1.20 0 0 0 -# SeO4-2 - Hfocd_uniOH-0.5 + H+ + SeO4-2 = Hfocd_uniSeO4-1.5 + H2O - log_k 11.57 - -cd_music 0.50 -1.50 0 0 0 - 2Hfocd_uniOH-0.5 + SeO4-2 + 2H+ = Hfocd_uni2SeO4- + 2H2O - log_k 4.04 - -cd_music 1. -1. 0 0 0 - Hfocd_uniOH-0.5 + 2H+ + SeO4-2 = Hfocd_uniOH2SeO4H-0.5 - log_k 3.76 - -cd_music 0.50 -0.50 0 0 0 -# VO2+ - 2Hfocd_uniOH-0.5 + VO2+ = Hfocd_uni2O2VO + H2O - log_k 18.15 - -cd_music 1.50 -0.50 0 0 0 -END - - +# $Id: minteq.v4.dat 794 2006-02-27 21:06:22Z dlpark $ +# expanded with CD-MUSIC parameters for sorption of oxyanions on goethite and HFO 1/14/2009 dv +# +SOLUTION_MASTER_SPECIES +Alkalinity CO3-2 2.0 HCO3 61.0173 +E e- 0 0 0 +O H2O 0 O 16.00 +O(-2) H2O 0 O +O(0) O2 0 O +Ag Ag+ 0.0 Ag 107.868 +Al Al+3 0.0 Al 26.9815 +As H3AsO4 -1.0 As 74.9216 +As(3) H3AsO3 0.0 As +As(5) H3AsO4 -1.0 As +B H3BO3 0.0 B 10.81 +Ba Ba+2 0.0 Ba 137.33 +Be Be+2 0.0 Be 9.0122 +Br Br- 0.0 Br 79.904 +C CO3-2 2.0 CO3 12.0111 +C(4) CO3-2 2.0 CO3 12.0111 +Cyanide Cyanide- 1.0 Cyanide 26.0177 +Dom_a Dom_a 0.0 C 12.0111 +Dom_b Dom_b 0.0 C 12.0111 +Dom_c Dom_c 0.0 C 12.0111 +Ca Ca+2 0.0 Ca 40.078 +Cd Cd+2 0.0 Cd 112.41 +Cl Cl- 0.0 Cl 35.453 +Co Co+3 -1.0 Co 58.9332 +Co(2) Co+2 0.0 Co +Co(3) Co+3 -1.0 Co +Cr CrO4-2 1.0 Cr 51.996 +Cr(2) Cr+2 0.0 Cr +Cr(3) Cr(OH)2+ 0.0 Cr +Cr(6) CrO4-2 1.0 Cr +Cu Cu+2 0.0 Cu 63.546 +Cu(1) Cu+ 0.0 Cu +Cu(2) Cu+2 0.0 Cu +F F- 0.0 F 18.9984 +Fe Fe+3 -2.0 Fe 55.847 +Fe(2) Fe+2 0.0 Fe +Fe(3) Fe+3 -2.0 Fe +H H+ -1.0 H 1.0079 +H(0) H2 0 H +H(1) H+ -1.0 H +Hg Hg(OH)2 0.0 Hg 200.59 +Hg(0) Hg 0.0 Hg +Hg(1) Hg2+2 0.0 Hg +Hg(2) Hg(OH)2 0.0 Hg +I I- 0.0 I 126.904 +K K+ 0.0 K 39.0983 +Li Li+ 0.0 Li 6.941 +Mg Mg+2 0.0 Mg 24.305 +Mn Mn+3 0.0 Mn 54.938 +Mn(2) Mn+2 0.0 Mn +Mn(3) Mn+3 0.0 Mn +Mn(6) MnO4-2 0.0 Mn +Mn(7) MnO4- 0.0 Mn +Mo MoO4-2 0.0 Mo 95.94 +N NO3- 0.0 N 14.0067 +N(-3) NH4+ 0.0 N +N(3) NO2- 0.0 N +N(5) NO3- 0.0 N +Na Na+ 0.0 Na 22.9898 +Ni Ni+2 0.0 Ni 58.69 +P PO4-3 2.0 P 30.9738 +Pb Pb+2 0.0 Pb 207.2 +S SO4-2 0.0 SO4 32.066 +S(-2) HS- 1.0 S +#S(0) S 0.0 S +S(6) SO4-2 0.0 SO4 +Sb Sb(OH)6- 0.0 Sb 121.75 +Sb(3) Sb(OH)3 0.0 Sb +Sb(5) Sb(OH)6- 0.0 Sb +Se SeO4-2 0.0 Se 78.96 +Se(-2) HSe- 0.0 Se +Se(4) HSeO3- 0.0 Se +Se(6) SeO4-2 0.0 Se +Si H4SiO4 0.0 SiO2 28.0843 +Sn Sn(OH)6-2 0.0 Sn 118.71 +Sn(2) Sn(OH)2 0.0 Sn +Sn(4) Sn(OH)6-2 0.0 Sn +Sr Sr+2 0.0 Sr 87.62 +Tl Tl(OH)3 0.0 Tl 204.383 +Tl(1) Tl+ 0.0 Tl +Tl(3) Tl(OH)3 0.0 Tl +U UO2+2 0.0 U 238.029 +U(3) U+3 0.0 U +U(4) U+4 -4.0 U +U(5) UO2+ 0.0 U +U(6) UO2+2 0.0 U +V VO2+ -2.0 V 50.94 +V(2) V+2 0.0 V +V(3) V+3 -3.0 V +V(4) VO+2 0.0 V +V(5) VO2+ -2.0 V +Zn Zn+2 0.0 Zn 65.39 +Benzoate Benzoate- 0.0 121.116 121.116 +Phenylacetate Phenylacetate- 0.0 135.142 135.142 +Isophthalate Isophthalate-2 0.0 164.117 164.117 +Diethylamine Diethylamine 1.0 73.138 73.138 +Butylamine Butylamine 1.0 73.138 73.138 +Methylamine Methylamine 1.0 31.057 31.057 +Dimethylamine Dimethylamine 1.0 45.084 45.084 +Hexylamine Hexylamine 1.0 101.192 101.192 +Ethylenediamine Ethylenediamine 2.0 60.099 60.099 +Propylamine Propylamine 1.0 59.111 59.111 +Isopropylamine Isopropylamine 1.0 59.111 59.111 +Trimethylamine Trimethylamine 1.0 59.111 59.111 +Citrate Citrate-3 2.0 189.102 189.102 +Nta Nta-3 1.0 188.117 188.117 +Edta Edta-4 2.0 288.214 288.214 +Propionate Propionate- 1.0 73.072 73.072 +Butyrate Butyrate- 1.0 87.098 87.098 +Isobutyrate Isobutyrate- 1.0 87.098 87.098 +Two_picoline Two_picoline 1.0 93.128 93.128 +Three_picoline Three_picoline 1.0 93.128 93.128 +Four_picoline Four_picoline 1.0 93.128 93.128 +Formate Formate- 0.0 45.018 45.018 +Isovalerate Isovalerate- 1.0 101.125 101.125 +Valerate Valerate- 1.0 101.125 101.125 +Acetate Acetate- 1.0 59.045 59.045 +Tartarate Tartarate-2 0.0 148.072 148.072 +Glycine Glycine- 1.0 74.059 74.059 +Salicylate Salicylate-2 1.0 136.107 136.107 +Glutamate Glutamate-2 1.0 145.115 145.115 +Phthalate Phthalate-2 1.0 164.117 164.117 +SOLUTION_SPECIES +e- = e- + log_k 0 +H2O = H2O + log_k 0 +Ag+ = Ag+ + log_k 0 +Al+3 = Al+3 + log_k 0 +H3AsO4 = H3AsO4 + log_k 0 +H3BO3 = H3BO3 + log_k 0 +Ba+2 = Ba+2 + log_k 0 +Be+2 = Be+2 + log_k 0 +Br- = Br- + log_k 0 +CO3-2 = CO3-2 + log_k 0 +Cyanide- = Cyanide- + log_k 0 +Dom_a = Dom_a + log_k 0 +Dom_b = Dom_b + log_k 0 +Dom_c = Dom_c + log_k 0 +Ca+2 = Ca+2 + log_k 0 +Cd+2 = Cd+2 + log_k 0 +Cl- = Cl- + log_k 0 +Co+3 = Co+3 + log_k 0 +CrO4-2 = CrO4-2 + log_k 0 +Cu+2 = Cu+2 + log_k 0 +F- = F- + log_k 0 +Fe+3 = Fe+3 + log_k 0 +H+ = H+ + log_k 0 +Hg(OH)2 = Hg(OH)2 + log_k 0 +I- = I- + log_k 0 +K+ = K+ + log_k 0 +Li+ = Li+ + log_k 0 +Mg+2 = Mg+2 + log_k 0 +Mn+3 = Mn+3 + log_k 0 +MoO4-2 = MoO4-2 + log_k 0 +NO3- = NO3- + log_k 0 +Na+ = Na+ + log_k 0 +Ni+2 = Ni+2 + log_k 0 +PO4-3 = PO4-3 + log_k 0 +Pb+2 = Pb+2 + log_k 0 +SO4-2 = SO4-2 + log_k 0 +Sb(OH)6- = Sb(OH)6- + log_k 0 +SeO4-2 = SeO4-2 + log_k 0 +H4SiO4 = H4SiO4 + log_k 0 +Sn(OH)6-2 = Sn(OH)6-2 + log_k 0 +Sr+2 = Sr+2 + log_k 0 +Tl(OH)3 = Tl(OH)3 + log_k 0 +UO2+2 = UO2+2 + log_k 0 +VO2+ = VO2+ + log_k 0 +Benzoate- = Benzoate- + log_k 0 +Phenylacetate- = Phenylacetate- + log_k 0 +Isophthalate-2 = Isophthalate-2 + log_k 0 +Zn+2 = Zn+2 + log_k 0 +Diethylamine = Diethylamine + log_k 0 +Butylamine = Butylamine + log_k 0 +Methylamine = Methylamine + log_k 0 +Dimethylamine = Dimethylamine + log_k 0 +Hexylamine = Hexylamine + log_k 0 +Ethylenediamine = Ethylenediamine + log_k 0 +Propylamine = Propylamine + log_k 0 +Isopropylamine = Isopropylamine + log_k 0 +Trimethylamine = Trimethylamine + log_k 0 +Citrate-3 = Citrate-3 + log_k 0 +Nta-3 = Nta-3 + log_k 0 +Edta-4 = Edta-4 + log_k 0 +Propionate- = Propionate- + log_k 0 +Butyrate- = Butyrate- + log_k 0 +Isobutyrate- = Isobutyrate- + log_k 0 +Two_picoline = Two_picoline + log_k 0 +Three_picoline = Three_picoline + log_k 0 +Four_picoline = Four_picoline + log_k 0 +Formate- = Formate- + log_k 0 +Isovalerate- = Isovalerate- + log_k 0 +Valerate- = Valerate- + log_k 0 +Acetate- = Acetate- + log_k 0 +Tartarate-2 = Tartarate-2 + log_k 0 +Glycine- = Glycine- + log_k 0 +Salicylate-2 = Salicylate-2 + log_k 0 +Glutamate-2 = Glutamate-2 + log_k 0 +Phthalate-2 = Phthalate-2 + log_k 0 +SOLUTION_SPECIES +Fe+3 + e- = Fe+2 + log_k 13.032 + delta_h -42.7 kJ + -gamma 0 0 + # Id: 2802810 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O + log_k 18.898 + delta_h -125.6 kJ + -gamma 0 0 + # Id: 600610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O + log_k 24.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 7407410 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3e- + 4H+ = U+3 + 2H2O + log_k 0.42 + delta_h -42 kJ + -gamma 0 0 + # Id: 8908930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2e- + 4H+ = U+4 + 2H2O + log_k 9.216 + delta_h -144.1 kJ + -gamma 0 0 + # Id: 8918930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + e- = UO2+ + log_k 2.785 + delta_h -13.8 kJ + -gamma 0 0 + # Id: 8928930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +e- + Mn+3 = Mn+2 + log_k 25.35 + delta_h -107.8 kJ + -gamma 0 0 + # Id: 4704710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + e- = Co+2 + log_k 32.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2002010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + e- = Cu+ + log_k 2.69 + delta_h 6.9 kJ + -gamma 0 0 + # Id: 2302310 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +V+3 + e- = V+2 + log_k -4.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 9009010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + e- + 2H+ = V+3 + H2O + log_k 5.696 + delta_h 0 kJ + -gamma 0 0 + # Id: 9019020 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO2+ + e- + 2H+ = VO+2 + H2O + log_k 16.903 + delta_h -122.7 kJ + -gamma 0 0 + # Id: 9029030 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SO4-2 + 9H+ + 8e- = HS- + 4H2O + log_k 33.66 + delta_h -60.14 kJ + -gamma 0 0 + # Id: 7307320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O + log_k 19.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 7907910 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O + log_k 45.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8708710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +HSeO3- + 6e- + 6H+ = HSe- + 3H2O + log_k 44.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 7607610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SeO4-2 + 2e- + 3H+ = HSeO3- + H2O + log_k 36.308 + delta_h -201.2 kJ + -gamma 0 0 + # Id: 7617620 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +0.5Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: + +2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O + log_k 43.185 + delta_h -63.59 kJ + -gamma 0 0 + # Id: 3603610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O + log_k 2.947 + delta_h 6.36 kJ + -gamma 0 0 + # Id: 2102110 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O + log_k 67.376 + delta_h -103 kJ + -gamma 0 0 + # Id: 2112120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: + +2H2O = O2 + 4H+ + 4e- +# Adjusted for equation to aqueous species + log_k -85.9951 + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + +2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal + +NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.570 + delta_h -43.760 kcal + -gamma 3.0000 0.0000 + +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5000 0.0000 + +Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S-2 + H+ + log_k -17.3 + delta_h 49.4 kJ + -gamma 5 0 + # Id: 3307301 + # log K source: LMa1987 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +HSe- = Se-2 + H+ + log_k -15 + delta_h 48.116 kJ + -gamma 0 0 + # Id: 3307601 + # log K source: SCD3.02 (1968 DKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ = Tl+3 + 3H2O + log_k 3.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +0.5Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + 2H+ = Hg+2 + 2H2O + log_k 6.194 + delta_h -39.72 kJ + -gamma 0 0 + # Id: 3613300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ = Cr+3 + 2H2O + log_k 9.5688 + delta_h -129.62 kJ + -gamma 0 0 + # Id: 2113300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 20.0 +H2O = OH- + H+ + log_k -13.997 + delta_h 55.81 kJ + -gamma 3.5 0 + # Id: 3300020 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ = Sn+2 + 2H2O + log_k 7.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + H+ = SnOH+ + H2O + log_k 3.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + H2O = Sn(OH)3- + H+ + log_k -9.497 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O + log_k 9.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O + log_k 14.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 = HSnO2- + H+ + log_k -8.9347 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903306 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O + log_k 21.2194 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913301 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 = SnO3-2 + 3H2O + log_k -2.2099 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913302 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + H2O = PbOH+ + H+ + log_k -7.597 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2H2O = Pb(OH)2 + 2H+ + log_k -17.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 3H2O = Pb(OH)3- + 3H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.397 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + log_k -23.888 + delta_h 115.24 kJ + -gamma 0 0 + # Id: 6003304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ + log_k -39.699 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003305 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+ + log_k -19.988 + delta_h 88.24 kJ + -gamma 0 0 + # Id: 6003306 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3BO3 + F- = BF(OH)3- + log_k -0.399 + delta_h 7.7404 kJ + -gamma 2.5 0 + # Id: 902700 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 2F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 6.8408 kJ + -gamma 2.5 0 + # Id: 902701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O + log_k 13.22 + delta_h -20.4897 kJ + -gamma 2.5 0 + # Id: 902702 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Al+3 + H2O = AlOH+2 + H+ + log_k -4.997 + delta_h 47.81 kJ + -gamma 5.4 0 + # Id: 303300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2H2O = Al(OH)2+ + 2H+ + log_k -10.094 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 303301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + 3H2O = Al(OH)3 + 3H+ + log_k -16.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 303303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + 4H2O = Al(OH)4- + 4H+ + log_k -22.688 + delta_h 173.24 kJ + -gamma 4.5 0 + # Id: 303302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + H2O = TlOH + H+ + log_k -13.207 + delta_h 56.81 kJ + -gamma 0 0 + # Id: 8703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 2H+ = TlOH+2 + 2H2O + log_k 2.694 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + H+ = Tl(OH)2+ + H2O + log_k 1.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + H2O = Tl(OH)4- + H+ + log_k -11.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + H2O = ZnOH+ + H+ + log_k -8.997 + delta_h 55.81 kJ + -gamma 0 0 + # Id: 9503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2H2O = Zn(OH)2 + 2H+ + log_k -17.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3H2O = Zn(OH)3- + 3H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ + log_k -40.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + H2O = CdOH+ + H+ + log_k -10.097 + delta_h 54.81 kJ + -gamma 0 0 + # Id: 1603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2H2O = Cd(OH)2 + 2H+ + log_k -20.294 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3H2O = Cd(OH)3- + 3H+ + log_k -32.505 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ + log_k -47.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.397 + delta_h 45.81 kJ + -gamma 0 0 + # Id: 1603304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H+ = HgOH+ + H2O + log_k 2.797 + delta_h -18.91 kJ + -gamma 0 0 + # Id: 3613302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H2O = Hg(OH)3- + H+ + log_k -14.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + H2O = CuOH+ + H+ + log_k -7.497 + delta_h 35.81 kJ + -gamma 4 0 + # Id: 2313300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2H2O = Cu(OH)2 + 2H+ + log_k -16.194 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3H2O = Cu(OH)3- + 3H+ + log_k -26.879 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ + log_k -39.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + log_k -10.594 + delta_h 76.62 kJ + -gamma 0 0 + # Id: 2313304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + H2O = AgOH + H+ + log_k -11.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 203300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 2H2O = Ag(OH)2- + 2H+ + log_k -24.004 + delta_h 0 kJ + -gamma 0 0 + # Id: 203301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + H2O = NiOH+ + H+ + log_k -9.897 + delta_h 51.81 kJ + -gamma 0 0 + # Id: 5403300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2H2O = Ni(OH)2 + 2H+ + log_k -18.994 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + 3H2O = Ni(OH)3- + 3H+ + log_k -29.991 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + H2O = CoOH+ + H+ + log_k -9.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2H2O = Co(OH)2 + 2H+ + log_k -18.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 3H2O = Co(OH)3- + 3H+ + log_k -31.491 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 4H2O = Co(OH)4-2 + 4H+ + log_k -46.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Co+2 + H2O = Co2OH+3 + H+ + log_k -10.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +4Co+2 + 4H2O = Co4(OH)4+4 + 4H+ + log_k -30.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2H2O = CoOOH- + 3H+ + log_k -32.0915 + delta_h 260.454 kJ + -gamma 0 0 + # Id: 2003305 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + H2O = CoOH+2 + H+ + log_k -1.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 2013300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Fe+2 + H2O = FeOH+ + H+ + log_k -9.397 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 2803300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ + log_k -20.494 + delta_h 119.62 kJ + -gamma 0 0 + # Id: 2803302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ + log_k -28.991 + delta_h 126.43 kJ + -gamma 5 0 + # Id: 2803301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + H2O = FeOH+2 + H+ + log_k -2.187 + delta_h 41.81 kJ + -gamma 5 0 + # Id: 2813300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2H2O = Fe(OH)2+ + 2H+ + log_k -4.594 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 3H2O = Fe(OH)3 + 3H+ + log_k -12.56 + delta_h 103.8 kJ + -gamma 0 0 + # Id: 2813302 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Fe+3 + 4H2O = Fe(OH)4- + 4H+ + log_k -21.588 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ + log_k -2.854 + delta_h 57.62 kJ + -gamma 0 0 + # Id: 2813304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ + log_k -6.288 + delta_h 65.24 kJ + -gamma 0 0 + # Id: 2813305 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mn+2 + H2O = MnOH+ + H+ + log_k -10.597 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 4703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ + log_k -34.8 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Mn+2 + 4H2O = Mn(OH)4-2 + 4H+ + log_k -48.288 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + H+ = Cr(OH)+2 + H2O + log_k 5.9118 + delta_h -77.91 kJ + -gamma 0 0 + # Id: 2113301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + H2O = Cr(OH)3 + H+ + log_k -8.4222 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113302 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ + log_k -17.8192 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113303 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ = CrO2- + 2H+ + log_k -17.7456 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +V+2 + H2O = VOH+ + H+ + log_k -6.487 + delta_h 59.81 kJ + -gamma 0 0 + # Id: 9003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + H2O = VOH+2 + H+ + log_k -2.297 + delta_h 43.81 kJ + -gamma 0 0 + # Id: 9013300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + 2H2O = V(OH)2+ + 2H+ + log_k -6.274 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +V+3 + 3H2O = V(OH)3 + 3H+ + log_k -3.0843 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013302 + # log K source: SCD3.02 (1978 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +2V+3 + 2H2O = V2(OH)2+4 + 2H+ + log_k -3.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013304 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2V+3 + 3H2O = V2(OH)3+3 + 3H+ + log_k -10.1191 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +VO+2 + 2H2O = V(OH)3+ + H+ + log_k -5.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 9023300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2VO+2 + 2H2O = H2V2O4+2 + 2H+ + log_k -6.694 + delta_h 53.62 kJ + -gamma 0 0 + # Id: 9023301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +U+4 + H2O = UOH+3 + H+ + log_k -0.597 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8913300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +U+4 + 2H2O = U(OH)2+2 + 2H+ + log_k -2.27 + delta_h 74.1823 kJ + -gamma 0 0 + # Id: 8913301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3H2O = U(OH)3+ + 3H+ + log_k -4.935 + delta_h 94.7467 kJ + -gamma 0 0 + # Id: 8913302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4H2O = U(OH)4 + 4H+ + log_k -8.498 + delta_h 103.596 kJ + -gamma 0 0 + # Id: 8913303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5H2O = U(OH)5- + 5H+ + log_k -13.12 + delta_h 115.374 kJ + -gamma 0 0 + # Id: 8913304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +6U+4 + 15H2O = U6(OH)15+9 + 15H+ + log_k -17.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 8913305 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + H2O = UO2OH+ + H+ + log_k -5.897 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8933300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.574 + delta_h 41.82 kJ + -gamma 0 0 + # Id: 8933301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.585 + delta_h 108.05 kJ + -gamma 0 0 + # Id: 8933302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + H2O = BeOH+ + H+ + log_k -5.397 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 2H2O = Be(OH)2 + 2H+ + log_k -13.594 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 3H2O = Be(OH)3- + 3H+ + log_k -23.191 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 4H2O = Be(OH)4-2 + 4H+ + log_k -37.388 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Be+2 + H2O = Be2OH+3 + H+ + log_k -3.177 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +3Be+2 + 3H2O = Be3(OH)3+3 + 3H+ + log_k -8.8076 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Mg+2 + H2O = MgOH+ + H+ + log_k -11.397 + delta_h 67.81 kJ + -gamma 6.5 0 + # Id: 4603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H2O = CaOH+ + H+ + log_k -12.697 + delta_h 64.11 kJ + -gamma 6 0 + # Id: 1503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + H2O = SrOH+ + H+ + log_k -13.177 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 8003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ba+2 + H2O = BaOH+ + H+ + log_k -13.357 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 1003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +H+ + F- = HF + log_k 3.17 + delta_h 13.3 kJ + -gamma 0 0 + # Id: 3302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +H+ + 2F- = HF2- + log_k 3.75 + delta_h 17.4 kJ + -gamma 3.5 0 + # Id: 3302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2F- + 2H+ = H2F2 + log_k 6.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 3302702 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)3 + F- + H+ = SbOF + 2H2O + log_k 6.1864 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402700 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O + log_k 6.1937 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402702 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O + log_k 30.18 + delta_h -68 kJ + -gamma 5 0 + # Id: 7702700 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O + log_k 11.582 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902701 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O + log_k 14.386 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902702 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O + log_k 17.206 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902703 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O + log_k 33.5844 + delta_h 0 kJ + -gamma 0 0 + # Id: 7912701 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + F- = PbF+ + log_k 1.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + 2F- = PbF2 + log_k 3.142 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + 3F- = PbF3- + log_k 3.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002702 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4F- = PbF4-2 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002703 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +H3BO3 + 3H+ + 4F- = BF4- + 3H2O + log_k 19.912 + delta_h -18.67 kJ + -gamma 2.5 0 + # Id: 902703 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 1.00 25.0 +Al+3 + F- = AlF+2 + log_k 7 + delta_h 4.6 kJ + -gamma 5.4 0 + # Id: 302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2F- = AlF2+ + log_k 12.6 + delta_h 8.3 kJ + -gamma 5.4 0 + # Id: 302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 3F- = AlF3 + log_k 16.7 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 302702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 4F- = AlF4- + log_k 19.4 + delta_h 8.7 kJ + -gamma 4.5 0 + # Id: 302703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + F- = TlF + log_k 0.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 8702700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + F- = ZnF+ + log_k 1.3 + delta_h 11 kJ + -gamma 0 0 + # Id: 9502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + F- = CdF+ + log_k 1.2 + delta_h 5 kJ + -gamma 0 0 + # Id: 1602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2F- = CdF2 + log_k 1.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1602701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O + log_k 7.763 + delta_h -35.72 kJ + -gamma 0 0 + # Id: 3612701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Cu+2 + F- = CuF+ + log_k 1.8 + delta_h 13 kJ + -gamma 0 0 + # Id: 2312700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + F- = AgF + log_k 0.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 202700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + F- = NiF+ + log_k 1.4 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 5402700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Co+2 + F- = CoF+ + log_k 1.5 + delta_h 9.2 kJ + -gamma 0 0 + # Id: 2002700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+3 + F- = FeF+2 + log_k 6.04 + delta_h 10 kJ + -gamma 5 0 + # Id: 2812700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2F- = FeF2+ + log_k 10.4675 + delta_h 17 kJ + -gamma 5 0 + # Id: 2812701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Fe+3 + 3F- = FeF3 + log_k 13.617 + delta_h 29 kJ + -gamma 0 0 + # Id: 2812702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Mn+2 + F- = MnF+ + log_k 1.6 + delta_h 11 kJ + -gamma 5 0 + # Id: 4702700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O + log_k 14.7688 + delta_h -70.2452 kJ + -gamma 0 0 + # Id: 2112700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +VO+2 + F- = VOF+ + log_k 3.778 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 9022700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 2F- = VOF2 + log_k 6.352 + delta_h 14 kJ + -gamma 0 0 + # Id: 9022701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 3F- = VOF3- + log_k 7.902 + delta_h 20 kJ + -gamma 0 0 + # Id: 9022702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 4F- = VOF4-2 + log_k 8.508 + delta_h 26 kJ + -gamma 0 0 + # Id: 9022703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO2+ + F- = VO2F + log_k 3.244 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +VO2+ + 2F- = VO2F2- + log_k 5.804 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +VO2+ + 3F- = VO2F3-2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +VO2+ + 4F- = VO2F4-3 + log_k 6.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032703 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +U+4 + F- = UF+3 + log_k 9.3 + delta_h 21.1292 kJ + -gamma 0 0 + # Id: 8912700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 2F- = UF2+2 + log_k 16.4 + delta_h 30.1248 kJ + -gamma 0 0 + # Id: 8912701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 3F- = UF3+ + log_k 21.6 + delta_h 29.9156 kJ + -gamma 0 0 + # Id: 8912702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 4F- = UF4 + log_k 23.64 + delta_h 19.2464 kJ + -gamma 0 0 + # Id: 8912703 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5F- = UF5- + log_k 25.238 + delta_h 20.2924 kJ + -gamma 0 0 + # Id: 8912704 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 6F- = UF6-2 + log_k 27.718 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 8912705 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + F- = UO2F+ + log_k 5.14 + delta_h 1 kJ + -gamma 0 0 + # Id: 8932700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2F- = UO2F2 + log_k 8.6 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 3F- = UO2F3- + log_k 11 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 4F- = UO2F4-2 + log_k 11.9 + delta_h 0.4 kJ + -gamma 0 0 + # Id: 8932703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + F- = BeF+ + log_k 5.249 + delta_h 0 kJ + -gamma 0 0 + # Id: 1102701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + 2F- = BeF2 + log_k 9.1285 + delta_h -4 kJ + -gamma 0 0 + # Id: 1102702 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + 3F- = BeF3- + log_k 11.9085 + delta_h -8 kJ + -gamma 0 0 + # Id: 1102703 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Mg+2 + F- = MgF+ + log_k 2.05 + delta_h 13 kJ + -gamma 4.5 0 + # Id: 4602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + F- = CaF+ + log_k 1.038 + delta_h 14 kJ + -gamma 5 0 + # Id: 1502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Sr+2 + F- = SrF+ + log_k 0.548 + delta_h 16 kJ + -gamma 0 0 + # Id: 8002701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Na+ + F- = NaF + log_k -0.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 5002700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O + log_k 8.734 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O + log_k 9.524 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O + log_k 8.3505 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Pb+2 + Cl- = PbCl+ + log_k 1.55 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 6001800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Cl- = PbCl2 + log_k 2.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 6001801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 3Cl- = PbCl3- + log_k 1.8 + delta_h 4 kJ + -gamma 0 0 + # Id: 6001802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4Cl- = PbCl4-2 + log_k 1.46 + delta_h 14.7695 kJ + -gamma 0 0 + # Id: 6001803 + # log K source: SCD3.02 (1984 SEa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl+ + Cl- = TlCl + log_k 0.51 + delta_h -6.2 kJ + -gamma 0 0 + # Id: 8701800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + 2Cl- = TlCl2- + log_k 0.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701801 + # log K source: SCD3.02 (1992 RAb) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O + log_k 11.011 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O + log_k 16.771 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O + log_k 19.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O + log_k 21.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O + log_k 10.629 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + Cl- = ZnCl+ + log_k 0.4 + delta_h 5.4 kJ + -gamma 4 0 + # Id: 9501800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Cl- = ZnCl2 + log_k 0.6 + delta_h 37 kJ + -gamma 0 0 + # Id: 9501801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 39.999 kJ + -gamma 4 0 + # Id: 9501802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.199 + delta_h 45.8566 kJ + -gamma 5 0 + # Id: 9501803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 1 kJ + -gamma 0 0 + # Id: 1601800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Cl- = CdCl2 + log_k 2.6 + delta_h 3 kJ + -gamma 0 0 + # Id: 1601801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3Cl- = CdCl3- + log_k 2.4 + delta_h 10 kJ + -gamma 0 0 + # Id: 1601802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 + delta_h 18.2213 kJ + -gamma 0 0 + # Id: 1601803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O + log_k 13.494 + delta_h -62.72 kJ + -gamma 0 0 + # Id: 3611800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O + log_k 20.194 + delta_h -92.42 kJ + -gamma 0 0 + # Id: 3611801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O + log_k 21.194 + delta_h -94.02 kJ + -gamma 0 0 + # Id: 3611802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O + log_k 21.794 + delta_h -100.72 kJ + -gamma 0 0 + # Id: 3611803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O + log_k 25.532 + delta_h -135.3 kJ + -gamma 0 0 + # Id: 3611804 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + H+ + Cl- = HgClOH + H2O + log_k 10.444 + delta_h -42.72 kJ + -gamma 0 0 + # Id: 3611805 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Cu+2 + Cl- = CuCl+ + log_k 0.2 + delta_h 8.3 kJ + -gamma 4 0 + # Id: 2311800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Cl- = CuCl2 + log_k -0.26 + delta_h 44.183 kJ + -gamma 0 0 + # Id: 2311801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3Cl- = CuCl3- + log_k -2.29 + delta_h 57.279 kJ + -gamma 4 0 + # Id: 2311802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + 4Cl- = CuCl4-2 + log_k -4.59 + delta_h 32.5515 kJ + -gamma 5 0 + # Id: 2311803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2Cl- = CuCl2- + log_k 5.42 + delta_h -1.7573 kJ + -gamma 4 0 + # Id: 2301800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+ + 3Cl- = CuCl3-2 + log_k 4.75 + delta_h 1.0878 kJ + -gamma 5 0 + # Id: 2301801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+ + Cl- = CuCl + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2301802 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + Cl- = AgCl + log_k 3.31 + delta_h -12 kJ + -gamma 0 0 + # Id: 201800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Cl- = AgCl2- + log_k 5.25 + delta_h -16 kJ + -gamma 0 0 + # Id: 201801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Cl- = AgCl3-2 + log_k 5.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 201802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 4Cl- = AgCl4-3 + log_k 5.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 201803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ni+2 + Cl- = NiCl+ + log_k 0.408 + delta_h 2 kJ + -gamma 0 0 + # Id: 5401800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Ni+2 + 2Cl- = NiCl2 + log_k -1.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + Cl- = CoCl+ + log_k 0.539 + delta_h 2 kJ + -gamma 0 0 + # Id: 2001800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Co+3 + Cl- = CoCl+2 + log_k 2.3085 + delta_h 16 kJ + -gamma 0 0 + # Id: 2011800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 23 kJ + -gamma 5 0 + # Id: 2811800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2Cl- = FeCl2+ + log_k 2.13 + delta_h 0 kJ + -gamma 5 0 + # Id: 2811801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 3Cl- = FeCl3 + log_k 1.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 2811802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + Cl- = MnCl+ + log_k 0.1 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 20.0 +Mn+2 + 2Cl- = MnCl2 + log_k 0.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 4701801 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 3Cl- = MnCl3- + log_k -0.31 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O + log_k 9.6808 + delta_h -103.62 kJ + -gamma 0 0 + # Id: 2111800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O + log_k 8.658 + delta_h -39.2208 kJ + -gamma 0 0 + # Id: 2111801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O + log_k 2.9627 + delta_h 0 kJ + -gamma 0 0 + # Id: 2111802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + Cl- = VOCl+ + log_k 0.448 + delta_h 0 kJ + -gamma 0 0 + # Id: 9021800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +U+4 + Cl- = UCl+3 + log_k 1.7 + delta_h -20 kJ + -gamma 0 0 + # Id: 8911800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + Cl- = UO2Cl+ + log_k 0.21 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + Cl- = BeCl+ + log_k 0.2009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 +Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O + log_k 8.254 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O + log_k 8.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O + log_k 7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 3.00 25.0 +Pb+2 + Br- = PbBr+ + log_k 1.7 + delta_h 8 kJ + -gamma 0 0 + # Id: 6001300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Br- = PbBr2 + log_k 2.6 + delta_h -4 kJ + -gamma 0 0 + # Id: 6001301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + Br- = TlBr + log_k 0.91 + delta_h -12 kJ + -gamma 0 0 + # Id: 8701300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + 2Br- = TlBr2- + log_k -0.384 + delta_h 12.36 kJ + -gamma 0 0 + # Id: 8701301 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 4.00 25.0 +Tl+ + Br- + Cl- = TlBrCl- + log_k 0.8165 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + I- + Br- = TlIBr- + log_k 2.185 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O + log_k 12.803 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O + log_k 20.711 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O + log_k 27.0244 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O + log_k 31.1533 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + Br- = ZnBr+ + log_k -0.07 + delta_h 1 kJ + -gamma 0 0 + # Id: 9501300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Br- = ZnBr2 + log_k -0.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + Br- = CdBr+ + log_k 2.15 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Br- = CdBr2 + log_k 3 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O + log_k 15.803 + delta_h -81.92 kJ + -gamma 0 0 + # Id: 3611301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O + log_k 24.2725 + delta_h -127.12 kJ + -gamma 0 0 + # Id: 3611302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O + log_k 26.7025 + delta_h -138.82 kJ + -gamma 0 0 + # Id: 3611303 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O + log_k 27.933 + delta_h -153.72 kJ + -gamma 0 0 + # Id: 3611304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O + log_k 22.1811 + delta_h -113.77 kJ + -gamma 0 0 + # Id: 3611305 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O + log_k 27.3133 + delta_h -151.27 kJ + -gamma 0 0 + # Id: 3611306 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O + log_k 34.2135 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611307 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O + log_k 32.3994 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611308 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O + log_k 30.1528 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611309 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + H+ + Br- = HgBrOH + H2O + log_k 12.433 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ag+ + Br- = AgBr + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 201300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Br- = AgBr2- + log_k 7.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 201301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Br- = AgBr3-2 + log_k 8.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 201302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + Br- = NiBr+ + log_k 0.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O + log_k 7.5519 + delta_h -46.9068 kJ + -gamma 0 0 + # Id: 2111300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Be+2 + Br- = BeBr+ + log_k 0.1009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 +Pb+2 + I- = PbI+ + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2I- = PbI2 + log_k 3.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl+ + I- = TlI + log_k 1.4279 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + 2I- = TlI2- + log_k 1.8588 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O + log_k 34.7596 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + I- = ZnI+ + log_k -2.0427 + delta_h -4 kJ + -gamma 0 0 + # Id: 9503800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 3.00 25.0 +Zn+2 + 2I- = ZnI2 + log_k -1.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + I- = CdI+ + log_k 2.28 + delta_h -9.6 kJ + -gamma 0 0 + # Id: 1603800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2I- = CdI2 + log_k 3.92 + delta_h -12 kJ + -gamma 0 0 + # Id: 1603801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O + log_k 19.603 + delta_h -111.22 kJ + -gamma 0 0 + # Id: 3613801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O + log_k 30.8225 + delta_h -182.72 kJ + -gamma 0 0 + # Id: 3613802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O + log_k 34.6025 + delta_h -194.22 kJ + -gamma 0 0 + # Id: 3613803 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O + log_k 36.533 + delta_h -220.72 kJ + -gamma 0 0 + # Id: 3613804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Ag+ + I- = AgI + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 203800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +Ag+ + 2I- = AgI2- + log_k 11.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 203801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +Ag+ + 3I- = AgI3-2 + log_k 12.6 + delta_h -122 kJ + -gamma 0 0 + # Id: 203802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 4I- = AgI4-3 + log_k 14.229 + delta_h 0 kJ + -gamma 0 0 + # Id: 203803 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O + log_k 4.8289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H+ + HS- = H2S + log_k 7.02 + delta_h -22 kJ + -gamma 0 0 + # Id: 3307300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2HS- = Pb(HS)2 + log_k 15.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + 3HS- = Pb(HS)3- + log_k 16.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + HS- = TlHS + log_k 2.474 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Tl+ + HS- = Tl2HS+ + log_k 5.974 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ + log_k 1.0044 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ + log_k -11.0681 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 2HS- = Zn(HS)2 + log_k 12.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507300 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3HS- = Zn(HS)3- + log_k 16.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 3HS- = ZnS(HS)2-2 + H+ + log_k 6.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507302 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2HS- + 2HS- = Zn(HS)4-2 + log_k 14.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507303 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2HS- = ZnS(HS)- + H+ + log_k 6.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507304 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + HS- = CdHS+ + log_k 8.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 2HS- = Cd(HS)2 + log_k 15.212 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 3HS- = Cd(HS)3- + log_k 17.112 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 4HS- = Cd(HS)4-2 + log_k 19.308 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 2HS- = HgS2-2 + 2H2O + log_k 29.414 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O + log_k 44.516 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O + log_k 38.122 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Cu+2 + 3HS- = Cu(HS)3- + log_k 25.899 + delta_h 0 kJ + -gamma 0 0 + # Id: 2317300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + HS- = AgHS + log_k 13.8145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Ag+ + 2HS- = Ag(HS)2- + log_k 17.9145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +HS- = S2-2 + H+ + log_k -11.7828 + delta_h 46.4 kJ + -gamma 0 0 + -no_check + # Id: 7317300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S3-2 + H+ + log_k -10.7667 + delta_h 42.2 kJ + -gamma 0 0 + -no_check + # Id: 7317301 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S4-2 + H+ + log_k -9.9608 + delta_h 39.3 kJ + -gamma 0 0 + -no_check + # Id: 7317302 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S5-2 + H+ + log_k -9.3651 + delta_h 37.6 kJ + -gamma 0 0 + -no_check + # Id: 7317303 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S6-2 + H+ + log_k -9.881 + delta_h 0 kJ + -gamma 0 0 + -no_check + # Id: 7317304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O + log_k 49.3886 + delta_h -321.78 kJ + -gamma 0 0 + # Id: 7407300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cu+ + 2HS- = Cu(S4)2-3 + 2H+ + log_k 3.39 + delta_h 0 kJ + -gamma 23 0 + -no_check + # Id: 2307300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2HS- = CuS4S5-3 + 2H+ + log_k 2.66 + delta_h 0 kJ + -gamma 25 0 + -no_check + # Id: 2307301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = Ag(S4)2-3 + 2H+ + log_k 0.991 + delta_h 0 kJ + -gamma 22 0 + -no_check + # Id: 207302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = AgS4S5-3 + 2H+ + log_k 0.68 + delta_h 0 kJ + -gamma 24 0 + -no_check + # Id: 207303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = Ag(HS)S4-2 + H+ + log_k 10.431 + delta_h 0 kJ + -gamma 15 0 + -no_check + # Id: 207304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H+ + SO4-2 = HSO4- + log_k 1.99 + delta_h 22 kJ + -gamma 4.5 0 + # Id: 3307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +NH4+ + SO4-2 = NH4SO4- + log_k 1.03 + delta_h 0 kJ + -gamma 5 0 + # Id: 4907320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + SO4-2 = PbSO4 + log_k 2.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2SO4-2 = Pb(SO4)2-2 + log_k 3.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007321 + # log K source: SCD3.02 (1960 RKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + SO4-2 = AlSO4+ + log_k 3.89 + delta_h 28 kJ + -gamma 4.5 0 + # Id: 307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2SO4-2 = Al(SO4)2- + log_k 4.92 + delta_h 11.9 kJ + -gamma 4.5 0 + # Id: 307321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Tl+ + SO4-2 = TlSO4- + log_k 1.37 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 8707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + SO4-2 = ZnSO4 + log_k 2.34 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 9507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + SO4-2 = CdSO4 + log_k 2.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 1607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O + log_k 8.612 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cu+2 + SO4-2 = CuSO4 + log_k 2.36 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 2317320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + SO4-2 = AgSO4- + log_k 1.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 207320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + SO4-2 = NiSO4 + log_k 2.3 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 5407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2SO4-2 = Ni(SO4)2-2 + log_k 0.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 5407321 + # log K source: SCD3.02 (1978 BLa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + SO4-2 = CoSO4 + log_k 2.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2007320 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+2 + SO4-2 = FeSO4 + log_k 2.39 + delta_h 8 kJ + -gamma 0 0 + # Id: 2807320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + SO4-2 = FeSO4+ + log_k 4.05 + delta_h 25 kJ + -gamma 5 0 + # Id: 2817320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 19.2 kJ + -gamma 0 0 + # Id: 2817321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Mn+2 + SO4-2 = MnSO4 + log_k 2.25 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 4707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O + log_k 12.9371 + delta_h -98.62 kJ + -gamma 0 0 + # Id: 2117320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 50.0 +Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O + log_k 8.2871 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117321 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O + log_k 16.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117323 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O + log_k 17.9288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117324 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + SO4-2 = USO4+2 + log_k 6.6 + delta_h 8 kJ + -gamma 0 0 + # Id: 8917320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +U+4 + 2SO4-2 = U(SO4)2 + log_k 10.5 + delta_h 33 kJ + -gamma 0 0 + # Id: 8917321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + SO4-2 = UO2SO4 + log_k 3.18 + delta_h 20 kJ + -gamma 0 0 + # Id: 8937320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2SO4-2 = UO2(SO4)2-2 + log_k 4.3 + delta_h 38 kJ + -gamma 0 0 + # Id: 8937321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + SO4-2 = VSO4+ + log_k 2.674 + delta_h 0 kJ + -gamma 0 0 + # Id: 9017320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +VO+2 + SO4-2 = VOSO4 + log_k 2.44 + delta_h 17 kJ + -gamma 0 0 + # Id: 9027320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + SO4-2 = VO2SO4- + log_k 1.378 + delta_h 0 kJ + -gamma 0 0 + # Id: 9037320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Be+2 + SO4-2 = BeSO4 + log_k 2.19 + delta_h 29 kJ + -gamma 0 0 + # Id: 1107321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Be+2 + 2SO4-2 = Be(SO4)2-2 + log_k 2.596 + delta_h 0 kJ + -gamma 0 0 + # Id: 1107322 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Mg+2 + SO4-2 = MgSO4 + log_k 2.26 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 4607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + SO4-2 = CaSO4 + log_k 2.36 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 1507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + SO4-2 = SrSO4 + log_k 2.3 + delta_h 8 kJ + -gamma 0 0 + # Id: 8007321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Li+ + SO4-2 = LiSO4- + log_k 0.64 + delta_h 0 kJ + -gamma 5 0 + # Id: 4407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Na+ + SO4-2 = NaSO4- + log_k 0.73 + delta_h 1 kJ + -gamma 5.4 0 + # Id: 5007320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 4.1 kJ + -gamma 5.4 0 + # Id: 4107320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +HSe- + H+ = H2Se + log_k 3.89 + delta_h 3.3 kJ + -gamma 0 0 + # Id: 3307600 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +2Ag+ + HSe- = Ag2Se + H+ + log_k 34.911 + delta_h 0 kJ + -gamma 0 0 + # Id: 207600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+ + log_k -20.509 + delta_h 0 kJ + -gamma 0 0 + # Id: 207601 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Mn+2 + HSe- = MnSe + H+ + log_k -5.385 + delta_h 0 kJ + -gamma 0 0 + # Id: 4707600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +HSeO3- = SeO3-2 + H+ + log_k -8.4 + delta_h 5.02 kJ + -gamma 0 0 + # Id: 3307611 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +HSeO3- + H+ = H2SeO3 + log_k 2.63 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 3307610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+ + log_k -10.884 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607610 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + HSeO3- = AgSeO3- + H+ + log_k -5.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 207610 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+ + log_k -13.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 207611 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Fe+3 + HSeO3- = FeHSeO3+2 + log_k 3.422 + delta_h 25 kJ + -gamma 0 0 + # Id: 2817610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +SeO4-2 + H+ = HSeO4- + log_k 1.7 + delta_h 23 kJ + -gamma 0 0 + # Id: 3307620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + SeO4-2 = ZnSeO4 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2SeO4-2 = Zn(SeO4)2-2 + log_k 2.196 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507621 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + SeO4-2 = CdSeO4 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + SeO4-2 = NiSeO4 + log_k 2.67 + delta_h 14 kJ + -gamma 0 0 + # Id: 5407620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + SeO4-2 = CoSeO4 + log_k 2.7 + delta_h 12 kJ + -gamma 0 0 + # Id: 2007621 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mn+2 + SeO4-2 = MnSeO4 + log_k 2.43 + delta_h 14 kJ + -gamma 0 0 + # Id: 4707620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +NH4+ = NH3 + H+ + log_k -9.244 + delta_h -52 kJ + -gamma 0 0 + # Id: 3304900 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + NH4+ = AgNH3+ + H+ + log_k -5.934 + delta_h -72 kJ + -gamma 0 0 + # Id: 204901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+ + log_k -11.268 + delta_h -160 kJ + -gamma 0 0 + # Id: 204902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 22.0 +Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O + log_k 5.506 + delta_h -246.72 kJ + -gamma 0 0 + # Id: 3614901 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+ + log_k -3.138 + delta_h -312.72 kJ + -gamma 0 0 + # Id: 3614902 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 2.00 25.0 +Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+ + log_k -11.482 + delta_h -379.72 kJ + -gamma 0 0 + # Id: 3614903 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 25.0 +Cu+2 + NH4+ = CuNH3+2 + H+ + log_k -5.234 + delta_h -72 kJ + -gamma 0 0 + # Id: 2314901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + NH4+ = NiNH3+2 + H+ + log_k -6.514 + delta_h -67 kJ + -gamma 0 0 + # Id: 5404901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+ + log_k -13.598 + delta_h -111.6 kJ + -gamma 0 0 + # Id: 5404902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + NH4+ = Co(NH3)+2 + H+ + log_k -7.164 + delta_h -65 kJ + -gamma 0 0 + # Id: 2004900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+ + log_k -14.778 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+ + log_k -22.922 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+ + log_k -31.446 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004903 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 +Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+ + log_k -40.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004904 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 +Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+ + log_k -43.7148 + delta_h 0 kJ + -gamma 0 0 + # Id: 2014901 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+ + log_k -17.9584 + delta_h 113.38 kJ + -gamma 0 0 + # Id: 2014902 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+ + log_k -33.9179 + delta_h 104.34 kJ + -gamma 0 0 + # Id: 2014903 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+ + log_k -33.8884 + delta_h 110.57 kJ + -gamma 0 0 + # Id: 2014904 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+ + log_k -33.4808 + delta_h 115.44 kJ + -gamma 0 0 + # Id: 2014905 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+ + log_k -28.9926 + delta_h 124.5 kJ + -gamma 0 0 + # Id: 2014906 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+ + log_k -32.8952 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 4.50 25.0 +Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O + log_k -30.2759 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114901 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ + log_k -31.7932 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114904 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O + log_k -31.887 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114905 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O + log_k -32.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114906 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +#Cr(OH)2+ + 4NH4+ = cis+ + 4H+ +# log_k -29.8574 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902113 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: +#Cr(OH)2+ + 4NH4+ = trans+ + 4H+ +# log_k -30.5537 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902114 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: +Ca+2 + NH4+ = CaNH3+2 + H+ + log_k -9.144 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+ + log_k -18.788 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Sr+2 + NH4+ = SrNH3+2 + H+ + log_k -9.344 + delta_h 0 kJ + -gamma 0 0 + # Id: 8004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ba+2 + NH4+ = BaNH3+2 + H+ + log_k -9.444 + delta_h 0 kJ + -gamma 0 0 + # Id: 1004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Tl+ + NO2- = TlNO2 + log_k 0.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 8704910 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + NO2- = AgNO2 + log_k 2.32 + delta_h -29 kJ + -gamma 0 0 + # Id: 204911 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2NO2- = Ag(NO2)2- + log_k 2.51 + delta_h -46 kJ + -gamma 0 0 + # Id: 204910 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + NO2- = CuNO2+ + log_k 2.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2NO2- = Cu(NO2)2 + log_k 3.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314912 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + NO2- = CoNO2+ + log_k 0.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O + log_k 7.942 + delta_h 0 kJ + -gamma 0 0 + # Id: 7904921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + NO3- = PbNO3+ + log_k 1.17 + delta_h 2 kJ + -gamma 0 0 + # Id: 6004920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2NO3- = Pb(NO3)2 + log_k 1.4 + delta_h -6.6 kJ + -gamma 0 0 + # Id: 6004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + NO3- = TlNO3 + log_k 0.33 + delta_h -2 kJ + -gamma 0 0 + # Id: 8704920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O + log_k 7.0073 + delta_h 0 kJ + -gamma 0 0 + # Id: 8714920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + NO3- = CdNO3+ + log_k 0.5 + delta_h -21 kJ + -gamma 0 0 + # Id: 1604920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2NO3- = Cd(NO3)2 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1604921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O + log_k 5.7613 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O + log_k 5.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614921 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cu+2 + NO3- = CuNO3+ + log_k 0.5 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 2314921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2NO3- = Cu(NO3)2 + log_k -0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + NO3- = ZnNO3+ + log_k 0.4 + delta_h -4.6 kJ + -gamma 0 0 + # Id: 9504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2NO3- = Zn(NO3)2 + log_k -0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9504922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + NO3- = AgNO3 + log_k -0.1 + delta_h 22.6 kJ + -gamma 0 0 + # Id: 204920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + NO3- = NiNO3+ + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5404921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + NO3- = CoNO3+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2NO3- = Co(NO3)2 + log_k 0.5085 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Fe+3 + NO3- = FeNO3+2 + log_k 1 + delta_h -37 kJ + -gamma 0 0 + # Id: 2814921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mn+2 + NO3- = MnNO3+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4704921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 2NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -1.6569 kJ + -gamma 0 0 + # Id: 4704920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O + log_k 8.2094 + delta_h -65.4378 kJ + -gamma 0 0 + # Id: 2114920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + NO3- = UO2NO3+ + log_k 0.3 + delta_h -12 kJ + -gamma 0 0 + # Id: 8934921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +VO2+ + NO3- = VO2NO3 + log_k -0.296 + delta_h 0 kJ + -gamma 0 0 + # Id: 9034920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Ca+2 + NO3- = CaNO3+ + log_k 0.5 + delta_h -5.4 kJ + -gamma 0 0 + # Id: 1504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + NO3- = SrNO3+ + log_k 0.6 + delta_h -10 kJ + -gamma 0 0 + # Id: 8004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + NO3- = BaNO3+ + log_k 0.7 + delta_h -13 kJ + -gamma 0 0 + # Id: 1004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + Cyanide- = HCyanide + log_k 9.21 + delta_h -43.63 kJ + -gamma 0 0 + # Id: 3301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + Cyanide- = CdCyanide+ + log_k 6.01 + delta_h -30 kJ + -gamma 0 0 + # Id: 1601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Cyanide- = Cd(Cyanide)2 + log_k 11.12 + delta_h -54.3 kJ + -gamma 0 0 + # Id: 1601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3Cyanide- = Cd(Cyanide)3- + log_k 15.65 + delta_h -90.3 kJ + -gamma 0 0 + # Id: 1601433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 4Cyanide- = Cd(Cyanide)4-2 + log_k 17.92 + delta_h -112 kJ + -gamma 0 0 + # Id: 1601434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O + log_k 23.194 + delta_h -136.72 kJ + -gamma 0 0 + # Id: 3611431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O + log_k 38.944 + delta_h 154.28 kJ + -gamma 0 0 + # Id: 3611432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O + log_k 42.504 + delta_h -262.72 kJ + -gamma 0 0 + # Id: 3611433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O + log_k 45.164 + delta_h -288.72 kJ + -gamma 0 0 + # Id: 3611434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+ + 2Cyanide- = Cu(Cyanide)2- + log_k 21.9145 + delta_h -121 kJ + -gamma 0 0 + # Id: 2301432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Cu+ + 3Cyanide- = Cu(Cyanide)3-2 + log_k 27.2145 + delta_h -167.4 kJ + -gamma 0 0 + # Id: 2301433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+ + 4Cyanide- = Cu(Cyanide)4-3 + log_k 28.7145 + delta_h -214.2 kJ + -gamma 0 0 + # Id: 2301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Cyanide- = Ag(Cyanide)2- + log_k 20.48 + delta_h -137 kJ + -gamma 0 0 + # Id: 201432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Cyanide- = Ag(Cyanide)3-2 + log_k 21.7 + delta_h -140 kJ + -gamma 0 0 + # Id: 201433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ + log_k -0.777 + delta_h 0 kJ + -gamma 0 0 + # Id: 201431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + 4Cyanide- = Ni(Cyanide)4-2 + log_k 30.2 + delta_h -180 kJ + -gamma 0 0 + # Id: 5401431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4- + log_k 36.0289 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401432 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4 + log_k 40.7434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+ + log_k 43.3434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401434 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Co+2 + 3Cyanide- = Co(Cyanide)3- + log_k 14.312 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Co+2 + 5Cyanide- = Co(Cyanide)5-3 + log_k 23 + delta_h -257 kJ + -gamma 0 0 + # Id: 2001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Fe+2 + 6Cyanide- = Fe(Cyanide)6-4 + log_k 35.4 + delta_h -358 kJ + -gamma 0 0 + # Id: 2801431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3 + log_k 39.71 + delta_h -356 kJ + -gamma 0 0 + # Id: 2801432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2 + log_k 42.11 + delta_h -352 kJ + -gamma 0 0 + # Id: 2801433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+3 + 6Cyanide- = Fe(Cyanide)6-3 + log_k 43.6 + delta_h -293 kJ + -gamma 0 0 + # Id: 2811431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2Fe+3 + 6Cyanide- = Fe2(Cyanide)6 + log_k 47.6355 + delta_h -218 kJ + -gamma 0 0 + # Id: 2811432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O + log_k 53.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901431 + # log K source: Ba1987 + # Delta H source: + #T and ionic strength: 0.00 25.0 +NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 + log_k 37.7 + delta_h -354 kJ + -gamma 0 0 + # Id: 4901431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3 + log_k 38.4 + delta_h -365.5 kJ + -gamma 0 0 + # Id: 8701432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6- + log_k 46.39 + delta_h -290 kJ + -gamma 0 0 + # Id: 4601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2 + log_k 39.21 + delta_h -346 kJ + -gamma 0 0 + # Id: 4601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6- + log_k 46.43 + delta_h -291 kJ + -gamma 0 0 + # Id: 1501431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2 + log_k 39.1 + delta_h -347 kJ + -gamma 0 0 + # Id: 1501432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6 + log_k 40.6 + delta_h -350.201 kJ + -gamma 0 0 + # Id: 1501433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- + log_k 46.45 + delta_h -292 kJ + -gamma 0 0 + # Id: 8001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2 + log_k 39.1 + delta_h -350 kJ + -gamma 0 0 + # Id: 8001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2 + log_k 39.19 + delta_h -342 kJ + -gamma 0 0 + # Id: 1001430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- + log_k 46.48 + delta_h -292 kJ + -gamma 0 0 + # Id: 1001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 + log_k 37.6 + delta_h -354 kJ + -gamma 0 0 + # Id: 5001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 + log_k 37.75 + delta_h -353.9 kJ + -gamma 0 0 + # Id: 4101433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2 + log_k 45.04 + delta_h -291 kJ + -gamma 0 0 + # Id: 4101430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + PO4-3 = HPO4-2 + log_k 12.375 + delta_h -15 kJ + -gamma 5 0 + # Id: 3305800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2H+ + PO4-3 = H2PO4- + log_k 19.573 + delta_h -18 kJ + -gamma 5.4 0 + # Id: 3305801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3H+ + PO4-3 = H3PO4 + log_k 21.721 + delta_h -10.1 kJ + -gamma 0 0 + # Id: 3305802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + PO4-3 = CoHPO4 + log_k 15.4128 + delta_h 0 kJ + -gamma 0 0 + # Id: 2005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Fe+2 + 2H+ + PO4-3 = FeH2PO4+ + log_k 22.273 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2805800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+2 + H+ + PO4-3 = FeHPO4 + log_k 15.975 + delta_h 0 kJ + -gamma 0 0 + # Id: 2805801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2H+ + PO4-3 = FeH2PO4+2 + log_k 23.8515 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2815801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Fe+3 + H+ + PO4-3 = FeHPO4+ + log_k 22.292 + delta_h -30.5432 kJ + -gamma 5.4 0 + # Id: 2815800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O + log_k 31.9068 + delta_h 0 kJ + -gamma 0 0 + # Id: 2115800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + PO4-3 + H+ = UHPO4+2 + log_k 24.443 + delta_h 31.38 kJ + -gamma 0 0 + # Id: 8915800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 2PO4-3 + 2H+ = U(HPO4)2 + log_k 46.833 + delta_h 7.1128 kJ + -gamma 0 0 + # Id: 8915801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 + log_k 67.564 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 8915802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 + log_k 88.483 + delta_h -110.876 kJ + -gamma 0 0 + # Id: 8915803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + H+ + PO4-3 = UO2HPO4 + log_k 19.655 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 8935800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 + log_k 42.988 + delta_h -47.6934 kJ + -gamma 0 0 + # Id: 8935801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2H+ + PO4-3 = UO2H2PO4+ + log_k 22.833 + delta_h -15.4808 kJ + -gamma 0 0 + # Id: 8935802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 + log_k 44.7 + delta_h -69.036 kJ + -gamma 0 0 + # Id: 8935803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -119.662 kJ + -gamma 0 0 + # Id: 8935804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + PO4-3 = UO2PO4- + log_k 13.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 8935805 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mg+2 + PO4-3 = MgPO4- + log_k 4.654 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 4605800 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.20 25.0 +Mg+2 + 2H+ + PO4-3 = MgH2PO4+ + log_k 21.2561 + delta_h -4.6861 kJ + -gamma 5.4 0 + # Id: 4605801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 37.0 +Mg+2 + H+ + PO4-3 = MgHPO4 + log_k 15.175 + delta_h -3 kJ + -gamma 0 0 + # Id: 4605802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H+ + PO4-3 = CaHPO4 + log_k 15.035 + delta_h -3 kJ + -gamma 0 0 + # Id: 1505800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + PO4-3 = CaPO4- + log_k 6.46 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 1505801 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ca+2 + 2H+ + PO4-3 = CaH2PO4+ + log_k 20.923 + delta_h -6 kJ + -gamma 5.4 0 + # Id: 1505802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + H+ + PO4-3 = SrHPO4 + log_k 14.8728 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Sr+2 + 2H+ + PO4-3 = SrH2PO4+ + log_k 20.4019 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Na+ + H+ + PO4-3 = NaHPO4- + log_k 13.445 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 5005800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +K+ + H+ + PO4-3 = KHPO4- + log_k 13.255 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 4105800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +H3AsO3 = AsO3-3 + 3H+ + log_k -34.744 + delta_h 84.726 kJ + -gamma 0 0 + # Id: 3300602 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = HAsO3-2 + 2H+ + log_k -21.33 + delta_h 59.4086 kJ + -gamma 0 0 + # Id: 3300601 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = H2AsO3- + H+ + log_k -9.29 + delta_h 27.41 kJ + -gamma 0 0 + # Id: 3300600 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +H3AsO3 + H+ = H4AsO3+ + log_k -0.305 + delta_h 0 kJ + -gamma 0 0 + # Id: 3300603 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO4 = AsO4-3 + 3H+ + log_k -20.7 + delta_h 12.9 kJ + -gamma 0 0 + # Id: 3300613 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3AsO4 = HAsO4-2 + 2H+ + log_k -9.2 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 3300612 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3AsO4 = H2AsO4- + H+ + log_k -2.24 + delta_h -7.1 kJ + -gamma 0 0 + # Id: 3300611 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sb(OH)3 + H2O = Sb(OH)4- + H+ + log_k -12.0429 + delta_h 69.8519 kJ + -gamma 0 0 + # Id: 7400020 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = Sb(OH)2+ + H2O + log_k 1.3853 + delta_h 0 kJ + -gamma 0 0 + # Id: 7403302 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 = HSbO2 + H2O + log_k -0.0105 + delta_h -0.13 kJ + -gamma 0 0 + # Id: 7400021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Sb(OH)3 = SbO2- + H2O + H+ + log_k -11.8011 + delta_h 70.1866 kJ + -gamma 0 0 + # Id: 7403301 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = SbO+ + 2H2O + log_k 0.9228 + delta_h 8.2425 kJ + -gamma 0 0 + # Id: 7403300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- = SbO3- + 3H2O + log_k 2.9319 + delta_h 0 kJ + -gamma 0 0 + # Id: 7410021 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- + 2H+ = SbO2+ + 4H2O + log_k 2.3895 + delta_h 0 kJ + -gamma 0 0 + # Id: 7413300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H+ + CO3-2 = HCO3- + log_k 10.329 + delta_h -14.6 kJ + -gamma 5.4 0 + # Id: 3301400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H+ + CO3-2 = H2CO3 + log_k 16.681 + delta_h -23.76 kJ + -gamma 0 0 + # Id: 3301401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2CO3-2 = Pb(CO3)2-2 + log_k 9.938 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Pb+2 + CO3-2 = PbCO3 + log_k 6.478 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Pb+2 + CO3-2 + H+ = PbHCO3+ + log_k 13.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001402 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + CO3-2 = ZnCO3 + log_k 4.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + H+ + CO3-2 = ZnHCO3+ + log_k 11.829 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O + log_k 18.272 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O + log_k 21.772 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O + log_k 22.542 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cd+2 + CO3-2 = CdCO3 + log_k 4.3578 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Cd+2 + H+ + CO3-2 = CdHCO3+ + log_k 10.6863 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 7.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Cu+2 + CO3-2 = CuCO3 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + H+ + CO3-2 = CuHCO3+ + log_k 12.129 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + CO3-2 = NiCO3 + log_k 4.5718 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Ni+2 + H+ + CO3-2 = NiHCO3+ + log_k 12.4199 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Co+2 + CO3-2 = CoCO3 + log_k 4.228 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Co+2 + H+ + CO3-2 = CoHCO3+ + log_k 12.2199 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Fe+2 + H+ + CO3-2 = FeHCO3+ + log_k 11.429 + delta_h 0 kJ + -gamma 6 0 + # Id: 2801400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + H+ + CO3-2 = MnHCO3+ + log_k 11.629 + delta_h -10.6 kJ + -gamma 5 0 + # Id: 4701400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +UO2+2 + CO3-2 = UO2CO3 + log_k 9.6 + delta_h 4 kJ + -gamma 0 0 + # Id: 8931400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 16.9 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.6 + delta_h -40 kJ + -gamma 0 0 + # Id: 8931402 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + CO3-2 = BeCO3 + log_k 6.2546 + delta_h 0 kJ + -gamma 0 0 + # Id: 1101401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Mg+2 + CO3-2 = MgCO3 + log_k 2.92 + delta_h 12 kJ + -gamma 0 0 + # Id: 4601400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mg+2 + H+ + CO3-2 = MgHCO3+ + log_k 11.339 + delta_h -10.6 kJ + -gamma 4 0 + # Id: 4601401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H+ + CO3-2 = CaHCO3+ + log_k 11.599 + delta_h 5.4 kJ + -gamma 6 0 + # Id: 1501400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +CO3-2 + Ca+2 = CaCO3 + log_k 3.2 + delta_h 16 kJ + -gamma 0 0 + # Id: 1501401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 20 kJ + -gamma 0 0 + # Id: 8001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + H+ + CO3-2 = SrHCO3+ + log_k 11.539 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 8001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 16 kJ + -gamma 0 0 + # Id: 1001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + H+ + CO3-2 = BaHCO3+ + log_k 11.309 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 1001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h -20.35 kJ + -gamma 5.4 0 + # Id: 5001400 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +Na+ + H+ + CO3-2 = NaHCO3 + log_k 10.079 + delta_h -28.3301 kJ + -gamma 0 0 + # Id: 5001401 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +H4SiO4 = H2SiO4-2 + 2H+ + log_k -23.04 + delta_h 61 kJ + -gamma 5.4 0 + # Id: 3307701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H4SiO4 = H3SiO4- + H+ + log_k -9.84 + delta_h 20 kJ + -gamma 4 0 + # Id: 3307700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ + log_k -1.9111 + delta_h 0 kJ + -gamma 0 0 + # Id: 8937700 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +H3BO3 = H2BO3- + H+ + log_k -9.236 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 3300900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H3BO3 = H5(BO3)2- + H+ + log_k -9.306 + delta_h 8.4 kJ + -gamma 2.5 0 + # Id: 3300901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +3H3BO3 = H8(BO3)3- + H+ + log_k -7.306 + delta_h 29.4 kJ + -gamma 2.5 0 + # Id: 3300902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + H3BO3 = AgH2BO3 + H+ + log_k -8.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 200901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mg+2 + H3BO3 = MgH2BO3+ + H+ + log_k -7.696 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 4600901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + H3BO3 = CaH2BO3+ + H+ + log_k -7.476 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1500901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + H3BO3 = SrH2BO3+ + H+ + log_k -7.686 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 8000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + H3BO3 = BaH2BO3+ + H+ + log_k -7.746 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + H3BO3 = NaH2BO3 + H+ + log_k -9.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 5000901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +CrO4-2 + H+ = HCrO4- + log_k 6.51 + delta_h 2 kJ + -gamma 0 0 + # Id: 2123300 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +CrO4-2 + 2H+ = H2CrO4 + log_k 6.4188 + delta_h 39 kJ + -gamma 0 0 + # Id: 2123301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +2CrO4-2 + 2H+ = Cr2O7-2 + H2O + log_k 14.56 + delta_h -15 kJ + -gamma 0 0 + # Id: 2123302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O + log_k 7.3086 + delta_h 0 kJ + -gamma 0 0 + # Id: 2121800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O + log_k 8.9937 + delta_h 0 kJ + -gamma 0 0 + # Id: 2127320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O + log_k 29.3634 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O + log_k 26.6806 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + Na+ = NaCrO4- + log_k 0.6963 + delta_h 0 kJ + -gamma 0 0 + # Id: 5002120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +K+ + CrO4-2 = KCrO4- + log_k 0.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 4102120 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +MoO4-2 + H+ = HMoO4- + log_k 4.2988 + delta_h 20 kJ + -gamma 0 0 + # Id: 3304801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +MoO4-2 + 2H+ = H2MoO4 + log_k 8.1636 + delta_h -26 kJ + -gamma 0 0 + # Id: 3304802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O + log_k 52.99 + delta_h -228 kJ + -gamma 0 0 + # Id: 3304803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O + log_k 59.3768 + delta_h -218 kJ + -gamma 0 0 + # Id: 3304804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O + log_k 64.159 + delta_h -215 kJ + -gamma 0 0 + # Id: 3304805 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O + log_k 67.405 + delta_h -217 kJ + -gamma 0 0 + # Id: 3304806 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O + log_k 54.9925 + delta_h 0 kJ + -gamma 0 0 + # Id: 304801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +MoO4-2 + 2Ag+ = Ag2MoO4 + log_k -0.4219 + delta_h -1.18 kJ + -gamma 0 0 + # Id: 204801 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +VO2+ + 2H2O = VO4-3 + 4H+ + log_k -30.2 + delta_h -25 kJ + -gamma 0 0 + # Id: 9033303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = HVO4-2 + 3H+ + log_k -15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = H2VO4- + 2H+ + log_k -7.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = H3VO4 + H+ + log_k -3.3 + delta_h 44.4759 kJ + -gamma 0 0 + # Id: 9033300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2VO2+ + 3H2O = V2O7-4 + 6H+ + log_k -31.24 + delta_h -28 kJ + -gamma 0 0 + # Id: 9030020 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2VO2+ + 3H2O = HV2O7-3 + 5H+ + log_k -20.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030021 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2VO2+ + 3H2O = H3V2O7- + 3H+ + log_k -3.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030022 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +3VO2+ + 3H2O = V3O9-3 + 6H+ + log_k -15.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030023 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4VO2+ + 4H2O = V4O12-4 + 8H+ + log_k -20.56 + delta_h -87 kJ + -gamma 0 0 + # Id: 9030024 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +10VO2+ + 8H2O = V10O28-6 + 16H+ + log_k -24.0943 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030025 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +10VO2+ + 8H2O = HV10O28-5 + 15H+ + log_k -15.9076 + delta_h 90.0397 kJ + -gamma 0 0 + # Id: 9030026 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +10VO2+ + 8H2O = H2V10O28-4 + 14H+ + log_k -10.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030027 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Benzoate- + H+ = H(Benzoate) + log_k 4.202 + delta_h -0.4602 kJ + -gamma 0 0 + # Id: 3309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Pb+2 = Pb(Benzoate)+ + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Al+3 = Al(Benzoate)+2 + log_k 2.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ + log_k -0.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309172 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Zn+2 = Zn(Benzoate)+ + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Cd+2 = Cd(Benzoate)+ + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Benzoate- + Cd+2 = Cd(Benzoate)2 + log_k 1.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609172 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Cu+2 = Cu(Benzoate)+ + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Ag+ = Ag(Benzoate) + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 209171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Ni+2 = Ni(Benzoate)+ + log_k 1.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Benzoate- = Co(Benzoate)+ + log_k 1.0537 + delta_h 12 kJ + -gamma 0 0 + # Id: 2009171 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 30.0 +Benzoate- + Mn+2 = Mn(Benzoate)+ + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Mg+2 = Mg(Benzoate)+ + log_k 1.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Ca+2 = Ca(Benzoate)+ + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Phenylacetate- + H+ = H(Phenylacetate) + log_k 4.31 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ + log_k 1.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ + log_k 1.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Phenylacetate- = Co(Phenylacetate)+ + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009181 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Phenylacetate- = Co(Phenylacetate)2 + log_k 0.4765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009182 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Isophthalate-2 + H+ = H(Isophthalate)- + log_k 4.5 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + 2H+ = H2(Isophthalate) + log_k 8 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Pb+2 = Pb(Isophthalate) + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 + log_k 4.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ + log_k 6.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Cd+2 = Cd(Isophthalate) + log_k 2.15 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ + log_k 5.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Ca+2 = Ca(Isophthalate) + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509200 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Ba+2 = Ba(Isophthalate) + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Diethylamine = H(Diethylamine)+ + log_k 10.933 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 3309551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Diethylamine = Zn(Diethylamine)+2 + log_k 2.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2 + log_k 5.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2 + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2 + log_k 9.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Diethylamine = Cd(Diethylamine)+2 + log_k 2.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2 + log_k 6.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2 + log_k 7.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ag+ + Diethylamine = Ag(Diethylamine)+ + log_k 2.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 209551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Diethylamine = Ag(Diethylamine)2+ + log_k 6.38 + delta_h -44.7688 kJ + -gamma 0 0 + # Id: 209552 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Diethylamine = Ni(Diethylamine)+2 + log_k 2.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2 + log_k 4.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2 + log_k 6.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2 + log_k 7.93 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2 + log_k 8.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409555 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Butylamine = H(Butylamine)+ + log_k 10.64 + delta_h -58.2831 kJ + -gamma 0 0 + # Id: 3309561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O + log_k 14.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O + log_k 24.24 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O + log_k 25.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619563 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O + log_k 26.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619564 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Butylamine = Ag(Butylamine)+ + log_k 3.42 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 209561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Butylamine = Ag(Butylamine)2+ + log_k 7.47 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 209562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Methylamine = H(Methylamine)+ + log_k 10.64 + delta_h -55.2288 kJ + -gamma 0 0 + # Id: 3309581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Methylamine = Cd(Methylamine)+2 + log_k 2.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Methylamine = Cd(Methylamine)2+2 + log_k 4.81 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 1609582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Methylamine = Cd(Methylamine)3+2 + log_k 5.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4Methylamine = Cd(Methylamine)4+2 + log_k 6.55 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 1609584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O + log_k 14.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O + log_k 23.96 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O + log_k 24.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O + log_k 24.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Methylamine = Cu(Methylamine)+2 + log_k 4.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Methylamine = Cu(Methylamine)2+2 + log_k 7.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Methylamine = Cu(Methylamine)3+2 + log_k 10.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Methylamine = Cu(Methylamine)4+2 + log_k 12.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Methylamine = Ag(Methylamine)+ + log_k 3.07 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Methylamine = Ag(Methylamine)2+ + log_k 6.89 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Methylamine = Ni(Methylamine)+2 + log_k 2.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Dimethylamine = H(Dimethylamine)+ + log_k 10.774 + delta_h -50.208 kJ + -gamma 0 0 + # Id: 3309591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+ + log_k 5.37 + delta_h -40.5848 kJ + -gamma 0 0 + # Id: 209591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 + log_k 1.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Hexylamine = H(Hexylamine)+ + log_k 10.63 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 3309611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Hexylamine = Ag(Hexylamine)+ + log_k 3.54 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 209611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Hexylamine = Ag(Hexylamine)2+ + log_k 7.55 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209612 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Ethylenediamine = H(Ethylenediamine)+ + log_k 9.928 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 3309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Ethylenediamine = H2(Ethylenediamine)+2 + log_k 16.776 + delta_h -95.3952 kJ + -gamma 0 0 + # Id: 3309632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 + log_k 5.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2 + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 + log_k 5.66 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 9509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2 + log_k 10.6 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 9509632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2 + log_k 13.9 + delta_h -71.5464 kJ + -gamma 0 0 + # Id: 9509633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 + log_k 5.41 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 1609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2 + log_k 9.9 + delta_h -55.6472 kJ + -gamma 0 0 + # Id: 1609632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2 + log_k 11.6 + delta_h -82.4248 kJ + -gamma 0 0 + # Id: 1609633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O + log_k 20.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O + log_k 29.3 + delta_h -173.218 kJ + -gamma 0 0 + # Id: 3619632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+ + log_k 11.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 + log_k 10.5 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 2319631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2 + log_k 19.6 + delta_h -105.437 kJ + -gamma 0 0 + # Id: 2319632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ + log_k 4.6 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+ + log_k 7.5 + delta_h -52.3 kJ + -gamma 0 0 + # Id: 209632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 + log_k 11.99 + delta_h -75.312 kJ + -gamma 0 0 + # Id: 209633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 209634 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2 + log_k 12.7 + delta_h -97.0688 kJ + -gamma 0 0 + # Id: 209635 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3 + log_k 24 + delta_h -150.206 kJ + -gamma 0 0 + # Id: 209636 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 + log_k 8.4 + delta_h -47.6976 kJ + -gamma 0 0 + # Id: 209637 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 + log_k 7.32 + delta_h -37.656 kJ + -gamma 0 0 + # Id: 5409631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2 + log_k 13.5 + delta_h -76.5672 kJ + -gamma 0 0 + # Id: 5409632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2 + log_k 17.6 + delta_h -117.152 kJ + -gamma 0 0 + # Id: 5409633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 + log_k 5.5 + delta_h -28 kJ + -gamma 0 0 + # Id: 2009631 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2 + log_k 10.1 + delta_h -58.5 kJ + -gamma 0 0 + # Id: 2009632 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2 + log_k 13.2 + delta_h -92.8 kJ + -gamma 0 0 + # Id: 2009633 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3 + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019631 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3 + log_k 48.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019632 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.50 30.0 +Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2 + log_k 7.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2 + log_k 10.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 + log_k 2.74 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 4709631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2 + log_k 4.8 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 4709632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O + log_k 22.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O + log_k 29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 + log_k 0.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 + log_k 0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Propylamine = H(Propylamine)+ + log_k 10.566 + delta_h -57.53 kJ + -gamma 0 0 + # Id: 3309641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Propylamine = Zn(Propylamine)+2 + log_k 2.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Propylamine = Zn(Propylamine)2+2 + log_k 4.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Propylamine = Zn(Propylamine)3+2 + log_k 7.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Propylamine = Zn(Propylamine)4+2 + log_k 9.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Propylamine = Cd(Propylamine)+2 + log_k 2.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Propylamine = Cd(Propylamine)2+2 + log_k 4.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Propylamine = Cd(Propylamine)3+2 + log_k 6.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ag+ + Propylamine = Ag(Propylamine)+ + log_k 3.45 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Propylamine = Ag(Propylamine)2+ + log_k 7.44 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209642 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Propylamine = Ni(Propylamine)+2 + log_k 2.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Propylamine = Ni(Propylamine)2+2 + log_k 5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Propylamine = Ni(Propylamine)3+2 + log_k 6.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Propylamine = Ni(Propylamine)4+2 + log_k 8.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Isopropylamine = H(Isopropylamine)+ + log_k 10.67 + delta_h -58.3668 kJ + -gamma 0 0 + # Id: 3309651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 + log_k 2.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2 + log_k 4.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2 + log_k 7.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2 + log_k 9.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2 + log_k 4.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2 + log_k 6.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O + log_k 14.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O + log_k 24.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Isopropylamine = Ag(Isopropylamine)+ + log_k 3.67 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 209651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+ + log_k 7.77 + delta_h -59.8312 kJ + -gamma 0 0 + # Id: 209652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 + log_k 2.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2 + log_k 6.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2 + log_k 7.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2 + log_k 8.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409655 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Trimethylamine = H(Trimethylamine)+ + log_k 9.8 + delta_h -36.8192 kJ + -gamma 0 0 + # Id: 3309661 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Trimethylamine = Ag(Trimethylamine)+ + log_k 1.701 + delta_h 0 kJ + -gamma 0 0 + # Id: 209661 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Citrate-3 = H(Citrate)-2 + log_k 6.396 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 3309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Citrate-3 = H2(Citrate)- + log_k 11.157 + delta_h 1.297 kJ + -gamma 0 0 + # Id: 3309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Citrate-3 = H3(Citrate) + log_k 14.285 + delta_h -2.7614 kJ + -gamma 0 0 + # Id: 3309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Citrate-3 = Pb(Citrate)- + log_k 7.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Citrate-3 = Pb(Citrate)2-4 + log_k 6.53 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Citrate-3 = Al(Citrate) + log_k 9.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Citrate-3 = Al(Citrate)2-3 + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Citrate-3 + H+ = AlH(Citrate)+ + log_k 12.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Citrate-3 = Tl(Citrate)-2 + log_k 1.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 = Zn(Citrate)- + log_k 6.21 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 9509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Citrate-3 = Zn(Citrate)2-4 + log_k 7.4 + delta_h 25.104 kJ + -gamma 0 0 + # Id: 9509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + H+ = ZnH(Citrate) + log_k 10.2 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 9509673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+ + log_k 12.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Citrate-3 = Cd(Citrate)- + log_k 4.98 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 1609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + H+ = CdH(Citrate) + log_k 9.44 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+ + log_k 12.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Citrate-3 = Cd(Citrate)2-4 + log_k 5.9 + delta_h 20.92 kJ + -gamma 0 0 + # Id: 1609674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O + log_k 18.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 = Cu(Citrate)- + log_k 7.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + 2Citrate-3 = Cu(Citrate)2-4 + log_k 8.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + Citrate-3 + H+ = CuH(Citrate) + log_k 10.87 + delta_h 11.7152 kJ + -gamma 0 0 + # Id: 2319673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2 + log_k 16.9 + delta_h 41.84 kJ + -gamma 0 0 + # Id: 2319675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 = Ni(Citrate)- + log_k 6.59 + delta_h 16.736 kJ + -gamma 0 0 + # Id: 5409671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + H+ = NiH(Citrate) + log_k 10.5 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 5409672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+ + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Citrate-3 = Ni(Citrate)2-4 + log_k 8.77 + delta_h 12.552 kJ + -gamma 0 0 + # Id: 5409674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3 + log_k 14.9 + delta_h 32.6352 kJ + -gamma 0 0 + # Id: 5409675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Citrate-3 = Co(Citrate)- + log_k 6.1867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + H+ + Citrate-3 = CoHCitrate + log_k 10.4438 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + 2H+ + Citrate-3 = CoH2Citrate+ + log_k 12.7859 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Citrate-3 = Fe(Citrate)- + log_k 6.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Citrate-3 + H+ = FeH(Citrate) + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Citrate-3 = Fe(Citrate) + log_k 13.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ + log_k 14.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Citrate-3 = Mn(Citrate)- + log_k 4.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + Citrate-3 + H+ = MnH(Citrate) + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Citrate-3 = Be(Citrate)- + log_k 5.534 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Be+2 + H+ + Citrate-3 = BeH(Citrate) + log_k 9.442 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Ca+2 + Citrate-3 = Ca(Citrate)- + log_k 4.87 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + H+ = CaH(Citrate) + log_k 9.26 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 1509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+ + log_k 12.257 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Citrate-3 = Mg(Citrate)- + log_k 4.89 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 4609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + H+ = MgH(Citrate) + log_k 8.91 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 4609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+ + log_k 12.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Sr+2 + Citrate-3 = Sr(Citrate)- + log_k 4.3367 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Sr+2 + H+ + Citrate-3 = SrH(Citrate) + log_k 8.9738 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+ + log_k 12.4859 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Citrate-3 = Ba(Citrate)- + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + H+ = BaH(Citrate) + log_k 8.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+ + log_k 12.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Citrate-3 = Na(Citrate)-2 + log_k 1.03 + delta_h -2.8033 kJ + -gamma 0 0 + # Id: 5009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Na+ + Citrate-3 = Na2(Citrate)- + log_k 1.5 + delta_h -5.1045 kJ + -gamma 0 0 + # Id: 5009672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Na+ + Citrate-3 + H+ = NaH(Citrate)- + log_k 6.45 + delta_h -3.5982 kJ + -gamma 0 0 + # Id: 5009673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +K+ + Citrate-3 = K(Citrate)-2 + log_k 1.1 + delta_h 5.4392 kJ + -gamma 0 0 + # Id: 4109671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Nta-3 = H(Nta)-2 + log_k 10.278 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 3309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Nta-3 = H2(Nta)- + log_k 13.22 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 3309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Nta-3 = H3(Nta) + log_k 15.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4H+ + Nta-3 = H4(Nta)+ + log_k 16.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Nta-3 = Pb(Nta)- + log_k 12.7 + delta_h -15.8992 kJ + -gamma 0 0 + # Id: 6009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Nta-3 + H+ = PbH(Nta) + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 = Al(Nta) + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 + H+ = AlH(Nta)+ + log_k 15.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ + log_k 8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Nta-3 = Tl(Nta)-2 + log_k 5.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Nta-3 = Zn(Nta)- + log_k 11.95 + delta_h -3.7656 kJ + -gamma 0 0 + # Id: 9509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Nta-3 = Zn(Nta)2-4 + log_k 14.88 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 9509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ + log_k 1.46 + delta_h 46.4424 kJ + -gamma 0 0 + # Id: 9509683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Nta-3 = Cd(Nta)- + log_k 11.07 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 1609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Nta-3 = Cd(Nta)2-4 + log_k 15.03 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ + log_k -0.61 + delta_h 29.288 kJ + -gamma 0 0 + # Id: 1609683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O + log_k 21.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 = Cu(Nta)- + log_k 14.4 + delta_h -7.9496 kJ + -gamma 0 0 + # Id: 2319681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Nta-3 = Cu(Nta)2-4 + log_k 18.1 + delta_h -37.2376 kJ + -gamma 0 0 + # Id: 2319682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 + H+ = CuH(Nta) + log_k 16.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ + log_k 4.8 + delta_h 25.5224 kJ + -gamma 0 0 + # Id: 2319684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Nta-3 = Ag(Nta)-2 + log_k 6 + delta_h -26.3592 kJ + -gamma 0 0 + # Id: 209681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Nta-3 = Ni(Nta)- + log_k 12.79 + delta_h -10.0416 kJ + -gamma 0 0 + # Id: 5409681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Nta-3 = Ni(Nta)2-4 + log_k 16.96 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 5409682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ + log_k 1.5 + delta_h 15.0624 kJ + -gamma 0 0 + # Id: 5409683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Nta-3 = Co(Nta)- + log_k 11.6667 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 2009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Nta-3 = Co(Nta)2-4 + log_k 14.9734 + delta_h -20 kJ + -gamma 0 0 + # Id: 2009682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ + log_k 0.4378 + delta_h 45.6 kJ + -gamma 0 0 + # Id: 2009683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Fe+2 + Nta-3 = Fe(Nta)- + log_k 10.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Nta-3 = Fe(Nta)2-4 + log_k 12.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Nta-3 + H+ = FeH(Nta) + log_k 12.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ + log_k -1.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Nta-3 = Fe(Nta) + log_k 17.8 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 2819681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2Nta-3 = Fe(Nta)2-3 + log_k 25.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Nta-3 = Mn(Nta)- + log_k 8.573 + delta_h 5.8576 kJ + -gamma 0 0 + # Id: 4709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Nta-3 = Mn(Nta)2-4 + log_k 11.58 + delta_h -17.1544 kJ + -gamma 0 0 + # Id: 4709682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119681 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O + log_k 29.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119682 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O + log_k 19.5434 + delta_h -69 kJ + -gamma 0 0 + # Id: 4809681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O + log_k 23.3954 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O + log_k 25.3534 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Be+2 + Nta-3 = Be(Nta)- + log_k 9.0767 + delta_h 25 kJ + -gamma 0 0 + # Id: 1109681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Mg+2 + Nta-3 = Mg(Nta)- + log_k 6.5 + delta_h 17.9912 kJ + -gamma 0 0 + # Id: 4609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Nta-3 = Ca(Nta)- + log_k 7.608 + delta_h -5.6902 kJ + -gamma 0 0 + # Id: 1509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + 2Nta-3 = Ca(Nta)2-4 + log_k 8.81 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 1509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Nta-3 = Sr(Nta)- + log_k 6.2767 + delta_h -2.2 kJ + -gamma 0 0 + # Id: 8009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ba+2 + Nta-3 = Ba(Nta)- + log_k 5.875 + delta_h -6.025 kJ + -gamma 0 0 + # Id: 1009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Edta-4 = H(Edta)-3 + log_k 10.948 + delta_h -23.4304 kJ + -gamma 0 0 + # Id: 3309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Edta-4 = H2(Edta)-2 + log_k 17.221 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Edta-4 = H3(Edta)- + log_k 20.34 + delta_h -35.564 kJ + -gamma 0 0 + # Id: 3309693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4H+ + Edta-4 = H4(Edta) + log_k 22.5 + delta_h -34.3088 kJ + -gamma 0 0 + # Id: 3309694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +5H+ + Edta-4 = H5(Edta)+ + log_k 24 + delta_h -32.2168 kJ + -gamma 0 0 + # Id: 3309695 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O + log_k 27.026 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O + log_k 29.934 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O + log_k 31.638 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Pb+2 + Edta-4 = Pb(Edta)-2 + log_k 19.8 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 6009691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + H+ = PbH(Edta)- + log_k 23 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + 2H+ = PbH2(Edta) + log_k 24.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 = Al(Edta)- + log_k 19.1 + delta_h 52.7184 kJ + -gamma 0 0 + # Id: 309690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 + H+ = AlH(Edta) + log_k 21.8 + delta_h 36.4008 kJ + -gamma 0 0 + # Id: 309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ + log_k 12.8 + delta_h 73.6384 kJ + -gamma 0 0 + # Id: 309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Edta-4 = Tl(Edta)-3 + log_k 7.27 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 8709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Edta-4 + H+ = TlH(Edta)-2 + log_k 13.68 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 = Zn(Edta)-2 + log_k 18 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 9509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 + H+ = ZnH(Edta)- + log_k 21.4 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 9509692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ + log_k 5.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Edta-4 = Cd(Edta)-2 + log_k 18.2 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Edta-4 + H+ = CdH(Edta)- + log_k 21.5 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 1609692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O + log_k 29.3 + delta_h -125.102 kJ + -gamma 0 0 + # Id: 3619691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O + log_k 32.9 + delta_h -128.449 kJ + -gamma 0 0 + # Id: 3619692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 = Cu(Edta)-2 + log_k 20.5 + delta_h -34.7272 kJ + -gamma 0 0 + # Id: 2319691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + H+ = CuH(Edta)- + log_k 24 + delta_h -43.0952 kJ + -gamma 0 0 + # Id: 2319692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + 2H+ = CuH2(Edta) + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Edta-4 = Ag(Edta)-3 + log_k 8.08 + delta_h -31.38 kJ + -gamma 0 0 + # Id: 209691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Edta-4 + H+ = AgH(Edta)-2 + log_k 15.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 209693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + Edta-4 = Ni(Edta)-2 + log_k 20.1 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Edta-4 + H+ = NiH(Edta)- + log_k 23.6 + delta_h -38.4928 kJ + -gamma 0 0 + # Id: 5409692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ + log_k 7.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Edta-4 = Co(Edta)-2 + log_k 18.1657 + delta_h -15 kJ + -gamma 0 0 + # Id: 2009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Edta-4 + H+ = CoH(Edta)- + log_k 21.5946 + delta_h -22.9 kJ + -gamma 0 0 + # Id: 2009692 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Edta-4 + 2H+ = CoH2(Edta) + log_k 23.4986 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Co+3 + Edta-4 = Co(Edta)- + log_k 43.9735 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+3 + Edta-4 + H+ = CoH(Edta) + log_k 47.168 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Edta-4 = Fe(Edta)-2 + log_k 16 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 2809690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Edta-4 + H+ = FeH(Edta)- + log_k 19.06 + delta_h -27.6144 kJ + -gamma 0 0 + # Id: 2809691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+ + log_k -4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+3 + Edta-4 = Fe(Edta)- + log_k 27.7 + delta_h -11.2968 kJ + -gamma 0 0 + # Id: 2819690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + H+ = FeH(Edta) + log_k 29.2 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 2819691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ + log_k 19.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+ + log_k 9.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + Edta-4 = Mn(Edta)-2 + log_k 15.6 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 4709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Edta-4 + H+ = MnH(Edta)- + log_k 19.1 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 4709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr+2 + Edta-4 = Cr(Edta)-2 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr+2 + Edta-4 + H+ = CrH(Edta)- + log_k 19.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O + log_k 35.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O + log_k 37.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O + log_k 27.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Edta-4 = Be(Edta)-2 + log_k 11.4157 + delta_h 41 kJ + -gamma 0 0 + # Id: 1109691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Mg+2 + Edta-4 = Mg(Edta)-2 + log_k 10.57 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 4609690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Edta-4 + H+ = MgH(Edta)- + log_k 14.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Edta-4 = Ca(Edta)-2 + log_k 12.42 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 1509690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Edta-4 + H+ = CaH(Edta)- + log_k 15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Edta-4 = Sr(Edta)-2 + log_k 10.4357 + delta_h -17 kJ + -gamma 0 0 + # Id: 8009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Sr+2 + Edta-4 + H+ = SrH(Edta)- + log_k 14.7946 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Ba+2 + Edta-4 = Ba(Edta)-2 + log_k 7.72 + delta_h -20.5016 kJ + -gamma 0 0 + # Id: 1009691 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Na+ + Edta-4 = Na(Edta)-3 + log_k 2.7 + delta_h -5.8576 kJ + -gamma 0 0 + # Id: 5009690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Edta-4 = K(Edta)-3 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Propionate- = H(Propionate) + log_k 4.874 + delta_h 0.66 kJ + -gamma 0 0 + # Id: 3309711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + Propionate- = Pb(Propionate)+ + log_k 2.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.00 35.0 +Pb+2 + 2Propionate- = Pb(Propionate)2 + log_k 3.1765 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Zn+2 + Propionate- = Zn(Propionate)+ + log_k 1.4389 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Zn+2 + 2Propionate- = Zn(Propionate)2 + log_k 1.842 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Cd+2 + Propionate- = Cd(Propionate)+ + log_k 1.598 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Cd+2 + 2Propionate- = Cd(Propionate)2 + log_k 2.472 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O + log_k 10.594 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cu+2 + Propionate- = Cu(Propionate)+ + log_k 2.22 + delta_h 4.1 kJ + -gamma 0 0 + # Id: 2319711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Propionate- = Cu(Propionate)2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ni+2 + Propionate- = Ni(Propionate)+ + log_k 0.908 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 1.00 25.0 +Co+2 + Propionate- = Co(Propionate)+ + log_k 0.671 + delta_h 4.6 kJ + -gamma 0 0 + # Id: 2009711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Propionate- = Co(Propionate)2 + log_k 0.5565 + delta_h 16 kJ + -gamma 0 0 + # Id: 2009712 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Fe+3 + Propionate- = Fe(Propionate)+2 + log_k 4.012 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O + log_k 15.0773 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O + log_k 17.9563 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O + log_k 20.8858 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119713 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Mg+2 + Propionate- = Mg(Propionate)+ + log_k 0.9689 + delta_h 4.2677 kJ + -gamma 0 0 + # Id: 4609710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ca+2 + Propionate- = Ca(Propionate)+ + log_k 0.9289 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Sr+2 + Propionate- = Sr(Propionate)+ + log_k 0.8589 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Propionate- = Ba(Propionate)+ + log_k 0.7689 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ba+2 + 2Propionate- = Ba(Propionate)2 + log_k 0.9834 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +H+ + Butyrate- = H(Butyrate) + log_k 4.819 + delta_h 2.8 kJ + -gamma 0 0 + # Id: 3309721 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + Butyrate- = Pb(Butyrate)+ + log_k 2.101 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Zn+2 + Butyrate- = Zn(Butyrate)+ + log_k 1.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O + log_k 10.3529 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Cu+2 + Butyrate- = Cu(Butyrate)+ + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ni+2 + Butyrate- = Ni(Butyrate)+ + log_k 0.691 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Co+2 + Butyrate- = Co(Butyrate)+ + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Butyrate- = Co(Butyrate)2 + log_k 0.7765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009722 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Mg+2 + Butyrate- = Mg(Butyrate)+ + log_k 0.9589 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ca+2 + Butyrate- = Ca(Butyrate)+ + log_k 0.9389 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Sr+2 + Butyrate- = Sr(Butyrate)+ + log_k 0.7889 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Butyrate- = Ba(Butyrate)+ + log_k 0.7389 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ba+2 + 2Butyrate- = Ba(Butyrate)2 + log_k 0.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009722 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Isobutyrate- = H(Isobutyrate) + log_k 4.849 + delta_h 3.2217 kJ + -gamma 0 0 + # Id: 3309731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ + log_k 2.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319732 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ + log_k 0.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509731 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Two_picoline = H(Two_picoline)+ + log_k 5.95 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 3309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Two_picoline = Cu(Two_picoline)+2 + log_k 1.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2 + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Two_picoline = Cu(Two_picoline)+ + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Two_picoline = Cu(Two_picoline)2+ + log_k 7.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Two_picoline = Cu(Two_picoline)3+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309803 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Two_picoline = Ag(Two_picoline)+ + log_k 2.32 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 209801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Two_picoline = Ag(Two_picoline)2+ + log_k 4.68 + delta_h -42.6768 kJ + -gamma 0 0 + # Id: 209802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Two_picoline = Ni(Two_picoline)+2 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Three_picoline = H(Three_picoline)+ + log_k 5.7 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 3309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Three_picoline = Zn(Three_picoline)+2 + log_k 1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2 + log_k 2.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2 + log_k 2.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Three_picoline = Cd(Three_picoline)+2 + log_k 1.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609811 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609812 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2 + log_k 3.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Three_picoline = Cu(Three_picoline)+ + log_k 5.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Three_picoline = Cu(Three_picoline)2+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Three_picoline = Cu(Three_picoline)3+ + log_k 8.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4Three_picoline = Cu(Three_picoline)4+ + log_k 9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Three_picoline = Cu(Three_picoline)+2 + log_k 2.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2 + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2 + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2 + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Three_picoline = Ag(Three_picoline)+ + log_k 2.2 + delta_h -21.7568 kJ + -gamma 0 0 + # Id: 209811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Three_picoline = Ag(Three_picoline)2+ + log_k 4.46 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 209812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Three_picoline = Ni(Three_picoline)+2 + log_k 1.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Three_picoline = Co(Three_picoline)+2 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009811 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 2Three_picoline = Co(Three_picoline)2+2 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009812 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 3Three_picoline = Co(Three_picoline)3+2 + log_k 2.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009813 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +H+ + Four_picoline = H(Four_picoline)+ + log_k 6.03 + delta_h -25.3132 kJ + -gamma 0 0 + # Id: 3309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Four_picoline = Zn(Four_picoline)+2 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2 + log_k 2.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Four_picoline = Cd(Four_picoline)+2 + log_k 1.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609821 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2 + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609822 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2 + log_k 3.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609823 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Four_picoline = Cu(Four_picoline)+ + log_k 5.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Four_picoline = Cu(Four_picoline)2+ + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Four_picoline = Cu(Four_picoline)3+ + log_k 8.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4Four_picoline = Cu(Four_picoline)4+ + log_k 9.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Four_picoline = Cu(Four_picoline)+2 + log_k 2.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2 + log_k 5.16 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2 + log_k 8.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2 + log_k 8.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319825 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Four_picoline = Ag(Four_picoline)+ + log_k 2.03 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 209821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Four_picoline = Ag(Four_picoline)2+ + log_k 4.39 + delta_h -53.5552 kJ + -gamma 0 0 + # Id: 209822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Four_picoline = Ni(Four_picoline)+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2 + log_k 3.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2 + log_k 4.34 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2 + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Four_picoline = Co(Four_picoline)+2 + log_k 1.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009821 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 2Four_picoline = Co(Four_picoline)2+2 + log_k 2.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009822 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 3Four_picoline = Co(Four_picoline)3+2 + log_k 2.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009823 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 4Four_picoline = Co(Four_picoline)4+2 + log_k 3.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009824 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +H+ + Formate- = H(Formate) + log_k 3.745 + delta_h 0.1674 kJ + -gamma 0 0 + # Id: 3309831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Formate- = Pb(Formate)+ + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + Formate- = Zn(Formate)+ + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Formate- = Cd(Formate)+ + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Formate- = Cu(Formate)+ + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Formate- = Ni(Formate)+ + log_k 1.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Formate- = Co(Formate)+ + log_k 1.209 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009831 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 30.0 +Co+2 + 2Formate- = Co(Formate)2 + log_k 1.1365 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009832 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Cr+2 + Formate- = Cr(Formate)+ + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Formate- = Mg(Formate)+ + log_k 1.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Formate- = Ca(Formate)+ + log_k 1.43 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 1509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Formate- = Sr(Formate)+ + log_k 1.39 + delta_h 4 kJ + -gamma 0 0 + # Id: 8009831 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Formate- = Ba(Formate)+ + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Isovalerate- = H(Isovalerate) + log_k 4.781 + delta_h 4.5606 kJ + -gamma 0 0 + # Id: 3309841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isovalerate- = Zn(Isovalerate)+ + log_k 1.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Isovalerate- = Cu(Isovalerate)+ + log_k 2.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Isovalerate- = Ca(Isovalerate)+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509841 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Valerate- = H(Valerate) + log_k 4.843 + delta_h 2.887 kJ + -gamma 0 0 + # Id: 3309851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Valerate- = Cu(Valerate)+ + log_k 2.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Valerate- = Ca(Valerate)+ + log_k 0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ba+2 + Valerate- = Ba(Valerate)+ + log_k -0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Acetate- = H(Acetate) + log_k 4.757 + delta_h 0.41 kJ + -gamma 0 0 + # Id: 3309921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O + log_k 10.0213 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O + log_k 12.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O + log_k 13.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909923 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Pb+2 + Acetate- = Pb(Acetate)+ + log_k 2.68 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 6009921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Acetate- = Pb(Acetate)2 + log_k 4.08 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 6009922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + Acetate- = Tl(Acetate) + log_k -0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Zn+2 + Acetate- = Zn(Acetate)+ + log_k 1.58 + delta_h 8.3 kJ + -gamma 0 0 + # Id: 9509921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Acetate- = Zn(Acetate)2 + log_k 2.6434 + delta_h 22 kJ + -gamma 0 0 + # Id: 9509922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Cd+2 + Acetate- = Cd(Acetate)+ + log_k 1.93 + delta_h 9.6 kJ + -gamma 0 0 + # Id: 1609921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Acetate- = Cd(Acetate)2 + log_k 2.86 + delta_h 15 kJ + -gamma 0 0 + # Id: 1609922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O + log_k 10.494 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O + log_k 13.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619921 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 3.00 25.0 +Cu+2 + Acetate- = Cu(Acetate)+ + log_k 2.21 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 2319921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Acetate- = Cu(Acetate)2 + log_k 3.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 2319922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3Acetate- = Cu(Acetate)3- + log_k 3.9434 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2319923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ag+ + Acetate- = Ag(Acetate) + log_k 0.73 + delta_h 3 kJ + -gamma 0 0 + # Id: 209921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Acetate- = Ag(Acetate)2- + log_k 0.64 + delta_h 3 kJ + -gamma 0 0 + # Id: 209922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + Acetate- = Ni(Acetate)+ + log_k 1.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 5409921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2Acetate- = Ni(Acetate)2 + log_k 2.1 + delta_h 10 kJ + -gamma 0 0 + # Id: 5409922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + Acetate- = Co(Acetate)+ + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Acetate- = Co(Acetate)2 + log_k 0.7565 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Fe+2 + Acetate- = Fe(Acetate)+ + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Fe+3 + Acetate- = Fe(Acetate)+2 + log_k 4.0234 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+3 + 2Acetate- = Fe(Acetate)2+ + log_k 7.5723 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+3 + 3Acetate- = Fe(Acetate)3 + log_k 9.5867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Mn+2 + Acetate- = Mn(Acetate)+ + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr+2 + Acetate- = Cr(Acetate)+ + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr+2 + 2Acetate- = Cr(Acetate)2 + log_k 2.92 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O + log_k 15.0073 + delta_h -125.62 kJ + -gamma 0 0 + # Id: 2119921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O + log_k 17.9963 + delta_h -117.62 kJ + -gamma 0 0 + # Id: 2119922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O + log_k 20.7858 + delta_h -96.62 kJ + -gamma 0 0 + # Id: 2119923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + Acetate- = Be(Acetate)+ + log_k 2.0489 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Acetate- = Be(Acetate)2 + log_k 3.0034 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Acetate- = Mg(Acetate)+ + log_k 1.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ca+2 + Acetate- = Ca(Acetate)+ + log_k 1.18 + delta_h 4 kJ + -gamma 0 0 + # Id: 1509920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + Acetate- = Sr(Acetate)+ + log_k 1.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ba+2 + Acetate- = Ba(Acetate)+ + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Na+ + Acetate- = Na(Acetate) + log_k -0.18 + delta_h 12 kJ + -gamma 0 0 + # Id: 5009920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Acetate- = K(Acetate) + log_k -0.1955 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +H+ + Tartarate-2 = H(Tartarate)- + log_k 4.366 + delta_h -0.7531 kJ + -gamma 0 0 + # Id: 3309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Tartarate-2 = H2(Tartarate) + log_k 7.402 + delta_h -3.6819 kJ + -gamma 0 0 + # Id: 3309932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O + log_k 13.1518 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Pb+2 + Tartarate-2 = Pb(Tartarate) + log_k 3.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Tartarate-2 = Al(Tartarate)2- + log_k 9.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Tartarate-2 = Tl(Tartarate)- + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Tartarate-2 + H+ = TlH(Tartarate) + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Tartarate-2 = Zn(Tartarate) + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2 + log_k 5.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ + log_k 5.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509933 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Tartarate-2 = Cd(Tartarate) + log_k 2.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O + log_k 14 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Tartarate-2 = Cu(Tartarate) + log_k 3.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ + log_k 6.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Tartarate-2 = Ni(Tartarate) + log_k 3.46 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ + log_k 5.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Tartarate-2 = Co(Tartarate) + log_k 3.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Tartarate-2 = Co(Tartarate)2-2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ + log_k 5.754 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009933 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Fe+2 + Tartarate-2 = Fe(Tartarate) + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Tartarate-2 = Fe(Tartarate)+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Tartarate-2 = Mn(Tartarate) + log_k 3.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ + log_k 6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Tartarate-2 = Mg(Tartarate) + log_k 2.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Tartarate-2 = Be(Tartarate) + log_k 2.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Be+2 + 2Tartarate-2 = Be(Tartarate)2-2 + log_k 4.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Ca+2 + Tartarate-2 = Ca(Tartarate) + log_k 2.8 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ + log_k 5.86 + delta_h -9.1211 kJ + -gamma 0 0 + # Id: 1509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Tartarate-2 = Sr(Tartarate) + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 20.0 +Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ + log_k 5.8949 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Tartarate-2 = Ba(Tartarate) + log_k 2.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ + log_k 5.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Tartarate-2 = Na(Tartarate)- + log_k 0.9 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 5009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Tartarate-2 + H+ = NaH(Tartarate) + log_k 4.58 + delta_h -2.8451 kJ + -gamma 0 0 + # Id: 5009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Tartarate-2 = K(Tartarate)- + log_k 0.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Glycine- = H(Glycine) + log_k 9.778 + delta_h -44.3504 kJ + -gamma 0 0 + # Id: 3309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Glycine- = H2(Glycine)+ + log_k 12.128 + delta_h -48.4507 kJ + -gamma 0 0 + # Id: 3309942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Glycine- = Pb(Glycine)+ + log_k 5.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2Glycine- = Pb(Glycine)2 + log_k 8.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Tl+ + Glycine- = Tl(Glycine) + log_k 1.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Glycine- = Zn(Glycine)+ + log_k 5.38 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 9509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Glycine- = Zn(Glycine)2 + log_k 9.81 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 9509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Glycine- = Zn(Glycine)3- + log_k 12.3 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 9509943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Glycine- = Cd(Glycine)+ + log_k 4.69 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 1609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Glycine- = Cd(Glycine)2 + log_k 8.4 + delta_h -22.5936 kJ + -gamma 0 0 + # Id: 1609942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Glycine- = Cd(Glycine)3- + log_k 10.7 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1609943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O + log_k 17 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O + log_k 25.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+ + 2Glycine- = Cu(Glycine)2- + log_k 10.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Glycine- = Cu(Glycine)+ + log_k 8.57 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 2319941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Glycine- = Cu(Glycine)2 + log_k 15.7 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 2319942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Glycine- = Ag(Glycine) + log_k 3.51 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 209941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Glycine- = Ag(Glycine)2- + log_k 6.89 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 209942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Glycine- = Ni(Glycine)+ + log_k 6.15 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 5409941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Glycine- = Ni(Glycine)2 + log_k 11.12 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 5409942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Glycine- = Ni(Glycine)3- + log_k 14.63 + delta_h -62.3416 kJ + -gamma 0 0 + # Id: 5409943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Glycine- = Co(Glycine)+ + log_k 5.07 + delta_h -12 kJ + -gamma 0 0 + # Id: 2009941 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Glycine- = Co(Glycine)2 + log_k 9.07 + delta_h -26 kJ + -gamma 0 0 + # Id: 2009942 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + 3Glycine- = Co(Glycine)3- + log_k 11.6 + delta_h -41 kJ + -gamma 0 0 + # Id: 2009943 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ + log_k -5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009944 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Fe+2 + Glycine- = Fe(Glycine)+ + log_k 4.31 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 2809941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Glycine- = Fe(Glycine)2 + log_k 8.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Glycine- = Fe(Glycine)+2 + log_k 9.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Glycine- + H+ = FeH(Glycine)+3 + log_k 11.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Glycine- = Mn(Glycine)+ + log_k 3.19 + delta_h -1.2552 kJ + -gamma 0 0 + # Id: 4709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Glycine- = Mn(Glycine)2 + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O + log_k 18.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O + log_k 25.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O + log_k 31.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Glycine- = Mg(Glycine)+ + log_k 2.08 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glycine- = Ca(Glycine)+ + log_k 1.39 + delta_h -4.184 kJ + -gamma 0 0 + # Id: 1509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glycine- + H+ = CaH(Glycine)+2 + log_k 10.1 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Glycine- = Sr(Glycine)+ + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009941 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ba+2 + Glycine- = Ba(Glycine)+ + log_k 0.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Salicylate-2 = H(Salicylate)- + log_k 13.7 + delta_h -35.7732 kJ + -gamma 0 0 + # Id: 3309951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Salicylate-2 = H2(Salicylate) + log_k 16.8 + delta_h -38.7857 kJ + -gamma 0 0 + # Id: 3309952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Salicylate-2 = Zn(Salicylate) + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ + log_k 15.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Salicylate-2 = Cd(Salicylate) + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ + log_k 16 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Salicylate-2 = Cu(Salicylate) + log_k 11.3 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 2319951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2 + log_k 19.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319953 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Salicylate-2 = Ni(Salicylate) + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2 + log_k 12.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Salicylate-2 = Co(Salicylate) + log_k 7.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009951 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Co+2 + 2Salicylate-2 = Co(Salicylate)2-2 + log_k 11.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Salicylate-2 = Fe(Salicylate) + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2 + log_k 11.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Salicylate-2 = Fe(Salicylate)+ + log_k 17.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2Salicylate-2 = Fe(Salicylate)2- + log_k 29.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Salicylate-2 = Mn(Salicylate) + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2 + log_k 10.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Salicylate-2 = Be(Salicylate) + log_k 13.3889 + delta_h -31.7732 kJ + -gamma 0 0 + # Id: 1109951 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Salicylate-2 = Be(Salicylate)2-2 + log_k 23.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Salicylate-2 = Mg(Salicylate) + log_k 5.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ca+2 + Salicylate-2 = Ca(Salicylate) + log_k 4.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ + log_k 14.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ + log_k 13.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Glutamate-2 = H(Glutamate)- + log_k 9.96 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Glutamate-2 = H2(Glutamate) + log_k 14.26 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 3309962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Glutamate-2 = H3(Glutamate)+ + log_k 16.42 + delta_h -46.8608 kJ + -gamma 0 0 + # Id: 3309963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Glutamate-2 = Pb(Glutamate) + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2 + log_k 8.61 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ + log_k 14.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 + log_k 13.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Glutamate-2 = Zn(Glutamate) + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2 + log_k 9.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4 + log_k 9.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Glutamate-2 = Cd(Glutamate) + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2 + log_k 7.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O + log_k 19.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + Glutamate-2 = Cu(Glutamate) + log_k 9.17 + delta_h -20.92 kJ + -gamma 0 0 + # Id: 2319961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2 + log_k 15.78 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 2319962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ + log_k 13.3 + delta_h -28.0328 kJ + -gamma 0 0 + # Id: 2319963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Glutamate-2 = Ag(Glutamate)- + log_k 4.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 209961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3 + log_k 7.36 + delta_h 0 kJ + -gamma 0 0 + # Id: 209962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Ag+ + Glutamate-2 = Ag2(Glutamate) + log_k 3.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 209963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Glutamate-2 = Ni(Glutamate) + log_k 6.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2 + log_k 10.7 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Glutamate-2 = Co(Glutamate) + log_k 5.4178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Glutamate-2 = Co(Glutamate)2-2 + log_k 8.7178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009962 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mn+2 + Glutamate-2 = Mn(Glutamate) + log_k 4.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2 + log_k 8.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O + log_k 22.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O + log_k 30.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O + log_k 25.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Glutamate-2 = Mg(Glutamate) + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glutamate-2 = Ca(Glutamate) + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ + log_k 11.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Glutamate-2 = Sr(Glutamate) + log_k 2.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Glutamate-2 = Ba(Glutamate) + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Phthalate-2 = H(Phthalate)- + log_k 5.408 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Phthalate-2 = H2(Phthalate) + log_k 8.358 + delta_h 4.8534 kJ + -gamma 0 0 + # Id: 3309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Phthalate-2 = Pb(Phthalate) + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2 + log_k 4.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ + log_k 6.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Phthalate-2 = Al(Phthalate)+ + log_k 4.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Phthalate-2 = Al(Phthalate)2- + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Phthalate-2 = Zn(Phthalate) + log_k 2.91 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 9509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Phthalate-2 = Cd(Phthalate) + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Phthalate-2 = Cu(Phthalate) + log_k 4.02 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 2319971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ + log_k 7.1 + delta_h 3.8493 kJ + -gamma 0 0 + # Id: 2319970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2 + log_k 5.3 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 2319972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Phthalate-2 = Ni(Phthalate) + log_k 2.95 + delta_h 7.5312 kJ + -gamma 0 0 + # Id: 5409971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Phthalate-2 = Co(Phthalate) + log_k 2.83 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 2009971 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ + log_k 7.227 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Mn+2 + Phthalate-2 = Mn(Phthalate) + log_k 2.74 + delta_h 10.0416 kJ + -gamma 0 0 + # Id: 4709971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O + log_k 16.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119972 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O + log_k 23.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119973 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Be+2 + Phthalate-2 = Be(Phthalate) + log_k 4.8278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109971 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Phthalate-2 = Be(Phthalate)2-2 + log_k 6.5478 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Phthalate-2 = Mg(Phthalate) + log_k 2.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ca+2 + Phthalate-2 = Ca(Phthalate) + log_k 2.45 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Phthalate-2 = Ba(Phthalate) + log_k 2.33 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Phthalate-2 = Na(Phthalate)- + log_k 0.8 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 5009970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Phthalate-2 = K(Phthalate)- + log_k 0.7 + delta_h 3.7656 kJ + -gamma 0 0 + # Id: 4109971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +PHASES +Sulfur + S + H+ + 2e- = HS- + log_k -2.1449 + delta_h -16.3 kJ +Semetal(hex + Se + H+ + 2e- = HSe- + log_k -7.7084 + delta_h 15.9 kJ +Semetal(am) + Se + H+ + 2e- = HSe- + log_k -7.1099 + delta_h 10.8784 kJ +Sbmetal + Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- + log_k -11.6889 + delta_h 83.89 kJ +Snmetal(wht) + Sn + 2H2O = Sn(OH)2 + 2H+ + 2e- + log_k -2.3266 + delta_h -0 kJ +Pbmetal + Pb = Pb+2 + 2e- + log_k 4.2462 + delta_h 0.92 kJ +Tlmetal + Tl = Tl+ + e- + log_k 5.6762 + delta_h 5.36 kJ +Znmetal + Zn = Zn+2 + 2e- + log_k 25.7886 + delta_h -153.39 kJ +Cdmetal(alpha) + Cd = Cd+2 + 2e- + log_k 13.5147 + delta_h -75.33 kJ +Cdmetal(gamma) + Cd = Cd+2 + 2e- + log_k 13.618 + delta_h -75.92 kJ +Hgmetal(l) + Hg = 0.5Hg2+2 + e- + log_k -13.4517 + delta_h 83.435 kJ +Cumetal + Cu = Cu+ + e- + log_k -8.756 + delta_h 71.67 kJ +Agmetal + Ag = Ag+ + e- + log_k -13.5065 + delta_h 105.79 kJ +Crmetal + Cr = Cr+2 + 2e- + log_k 30.4831 + delta_h -172 kJ +Vmetal + V = V+3 + 3e- + log_k 44.0253 + delta_h -259 kJ +Stibnite + Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS- + log_k -50.46 + delta_h 293.78 kJ +Orpiment + As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ + log_k -61.0663 + delta_h 350.68 kJ +Realgar + AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- + log_k -19.747 + delta_h 127.8 kJ +SnS + SnS + 2H2O = Sn(OH)2 + H+ + HS- + log_k -19.114 + delta_h -0 kJ +SnS2 + SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS- + log_k -57.4538 + delta_h -0 kJ +Galena + PbS + H+ = Pb+2 + HS- + log_k -13.97 + delta_h 80 kJ +Tl2S + Tl2S + H+ = 2Tl+ + HS- + log_k -7.19 + delta_h 91.52 kJ +ZnS(am) + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 15.3553 kJ +Sphalerite + ZnS + H+ = Zn+2 + HS- + log_k -11.45 + delta_h 30 kJ +Wurtzite + ZnS + H+ = Zn+2 + HS- + log_k -8.95 + delta_h 21.171 kJ +Greenockite + CdS + H+ = Cd+2 + HS- + log_k -14.36 + delta_h 55 kJ +Hg2S + Hg2S + H+ = Hg2+2 + HS- + log_k -11.6765 + delta_h 69.7473 kJ +Cinnabar + HgS + 2H2O = Hg(OH)2 + H+ + HS- + log_k -45.694 + delta_h 253.76 kJ +Metacinnabar + HgS + 2H2O = Hg(OH)2 + H+ + HS- + log_k -45.094 + delta_h 253.72 kJ +Chalcocite + Cu2S + H+ = 2Cu+ + HS- + log_k -34.92 + delta_h 168 kJ +Djurleite + Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- + log_k -33.92 + delta_h 200.334 kJ +Anilite + Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- + log_k -31.878 + delta_h 182.15 kJ +BlaubleiII + Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- + log_k -27.279 + delta_h -0 kJ +BlaubleiI + Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- + log_k -24.162 + delta_h -0 kJ +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.3 + delta_h 97 kJ +Chalcopyrite + CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- + log_k -35.27 + delta_h 148.448 kJ +Acanthite + Ag2S + H+ = 2Ag+ + HS- + log_k -36.22 + delta_h 227 kJ +NiS(alpha) + NiS + H+ = Ni+2 + HS- + log_k -5.6 + delta_h -0 kJ +NiS(beta) + NiS + H+ = Ni+2 + HS- + log_k -11.1 + delta_h -0 kJ +NiS(gamma) + NiS + H+ = Ni+2 + HS- + log_k -12.8 + delta_h -0 kJ +CoS(alpha) + CoS + H+ = Co+2 + HS- + log_k -7.44 + delta_h -0 kJ +CoS(beta) + CoS + H+ = Co+2 + HS- + log_k -11.07 + delta_h -0 kJ +FeS(ppt) + FeS + H+ = Fe+2 + HS- + log_k -2.95 + delta_h -11 kJ +Greigite + Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- + log_k -45.035 + delta_h -0 kJ +Mackinawite + FeS + H+ = Fe+2 + HS- + log_k -3.6 + delta_h -0 kJ +Pyrite + FeS2 + 2H+ + 2e- = Fe+2 + 2HS- + log_k -18.5082 + delta_h 49.844 kJ +MnS(grn) + MnS + H+ = Mn+2 + HS- + log_k 0.17 + delta_h -32 kJ +MnS(pnk) + MnS + H+ = Mn+2 + HS- + log_k 3.34 + delta_h -0 kJ +MoS2 + MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e- + log_k -70.2596 + delta_h 389.02 kJ +BeS + BeS + H+ = Be+2 + HS- + log_k 19.38 + delta_h -0 kJ +BaS + BaS + H+ = Ba+2 + HS- + log_k 16.18 + delta_h -0 kJ +Hg2(Cyanide)2 + Hg2(Cyanide)2 = Hg2+2 + 2Cyanide- + log_k -39.3 + delta_h -0 kJ +CuCyanide + CuCyanide = Cu+ + Cyanide- + log_k -19.5 + delta_h -19 kJ +AgCyanide + AgCyanide = Ag+ + Cyanide- + log_k -15.74 + delta_h 110.395 kJ +Ag2(Cyanide)2 + Ag2(Cyanide)2 = 2Ag+ + 2Cyanide- + log_k -11.3289 + delta_h -0 kJ +NaCyanide(cubic) + NaCyanide = Cyanide- + Na+ + log_k 1.6012 + delta_h 0.969 kJ +KCyanide(cubic) + KCyanide = Cyanide- + K+ + log_k 1.4188 + delta_h 11.93 kJ +Pb2Fe(Cyanide)6 + Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide- + log_k -53.42 + delta_h -0 kJ +Zn2Fe(Cyanide)6 + Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide- + log_k -51.08 + delta_h -0 kJ +Cd2Fe(Cyanide)6 + Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide- + log_k -52.78 + delta_h -0 kJ +Ag4Fe(Cyanide)6 + Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide- + log_k -79.47 + delta_h -0 kJ +Ag3Fe(Cyanide)6 + Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide- + log_k -72.7867 + delta_h -0 kJ +Mn3(Fe(Cyanide)6)2 + Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide- + log_k -105.4 + delta_h -0 kJ +Sb2Se3 + Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ + log_k -67.7571 + delta_h 343.046 kJ +SnSe + SnSe + 2H2O = Sn(OH)2 + H+ + HSe- + log_k -30.494 + delta_h -0 kJ +SnSe2 + SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe- + log_k -65.1189 + delta_h -0 kJ +Clausthalite + PbSe + H+ = Pb+2 + HSe- + log_k -27.1 + delta_h 119.72 kJ +Tl2Se + Tl2Se + H+ = 2Tl+ + HSe- + log_k -18.1 + delta_h 85.62 kJ +ZnSe + ZnSe + H+ = Zn+2 + HSe- + log_k -14.4 + delta_h 25.51 kJ +CdSe + CdSe + H+ = Cd+2 + HSe- + log_k -20.2 + delta_h 75.9814 kJ +HgSe + HgSe + 2H2O = Hg(OH)2 + H+ + HSe- + log_k -55.694 + delta_h -0 kJ +Cu2Se(alpha) + Cu2Se + H+ = 2Cu+ + HSe- + log_k -45.8 + delta_h 214.263 kJ +Cu3Se2 + Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 + log_k -63.4911 + delta_h 340.327 kJ +CuSe + CuSe + H+ = Cu+2 + HSe- + log_k -33.1 + delta_h 121.127 kJ +CuSe2 + CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 + log_k -33.3655 + delta_h 140.582 kJ +Ag2Se + Ag2Se + H+ = 2Ag+ + HSe- + log_k -48.7 + delta_h 265.48 kJ +NiSe + NiSe + H+ = Ni+2 + HSe- + log_k -17.7 + delta_h -0 kJ +CoSe + CoSe + H+ = Co+2 + HSe- + log_k -16.2 + delta_h -0 kJ +FeSe + FeSe + H+ = Fe+2 + HSe- + log_k -11 + delta_h 2.092 kJ +Ferroselite + FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 + log_k -18.5959 + delta_h 47.2792 kJ +MnSe + MnSe + H+ = Mn+2 + HSe- + log_k 3.5 + delta_h -98.15 kJ +AlSb + AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ + log_k 65.6241 + delta_h -0 kJ +ZnSb + ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ + log_k 11.0138 + delta_h -54.8773 kJ +CdSb + CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 + log_k -0.3501 + delta_h 22.36 kJ +Cu2Sb:3H2O + Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 233.237 kJ +Cu3Sb + Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ + log_k -42.5937 + delta_h 308.131 kJ +#Ag4Sb +# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ +# log_k -56.1818 +# delta_h -0 kJ +Breithauptite + NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 + log_k -18.5225 + delta_h 96.0019 kJ +MnSb + MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ + log_k -2.9099 + delta_h 21.1083 kJ +Mn2Sb + Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ + log_k 61.0796 + delta_h -0 kJ +USb2 + USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ + log_k 29.5771 + delta_h -103.56 kJ +U3Sb4 + U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ + log_k 152.383 + delta_h -986.04 kJ +Mg2Sb3 + Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- + log_k 74.6838 + delta_h -0 kJ +Ca3Sb2 + Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- + log_k 142.974 + delta_h -732.744 kJ +NaSb + NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- + log_k 23.1658 + delta_h -93.45 kJ +Na3Sb + Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- + log_k 94.4517 + delta_h -432.13 kJ +SeO2 + SeO2 + H2O = HSeO3- + H+ + log_k 0.1246 + delta_h 1.4016 kJ +SeO3 + SeO3 + H2O = SeO4-2 + 2H+ + log_k 21.044 + delta_h -146.377 kJ +Sb2O5 + Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ + log_k -9.6674 + delta_h -0 kJ +SbO2 + SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ + log_k -27.8241 + delta_h -0 kJ +Sb2O4 + Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 + log_k 3.4021 + delta_h -68.04 kJ +Sb4O6(cubic) + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -18.2612 + delta_h 61.1801 kJ +Sb4O6(orth) + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -17.9012 + delta_h 37.6801 kJ +Sb(OH)3 + Sb(OH)3 = Sb(OH)3 + log_k -7.1099 + delta_h 30.1248 kJ +Senarmontite + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -12.3654 + delta_h 30.6478 kJ +Valentinite + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -8.4806 + delta_h 19.0163 kJ +Chalcedony + SiO2 + 2H2O = H4SiO4 + log_k -3.55 + delta_h 19.7 kJ +Cristobalite + SiO2 + 2H2O = H4SiO4 + log_k -3.35 + delta_h 20.006 kJ +Quartz + SiO2 + 2H2O = H4SiO4 + log_k -4 + delta_h 22.36 kJ +SiO2(am-gel) + SiO2 + 2H2O = H4SiO4 + log_k -2.71 + delta_h 14 kJ +SiO2(am-ppt) + SiO2 + 2H2O = H4SiO4 + log_k -2.74 + delta_h 15.15 kJ +SnO + SnO + H2O = Sn(OH)2 + log_k -4.9141 + delta_h -0 kJ +SnO2 + SnO2 + 4H2O = Sn(OH)6-2 + 2H+ + log_k -28.9749 + delta_h -0 kJ +Sn(OH)2 + Sn(OH)2 = Sn(OH)2 + log_k -5.4309 + delta_h -0 kJ +Sn(OH)4 + Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+ + log_k -22.2808 + delta_h -0 kJ +H2Sn(OH)6 + H2Sn(OH)6 = Sn(OH)6-2 + 2H+ + log_k -23.5281 + delta_h -0 kJ +Massicot + PbO + 2H+ = Pb+2 + H2O + log_k 12.894 + delta_h -66.848 kJ +Litharge + PbO + 2H+ = Pb+2 + H2O + log_k 12.694 + delta_h -65.501 kJ +PbO:0.3H2O + PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O + log_k 12.98 + delta_h -0 kJ +Plattnerite + PbO2 + 4H+ + 2e- = Pb+2 + 2H2O + log_k 49.6001 + delta_h -296.27 kJ +Pb(OH)2 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -58.5342 kJ +Pb2O(OH)2 + Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O + log_k 26.188 + delta_h -0 kJ +Al(OH)3(am) + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 10.8 + delta_h -111 kJ +Boehmite + AlOOH + 3H+ = Al+3 + 2H2O + log_k 8.578 + delta_h -117.696 kJ +Diaspore + AlOOH + 3H+ = Al+3 + 2H2O + log_k 6.873 + delta_h -103.052 kJ +Gibbsite + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 8.291 + delta_h -95.3952 kJ +Tl2O + Tl2O + 2H+ = 2Tl+ + H2O + log_k 27.0915 + delta_h -96.41 kJ +TlOH + TlOH + H+ = Tl+ + H2O + log_k 12.9186 + delta_h -41.57 kJ +Avicennite + Tl2O3 + 3H2O = 2Tl(OH)3 + log_k -13 + delta_h -0 kJ +Tl(OH)3 + Tl(OH)3 = Tl(OH)3 + log_k -5.441 + delta_h -0 kJ +Zn(OH)2(am) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.474 + delta_h -80.62 kJ +Zn(OH)2 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.2 + delta_h -0 kJ +Zn(OH)2(beta) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.754 + delta_h -83.14 kJ +Zn(OH)2(gamma) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.734 + delta_h -0 kJ +Zn(OH)2(epsilon) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.534 + delta_h -81.8 kJ +ZnO(active) + ZnO + 2H+ = Zn+2 + H2O + log_k 11.1884 + delta_h -88.76 kJ +Zincite + ZnO + 2H+ = Zn+2 + H2O + log_k 11.334 + delta_h -89.62 kJ +Cd(OH)2(am) + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.73 + delta_h -86.9017 kJ +Cd(OH)2 + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.644 + delta_h -94.62 kJ +Monteponite + CdO + 2H+ = Cd+2 + H2O + log_k 15.1034 + delta_h -103.4 kJ +Hg2(OH)2 + Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O + log_k 5.2603 + delta_h -0 kJ +Montroydite + HgO + H2O = Hg(OH)2 + log_k -3.64 + delta_h -38.9 kJ +Hg(OH)2 + Hg(OH)2 = Hg(OH)2 + log_k -3.4963 + delta_h -0 kJ +Cuprite + Cu2O + 2H+ = 2Cu+ + H2O + log_k -1.406 + delta_h -124.02 kJ +Cu(OH)2 + Cu(OH)2 + 2H+ = Cu+2 + 2H2O + log_k 8.674 + delta_h -56.42 kJ +Tenorite + CuO + 2H+ = Cu+2 + H2O + log_k 7.644 + delta_h -64.867 kJ +Ag2O + Ag2O + 2H+ = 2Ag+ + H2O + log_k 12.574 + delta_h -45.62 kJ +Ni(OH)2 + Ni(OH)2 + 2H+ = Ni+2 + 2H2O + log_k 12.794 + delta_h -95.96 kJ +Bunsenite + NiO + 2H+ = Ni+2 + H2O + log_k 12.4456 + delta_h -100.13 kJ +CoO + CoO + 2H+ = Co+2 + H2O + log_k 13.5864 + delta_h -106.295 kJ +Co(OH)2 + Co(OH)2 + 2H+ = Co+2 + 2H2O + log_k 13.094 + delta_h -0 kJ +Co(OH)3 + Co(OH)3 + 3H+ = Co+3 + 3H2O + log_k -2.309 + delta_h -92.43 kJ +#Wustite-0.11 +# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O +# log_k 11.6879 +# delta_h -103.938 kJ +Fe(OH)2 + Fe(OH)2 + 2H+ = Fe+2 + 2H2O + log_k 13.564 + delta_h -0 kJ +Ferrihydrite + Fe(OH)3 + 3H+ = Fe+3 + 3H2O + log_k 3.191 + delta_h -73.374 kJ +Fe3(OH)8 + Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O + log_k 20.222 + delta_h -0 kJ +Goethite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 0.491 + delta_h -60.5843 kJ +Pyrolusite + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 41.38 + delta_h -272 kJ +Birnessite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 18.091 + delta_h -0 kJ +Nsutite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 17.504 + delta_h -0 kJ +Pyrochroite + Mn(OH)2 + 2H+ = Mn+2 + 2H2O + log_k 15.194 + delta_h -97.0099 kJ +Manganite + MnOOH + 3H+ + e- = Mn+2 + 2H2O + log_k 25.34 + delta_h -0 kJ +Cr(OH)2 + Cr(OH)2 + 2H+ = Cr+2 + 2H2O + log_k 10.8189 + delta_h -35.6058 kJ +Cr(OH)3(am) + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k -0.75 + delta_h -0 kJ +Cr(OH)3 + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k 1.3355 + delta_h -29.7692 kJ +CrO3 + CrO3 + H2O = CrO4-2 + 2H+ + log_k -3.2105 + delta_h -5.2091 kJ +MoO3 + MoO3 + H2O = MoO4-2 + 2H+ + log_k -8 + delta_h -0 kJ +VO + VO + 2H+ = V+3 + H2O + e- + log_k 14.7563 + delta_h -113.041 kJ +V(OH)3 + V(OH)3 + 3H+ = V+3 + 3H2O + log_k 7.591 + delta_h -0 kJ +VO(OH)2 + VO(OH)2 + 2H+ = VO+2 + 2H2O + log_k 5.1506 + delta_h -0 kJ +Uraninite + UO2 + 4H+ = U+4 + 2H2O + log_k -4.6693 + delta_h -77.86 kJ +UO2(am) + UO2 + 4H+ = U+4 + 2H2O + log_k 0.934 + delta_h -109.746 kJ +UO3 + UO3 + 2H+ = UO2+2 + H2O + log_k 7.7 + delta_h -81.0299 kJ +Gummite + UO3 + 2H+ = UO2+2 + H2O + log_k 7.6718 + delta_h -81.0299 kJ +UO2(OH)2(beta) + UO2(OH)2 + 2H+ = UO2+2 + 2H2O + log_k 5.6116 + delta_h -56.7599 kJ +Schoepite + UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O + log_k 5.994 + delta_h -49.79 kJ +Be(OH)2(am) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 7.194 + delta_h -0 kJ +Be(OH)2(alpha) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 6.894 + delta_h -0 kJ +Be(OH)2(beta) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 6.494 + delta_h -0 kJ +Brucite + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 16.844 + delta_h -113.996 kJ +Periclase + MgO + 2H+ = Mg+2 + H2O + log_k 21.5841 + delta_h -151.23 kJ +Mg(OH)2(active) + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 18.794 + delta_h -0 kJ +Lime + CaO + 2H+ = Ca+2 + H2O + log_k 32.6993 + delta_h -193.91 kJ +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + log_k 22.804 + delta_h -128.62 kJ +Ba(OH)2:8H2O + Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O + log_k 24.394 + delta_h -54.32 kJ +Cu(SbO3)2 + Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kJ +Arsenolite + As2O3 + 3H2O = 2H3AsO3 + log_k -1.38 + delta_h 59.9567 kJ +Claudetite + As2O3 + 3H2O = 2H3AsO3 + log_k -1.5325 + delta_h 55.6054 kJ +As2O5 + As2O5 + 3H2O = 2H3AsO4 + log_k 6.7061 + delta_h -22.64 kJ +Pb2O3 + Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O + log_k 61.04 + delta_h -0 kJ +Minium + Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O + log_k 73.5219 + delta_h -421.874 kJ +Al2O3 + Al2O3 + 6H+ = 2Al+3 + 3H2O + log_k 19.6524 + delta_h -258.59 kJ +Co3O4 + Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O + log_k -10.4956 + delta_h -107.5 kJ +CoFe2O4 + CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O + log_k -3.5281 + delta_h -158.82 kJ +Magnetite + Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O + log_k 3.4028 + delta_h -208.526 kJ +Hercynite + FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O + log_k 22.893 + delta_h -313.92 kJ +Hematite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k -1.418 + delta_h -128.987 kJ +Maghemite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k 6.386 + delta_h -0 kJ +Lepidocrocite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 1.371 + delta_h -0 kJ +Hausmannite + Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O + log_k 61.03 + delta_h -421 kJ +Bixbyite + Mn2O3 + 6H+ = 2Mn+3 + 3H2O + log_k -0.6445 + delta_h -124.49 kJ +Cr2O3 + Cr2O3 + H2O + 2H+ = 2Cr(OH)2+ + log_k -2.3576 + delta_h -50.731 kJ +#V2O3 +# V2O3 + 3H+ = V+3 + 1.5H2O +# log_k 4.9 +# delta_h -82.5085 kJ +V3O5 + V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- + log_k 1.8361 + delta_h -98.46 kJ +#V2O4 +# V2O4 + 2H+ = VO+2 + H2O +# log_k 4.27 +# delta_h -58.8689 kJ +V4O7 + V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- + log_k 7.1865 + delta_h -163.89 kJ +V6O13 + V6O13 + 2H+ = 6VO2+ + H2O + 4e- + log_k -60.86 + delta_h 271.5 kJ +V2O5 + V2O5 + 2H+ = 2VO2+ + H2O + log_k -1.36 + delta_h 34 kJ +U4O9 + U4O9 + 18H+ + 2e- = 4U+4 + 9H2O + log_k -3.0198 + delta_h -426.87 kJ +U3O8 + U3O8 + 16H+ + 4e- = 3U+4 + 8H2O + log_k 21.0834 + delta_h -485.44 kJ +Spinel + MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O + log_k 36.8476 + delta_h -388.012 kJ +Magnesioferrite + Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O + log_k 16.8597 + delta_h -278.92 kJ +Natron + Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O + log_k -1.311 + delta_h 65.8771 kJ +Cuprousferrite + CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O + log_k -8.9171 + delta_h -15.89 kJ +Cupricferrite + CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O + log_k 5.9882 + delta_h -210.21 kJ +FeCr2O4 + FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 + log_k 7.2003 + delta_h -140.4 kJ +MgCr2O4 + MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 + log_k 16.2007 + delta_h -179.4 kJ +SbF3 + SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- + log_k -10.2251 + delta_h -6.7279 kJ +PbF2 + PbF2 = Pb+2 + 2F- + log_k -7.44 + delta_h 20 kJ +ZnF2 + ZnF2 = Zn+2 + 2F- + log_k -0.5343 + delta_h -59.69 kJ +CdF2 + CdF2 = Cd+2 + 2F- + log_k -1.2124 + delta_h -46.22 kJ +Hg2F2 + Hg2F2 = Hg2+2 + 2F- + log_k -10.3623 + delta_h -18.486 kJ +CuF + CuF = Cu+ + F- + log_k -4.9056 + delta_h 16.648 kJ +CuF2 + CuF2 = Cu+2 + 2F- + log_k 1.115 + delta_h -66.901 kJ +CuF2:2H2O + CuF2:2H2O = Cu+2 + 2F- + 2H2O + log_k -4.55 + delta_h -15.2716 kJ +AgF:4H2O + AgF:4H2O = Ag+ + F- + 4H2O + log_k 1.0491 + delta_h 15.4202 kJ +CoF2 + CoF2 = Co+2 + 2F- + log_k -1.5969 + delta_h -57.368 kJ +CoF3 + CoF3 = Co+3 + 3F- + log_k -1.4581 + delta_h -123.692 kJ +CrF3 + CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ + log_k -11.3367 + delta_h -23.3901 kJ +VF4 + VF4 + H2O = VO+2 + 4F- + 2H+ + log_k 14.93 + delta_h -199.117 kJ +UF4 + UF4 = U+4 + 4F- + log_k -29.5371 + delta_h -79.0776 kJ +UF4:2.5H2O + UF4:2.5H2O = U+4 + 4F- + 2.5H2O + log_k -32.7179 + delta_h 24.325 kJ +MgF2 + MgF2 = Mg+2 + 2F- + log_k -8.13 + delta_h -8 kJ +Fluorite + CaF2 = Ca+2 + 2F- + log_k -10.5 + delta_h 8 kJ +SrF2 + SrF2 = Sr+2 + 2F- + log_k -8.58 + delta_h 4 kJ +BaF2 + BaF2 = Ba+2 + 2F- + log_k -5.82 + delta_h 4 kJ +Cryolite + Na3AlF6 = 3Na+ + Al+3 + 6F- + log_k -33.84 + delta_h 38 kJ +SbCl3 + SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ + log_k 0.5719 + delta_h -35.18 kJ +SnCl2 + SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl- + log_k -9.2752 + delta_h -0 kJ +Cotunnite + PbCl2 = Pb+2 + 2Cl- + log_k -4.78 + delta_h 26.166 kJ +Matlockite + PbClF = Pb+2 + Cl- + F- + log_k -8.9733 + delta_h 33.19 kJ +Phosgenite + PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 + log_k -19.81 + delta_h -0 kJ +Laurionite + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 + delta_h -0 kJ +Pb2(OH)3Cl + Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- + log_k 8.793 + delta_h -0 kJ +TlCl + TlCl = Tl+ + Cl- + log_k -3.74 + delta_h 41 kJ +ZnCl2 + ZnCl2 = Zn+2 + 2Cl- + log_k 7.05 + delta_h -72.5 kJ +Zn2(OH)3Cl + Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- + log_k 15.191 + delta_h -0 kJ +Zn5(OH)8Cl2 + Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- + log_k 38.5 + delta_h -0 kJ +CdCl2 + CdCl2 = Cd+2 + 2Cl- + log_k -0.6588 + delta_h -18.58 kJ +CdCl2:1H2O + CdCl2:1H2O = Cd+2 + 2Cl- + H2O + log_k -1.6932 + delta_h -7.47 kJ +CdCl2:2.5H2O + CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O + log_k -1.913 + delta_h 7.2849 kJ +CdOHCl + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.5373 + delta_h -30.93 kJ +Calomel + Hg2Cl2 = Hg2+2 + 2Cl- + log_k -17.91 + delta_h 92 kJ +HgCl2 + HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ + log_k -21.2621 + delta_h 107.82 kJ +Nantokite + CuCl = Cu+ + Cl- + log_k -6.73 + delta_h 42.662 kJ +Melanothallite + CuCl2 = Cu+2 + 2Cl- + log_k 6.2572 + delta_h -63.407 kJ +Atacamite + Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- + log_k 7.391 + delta_h -93.43 kJ +Cerargyrite + AgCl = Ag+ + Cl- + log_k -9.75 + delta_h 65.2 kJ +CoCl2 + CoCl2 = Co+2 + 2Cl- + log_k 8.2672 + delta_h -79.815 kJ +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2Cl- + 6H2O + log_k 2.5365 + delta_h 8.0598 kJ +(Co(NH3)6)Cl3 + (Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl- + log_k 20.0317 + delta_h -33.1 kJ +(Co(NH3)5OH2)Cl3 + (Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O + log_k 11.7351 + delta_h -25.37 kJ +(Co(NH3)5Cl)Cl2 + (Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl- + log_k 4.5102 + delta_h -10.74 kJ +Fe(OH)2.7Cl.3 + Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- + log_k -3.04 + delta_h -0 kJ +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O + log_k 2.7151 + delta_h -10.83 kJ +CrCl2 + CrCl2 = Cr+2 + 2Cl- + log_k 14.0917 + delta_h -110.76 kJ +CrCl3 + CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ + log_k 15.1145 + delta_h -121.08 kJ +VCl2 + VCl2 = V+3 + 2Cl- + e- + log_k 18.8744 + delta_h -141.16 kJ +VCl3 + VCl3 = V+3 + 3Cl- + log_k 23.4326 + delta_h -179.54 kJ +VOCl + VOCl + 2H+ = V+3 + Cl- + H2O + log_k 11.1524 + delta_h -104.91 kJ +VOCl2 + VOCl2 = VO+2 + 2Cl- + log_k 12.7603 + delta_h -117.76 kJ +VO2Cl + VO2Cl = VO2+ + Cl- + log_k 2.8413 + delta_h -40.28 kJ +Halite + NaCl = Na+ + Cl- + log_k 1.6025 + delta_h 3.7 kJ +SbBr3 + SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ + log_k 0.9689 + delta_h -20.94 kJ +SnBr2 + SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br- + log_k -9.5443 + delta_h -0 kJ +SnBr4 + SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br- + log_k -28.8468 + delta_h -0 kJ +PbBr2 + PbBr2 = Pb+2 + 2Br- + log_k -5.3 + delta_h 35.499 kJ +PbBrF + PbBrF = Pb+2 + Br- + F- + log_k -8.49 + delta_h -0 kJ +TlBr + TlBr = Tl+ + Br- + log_k -5.44 + delta_h 54 kJ +ZnBr2:2H2O + ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O + log_k 5.2005 + delta_h -30.67 kJ +CdBr2:4H2O + CdBr2:4H2O = Cd+2 + 2Br- + 4H2O + log_k -2.425 + delta_h 30.5001 kJ +Hg2Br2 + Hg2Br2 = Hg2+2 + 2Br- + log_k -22.25 + delta_h 133 kJ +HgBr2 + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -25.2734 + delta_h 138.492 kJ +CuBr + CuBr = Cu+ + Br- + log_k -8.3 + delta_h 54.86 kJ +Cu2(OH)3Br + Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br- + log_k 7.9085 + delta_h -93.43 kJ +Bromyrite + AgBr = Ag+ + Br- + log_k -12.3 + delta_h 84.5 kJ +(Co(NH3)6)Br3 + (Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br- + log_k 18.3142 + delta_h -21.1899 kJ +(Co(NH3)5Cl)Br2 + (Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br- + log_k 5.0295 + delta_h -6.4 kJ +CrBr3 + CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ + log_k 19.9086 + delta_h -141.323 kJ +AsI3 + AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ + log_k 4.2307 + delta_h 3.15 kJ +SbI3 + SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- + log_k -0.538 + delta_h 13.5896 kJ +PbI2 + PbI2 = Pb+2 + 2I- + log_k -8.1 + delta_h 62 kJ +TlI + TlI = Tl+ + I- + log_k -7.23 + delta_h 75 kJ +ZnI2 + ZnI2 = Zn+2 + 2I- + log_k 7.3055 + delta_h -58.92 kJ +CdI2 + CdI2 = Cd+2 + 2I- + log_k -3.5389 + delta_h 13.82 kJ +Hg2I2 + Hg2I2 = Hg2+2 + 2I- + log_k -28.34 + delta_h 163 kJ +Coccinite + HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I- + log_k -34.9525 + delta_h 210.72 kJ +HgI2:2NH3 + HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ + log_k -16.2293 + delta_h 132.18 kJ +HgI2:6NH3 + HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ + log_k 33.7335 + delta_h -90.3599 kJ +CuI + CuI = Cu+ + I- + log_k -12 + delta_h 82.69 kJ +Iodyrite + AgI = Ag+ + I- + log_k -16.08 + delta_h 110 kJ +(Co(NH3)6)I3 + (Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I- + log_k 16.5831 + delta_h -9.6999 kJ +(Co(NH3)5Cl)I2 + (Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I- + log_k 5.5981 + delta_h 0.66 kJ +CrI3 + CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ + log_k 20.4767 + delta_h -134.419 kJ +Cerrusite + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 24.79 kJ +Pb2OCO3 + Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 + log_k -0.5578 + delta_h -40.8199 kJ +Pb3O2CO3 + Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O + log_k 11.02 + delta_h -110.583 kJ +Hydrocerrusite + Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2 + log_k -18.7705 + delta_h -0 kJ +Pb10(OH)6O(CO3)6 + Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O + log_k -8.76 + delta_h -0 kJ +Tl2CO3 + Tl2CO3 = 2Tl+ + CO3-2 + log_k -3.8367 + delta_h 35.49 kJ +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + log_k -10 + delta_h -15.84 kJ +ZnCO3:1H2O + ZnCO3:1H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 + delta_h -0 kJ +Otavite + CdCO3 = Cd+2 + CO3-2 + log_k -12 + delta_h -0.55 kJ +Hg2CO3 + Hg2CO3 = Hg2+2 + CO3-2 + log_k -16.05 + delta_h 45.14 kJ +Hg3O2CO3 + Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2 + log_k -29.682 + delta_h -0 kJ +CuCO3 + CuCO3 = Cu+2 + CO3-2 + log_k -11.5 + delta_h -0 kJ +Malachite + Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 + log_k -5.306 + delta_h 76.38 kJ +Azurite + Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 + log_k -16.906 + delta_h -95.22 kJ +Ag2CO3 + Ag2CO3 = 2Ag+ + CO3-2 + log_k -11.09 + delta_h 42.15 kJ +NiCO3 + NiCO3 = Ni+2 + CO3-2 + log_k -6.87 + delta_h -41.589 kJ +CoCO3 + CoCO3 = Co+2 + CO3-2 + log_k -9.98 + delta_h -12.7612 kJ +Siderite + FeCO3 = Fe+2 + CO3-2 + log_k -10.24 + delta_h -16 kJ +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + log_k -10.58 + delta_h -1.88 kJ +Rutherfordine + UO2CO3 = UO2+2 + CO3-2 + log_k -14.5 + delta_h -3.03 kJ +Artinite + MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O + log_k 9.6 + delta_h -120.257 kJ +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O + log_k -8.766 + delta_h -218.447 kJ +Magnesite + MgCO3 = Mg+2 + CO3-2 + log_k -7.46 + delta_h 20 kJ +Nesquehonite + MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O + log_k -4.67 + delta_h -24.2212 kJ +Aragonite + CaCO3 = Ca+2 + CO3-2 + log_k -8.3 + delta_h -12 kJ +Calcite + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 + delta_h -8 kJ +Dolomite(ordered) + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -17.09 + delta_h -39.5 kJ +Dolomite(disordered) + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -16.54 + delta_h -46.4 kJ +Huntite + CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 + log_k -29.968 + delta_h -107.78 kJ +Strontianite + SrCO3 = Sr+2 + CO3-2 + log_k -9.27 + delta_h -0 kJ +Witherite + BaCO3 = Ba+2 + CO3-2 + log_k -8.57 + delta_h 4 kJ +Thermonatrite + Na2CO3:H2O = 2Na+ + CO3-2 + H2O + log_k 0.637 + delta_h -10.4799 kJ +TlNO3 + TlNO3 = Tl+ + NO3- + log_k -1.6127 + delta_h 42.44 kJ +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O + log_k 3.3153 + delta_h 24.5698 kJ +Cu2(OH)3NO3 + Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- + log_k 9.251 + delta_h -72.5924 kJ +(Co(NH3)6)(NO3)3 + (Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3- + log_k 17.9343 + delta_h 1.59 kJ +(Co(NH3)5Cl)(NO3)2 + (Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3- + log_k 6.2887 + delta_h 6.4199 kJ +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2NO3- + log_k 12.1476 + delta_h -83.3999 kJ +UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O + log_k 4.851 + delta_h -25.355 kJ +UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O + log_k 3.39 + delta_h -9.1599 kJ +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O + log_k 2.0464 + delta_h 20.8201 kJ +Pb(BO2)2 + Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 + log_k 6.5192 + delta_h -15.6119 kJ +Zn(BO2)2 + Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 + log_k 8.29 + delta_h -0 kJ +Cd(BO2)2 + Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 + log_k 9.84 + delta_h -0 kJ +Co(BO2)2 + Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3 + log_k 27.0703 + delta_h -0 kJ +SnSO4 + SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2 + log_k -56.9747 + delta_h -0 kJ +Sn(SO4)2 + Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2 + log_k -15.2123 + delta_h -0 kJ +Larnakite + PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O + log_k -0.4344 + delta_h -21.83 kJ +Pb3O2SO4 + Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O + log_k 10.6864 + delta_h -79.14 kJ +Pb4O3SO4 + Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O + log_k 21.8772 + delta_h -136.45 kJ +Anglesite + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 12 kJ +Pb4(OH)6SO4 + Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O + log_k 21.1 + delta_h -0 kJ +AlOHSO4 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 + delta_h -0 kJ +Al4(OH)10SO4 + Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O + log_k 22.7 + delta_h -0 kJ +Tl2SO4 + Tl2SO4 = 2Tl+ + SO4-2 + log_k -3.7868 + delta_h 33.1799 kJ +Zn2(OH)2SO4 + Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 + log_k 7.5 + delta_h -0 kJ +Zn4(OH)6SO4 + Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ +Zn3O(SO4)2 + Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O + log_k 18.9135 + delta_h -258.08 kJ +Zincosite + ZnSO4 = Zn+2 + SO4-2 + log_k 3.9297 + delta_h -82.586 kJ +ZnSO4:1H2O + ZnSO4:1H2O = Zn+2 + SO4-2 + H2O + log_k -0.638 + delta_h -44.0699 kJ +Bianchite + ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O + log_k -1.765 + delta_h -0.6694 kJ +Goslarite + ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O + log_k -2.0112 + delta_h 14.21 kJ +Cd3(OH)4SO4 + Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 + log_k 22.56 + delta_h -0 kJ +Cd3(OH)2(SO4)2 + Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 + log_k 6.71 + delta_h -0 kJ +Cd4(OH)6SO4 + Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ +CdSO4 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1722 + delta_h -51.98 kJ +CdSO4:1H2O + CdSO4:1H2O = Cd+2 + SO4-2 + H2O + log_k -1.7261 + delta_h -31.5399 kJ +CdSO4:2.67H2O + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O + log_k -1.873 + delta_h -17.9912 kJ +Hg2SO4 + Hg2SO4 = Hg2+2 + SO4-2 + log_k -6.13 + delta_h 5.4 kJ +HgSO4 + HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ + log_k -9.4189 + delta_h 14.6858 kJ +Cu2SO4 + Cu2SO4 = 2Cu+ + SO4-2 + log_k -1.95 + delta_h -19.079 kJ +Antlerite + Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 + log_k 8.788 + delta_h -0 kJ +Brochantite + Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 + log_k 15.222 + delta_h -202.86 kJ +Langite + Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 + log_k 17.4886 + delta_h -165.55 kJ +CuOCuSO4 + CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 + log_k 10.3032 + delta_h -137.777 kJ +CuSO4 + CuSO4 = Cu+2 + SO4-2 + log_k 2.9395 + delta_h -73.04 kJ +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O + log_k -2.64 + delta_h 6.025 kJ +Ag2SO4 + Ag2SO4 = 2Ag+ + SO4-2 + log_k -4.82 + delta_h 17 kJ +Ni4(OH)6SO4 + Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O + log_k 32 + delta_h -0 kJ +Retgersite + NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O + log_k -2.04 + delta_h 4.6024 kJ +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O + log_k -2.1449 + delta_h 12.1802 kJ +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8024 + delta_h -79.277 kJ +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6H2O + log_k -2.4726 + delta_h 1.0801 kJ +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O + log_k -2.209 + delta_h 20.5 kJ +Fe2(SO4)3 + Fe2(SO4)3 = 2Fe+3 + 3SO4-2 + log_k -3.7343 + delta_h -242.028 kJ +H-Jarosite + (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O + log_k -12.1 + delta_h -230.748 kJ +Na-Jarosite + NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -11.2 + delta_h -151.377 kJ +K-Jarosite + KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -14.8 + delta_h -130.875 kJ +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.5831 + delta_h -64.8401 kJ +Mn2(SO4)3 + Mn2(SO4)3 = 2Mn+3 + 3SO4-2 + log_k -5.711 + delta_h -163.427 kJ +VOSO4 + VOSO4 = VO+2 + SO4-2 + log_k 3.6097 + delta_h -86.7401 kJ +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O + log_k -2.1265 + delta_h 11.5601 kJ +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -7.2 kJ +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O + log_k -4.61 + delta_h 1 kJ +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.62 + delta_h 2 kJ +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.98 + delta_h 23 kJ +Mirabilite + Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O + log_k -1.114 + delta_h 79.4416 kJ +Thenardite + Na2SO4 = 2Na+ + SO4-2 + log_k 0.3217 + delta_h -9.121 kJ +K-Alum + KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O + log_k -5.17 + delta_h 30.2085 kJ +Alunite + KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O + log_k -1.4 + delta_h -210 kJ +(NH4)2CrO4 + (NH4)2CrO4 = CrO4-2 + 2NH4+ + log_k 0.4046 + delta_h 9.163 kJ +PbCrO4 + PbCrO4 = Pb+2 + CrO4-2 + log_k -12.6 + delta_h 44.18 kJ +Tl2CrO4 + Tl2CrO4 = 2Tl+ + CrO4-2 + log_k -12.01 + delta_h 74.27 kJ +Hg2CrO4 + Hg2CrO4 = Hg2+2 + CrO4-2 + log_k -8.7 + delta_h -0 kJ +CuCrO4 + CuCrO4 = Cu+2 + CrO4-2 + log_k -5.44 + delta_h -0 kJ +Ag2CrO4 + Ag2CrO4 = 2Ag+ + CrO4-2 + log_k -11.59 + delta_h 62 kJ +MgCrO4 + MgCrO4 = CrO4-2 + Mg+2 + log_k 5.3801 + delta_h -88.9518 kJ +CaCrO4 + CaCrO4 = Ca+2 + CrO4-2 + log_k -2.2657 + delta_h -26.945 kJ +SrCrO4 + SrCrO4 = Sr+2 + CrO4-2 + log_k -4.65 + delta_h -10.1253 kJ +BaCrO4 + BaCrO4 = Ba+2 + CrO4-2 + log_k -9.67 + delta_h 33 kJ +Li2CrO4 + Li2CrO4 = CrO4-2 + 2Li+ + log_k 4.8568 + delta_h -45.2792 kJ +Na2CrO4 + Na2CrO4 = CrO4-2 + 2Na+ + log_k 2.9302 + delta_h -19.6301 kJ +Na2Cr2O7 + Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ + log_k -9.8953 + delta_h 22.1961 kJ +K2CrO4 + K2CrO4 = CrO4-2 + 2K+ + log_k -0.5134 + delta_h 18.2699 kJ +K2Cr2O7 + K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ + log_k -17.2424 + delta_h 80.7499 kJ +Hg2SeO3 + Hg2SeO3 + H+ = Hg2+2 + HSeO3- + log_k -4.657 + delta_h -0 kJ +HgSeO3 + HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3- + log_k -12.43 + delta_h -0 kJ +Ag2SeO3 + Ag2SeO3 + H+ = 2Ag+ + HSeO3- + log_k -7.15 + delta_h 39.68 kJ +CuSeO3:2H2O + CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O + log_k 0.5116 + delta_h -36.861 kJ +NiSeO3:2H2O + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O + log_k 2.8147 + delta_h -31.0034 kJ +CoSeO3 + CoSeO3 + H+ = Co+2 + HSeO3- + log_k 1.32 + delta_h -0 kJ +Fe2(SeO3)3:2H2O + Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O + log_k -20.6262 + delta_h -0 kJ +Fe2(OH)4SeO3 + Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O + log_k 1.5539 + delta_h -0 kJ +MnSeO3 + MnSeO3 + H+ = Mn+2 + HSeO3- + log_k 1.13 + delta_h -0 kJ +MnSeO3:2H2O + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O + log_k 0.9822 + delta_h 8.4935 kJ +MgSeO3:6H2O + MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O + log_k 3.0554 + delta_h 5.23 kJ +CaSeO3:2H2O + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O + log_k 2.8139 + delta_h -19.4556 kJ +SrSeO3 + SrSeO3 + H+ = Sr+2 + HSeO3- + log_k 2.3 + delta_h -0 kJ +BaSeO3 + BaSeO3 + H+ = Ba+2 + HSeO3- + log_k 1.83 + delta_h 11.98 kJ +Na2SeO3:5H2O + Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O + log_k 10.3 + delta_h -0 kJ +PbSeO4 + PbSeO4 = Pb+2 + SeO4-2 + log_k -6.84 + delta_h 15 kJ +Tl2SeO4 + Tl2SeO4 = 2Tl+ + SeO4-2 + log_k -4.1 + delta_h 43 kJ +ZnSeO4:6H2O + ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O + log_k -1.52 + delta_h -0 kJ +CdSeO4:2H2O + CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O + log_k -1.85 + delta_h -0 kJ +Ag2SeO4 + Ag2SeO4 = 2Ag+ + SeO4-2 + log_k -8.91 + delta_h -43.5 kJ +CuSeO4:5H2O + CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O + log_k -2.44 + delta_h -0 kJ +NiSeO4:6H2O + NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O + log_k -1.52 + delta_h -0 kJ +CoSeO4:6H2O + CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O + log_k -1.53 + delta_h -0 kJ +MnSeO4:5H2O + MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O + log_k -2.05 + delta_h -0 kJ +UO2SeO4:4H2O + UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O + log_k -2.25 + delta_h -0 kJ +MgSeO4:6H2O + MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O + log_k -1.2 + delta_h -0 kJ +CaSeO4:2H2O + CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O + log_k -3.02 + delta_h -8.3 kJ +SrSeO4 + SrSeO4 = Sr+2 + SeO4-2 + log_k -4.4 + delta_h 0.4 kJ +BaSeO4 + BaSeO4 = Ba+2 + SeO4-2 + log_k -7.46 + delta_h 22 kJ +BeSeO4:4H2O + BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O + log_k -2.94 + delta_h -0 kJ +Na2SeO4 + Na2SeO4 = 2Na+ + SeO4-2 + log_k 1.28 + delta_h -0 kJ +K2SeO4 + K2SeO4 = 2K+ + SeO4-2 + log_k -0.73 + delta_h -0 kJ +(NH4)2SeO4 + (NH4)2SeO4 = 2NH4+ + SeO4-2 + log_k 0.45 + delta_h -0 kJ +H2MoO4 + H2MoO4 = MoO4-2 + 2H+ + log_k -12.8765 + delta_h 49 kJ +PbMoO4 + PbMoO4 = Pb+2 + MoO4-2 + log_k -15.62 + delta_h 53.93 kJ +Al2(MoO4)3 + Al2(MoO4)3 = 3MoO4-2 + 2Al+3 + log_k 2.3675 + delta_h -260.8 kJ +Tl2MoO4 + Tl2MoO4 = MoO4-2 + 2Tl+ + log_k -7.9887 + delta_h -0 kJ +ZnMoO4 + ZnMoO4 = MoO4-2 + Zn+2 + log_k -10.1254 + delta_h -10.6901 kJ +CdMoO4 + CdMoO4 = MoO4-2 + Cd+2 + log_k -14.1497 + delta_h 19.48 kJ +CuMoO4 + CuMoO4 = MoO4-2 + Cu+2 + log_k -13.0762 + delta_h 12.2 kJ +Ag2MoO4 + Ag2MoO4 = 2Ag+ + MoO4-2 + log_k -11.55 + delta_h 52.7 kJ +NiMoO4 + NiMoO4 = MoO4-2 + Ni+2 + log_k -11.1421 + delta_h 1.3 kJ +CoMoO4 + CoMoO4 = MoO4-2 + Co+2 + log_k -7.7609 + delta_h -23.3999 kJ +FeMoO4 + FeMoO4 = MoO4-2 + Fe+2 + log_k -10.091 + delta_h -11.1 kJ +BeMoO4 + BeMoO4 = MoO4-2 + Be+2 + log_k -1.7817 + delta_h -56.4 kJ +MgMoO4 + MgMoO4 = Mg+2 + MoO4-2 + log_k -1.85 + delta_h -0 kJ +CaMoO4 + CaMoO4 = Ca+2 + MoO4-2 + log_k -7.95 + delta_h -2 kJ +BaMoO4 + BaMoO4 = MoO4-2 + Ba+2 + log_k -6.9603 + delta_h 10.96 kJ +Li2MoO4 + Li2MoO4 = MoO4-2 + 2Li+ + log_k 2.4416 + delta_h -33.9399 kJ +Na2MoO4 + Na2MoO4 = MoO4-2 + 2Na+ + log_k 1.4901 + delta_h -9.98 kJ +Na2MoO4:2H2O + Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O + log_k 1.224 + delta_h -0 kJ +Na2Mo2O7 + Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+ + log_k -16.5966 + delta_h 56.2502 kJ +K2MoO4 + K2MoO4 = MoO4-2 + 2K+ + log_k 3.2619 + delta_h -3.38 kJ +PbHPO4 + PbHPO4 = Pb+2 + H+ + PO4-3 + log_k -23.805 + delta_h -0 kJ +Pb3(PO4)2 + Pb3(PO4)2 = 3Pb+2 + 2PO4-3 + log_k -43.53 + delta_h -0 kJ +Pyromorphite + Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- + log_k -84.43 + delta_h -0 kJ +Hydroxylpyromorphite + Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O + log_k -62.79 + delta_h -0 kJ +Plumbgummite + PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O + log_k -32.79 + delta_h -0 kJ +Hinsdalite + PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O + log_k -2.5 + delta_h -0 kJ +Tsumebite + Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O + log_k -9.79 + delta_h -0 kJ +Zn3(PO4)2:4H2O + Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O + log_k -35.42 + delta_h -0 kJ +Cd3(PO4)2 + Cd3(PO4)2 = 3Cd+2 + 2PO4-3 + log_k -32.6 + delta_h -0 kJ +Hg2HPO4 + Hg2HPO4 = Hg2+2 + H+ + PO4-3 + log_k -24.775 + delta_h -0 kJ +Cu3(PO4)2 + Cu3(PO4)2 = 3Cu+2 + 2PO4-3 + log_k -36.85 + delta_h -0 kJ +Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O + log_k -35.12 + delta_h -0 kJ +Ag3PO4 + Ag3PO4 = 3Ag+ + PO4-3 + log_k -17.59 + delta_h -0 kJ +Ni3(PO4)2 + Ni3(PO4)2 = 3Ni+2 + 2PO4-3 + log_k -31.3 + delta_h -0 kJ +CoHPO4 + CoHPO4 = Co+2 + PO4-3 + H+ + log_k -19.0607 + delta_h -0 kJ +Co3(PO4)2 + Co3(PO4)2 = 3Co+2 + 2PO4-3 + log_k -34.6877 + delta_h -0 kJ +Vivianite + Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O + log_k -36 + delta_h -0 kJ +Strengite + FePO4:2H2O = Fe+3 + PO4-3 + 2H2O + log_k -26.4 + delta_h -9.3601 kJ +Mn3(PO4)2 + Mn3(PO4)2 = 3Mn+2 + 2PO4-3 + log_k -23.827 + delta_h 8.8701 kJ +MnHPO4 + MnHPO4 = Mn+2 + PO4-3 + H+ + log_k -25.4 + delta_h -0 kJ +(VO)3(PO4)2 + (VO)3(PO4)2 = 3VO+2 + 2PO4-3 + log_k -25.1 + delta_h -0 kJ +Mg3(PO4)2 + Mg3(PO4)2 = 3Mg+2 + 2PO4-3 + log_k -23.28 + delta_h -0 kJ +MgHPO4:3H2O + MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O + log_k -18.175 + delta_h -0 kJ +FCO3Apatite + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- + log_k -114.4 + delta_h 164.808 kJ +Hydroxylapatite + Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O + log_k -44.333 + delta_h -0 kJ +CaHPO4:2H2O + CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O + log_k -18.995 + delta_h 23 kJ +CaHPO4 + CaHPO4 = Ca+2 + H+ + PO4-3 + log_k -19.275 + delta_h 31 kJ +Ca3(PO4)2(beta) + Ca3(PO4)2 = 3Ca+2 + 2PO4-3 + log_k -28.92 + delta_h 54 kJ +Ca4H(PO4)3:3H2O + Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O + log_k -47.08 + delta_h -0 kJ +SrHPO4 + SrHPO4 = Sr+2 + H+ + PO4-3 + log_k -19.295 + delta_h -0 kJ +BaHPO4 + BaHPO4 = Ba+2 + H+ + PO4-3 + log_k -19.775 + delta_h -0 kJ +U(HPO4)2:4H2O + U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O + log_k -51.584 + delta_h 16.0666 kJ +(UO2)3(PO4)2 + (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 + log_k -49.4 + delta_h 397.062 kJ +UO2HPO4 + UO2HPO4 = UO2+2 + H+ + PO4-3 + log_k -24.225 + delta_h -0 kJ +Uramphite + (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 + log_k -51.749 + delta_h 40.5848 kJ +Przhevalskite + Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 + log_k -44.365 + delta_h -46.024 kJ +Torbernite + Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 + log_k -45.279 + delta_h -66.5256 kJ +Bassetite + Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 + log_k -44.485 + delta_h -83.2616 kJ +Saleeite + Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 + log_k -43.646 + delta_h -84.4331 kJ +Ningyoite + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O + log_k -53.906 + delta_h -9.4977 kJ +H-Autunite + H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3 + log_k -47.931 + delta_h -15.0624 kJ +Autunite + Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 + log_k -43.927 + delta_h -59.9986 kJ +Sr-Autunite + Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 + log_k -44.457 + delta_h -54.6012 kJ +Na-Autunite + Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3 + log_k -47.409 + delta_h -1.9246 kJ +K-Autunite + K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3 + log_k -48.244 + delta_h 24.5182 kJ +Uranocircite + Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 + log_k -44.631 + delta_h -42.2584 kJ +Pb3(AsO4)2 + Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 + log_k 5.8 + delta_h -0 kJ +AlAsO4:2H2O + AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O + log_k 4.8 + delta_h -0 kJ +Zn3(AsO4)2:2.5H2O + Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O + log_k 13.65 + delta_h -0 kJ +Cu3(AsO4)2:2H2O + Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O + log_k 6.1 + delta_h -0 kJ +Ag3AsO3 + Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3 + log_k 2.1573 + delta_h -0 kJ +Ag3AsO4 + Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4 + log_k -2.7867 + delta_h -0 kJ +Ni3(AsO4)2:8H2O + Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O + log_k 15.7 + delta_h -0 kJ +Co3(AsO4)2 + Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4 + log_k 13.0341 + delta_h -0 kJ +FeAsO4:2H2O + FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O + log_k 0.4 + delta_h -0 kJ +Mn3(AsO4)2:8H2O + Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O + log_k 12.5 + delta_h -0 kJ +Ca3(AsO4)2:4H2O + Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O + log_k 22.3 + delta_h -0 kJ +Ba3(AsO4)2 + Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 + log_k -8.91 + delta_h 11.0458 kJ +#NH4VO3 +# NH4VO3 + 2H+ = 2VO2+ + H2O +# log_k 3.8 +# delta_h 30 kJ +Pb3(VO4)2 + Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O + log_k 6.14 + delta_h -72.6342 kJ +Pb2V2O7 + Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O + log_k -1.9 + delta_h -26.945 kJ +AgVO3 + AgVO3 + 2H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kJ +Ag2HVO4 + Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O + log_k 1.48 + delta_h -0 kJ +Ag3H2VO5 + Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O + log_k 5.18 + delta_h -0 kJ +Fe(VO3)2 + Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O + log_k -3.72 + delta_h -61.6722 kJ +Mn(VO3)2 + Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O + log_k 4.9 + delta_h -92.4664 kJ +Mg(VO3)2 + Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O + log_k 11.28 + delta_h -136.649 kJ +Mg2V2O7 + Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O + log_k 26.36 + delta_h -255.224 kJ +Carnotite + KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O + log_k 0.23 + delta_h -36.4008 kJ +Tyuyamunite + Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O + log_k 4.08 + delta_h -153.134 kJ +Ca(VO3)2 + Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O + log_k 5.66 + delta_h -84.7678 kJ +Ca3(VO4)2 + Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O + log_k 38.96 + delta_h -293.466 kJ +Ca2V2O7 + Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O + log_k 17.5 + delta_h -159.494 kJ +Ca3(VO4)2:4H2O + Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O + log_k 39.86 + delta_h -0 kJ +Ca2V2O7:2H2O + Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O + log_k 21.552 + delta_h -0 kJ +Ba3(VO4)2:4H2O + Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O + log_k 32.94 + delta_h -0 kJ +Ba2V2O7:2H2O + Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O + log_k 15.872 + delta_h -0 kJ +NaVO3 + NaVO3 + 2H+ = Na+ + VO2+ + H2O + log_k 3.8582 + delta_h -30.1799 kJ +Na3VO4 + Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O + log_k 36.6812 + delta_h -184.61 kJ +Na4V2O7 + Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O + log_k 37.4 + delta_h -201.083 kJ +Halloysite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 9.5749 + delta_h -181.43 kJ +Kaolinite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 7.435 + delta_h -148 kJ +Greenalite + Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O + log_k 20.81 + delta_h -0 kJ +Chrysotile + Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O + log_k 32.2 + delta_h -196 kJ +Sepiolite + Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4 + log_k 15.76 + delta_h -114.089 kJ +Sepiolite(A) + Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 + log_k 18.78 + delta_h -0 kJ +PHASES +O2(g) + O2 + 4H+ + 4e- = 2H2O + log_k 83.0894 + delta_h -571.66 kJ +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + log_k -41.0452 + delta_h 257.133 kJ +CO2(g) + CO2 + H2O = 2H+ + CO3-2 + log_k -18.147 + delta_h 4.06 kJ +H2S(g) + H2S = H+ + HS- + log_k -8.01 + delta_h -0 kJ +H2Se(g) + H2Se = HSe- + H+ + log_k -4.96 + delta_h -15.3 kJ +Hg(g) + Hg = 0.5Hg2+2 + e- + log_k -7.8733 + delta_h 22.055 kJ +Hg2(g) + Hg2 = Hg2+2 + 2e- + log_k -14.9554 + delta_h 58.07 kJ +Hg(CH3)2(g) + Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ + log_k -73.7066 + delta_h 481.99 kJ +HgF(g) + HgF = 0.5Hg2+2 + F- + log_k 32.6756 + delta_h -254.844 kJ +HgF2(g) + HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ + log_k 12.5652 + delta_h -165.186 kJ +HgCl(g) + HgCl = 0.5Hg2+2 + Cl- + log_k 19.4966 + delta_h -162.095 kJ +HgBr(g) + HgBr = 0.5Hg2+2 + Br- + log_k 16.7566 + delta_h -142.157 kJ +HgBr2(g) + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -18.3881 + delta_h 54.494 kJ +HgI(g) + HgI = 0.5Hg2+2 + I- + log_k 11.3322 + delta_h -106.815 kJ +HgI2(g) + HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ + log_k -27.2259 + delta_h 114.429 kJ +# +# +SURFACE_MASTER_SPECIES + Goe_uni Goe_uniOH-0.5 # =FeO site on goethite + Goe_tri Goe_triO-0.5 # =Fe3O site on goethite + Hfocd_uni Hfocd_uniOH-0.5 # =FeO site on HFO + Hfocd_tri Hfocd_triO-0.5 # =Fe3O site on HFO +SURFACE_SPECIES +# +# Goethite +# + Goe_triO-0.5 = Goe_triO-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Goe_triO-0.5 + H+ = Goe_triOH+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 + Goe_uniOH-0.5 = Goe_uniOH-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 +# Na+ + Goe_triO-0.5 + Na+ = Goe_triONa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 + Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 +# K+ + Goe_triO-0.5 + K+ = Goe_triOK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.71 + Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.71 +# Cl- + Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 + Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 +# NO3- + Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 + Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5 + log_k 8.52 + -cd_music 1 -1 0 0 0 +# Ca+2 + Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 + log_k 3.65 + -cd_music 0.32 1.68 0 0 0 + Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+ + log_k -9.25 + -cd_music 0.32 0.68 0 0 0 +# Mg+2 + 2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+ + log_k 4.90 + -cd_music 0.71 1.29 0 0 0 + 2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+ + log_k -6.47 + -cd_music 0.71 0.29 0 0 0 +# CO3-2 + 2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O + log_k 22.33 + -cd_music 0.68 -0.68 0 0 0 +# PO4-3 + Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O + log_k 27.65 + -cd_music 0.28 -1.28 0 0 0 + 2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O + log_k 29.77 + -cd_music 0.46 -1.46 0 0 0 +# H3AsO3 + Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O + log_k 4.33 # Stachowicz et al 2006 + -cd_music 0.16 -0.16 0 0 0 + 2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH- + 2H2O + log_k 6.99 # Stachowicz et al 2006 + -cd_music 0.34 -0.34 0 0 0 +# AsO4-3 + Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O + log_k 25.88 + -cd_music 0.30 -1.30 0 0 0 + 2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O + log_k 29.41 + -cd_music 0.47 -1.47 0 0 0 + 2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O + log_k 33.72 + -cd_music 0.58 -0.58 0 0 0 +# H3BO3 + Goe_uniOH-0.5 + H3BO3 = Goe_uniOBH2O2-0.5 + H2O + log_k 1.99 + -cd_music 0.16 -0.16 0 0 0 + Goe_uniOH-0.5 + H3BO3 = Goe_uniOH3BO3-1.5 + H+ + log_k -8.31 + -cd_music 0.16 -0.16 0 0 0 +# CrO4-2 + Goe_uniOH-0.5 + H+ + CrO4-2 = Goe_uniOCrO3-1.5 + H2O + log_k 12.45 + -cd_music 0.5 -1.5 0 0 0 +# MoO4-2 + Goe_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Goe_uniOMo(OH)5-0.5 + log_k 18.25 + -cd_music 0.5 -0.5 0 0 0 # RH99 + Goe_uniOH-0.5 + H+ + MoO4-2 = Goe_uniOMoO3-1.5 + H2O + log_k 12.28 + -cd_music 0.5 -1.5 0 0 0 # RH99 +# SO4-2 + Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniSO4-1.5 + H2O + log_k 9.21 + -cd_music 0.65 -1.65 0 0 0 # RH99 + 2Goe_uniOH-0.5 + 2H+ +SO4-2 = Goe_uni2SO4- + 2H2O + log_k 19.01 + -cd_music 1.5 -0.5 0 0 0 + Goe_uniOH-0.5 + 2H+ + SO4-2 = Goe_uniSO4H-0.5 + H2O + log_k 3.97 + -cd_music 1.5 -0.5 0 0 0 # RH99 + 2Goe_uniOH-0.5 + 3H+ +SO4-2 = Goe_uni2SO4H + 2H2O + log_k 19.00 + -cd_music 1 0 0 0 0 +# Sb(OH)3 + Goe_uniOH-0.5 + Sb(OH)3 = Goe_uniOSb(OH)2-0.5 + H2O + log_k 15.55 + -cd_music 0.16 -0.16 0 0 0 + 2Goe_uniOH-0.5 + Sb(OH)3 = Goe_uni2O2Sb(OH)- + 2H2O + log_k 25.22 + -cd_music 0.34 -0.34 0 0 0 +# Sb(OH)6- + Goe_uniOH-0.5 + Sb(OH)6- = Goe_uniOSb(OH)5-1.5 + H2O + log_k 6.66 + -cd_music 0.84 -1.83 0 0 0 + 2Goe_uniOH-0.5 + Sb(OH)6- = Goe_uni2O2Sb(OH)4-2 + 2H2O + log_k -7.80 + -cd_music 1.67 -2.66 0 0 0 +# HSeO3- + 2Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uni2SeO3- + 2H2O + log_k 4.33 + -cd_music 0.72 -0.72 0 0 0 + 2Goe_uniOH-0.5 + 2H+ + HSeO3- = Goe_uni2HSeO3 + 2H2O + log_k 9.46 + -cd_music 1.03 -0.03 0 0 0 + Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uniSeO3H-0.5 + H2O + log_k 6.85 + -cd_music 0.43 -0.43 0 0 0 + Goe_uniOH-0.5 + HSeO3- = Goe_uniSeO3-1.5 + H2O + log_k 2.29 + -cd_music 0.20 -1.20 0 0 0 +# SeO4-2 + Goe_uniOH-0.5 + H+ + SeO4-2 = Goe_uniSeO4-1.5 + H2O + log_k 10.48 + -cd_music 0.50 -1.50 0 0 0 + 2Goe_uniOH-0.5 + SeO4-2 + 2H+ = Goe_uni2SeO4- + 2H2O + log_k -5.84 + -cd_music 1. -1. 0 0 0 + Goe_uniOH-0.5 + 2H+ + SeO4-2 = Goe_uniOH2SeO4H-0.5 + log_k -2.19 + -cd_music 0.50 -0.50 0 0 0 +# +# HFO +# + Hfocd_triO-0.5 = Hfocd_triO-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Hfocd_triO-0.5 + H+ = Hfocd_triOH+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 + Hfocd_uniOH-0.5 = Hfocd_uniOH-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Hfocd_uniOH-0.5 + H+ = Hfocd_uniOH2+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 +# Na+ + Hfocd_triO-0.5 + Na+ = Hfocd_triONa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 + Hfocd_uniOH-0.5 + Na+ = Hfocd_uniOHNa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 +# K+ + Hfocd_triO-0.5 + K+ = Hfocd_triOK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.71 + Hfocd_uniOH-0.5 + K+ = Hfocd_uniOHK+0.5 + -cd_music 0 1 0 0 0 + log_k 1.71 +# Cl- + Hfocd_triO-0.5 + H+ + Cl- = Hfocd_triOHCl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 + Hfocd_uniOH-0.5 + H+ + Cl- = Hfocd_uniOH2Cl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 +# NO3- + Hfocd_triO-0.5 + H+ + NO3- = Hfocd_triOHNO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 + Hfocd_uniOH-0.5 + H+ + NO3- = Hfocd_uniOH2NO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 +# Ca+2 + Hfocd_triO-0.5 + Ca+2 = Hfocd_triOCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 + log_k 3.65 + -cd_music 0.32 1.68 0 0 0 + Hfocd_uniOH-0.5 + Ca+2 + H2O = Hfocd_uniOHCaOH+0.5 + H+ + log_k -9.25 + -cd_music 0.32 1.68 0 0 0 +# Mg+2 + 2Hfocd_uniOH-0.5 + Mg+2 = (Hfocd_uniOH)2Mg+ + log_k 4.90 + -cd_music 0.71 1.29 0 0 0 + 2Hfocd_uniOH-0.5 + Mg+2 + H2O = (Hfocd_uniOH)2MgOH + H+ + log_k -6.47 + -cd_music 0.71 1.29 0 0 0 +# CO3-2 + 2Hfocd_uniOH-0.5 + 2H+ + CO3-2 = (Hfocd_uniO)2CO- + 2H2O + log_k 22.33 + -cd_music 0.68 -0.68 0 0 0 +# H3AsO3 + Hfocd_uniOH-0.5 + H3AsO3 = Hfocd_uniOAs(OH)2-0.5 + H2O + log_k 5.31 + -cd_music 0.16 -0.16 0 0 0 + + 2Hfocd_uniOH-0.5 + H3AsO3 = (Hfocd_uniO)2AsOH- + 2H2O + log_k 5.89 + -cd_music 0.34 -0.34 0 0 0 +# AsO4-3 + Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = Hfocd_uniOAsO2OH-1.5 + H2O + log_k 25.83 + -cd_music 0.30 -1.30 0 0 0 + 2Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = (Hfocd_uniO)2AsO2-2 + 2H2O + log_k 28.11 + -cd_music 0.47 -1.47 0 0 0 + 2Hfocd_uniOH-0.5 + 3H+ + AsO4-3 = (Hfocd_uniO)2AsOOH- + 2H2O + log_k 33.41 + -cd_music 0.58 -0.58 0 0 0 +# H3BO3 + Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOBH2O2-0.5 + H2O + log_k 1.92 + -cd_music 0.16 -0.16 0 0 0 + Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOH3BO3-1.5 + H+ + log_k -8.10 + -cd_music 0.16 -0.16 0 0 0 +# CrO4-2 + Hfocd_uniOH-0.5 + H+ + CrO4-2 = Hfocd_uniOCrO3-1.5 + H2O + log_k 11.11 + -cd_music 0.5 -1.5 0 0 0 +# MoO4-2 + Hfocd_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Hfocd_uniOMo(OH)5-0.5 + log_k 14.94 + -cd_music 0.5 -0.5 0 0 0 # RH99 + Hfocd_uniOH-0.5 + H+ + MoO4-2 = Hfocd_uniOMoO3-1.5 + H2O + log_k 11.38 + -cd_music 0.5 -1.5 0 0 0 # RH99 +# SO4-2 + Hfocd_uniOH-0.5 + H+ + SO4-2 = Hfocd_uniSO4-1.5 + H2O + log_k 2.77 + -cd_music 0.65 -1.65 0 0 0 # RH99 + 2Hfocd_uniOH-0.5 + 2H+ +SO4-2 = Hfocd_uni2SO4- + 2H2O + log_k 0.20 + -cd_music 1.5 -0.5 0 0 0 + Hfocd_uniOH-0.5 + 2H+ + SO4-2 = Hfocd_uniSO4H-0.5 + H2O + log_k 4.12 + -cd_music 1.5 -0.5 0 0 0 # RH99 + 2Hfocd_uniOH-0.5 + 3H+ +SO4-2 = Hfocd_uni2SO4H + 2H2O + log_k 17.68 + -cd_music 1 0 0 0 0 +# Sb(OH)6- + Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uniOSb(OH)5-1.5 + H2O + log_k 9.75 + -cd_music 0.84 -1.83 0 0 0 + 2Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uni2O2Sb(OH)4-2 + 2H2O + log_k -0.21 + -cd_music 1.67 -2.66 0 0 0 +# HSeO3- + 2Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uni2SeO3- + 2H2O + log_k 9.61 + -cd_music 0.72 -0.72 0 0 0 + 2Hfocd_uniOH-0.5 + 2H+ + HSeO3- = Hfocd_uni2HSeO3 + 2H2O + log_k 15.15 + -cd_music 1.03 -0.03 0 0 0 + Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uniSeO3H-0.5 + H2O + log_k 5.00 + -cd_music 0.43 -0.43 0 0 0 + Hfocd_uniOH-0.5 + HSeO3- = Hfocd_uniSeO3-1.5 + H2O + log_k 5.00 + -cd_music 0.20 -1.20 0 0 0 +# SeO4-2 + Hfocd_uniOH-0.5 + H+ + SeO4-2 = Hfocd_uniSeO4-1.5 + H2O + log_k 11.57 + -cd_music 0.50 -1.50 0 0 0 + 2Hfocd_uniOH-0.5 + SeO4-2 + 2H+ = Hfocd_uni2SeO4- + 2H2O + log_k 4.04 + -cd_music 1. -1. 0 0 0 + Hfocd_uniOH-0.5 + 2H+ + SeO4-2 = Hfocd_uniOH2SeO4H-0.5 + log_k 3.76 + -cd_music 0.50 -0.50 0 0 0 +# VO2+ + 2Hfocd_uniOH-0.5 + VO2+ = Hfocd_uni2O2VO + H2O + log_k 18.15 + -cd_music 1.50 -0.50 0 0 0 +END + + diff --git a/database/Kinec.v2.dat b/database/Kinec.v2.dat new file mode 100644 index 00000000..3b7166ba --- /dev/null +++ b/database/Kinec.v2.dat @@ -0,0 +1,12039 @@ +# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO. +# +# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), +# and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation). +# +# This database contains thermodynamic properties from the Carbfix.dat (Voigt et al., 2018) and the llnl.dat database. +# The thermodynamic data for Gaspite, Variscite were taken from https://thermoddem.brgm.fr/ and Monazite-Ce was extracte from (A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018)) +# +# Several solid solutions have been added to the kinetics database to allow calculation of the release of metals from solid solutions. The solubilities of these solid solutions are based on the ideal mechanical mixing of the endmembers. These solid solutions are indicated in the kinetic part of the database by the suffix: _ss +# +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# README for the RATES blocks in the Kinec.v2.dat file + + +# Reference literature for derived kinetic fits can be found in Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation), along with pH and temperature conditions. Note the rated of minerals glauconite and struvite were not added to the current database due to lack of thermodynamic data. +# The uncertainties associated with the dissolution rates generated using this database have been described in original manuscripts, and caution should be taken when using rates extrapolated well beyond the limits of the available experimental data. + +# Below is a minimal example for such a KINETICS block, explaining the different parameters specific to KINEC.v2.dat. Other parameters can be specified as explained in the PHREEQC documentation. + +#------------------------------------------------ +##Example data block for mineral end-members: + +#KINETICS +#Albite # Name of the mineral +# -m0 1e-3 # Initial moles of mineral +# -parms 0 100 0 0 # Four parameters as explained below + +##Example data block for selected mineral solid solutions (the identntity of the solid solutions are listed in Appendix in Hermanska et al. (2022)): + +#KINETICS +#Augite_ss # Name of the mineral +# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions. +# -m0 100 # Initial moles of mineral +# -parms 0 0.0088183 0 2 # Four parameters as explained below + +#------------------------------------------------ +#Parameters: +#Four parameters are necessary when using rates from Kenec.dat: + +# - The first parameter specifies if the specific surface area is entered as m2 per g of rock (0) or m2 per kg of water (1) + +# - The second parameter specifies the specific surface area of the mineral (in m2/g or m2/kgw depending on the choice of the first parameter) + +# - The third parameters define how the surface area changes during dissolution and has three possible values. This option is only available when the first parameter is 0. If the first parameter is 1, the surface area is always constant. +# 0: The surface area changes linearly with the moles of the mineral present +# 1: The surface area changes according to the geometry of dissolving cubes or spheres + +#- The fourth parameter specifies the dissolution and precipitation option +# 0: allow dissolution and precipitation +# 1: allow precipitation only +# 2: allow dissolution only +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# +# References for KINEC.v2.dat database description: +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2022) A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology. 597, 120807. https://doi.org/10.1016/j.chemgeo.2022.120807 +# +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2023) A comprehensive and internally consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology. 636, 121632 https://doi.org/10.1016/j.chemgeo.2023.121632 +# +# and +# +# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation) +# ***the thermodynamic database is described below ******************* + +# +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.01 25 60 100 + 150 200 250 300 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B -36.44179 +Ba Ba+2 0 Ba 137.3270 +C(-4) CH4 0 CH4 -33.31051 +C(-3) C2H6 0 C2H6 -30.54674 +C(-2) C2H4 0 C2H4 -28.08539 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C -23.87691 +C(+4) HCO3- 1 HCO3 -22.05727 +Ca Ca+2 0 Ca 40.078 +Ce Ce+3 0 Ce 140.115 +Ce(+2) Ce+2 0 Ce +Ce(+3) Ce+3 0 Ce +Ce(+4) Ce+4 0 Ce +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl -17.43358 +Cl(1) ClO- 0 Cl -16.11094 +Cl(3) ClO2- 0 Cl -14.87484 +Cl(5) ClO3- 0 Cl -13.71476 +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cd Cd+2 0 Cd 112.411 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +E e- 0 0 0 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Gd Gd+3 0 Gd 157.25 +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +P HPO4-2 2 P 30.9738 +P(5) HPO4-2 2 P +Pb Pb+2 0 Pb 207.20 +Pb(+2) Pb+2 0 Pb +Pb(+4) Pb+4 0 Pb +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sc Sc+3 0 Sc 44.9559 +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Sr Sr+2 0.0 Sr 87.62 +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +Zn Zn+2 0 Zn 65.39 + + + +SOLUTION_SPECIES + +#------------------ +# 31 basis species +#------------------ + +Al+3 = Al+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -128.681 kcal/mol + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 + +B(OH)3 = B(OH)3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -256.82 kcal/mol + -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 + +Ca+2 = Ca+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -129.8 kcal/mol + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 + +Cd+2 = Cd+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol + +Cl- = Cl- + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -39.933 kcal/mol + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 + +Co+2 = Co+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -13.9 kcal/mol + -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 + +CrO4-2 = CrO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -210.6 kcal/mol + -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 + +Cu+2 = Cu+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH 15.7 kcal/mol + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 + +e- = e- + +Eu+3 = Eu+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -144.7 kcal/mol + -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 + +F- = F- + -llnl_gamma 3.5000 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -80.15 kcal/mol + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # APP14 + +Fe+2 = Fe+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -22.05 kcal/mol + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 + +Gd+3 = Gd+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.2 kcal/mol + -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 + +H+ = H+ + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -0 kJ/mol + +HCO3- = HCO3- + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.898 kcal/mol + -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 + +HPO4-2 = HPO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -308.815 kcal/mol + -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 + +K+ = K+ + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -60.27 kcal/mol + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 + +Li+ = Li+ + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -66.552 kcal/mol + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 + +Mg+2 = Mg+2 + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -111.367 kcal/mol + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 + +Mn+2 = Mn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -52.724 kcal/mol + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 + +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -238.5 kcal/mol + -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 + +NH3 = NH3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -19.44 kcal/mol + -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 + +Na+ = Na+ + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -57.433 kcal/mol + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 + +Ni+2 = Ni+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -12.9 kcal/mol + -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 + +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -68.317 kcal/mol + +SO4-2 = SO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -217.4 kcal/mol + -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 + +Sc+3 = Sc+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -146.8 kcal/mol + -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 + +SiO2 = SiO2 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -209.775 kcal/mol + -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 + +Sm+3 = Sm+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -165.2 kcal/mol + -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 + +Th+4 = Th+4 + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -183.8 kcal/mol + -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 + +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 + log_k 0 +# deltafH -0 kcal/mol + -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 + +UO2+2 = UO2+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -1019 kJ/mol + -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 + +Zn+2 = Zn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -36.66 kcal/mol + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 + +Ba+2 = Ba+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol + +Ce+3 = Ce+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol + +Pb+2 = Pb+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol + +Sr+2 = Sr+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol +#------------------- +# 40 Redox couples +#------------------- + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol +# deltafH -2.9 kcal/mol + -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 +# Range 0-350 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol +# deltafH -3.85 kcal/mol + -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 +# Range 0-350 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 +# Extrapol supcrt92 +# Ref SH88 + +.5 O2 + 2 HS- = S2-2 + H2O + -llnl_gamma 4.0 + log_k 33.2673 +# deltafH -0 kcal/mol + -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 + -mass_balance S(-2)2 +# Range 0-350 + -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 +# deltafH -0 kcal/mol + -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 +# Range 0-350 + -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 +# Extrapol supcrt92 +# Ref SH88 + +H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol +# deltafH -21.01 kcal/mol + -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 +# Range 0-350 + -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3.0 + log_k -228.6072 +# deltafH -0 kcal/mol + #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 + -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 +# Range 0-350 + -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol +# deltafH 24.65 kcal/mol + #analytic -0.30329e2 0.71187e-1 -0.73140e5 + -analytic 6e-2 3.60e-2 -7.17e4 +# Range 0-350 + -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol +# deltafH -28.91 kcal/mol + -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 +# Range 0-350 + -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 +# Extrapol supcrt92 +# Ref SM93 + +Cl- + 0.5 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol +# deltafH -25.6 kcal/mol + -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 +# Range 0-350 + -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +O2 + Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol +# deltafH -15.9 kcal/mol + -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 +# Range 0-350 + -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol +# deltafH -24.85 kcal/mol + -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 +# Range 0-350 + -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol +# deltafH -30.91 kcal/mol + -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 +# Range 0-350 + -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol +# deltafH 22 kcal/mol + -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 +# Range 0-350 + -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol +# deltafH -34.3 kcal/mol + -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 +# Range 0-350 + -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C + +5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9.0 + log_k 8.3842 + -delta_H -81.0336 kJ/mol +# deltafH -57 kcal/mol + -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 +# Range 0-350 + -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C + +Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol +# deltafH 17.132 kcal/mol + -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 +# Range 0-350 + -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol +# deltafH -126.1 kcal/mol + -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 +# Range 0-350 + -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9.0 + log_k 8.4899 + -delta_H -97.209 kJ/mol +# deltafH -11.85 kcal/mol + -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 +# Range 0-350 + -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H2O = H2 + 0.5 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol +# deltafH -1 kcal/mol + -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 +# Range 0-350 + -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol +# deltafH -185.38 kcal/mol + -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 +# Range 0-350 + -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol +# deltafH -34.895 kcal/mol + -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 +# Range 0-350 + -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76mac match + +2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol +# deltafH -156 kcal/mol + -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 +# Range 0-350 + -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3.0 + log_k 116.4609 + -delta_H -687.08 kJ/mol +# deltafH -2.495 kcal/mol + -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 +# Range 0-350 + -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 +# Extrapol supcrt92 +# Ref SHS89 + +1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol +# deltafH -25 kcal/mol + -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 +# Range 0-350 + -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3.0 + log_k 62.1001 + -delta_H -387.045 kJ/mol +# deltafH -49.429 kcal/mol + -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 +# Range 0-350 + -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5.0 + log_k -25.2076 +# deltafH -0 kcal/mol + -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 +# Range 0-350 + -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O + -llnl_gamma 4.0 + log_k 41.8289 +# deltafH -0 kcal/mol + -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 +# Range 0-350 + -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4.0 + log_k 70.7489 +# deltafH -0 kcal/mol + -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 +# Range 0-350 + -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 +# Extrapol supcrt92 +# Ref SH88 + +O2 + H+ + 3 HS- = S3-2 + 2 H2O + -llnl_gamma 4.0 + log_k 79.3915 +# deltafH -0 kcal/mol + -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 + -mass_balance S(-2)3 +# Range 0-350 + -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 +# Extrapol supcrt92 +# Ref SH88 + +3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O + -llnl_gamma 4.0 + log_k -6.2316 +# deltafH -0 kcal/mol + -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 +# Range 0-350 + -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 +# Extrapol supcrt92 +# Ref SSW+97 + +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O + -llnl_gamma 4.0 + log_k 125.2958 +# deltafH -0 kcal/mol + -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 + -mass_balance S(-2)4 +# Range 0-350 + -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 +# Extrapol supcrt92 +# Ref SH88 + +4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O + -llnl_gamma 4.0 + log_k -38.3859 +# deltafH -0 kcal/mol + -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 +# Range 0-350 + -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 +# Extrapol supcrt92 +# Ref SSW+97 + +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O + -llnl_gamma 4.0 + log_k 170.9802 +# deltafH -0 kcal/mol + -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 + -mass_balance S(-2)5 +# Range 0-350 + -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 +# Extrapol supcrt92 +# Ref SH88 + +5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O + -llnl_gamma 4.0 + log_k -99.4206 +# deltafH -0 kcal/mol + -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 +# Range 0-350 + -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 +# Extrapol supcrt92 +# Ref SSW+97 + +H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O + -llnl_gamma 3.5 + log_k 3.0070 +# deltafH -0 kcal/mol + -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 +# Range 0-350 + -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol +# deltafH -151.9 kcal/mol + -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 +# Range 0-350 + -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol +# deltafH -120.5 kcal/mol + -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 +# Range 0-350 + -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol +# deltafH -489.1 kJ/mol + -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 +# Range 0-350 + -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol +# deltafH -591.2 kJ/mol + -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 +# Range 0-350 + -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol +# deltafH -1025.13 kJ/mol + -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 +# Range 0-350 + -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +#--------------------------- +# 156 other aqueous species +#--------------------------- + +2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol +# deltafH -372.08 kcal/mol + -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 +# Range 0-350 + -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 +# Extrapol supcrt92 +# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C + +4 H2O + Al+3 = Al(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol +# deltafH -222.079 kcal/mol + -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 +# Range 0-350 + -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +H2O + Al+3 = Al(OH)+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol +# deltafH -185.096 kcal/mol + -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 +# Range 0-350 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol +# deltafH -184.6 kcal/mol + -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 +# Range 0-350 + -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 +# Extrapol supcrt92 +# Ref SH88 + +HCO3- + H+ = CO2 + H2O + -CO2_llnl_gamma + log_k 6.3447 + -delta_H -9.7027 kJ/mol +# deltafH -98.9 kcal/mol + -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 +# Range 0-350 + -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol +# deltafH -161.385 kcal/mol + -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 +# Range 0-350 + -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -56.0505 + -delta_H 344.151 kJ/mol +# deltafH 36 kcal/mol + -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 +# Range 0-350 + -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HCO3- + H+ = HCOOH + 0.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -39.0524 + -analytic -16.6 0.041 -10000 0 0 -1.205e-5 +# Range 0-350 + -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 +# Extrapol supcrt92 +# Ref Sho95 + +HCOOH = HCOO- + H+ + -llnl_gamma 3.5 # EQ3/6 data0.sup + log_k -3.752994 + -analytic -6.456 0.01694 0 0 0 -2.71e-5 +# Range 0-350 + -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 +# Extrapol supcrt92 +# Ref Sho95 + +2 HCO3- + 2 H+ = CH3COOH + 2 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -141.99219 + -analytic -6.037 0.0104 -42362 0 0 3.604e-5 +# Range 0-350 + -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 +# Extrapol supcrt92 +# Ref Sho95 + +CH3COOH = CH3COO- + H+ + -llnl_gamma 4.5 + log_k -4.7572 +# deltafH -0 kcal/mol + -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 +# Range 0-350 + -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 +# Extrapol supcrt92 +# Ref Sho95 + +2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k 6.631821 + -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 +# Range 0-350 + -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 +# Extrapol supcrt92 +# Ref SM93 + +3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 + -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat + log_k -363.088 + -analytic -8.04e2 1.877 0 0 0 -1.33e-3 +# Range 0-350 + -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 +# Extrapol supcrt92 +# Ref SH90 + +H+ + HCO3- + H2O = CH3OH + 1.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -117.9046 + -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 +# Range 0-350 + -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 +# Extrapol supcrt92 +# Ref SH90 + +H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -224.1415 + -analytic -423.8 0.989 -10003 0 0 -6.93e-4 +# Range 0-350 + -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CH2O + O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -86.57248 + -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 +# Range 0-350 + -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 +# Extrapol supcrt92 +# Ref SS93 + +2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol +# deltafH -362.65 kcal/mol + -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 +# Range 0-350 + -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Ca+2 + CH3COOH = CaCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol +# deltafH -245.62 kcal/mol + -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 +# Range 0-350 + -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol +# deltafH -287.39 kcal/mol + -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 +# Range 0-350 + -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol +# deltafH -169.25 kcal/mol + -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 +# Range 0-350 + -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 +# Extrapol supcrt92 +# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C + +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol +# deltafH -211.06 kcal/mol + -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 +# Range 0-350 + -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3.0 + log_k 2.1111 + -delta_H 5.4392 kJ/mol +# deltafH -345.9 kcal/mol + -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 +# Range 0-350 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol +# deltafH -251.46 kcal/mol + -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 +# Range 0-350 + -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol +# deltafH -373.73 kcal/mol + -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 +# Range 0-350 + -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + CH3COOH = CoCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol +# deltafH -132.08 kcal/mol + -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 +# Range 0-350 + -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + Cl- = CoCl+ + -llnl_gamma 4.0 + log_k 0.1547 + -delta_H 1.71962 kJ/mol +# deltafH -53.422 kcal/mol + -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 +# Range 0-350 + -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 74nau/ryz match + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4.0 + log_k 14.5192 + -delta_H -13.8783 kJ/mol +# deltafH -356.2 kcal/mol + -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 +# Range 0-350 + -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol +# deltafH -222.69 kcal/mol + -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 +# Range 0-350 + -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol +# deltafH -219.74 kcal/mol + -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 +# Range 0-350 + -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol +# deltafH -345.32 kcal/mol + -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 +# Range 0-350 + -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 +# Extrapol supcrt92 +# Ref SK93 + +Cu+ + CH3COOH = CuCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol +# deltafH -99.97 kcal/mol + -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 +# Range 0-350 + -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Cu+2 + CH3COOH = CuCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol +# deltafH -103.12 kcal/mol + -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 +# Range 0-350 + -Vm 4.9722 4.362 4.029 -2.9592 0.56810 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol +# deltafH -383.67 kcal/mol + -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 +# Range 0-350 + -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol +# deltafH -504.32 kcal/mol + -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 +# Range 0-350 + -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Eu+3 + CH3COOH = EuCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol +# deltafH -264.28 kcal/mol + -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 +# Range 0-350 + -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol +# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 + -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 +# Range 0-350 + -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4.0 + log_k 0.3819 + -delta_H 8.50607 kJ/mol +# deltafH -164 kcal/mol + -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 +# Range 0-350 + -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol +# deltafH -181.3 kcal/mol + -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 +# Range 0-350 + -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol +# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 + -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 +# Range 0-350 + -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol +# deltafH -261.8 kcal/mol + -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 +# Range 0-350 + -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4.0 + log_k 2.0253 + -delta_H -3.76978 kJ/mol +# deltafH -246.8 kcal/mol + -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 +# Range 0-350 + -Vm 13.946 26.2721 -4.579 -3.865 0.9527 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol +# deltafH -306.8 kcal/mol + -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 +# Range 0-350 + -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4.0 + log_k 2.8470 + -delta_H -19.9493 kJ/mol +# deltafH -290.6 kcal/mol + -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 +# Range 0-350 + -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol +# deltafH -457.6 kcal/mol + -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 +# Range 0-350 + -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol +# deltafH -307.5 kcal/mol + -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 +# Range 0-350 + -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol +# deltafH -201.8 kcal/mol + -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 +# Range 0-350 + -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol +# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 + -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 +# Range 0-350 + -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol +# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 + -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 +# Range 0-350 + -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol +# deltafH -228.2 kcal/mol + -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 +# Range 0-350 + -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol +# deltafH -194.373 kcal/mol + -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 +# Range 0-350 + -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 62.3416 kJ/mol +# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 + -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 +# Range 0-350 + -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 +# Extrapol supcrt92 +# Ref HSS95 + +2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol +# deltafH -259.1 kcal/mol + -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 +# Range 0-350 + -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + CH3COOH = FeCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol +# deltafH -139.06 kcal/mol + -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 +# Range 0-350 + -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol +# deltafH -61.26 kcal/mol + -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 +# Range 0-350 + -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 +# Extrapol supcrt92 +# Ref SSH97 + +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol +# deltafH -180.018 kJ/mol + -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 +# Range 0-350 + -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 +# Extrapol supcrt92, 64cri/cob +# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C + +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol +# deltafH -100.37 kcal/mol + -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 +# Range 0-350 + -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 +# Extrapol supcrt92 +# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4.0 + log_k -9.5 + -analytic 1.706e-1 0 -2.883e3 +# Range 0-350 + -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 +# Extrapol supcrt92 +# Ref SSW+97, Marion+03,08 match + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 +# deltafH -0 kcal/mol + -analytic 5.300 0 -2.272e3 +# Range 0-350 + -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 +# Extrapol supcrt92 +# Ref SSW+97, Marion+08 match + +2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol +# deltafH -401.74 kcal/mol + -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 +# Range 0-350 + -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol +# deltafH -521.58 kcal/mol + -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 +# Range 0-350 + -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Gd+3 + CH3COOH = GdCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol +# deltafH -283.1 kcal/mol + -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 +# Range 0-350 + -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol +# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 + -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 +# Range 0-350 + -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 +# Extrapol supcrt92 +# Ref HSS95 + +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol +# deltafH -200.6 kcal/mol + -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 +# Range 0-350 + -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol +# deltafH -239 kcal/mol + -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 +# Range 0-350 + -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol +# deltafH -280.2 kcal/mol + -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 +# Range 0-350 + -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol +# deltafH -324.3 kcal/mol + -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 +# Range 0-350 + -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol +# deltafH -476.6 kcal/mol + -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 +# Range 0-350 + -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol +# deltafH -326.7 kcal/mol + -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 +# Range 0-350 + -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol +# deltafH -219.8 kcal/mol + -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 +# Range 0-350 + -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol +# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 + -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 +# Range 0-350 + -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol +# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 + -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 +# Range 0-350 + -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol +# deltafH -247.2 kcal/mol + -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 +# Range 0-350 + -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol +# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 + -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 +# Range 0-350 + -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol +# deltafH -376.8 kcal/mol + -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 + #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 +# Range 0-350 + -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 +# Extrapol supcrt92 +# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4.0 + log_k 12.0709 + -delta_H 19.7192 kJ/mol +# deltafH -544.6 kcal/mol + -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 +# Range 0-350 + -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H -4.20492 kJ/mol +# deltafH -309.82 kcal/mol + -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 +# Range 0-350 + -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 +# Extrapol supcrt92 +# Ref SH88 + +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4.0 + log_k 14.4165 + -delta_H 21.8112 kJ/mol +# deltafH -544.1 kcal/mol + -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 +# Range 0-350 + -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3.0 + log_k 9.3751 + -delta_H 3.74468 kJ/mol +# deltafH -307.92 kcal/mol + -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 +# Range 0-350 + -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 +# Extrapol supcrt92 +# Ref SHS89 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3.0 + log_k 15.9263 + -delta_H 29.7226 kJ/mol +# deltafH -2268.6 kJ/mol + -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 +# Range 0-350 + -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 + +3 H2O + Al+3 = Al(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol +# deltafH -230.73 kcal/mol + -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 +# Range 0-350 + -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel + +H+ + CN- = HCN + -llnl_gamma 3.0 + log_k 9.2359 + -delta_H -43.5136 kJ/mol +# deltafH 25.6 kcal/mol + -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 +# Range 0-350 + -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 +# Extrapol supcrt92 +# Ref SM93 + +H+ + Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 +# deltafH -0 kcal/mol + -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 +# Range 0-350 + -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 +# Extrapol supcrt92, ? +# Ref MS97, 87rua/sew match + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4.0 + log_k 6.4944 + -delta_H 2.9288 kJ/mol +# deltafH -209.9 kcal/mol + -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 +# Range 0-350 + -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +NO2- + H+ = HNO2 + -llnl_gamma 3.0 + log_k 3.2206 + -delta_H -14.782 kJ/mol +# deltafH -119.382 kJ/mol + -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 +# Range 0-350 + -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 match + +NO3- + H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol +# deltafH -45.41 kcal/mol + -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 +# Range 0-350 + -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 +# Extrapol supcrt92 +# Ref SSW+97, SHS89 + +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4.0 + log_k 5.4498 + -delta_H 23.3326 kJ/mol +# deltafH -2274.99 kJ/mol + -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 +# Range 0-350 + -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C + +SO3-2 + H+ = HSO3- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H 9.33032 kJ/mol +# deltafH -149.67 kcal/mol + -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 +# Range 0-350 + -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 +# Extrapol supcrt92 +# Ref SH88 + +SO4-2 + H+ = HSO4- + -llnl_gamma 4.0 + log_k 1.9791 + -delta_H 20.5016 kJ/mol +# deltafH -212.5 kcal/mol + -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 +# Range 0-350 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol +# deltafH -271.88 kcal/mol + -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 +# Range 0-350 + -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol +# deltafH -292.9 kcal/mol + -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + CH3COOH = KCH3COO + H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol +# deltafH -175.22 kcal/mol + -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol +# deltafH -96.81 kcal/mol + -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 +# Range 0-350 + -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3.0 + log_k 0.8136 + -delta_H 29.8319 kJ/mol +# deltafH -270.54 kcal/mol + -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 +# Range 0-350 + -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ = KSO4- + -llnl_gamma 4.0 + log_k 0.8796 + -delta_H 2.88696 kJ/mol +# deltafH -276.98 kcal/mol + -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 +# Range 0-350 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol +# deltafH -304.67 kcal/mol + -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 +# Range 0-350 + -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + CH3COOH = LiCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol +# deltafH -184.24 kcal/mol + -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 +# Range 0-350 + -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol +# deltafH -105.68 kcal/mol + -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 +# Range 0-350 + -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol +# deltafH -349.26 kcal/mol + -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 +# Range 0-350 + -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + CH3COOH = MgCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol +# deltafH -229.48 kcal/mol + -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 +# Range 0-350 + -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol +# deltafH -151.44 kcal/mol + -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 +# Range 0-350 + -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3.0 + log_k 2.4117 + -delta_H 19.6051 kJ/mol +# deltafH -1355.96 kJ/mol + -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 +# Range 0-350 + -Vm 2.4 -0.97 6.1 -2.74 # APP14 +# Extrapol supcrt92, 69hel +# Ref MS97, 82mar/smi match + +2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol +# deltafH -287.67 kcal/mol + -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 +# Range 0-350 + -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol +# deltafH -408.28 kcal/mol + -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 +# Range 0-350 + -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + CH3COOH = MnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol +# deltafH -169.56 kcal/mol + -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 +# Range 0-350 + -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4.0 + log_k 0.3013 + -delta_H 18.3134 kJ/mol +# deltafH -88.28 kcal/mol + -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 +# Range 0-350 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol +# deltafH -129.4 kcal/mol + -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 +# Range 0-350 + -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3.0 + log_k 2.3529 + -delta_H 14.1168 kJ/mol +# deltafH -266.75 kcal/mol + -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 +# Range 0-350 + -Vm -1.31 -1.83 62.3 -2.7 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol +# deltafH -265.2 kcal/mol + -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 +# Range 0-350 + -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 +# Extrapol supcrt92 +# Ref SK93 + +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.2410 + -delta_H -51.9234 kJ/mol +# deltafH -31.85 kcal/mol + -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 +# Range 0-350 + -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k 4.6964 + -delta_H -48.911 kJ/mol +# deltafH -147.23 kcal/mol + -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 +# Range 0-350 + -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol +# deltafH -292.4 kcal/mol + -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 +# Range 0-350 + -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + CH3COOH = NaCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol +# deltafH -173.54 kcal/mol + -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 +# Range 0-350 + -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol +# deltafH -96.12 kcal/mol + -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 +# Range 0-350 + -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol +# deltafH -332.74 kcal/mol + -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 +# Range 0-350 + -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + H2O = NaOH + H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol +# deltafH -112.927 kcal/mol + -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 +# Range 0-350 + -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol +# deltafH -251.28 kcal/mol + -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 +# Range 0-350 + -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol +# deltafH -374.03 kcal/mol + -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 +# Range 0-350 + -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + CH3COOH = NiCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol +# deltafH -131.45 kcal/mol + -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 +# Range 0-350 + -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol +# deltafH -51.4 kcal/mol + -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 +# Range 0-350 + -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 +# Extrapol supcrt92 +# Ref SSH97 + +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol +# deltafH -54.977 kcal/mol + -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 +# Range 0-350 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol +# deltafH -2271.1 kJ/mol + -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 +# Range 0-350 + -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol +# deltafH -305.3 kcal/mol + -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 +# Range 0-350 + -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4.0 + log_k 9.5934 +# deltafH -0 kcal/mol + -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 +# Range 0-350 + -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3.0 + log_k 9.0656 + -delta_H 26.7316 kJ/mol +# deltafH -77.194 kcal/mol + -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 +# Range 0-350 + -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 +# Extrapol supcrt92 +# Ref SHS89 + +2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol +# deltafH -389.32 kcal/mol + -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 +# Range 0-350 + -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol +# deltafH -511.84 kcal/mol + -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 +# Range 0-350 + -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sc+3 + CH3COOH = ScCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol +# deltafH -268.1 kcal/mol + -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 +# Range 0-350 + -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol +# deltafH -403.5 kcal/mol + -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 +# Range 0-350 + -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol +# deltafH -523.91 kcal/mol + -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 +# Range 0-350 + -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + CH3COOH = SmCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol +# deltafH -284.55 kcal/mol + -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 +# Range 0-350 + -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol +# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 + -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 +# Range 0-350 + -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol +# deltafH -201.7 kcal/mol + -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 +# Range 0-350 + -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol +# deltafH -240.3 kcal/mol + -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 +# Range 0-350 + -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol +# deltafH -281.7 kcal/mol + -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 +# Range 0-350 + -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol +# deltafH -326.2 kcal/mol + -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 +# Range 0-350 + -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol +# deltafH -477.8 kcal/mol + -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 +# Range 0-350 + -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol +# deltafH -327.9 kcal/mol + -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 +# Range 0-350 + -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol +# deltafH -221.6 kcal/mol + -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 +# Range 0-350 + -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol +# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 + -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 +# Range 0-350 + -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol +# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 + -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 +# Range 0-350 + -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol +# deltafH -247.7 kcal/mol + -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 +# Range 0-350 + -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol +# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 + -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 +# Range 0-350 + -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 20.0832 kJ/mol +# deltafH -377.8 kcal/mol + -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 +# Range 0-350 + -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 +# Extrapol supcrt92 +# Ref HSS95 + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol +# deltafH -1261.66 kJ/mol + -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 +# Range 0-350 + -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol +# deltafH -271.5 kcal/mol + -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 +# Range 0-350 + -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol +# deltafH -378.9 kcal/mol + -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 +# Range 0-350 + -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + CH3COOH = ZnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol +# deltafH -155.12 kcal/mol + -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 +# Range 0-350 + -Vm 4.8484 4.06 4.1473 -2.9468 0.41 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k 0.1986 + -delta_H 43.317 kJ/mol +# deltafH -66.24 kcal/mol + -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 +# Range 0-350 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3.0 + log_k 0.2507 + -delta_H 31.1541 kJ/mol +# deltafH -109.08 kcal/mol + -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 +# Range 0-350 + -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol +# deltafH -151.06 kcal/mol + -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 +# Range 0-350 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4.0 + log_k 0.8605 + -delta_H 4.98733 kJ/mol +# deltafH -195.2 kcal/mol + -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 +# Range 0-300 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97? + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4.0 + log_k -8.96 +# deltafH -0 kcal/mol + -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 +# Range 25-300 + -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 +# Extrapol supcrt92, ? +# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3.0 + log_k 2.3062 + -delta_H 15.277 kJ/mol +# deltafH -1047.71 kJ/mol + -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 +# Range 0-200 + -Vm 2.51 0 18.8 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +HS- + H+ = H2S + -llnl_gamma 3.0 + log_k 6.97791 # SS97 + -analytic -782.43945 -0.361261 20565.7315 328.67496 0 1.6722e-4 # SS97 + -Vm 7.81 2.96 -0.46 # phreeqc.dat + +2 H2O + Al+3 = Al(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -10.5945 # llnl.dat + -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 # llnl.dat + -Vm 2.1705 -2.4811 6.7241 -2.6763 0.95700 0 0 0 0 0 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Al+3 + SiO2 + 2 H2O = AlH3SiO4+2 + H+ + -llnl_gamma 4.5 + log_k -2.38 # P+96 + -analytic 5.241793953846094 0.005624769230769303 -2772.442855034987 0 0 0 # P+96 + -Vm 0.16 -7.23 8.61 -2.4800 0.88000 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +SO4-2 + Al+3 = AlSO4+ + -llnl_gamma 4.0 + log_k 3.17527 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6034.286233487146 -2.009118445366823 225586.09598339273 2388.3098402377414 -8.473342720127227e6 0.000736431615071334 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1.833 -3.3057 7.0494 -2.6423 2.4143 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +4 H2O + Na+ + Al+3 = NaAl(OH)4 + 4 H+ + -llnl_gamma 3.0 + log_k -22.9 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -319.6003434647659 -0.1452549158200939 2048.487394301387 134.79387929123214 -579779.0987586592 0.00006885771169878286 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 9.1267 14.3411 0.1121 -3.3719 0 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + CO3-2 = MgCO3 + -llnl_gamma 3.0 + log_k 3.01 # SBS14 + -analytic 5.5093 -0.00017143 -734.208 0 0 0 # SBS14 + -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 # SSH97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + HCO3- = MgHCO3+ + -llnl_gamma 4.0 + log_k 1.10 # SBS14 + -analytic -8.8935 0.01694 1474.786 0 0 0 # SBS14 + -Vm 3.271 0.206 5.669 -2.7880 0.59900 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + CO3-2 = NaCO3- + -llnl_gamma 4.0 + log_k 1.01 # SBS13 + -analytic 4.1659 0 -941.150 0 0 0 # SBS13 + -Vm 7.642732 2.993503 2.328077 -2.902751 1.507948 # DEW17 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k -0.18 # SBS13 + -analytic 1.8528 0 -606.240 0 0 0 # SBS13 + -Vm 0.431 # APP14 + +HCO3- + Ca+2 = CaHCO3+ + -llnl_gamma 4.0 + log_k 1.0467 # llnl.dat + -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 # llnl.dat + -Vm 3.706 1.267 5.252 -2.8310 0.30800 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + SO4-2 = NaSO4- + -llnl_gamma 4.0 + log_k 0.702779 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08 + -analytic -1515.4130255698833 -0.5496881710640973 53009.74446438346 607.5403646933713 -1.7958467164664706e6 0.00021478523226344507 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # APP14 + +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.6502 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -311.3248470052558 -0.1252808696431922 9665.364708433648 127.49811415837463 -849396.8730633351 0.00005263379396466626 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -3.7118 -16.8408 12.3595 -2.0827 0.7191 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -12.0185 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -741.3725966104283 -0.26505708328056 26205.378230673232 296.5340355414264 -1.972081032472368e6 0.00010032479998977653 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.7401 -1.0905 6.1776 -2.7338 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -21.6225 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1533.5014901840032 0.45075510400897445 -69859.23735739749 -593.4694075764281 2.3641904800567343e6 -0.00014964010950998835 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.3837 -1.9602 6.5182 -2.6979 1.4662 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +2 H2O + Fe+2 = Fe(OH)2 + 2 H+ + -llnl_gamma 3.0 + log_k -20.4049 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -325.1339790725869 -0.1345716716871417 5315.653600095374 132.16984714439332 -459607.68923879805 0.000057906348553908315 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -0.5029 -9.0053 9.2791 -2.4066 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +3 H2O + Fe+2 = Fe(OH)3- + 3 H+ + -llnl_gamma 4.0 + log_k -29.208 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1906.044327275795 0.5662477247894362 -88119.68431429783 -741.1535184277503 3.7592690582787376e6 -0.0001898657106678743 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 0.6272 -6.244 8.1905 -2.5208 1.8564 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO- = HClO + -llnl_gamma 3.0 + log_k 7.55236 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2041.6086043936152 -0.6683042462929405 80422.12116400951 805.7772200117705 -3.2667035060825506e6 0.00024280864184851264 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 5.5927 5.8751 3.4387 -3.0218 -0.1734 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO2- = HClO2 + -llnl_gamma 3.0 + log_k 1.98189 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2249.8186120868168 -0.7355468012526403 86690.01133768198 887.6588357902062 -3.5397309172713878e6 0.00026672471518723433 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 7.6706 10.9455 1.4527 -3.2314 -0.3415 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + S2O3-- = HS2O3- + -llnl_gamma 4.0 + log_k 1.68836 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1611.0948316547294 -0.5495686401519247 59194.43018784251 640.1240524484979 -2.166923306383505e6 0.00020844502892650532 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 6.1964 7.351 2.8549 -3.0828 1.1676 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +K+ + H2O = KOH + H+ + -llnl_gamma 3.0 + log_k -14.4386 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -477.55011247018905 -0.1442523288404146 18222.588641689916 183.69951482387626 -1.2139398662316576e6 0.0000461802984447927 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 3.7938 1.4839 5.1619 -2.8402 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + + + +#--------------------------- +# 66 other aqueous species +#--------------------------- +H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ + -llnl_gamma 4.0 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + + HCO3- + Ba+2 = BaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol + -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 +# -Range: 0-300 + + Cl- + Ba+2 = BaCl+ + -llnl_gamma 4.0 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol + -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 +# -Range: 0-300 + + F- + Ba+2 = BaF+ + -llnl_gamma 4.0 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol + -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 +# -Range: 0-300 + + NO3- + Ba+2 = BaNO3+ + -llnl_gamma 4.0 + log_k +0.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol + + H2O + Ba+2 = BaOH+ + H+ + -llnl_gamma 4.0 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol + + +Ce+3 + 0.5 H2O = Ce+2 + H+ +0.25 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol + +H+ + Ce+3 + 0.25 O2 = Ce+4 +0.5 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to ca + +2.0 HCO3- + Ce+3 = Ce(CO3)2- +2.0 H+ + -llnl_gamma 4.0 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(HPO4)2- + -llnl_gamma 4.0 + log_k +8.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Ce+4 = Ce(OH)2+2 +2.0 H+ + -llnl_gamma 4.5 + log_k +2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(PO4)2-3 +2.0 H+ + -llnl_gamma 4.0 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + 2.0 Ce+4 = Ce2(OH)2+6 +2.0 H+ + -llnl_gamma 6.0 + log_k +3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol + +5.0 H2O + 3.0 Ce+3 = Ce3(OH)5+4 +5.0 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol + +HCO3- + Ce+3 = CeCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol + -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 +# -Range: 0-300 + +Cl- + Ce+3 = CeCl+2 + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol + -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 +# -Range: 0-300 + +2.0 Cl- + Ce+3 = CeCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol + -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 +# -Range: 0-300 + +3.0 Cl- + Ce+3 = CeCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol + -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 +# -Range: 0-300 + +4.0 Cl- + Ce+3 = CeCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol + -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 +# -Range: 0-300 + +ClO4- + Ce+3 = CeClO4+2 + -llnl_gamma 4.5 + log_k +1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol + -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 +# -Range: 0-300 + +F- + Ce+3 = CeF+2 + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol + -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 +# -Range: 0-300 + +2.0 F- + Ce+3 = CeF2+ + -llnl_gamma 4.0 + log_k +7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol + -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 +# -Range: 0-300 + +3.0 F- + Ce+3 = CeF3 + -llnl_gamma 3.0 + log_k +9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol + -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 +# -Range: 0-300 + +4.0 F- + Ce+3 = CeF4- + -llnl_gamma 4.0 + log_k +11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol + -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 +# -Range: 0-300 + +HPO4-2 + H+ + Ce+3 = CeH2PO4+2 + -llnl_gamma 4.5 + log_k +9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol + -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 +# -Range: 0-300 + +HCO3- + Ce+3 = CeHCO3+2 + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol + -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 +# -Range: 0-300 + +HPO4-2 + Ce+3 = CeHPO4+ + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +NO3- + Ce+3 = CeNO3+2 + -llnl_gamma 4.5 + log_k +1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 +# -Range: 0-300 + +H2O + Ce+3 = CeO+ +2.0 H+ + -llnl_gamma 4.0 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2- +4.0 H+ + -llnl_gamma 4.0 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol + -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2H +3.0 H+ + -llnl_gamma 3.0 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 +# -Range: 0-300 + +H2O + Ce+3 = CeOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 +# -Range: 0-300 + +H2O + Ce+4 = CeOH+3 + H+ + -llnl_gamma 5.0 + log_k +3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol + +HPO4-2 + Ce+3 = CePO4 + H+ + -llnl_gamma 3.0 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol + +SO4-2 + Ce+3 = CeSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol + -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 +# -Range: 0-300 + +2.0 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol + +2.0 HCO3- + Pb+2 = Pb(CO3)2-2 +2.0 H+ + -llnl_gamma 4.0 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0 ClO3- + Pb+2 = Pb(ClO3)2 + -llnl_gamma 3.0 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Pb+2 = Pb(OH)2 +2.0 H+ + -llnl_gamma 3.0 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0 H2O + Pb+2 = Pb(OH)3- +3.0 H+ + -llnl_gamma 4.0 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0 Pb+2 + H2O = Pb2OH+3 + H+ + -llnl_gamma 5.0 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0 H2O + 3.0 Pb+2 = Pb3(OH)4+2 +4.0 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +4.0 Pb+2 + 4.0 H2O = Pb4(OH)4+4 +4.0 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +8.0 H2O + 6.0 Pb+2 = Pb6(OH)8+4 +8.0 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol + + + Pb+2 + HCO3- = PbCO3 + H+ + -llnl_gamma 3.0 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + Cl- = PbCl+ + -llnl_gamma 4.0 + log_k +1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol + -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 +# -Range: 0-300 + +2.0 Cl- + Pb+2 = PbCl2 + -llnl_gamma 3.0 + log_k +2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol + -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 +# -Range: 0-300 + +3.0 Cl- + Pb+2 = PbCl3- + -llnl_gamma 4.0 + log_k +1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol + -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 +# -Range: 0-300 + +4.0 Cl- + Pb+2 = PbCl4-2 + -llnl_gamma 4.0 + log_k +1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol + -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 +# -Range: 0-300 + + Pb+2 + ClO3- = PbClO3+ + -llnl_gamma 4.0 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + F- = PbF+ + -llnl_gamma 4.0 + log_k +0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol + +2.0 F- + Pb+2 = PbF2 + -llnl_gamma 3.0 + log_k +1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 + H+ = PbH2PO4+ + -llnl_gamma 4.0 + log_k +1.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 = PbHPO4 + -llnl_gamma 3.0 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + NO3- = PbNO3+ + -llnl_gamma 4.0 + log_k +1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + H2O = PbOH+ + H+ + -llnl_gamma 4.0 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Pb+2 = PbP2O7-2 + H2O + -llnl_gamma 4.0 + log_k +7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HCO3- = SrCO3 +1.0 H+ + -llnl_gamma 3.0 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol + -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 Cl- = SrCl+ + -llnl_gamma 4.0 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol + -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 F- = SrF+ + -llnl_gamma 4.0 + log_k +0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol + -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 HPO4-2 + 1.0 H+ = SrH2PO4+ + -llnl_gamma 4.0 + log_k +0.7300 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HPO4-2 = SrHPO4 + -llnl_gamma 3.0 + log_k +2.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 NO3- = SrNO3+ + -llnl_gamma 4.0 + log_k +0.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 H2O = SrOH+ +1.0 H+ + -llnl_gamma 4.0 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + 1.0 Sr+2 = SrP2O7-2 +1.0 H2O + -llnl_gamma 4.0 + log_k +1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 SO4-2 = SrSO4 + -llnl_gamma 3.0 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol + + + +PHASES + +#------------ +# 375 solids +#------------ + +[(6)(CB)(CB)S] + S + O2 = SO2 + log_k 63.04 + -analytic 137.16 -0.320465 0 0 0 0.000241 +# Range 0-350 + -Vm 16.5 +# Extrapol supcrt92 +# Ref R01, calculations and fit by N17 + +[(aro)-O-(aro)] + O = 0.5 O2 + log_k -20.610681 + -delta_H 30.240 kcal/mol + -analytic -46.6 0.111 0 0 0 -7.99e-5 +# Range 0-350 + -Vm -2.4 +# Extrapol supcrt92 +# Ref RH98 + +Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol +# deltafH -1143.31 kcal/mol + -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 +# Range 0-300 + -Vm 129.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol +# deltafH -926.497 kcal/mol + -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 +# Range 0-350 + -Vm 92.81 +# Extrapol supcrt92 +# Ref HDN+78 + +Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 +# Range 0-300 + -Vm 9.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol +# deltafH -3441.04 kJ/mol + -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 +# Range 0-300 + -Vm 126.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol +# deltafH -51 kcal/mol + -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 +# Range 0-350 + -Vm 21.46 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol +# deltafH -937.05 kcal/mol + -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol +# deltafH -1447 kcal/mol + -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 +# Range 0-300 + -Vm 269.54 # Marion+09 +# Extrapol Cp integration +# Ref 73bar/kna + +Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol +# deltafH -1235.6 kcal/mol + -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 +# Range 0-350 + -Vm 205.40 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol +# deltafH -2145.67 kcal/mol + -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 +# Range 0-300 + -Vm 205.4 +# Extrapol Cp integration +# Ref 78wol + +Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol +# deltafH -615.866 kcal/mol + -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 +# Range 0-350 + -Vm 51.53 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C + +Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol +# deltafH -1380.35 kcal/mol + -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 +# Range 0-350 + -Vm 131.85 +# Extrapol supcrt92 +# Ref HDN+78 + +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol +# deltafH -342.76 kcal/mol + -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 +# Range 0-350 + -Vm 45.94 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol +# deltafH -1232.19 kcal/mol + -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 +# Range 0-350 + -Vm 154.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol +# deltafH -1007.55 kcal/mol + -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 +# Range 0-350 + -Vm 100.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol +# deltafH -2888.75 kcal/mol + -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 +# Range 0-350 + -Vm 264.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol +# deltafH -17070.9 kcal/mol + -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 +# Range 0-350 + -Vm 1749.13 +# Extrapol supcrt92 +# Ref HDN+78 + +Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol +# deltafH -288.531 kcal/mol + -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 +# Range 0-325 + -Vm 34.15 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol +# deltafH -1437.78 kJ/mol + -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 +# Range 0-300 + -Vm 65.50 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol +# deltafH -698.043 kcal/mol + -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 +# Range 0-350 + -Vm 96.9 # 97.85 Webmineral.com +# Extrapol supcrt92 +# Ref HDN+78 + +Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol +# deltafH -1654.43 kJ/mol + -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 +# Range 0-200 + -Vm 56.80 # Webmineral.com +# Extrapol Constant H approx +# Ref 87woo/gar + +Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol +# deltafH -390.1 kcal/mol + -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 +# Range 0-350 + -Vm 91.01 +# Extrapol supcrt92 +# Ref HDN+78 + +B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol +# deltafH 0 kJ/mol + -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 +# Range 0-300 + -Vm 4.386 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol +# deltafH -1273.5 kJ/mol + -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 +# Range 0-300 + -Vm 28.30 # gfw/density +# Extrapol Cp integration +# Ref CWM89 + +Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol +# deltafH -1576.89 kJ/mol + -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 +# Range 0-300 + -Vm 52.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.7240 + -delta_H -114.841 kJ/mol +# deltafH -1099.33 kcal/mol + -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 +# Range 0-200 + -Vm 256.19 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Beidellite-Ca + Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol +# deltafH -1370.66 kcal/mol + -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 +# Range 0-300 + -Vm 133.081 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C + +Beidellite-Fe + Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol +# deltafH -1351.1 kcal/mol + -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 +# Range 0-300 + -Vm 134.293 +# Extrapol supcrt92 +# Ref Catalano13 + +Beidellite-K + K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol +# deltafH -1371.9 kcal/mol + -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 +# Range 0-300 + -Vm 137.214 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C + +Beidellite-Mg + Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol +# deltafH -1366.89 kcal/mol + -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 +# Range 0-300 + -Vm 132.116 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C + +Beidellite-Na + Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol +# deltafH -1369.76 kcal/mol + -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 +# Range 0-300 + -Vm 134.522 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C + +Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol +# deltafH -1733.85 kJ/mol + -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 +# Range 0-300 + -Vm 46.19 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol +# deltafH -2980.02 kJ/mol + -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 +# Range 0-300 + -Vm 147.95 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol +# deltafH -958.971 kJ/mol + -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 +# Range 0-300 + -Vm 31.89 # Webmineral.com, density 4.95 +# Extrapol Cp integration +# Ref RHF79 + +Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol +# deltafH -238.24 kcal/mol + -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 +# Range 0-225 + -Vm 19.535 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol +# deltafH -6288.44 kJ/mol + -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 +# Range 0-300 + -Vm 222.66 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol +# deltafH -1094.8 kJ/mol + -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 +# Range 0-300 + -Vm 43.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol +# deltafH -79.922 kcal/mol + -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 +# Range 0-350 + -Vm 98.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol +# deltafH -111.9 kcal/mol + -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 +# Range 0-200 + -Vm 69.16 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol +# deltafH -2198.72 kJ/mol + -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 +# Range 0-200 + -Vm 113.60 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol +# deltafH -221.39 kcal/mol + -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 +# Range 0-350 + -Vm 24.63 +# Extrapol supcrt92 +# Ref HDN+78 + +Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol +# deltafH -57.3 kcal/mol + -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 +# Range 0-350 + -Vm 10.97 +# Extrapol supcrt92 +# Ref HDN+78 + +C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol +# deltafH 0 kcal/mol + -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 +# Range 0-350 + -Vm 5.298 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca + Ca +2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 +# Range 0-300 + -Vm 26.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol +# deltafH -783.793 kcal/mol + -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 +# Range 0-350 + -Vm 63.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol +# deltafH -857.492 kcal/mol + -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 +# Range 0-200 + -Vm 88.94 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol +# deltafH -1211 kcal/mol + -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 +# Range 0-200 + -Vm 130.28 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol +# deltafH -555.996 kcal/mol + -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 +# Range 0-300 + -Vm 53.02 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol +# deltafH -951.026 kcal/mol + -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 +# Range 0-200 + -Vm 89.35 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol +# deltafH -2002.3 kJ/mol + -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 +# Range 0-300 + -Vm 45.92 # M13 +# Extrapol Cp integration +# Ref 92gre/fug + +Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol +# deltafH -288.552 kcal/mol + -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 +# Range 0-350 + -Vm 36.934 +# Extrapol supcrt92 +# Ref HDN+78 + +Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 +# deltafH -36.589 kcal/mol + -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 +# Range 0-300 + -Vm 25.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol +# deltafH -1394.9 kcal/mol + -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 +# Range 0-300 + -Vm 157.1 +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 78wol match + +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol +# deltafH -2279.68 kJ/mol + -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 +# Range 0-200 + -Vm 108.97 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol +# deltafH -217.282 kcal/mol + -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol +# deltafH -19 kcal/mol + -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 +# Range 0-350 + -Vm 27.48 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol +# deltafH -771.4 kJ/mol + -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 +# Range 0-200 + -Vm 40.88 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref CWM89 + +Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol +# deltafH -44.453 kcal/mol + -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 +# Range 0-350 + -Vm 42.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol +# deltafH -641.317 kJ/mol + -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 +# Range 0-300 + -Vm 40.95 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol +# deltafH -1444.83 kJ/mol + -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 +# Range 0-300 + -Vm 44.01 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol +# deltafH -1043.12 kcal/mol + -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 +# Range 0-350 + -Vm 108.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol +# deltafH -2116.96 kcal/mol + -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 +# Range 0-350 + -Vm 207.11 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol +# deltafH -2113.2 kcal/mol + -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 +# Range 0-350 + -Vm 211.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol +# deltafH -4937.77 kcal/mol + -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 +# Range 0-300 + -Vm 655.93 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol +# deltafH -1643.78 kcal/mol + -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 +# Range 0-300 + -Vm 136.2 +# Extrapol supcrt92 +# Ref HDN+78, SH88 + +Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 +# Range 0-300 + -Vm 6.67 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol +# deltafH -353.011 kcal/mol + -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 +# Range 0-300 + -Vm 44.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol +# deltafH -312.722 kJ/mol + -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 +# Range 0-300 + -Vm 38.69 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol +# deltafH -923.206 kJ/mol + -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 +# Range 0-200 + -Vm 66.61 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol +# deltafH -2115.67 kJ/mol + -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 +# Range 0-200 + -Vm 123.66 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol +# deltafH -272.466 kcal/mol + -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 +# Range 0-300 + -Vm 44 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol +# deltafH -237.946 kJ/mol + -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 +# Range 0-300 + -Vm 11.64 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +CoS + CoS + H+ = Co+2 + HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol +# deltafH -20.182 kcal/mol + -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 +# Range 0-300 + -Vm 22.91 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol +# deltafH -887.964 kJ/mol + -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 +# Range 0-300 + -Vm 41.78 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol +# deltafH -2683.87 kJ/mol + -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 +# Range 0-300 + -Vm 130.30 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol +# deltafH -287.032 kcal/mol + -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 +# Range 0-200 + -Vm 56.26 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol +# deltafH -216.614 kcal/mol + -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 +# Range 0-350 + -Vm 20.641 +# Extrapol supcrt92 +# Ref HDN+78 + +Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol +# deltafH -1991.33 kJ/mol + -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 +# Range 0-200 + -Vm 46.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 92gre/fug + +Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol +# deltafH -2183.2 kcal/mol + -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 +# Range 0-350 + -Vm 233.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C + +Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol +# deltafH -2255.68 kcal/mol + -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 +# Range 0-350 + -Vm 241.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C + +Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol +# deltafH -400.5 kcal/mol + -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 +# Range 0-350 + -Vm 25.575 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag + +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol +# deltafH -12.5 kcal/mol + -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 +# Range 0-350 + -Vm 20.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 +# Range 0-300 + -Vm 7.231 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol +# deltafH -556.5 kJ/mol + -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 +# Range 0-300 + -Vm 57.38 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol +# deltafH -143 kcal/mol + -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 +# Range 0-200 + -Vm 16.95 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol +# deltafH -140.9 kcal/mol + -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 +# Range 0-300 + -Vm 35.14 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol +# deltafH -31.9 kcal/mol + -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 +# Range 0-300 + -Vm 17.33 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol +# deltafH -216.755 kcal/mol + -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 +# Range 0-350 + -Vm 25.74 +# Extrapol supcrt92 +# Ref HDN+78 + +Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol +# deltafH -215.675 kcal/mol + -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 +# Range 0-350 + -Vm 27.38 +# Extrapol supcrt92 +# Ref HDN+78 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol +# deltafH -697.413 kcal/mol + -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 +# Range 0-300 + -Vm 110.9 # HDN+78 +# Extrapol Cp integration +# Ref 78wol + +Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 +# Range 0-300 + -Vm 7.113 +# Extrapol supcrt92 +# Ref HDN+78 + + +CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol +# deltafH -219.874 kJ/mol + -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 +# Range 0-200 + -Vm 39.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol +# deltafH -307.331 kcal/mol + -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 +# Range 0-200 + -Vm 42.74 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol +# deltafH -40.83 kcal/mol + -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 +# Range 0-350 + -Vm 23.437 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol +# deltafH -1693.04 kcal/mol + -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 +# Range 0-350 + -Vm 213.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol +# deltafH -1689.51 kcal/mol + -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 +# Range 0-300 + -Vm 221.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol +# deltafH -1963.96 kJ/mol + -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 +# Range 0-200 + -Vm 59.50 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol +# deltafH -126.904 kcal/mol + -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 +# Range 0-300 + -Vm 27.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol +# deltafH -238.924 kcal/mol + -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 +# Range 0-225 + -Vm 17.76 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol +# deltafH -2317.9 kJ/mol + -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 +# Range 0-300 + -Vm 59.11 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol +# deltafH -765.378 kcal/mol + -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 +# Range 0-350 + -Vm 66.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol +# deltafH -1358.47 kJ/mol + -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 +# Range 0-200 + -Vm 48.24 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol +# deltafH -553.704 kcal/mol + -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 +# Range 0-350 + -Vm 64.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 +# Range 0-350 + -Vm 64.34 +# Extrapol supcrt92 +# Ref HDN+78 + +Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol +# deltafH -369.686 kcal/mol + -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 +# Range 0-350 + -Vm 31.276 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol +# deltafH -1543.99 kcal/mol + -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol +# deltafH -1544.02 kcal/mol + -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol +# deltafH -1139.74 kJ/mol + -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 +# Range 0-300 + -Vm 29.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol +# deltafH -4193 kcal/mol + -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 +# Range 0-200 + -Vm 697.28 # Webmineral.com +# Extrapol Constant H approx +# Ref 82sar/bar + +Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 +# Range 0-300 + -Vm 28.97 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 85rar 2 + +Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol +# deltafH -1336.04 kJ/mol + -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 +# Range 0-200 + -Vm 38.44 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol +# deltafH -6139.77 kJ/mol + -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 +# Range 0-200 + -Vm 245.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol +# deltafH -1661.96 kJ/mol + -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 +# Range 0-200 + -Vm 48.29 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol +# deltafH -1650.88 kJ/mol + -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 +# Range 0-200 + -Vm 44.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol +# deltafH -2270.56 kJ/mol + -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 +# Range 0-200 + -Vm 64.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol +# deltafH -822.5 kJ/mol + -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 +# Range 0-200 + -Vm 45.49 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol +# deltafH -935.803 kJ/mol + -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 +# Range 0-200 + -Vm 52.83 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol +# deltafH -2781.66 kJ/mol + -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 +# Range 0-200 + -Vm 151.22 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol +# deltafH -911.17 kJ/mol + -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 +# Range 0-200 + -Vm 31.68 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol +# deltafH -447.302 kJ/mol + -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 +# Range 0-200 + -Vm 32.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol +# deltafH -1471.08 kJ/mol + -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 +# Range 0-200 + -Vm 49.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol +# deltafH -2124.41 kJ/mol + -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 +# Range 0-300 + -Vm 53.63 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol +# deltafH -354.119 kcal/mol + -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 +# Range 0-350 + -Vm 46.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol +# deltafH 0 kcal/mol + -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 +# Range 0-350 + -Vm 7.092 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref RHF79 + +Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol +# deltafH -568.525 kJ/mol + -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 +# Range 0-300 + -Vm 26.43 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol +# deltafH -823.013 kJ/mol + -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 +# Range 0-300 + -Vm 34.36 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol +# deltafH -2577.16 kJ/mol + -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 +# Range 0-300 + -Vm 130.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol +# deltafH -65.02 kcal/mol + -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 +# Range 0-350 + -Vm 12 +# Extrapol supcrt92 +# Ref HDN+78 + +FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol +# deltafH -928.771 kJ/mol + -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 +# Range 0-300 + -Vm 41.58 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol +# deltafH -363.494 kcal/mol + -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 +# Range 0-300 + -Vm 44.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol +# deltafH -965.178 kJ/mol + -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 +# Range 0-300 + -Vm 44.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol +# deltafH -2139.26 kJ/mol + -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 +# Range 0-300 + -Vm 67.18 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol +# deltafH -1428.42 kJ/mol + -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 +# Range 0-300 + -Vm 44.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol +# deltafH -1169.29 kJ/mol + -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 +# Range 0-300 + -Vm 45.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol +# deltafH -285.658 kcal/mol + -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 +# Range 0-350 + -Vm 32.952 +# Extrapol supcrt92 +# Ref HDN+78 + +Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol +# deltafH -520 kcal/mol + -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 +# Range 0-350 + -Vm 43.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol +# deltafH -1438.27 kcal/mol + -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 +# Range 0-300 + -Vm 154.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + + +Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 +# Range 0-300 + -Vm 19.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol +# deltafH -951.225 kcal/mol + -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 +# Range 0-350 + -Vm 90.24 +# Extrapol supcrt92 +# Ref HDN+78 + +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol +# deltafH -309.065 kcal/mol + -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 +# Range 0-150 + -Vm 31.956 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol +# deltafH -559.328 kJ/mol + -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 +# Range 0-200 + -Vm 20.82 +# Extrapol supcrt92, Constant H approx +# Ref Sho09, MLS+03, RHF79 match + +Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol +# deltafH -787.778 kcal/mol + -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 +# Range 0-350 + -Vm 115 +# Extrapol supcrt92 +# Ref HDN+78, 78wol, Wilson+06 match + +Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol +# deltafH -1582.74 kcal/mol + -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 +# Range 0-350 + -Vm 125.3 +# Extrapol supcrt92 +# Ref HDN+78 + +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol +# deltafH -2022.69 kJ/mol + -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 +# Range 0-300 + -Vm 74.69 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol +# deltafH -1176.55 kcal/mol + -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 +# -Range 0-300 + -Vm 136.85 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol +# deltafH -98.26 kcal/mol + -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 +# Range 0-350 + -Vm 27.015 +# Extrapol supcrt92 +# Ref HDN+78 + +Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol +# deltafH -700.234 kcal/mol + -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 +# Range 0-300 + -Vm 75.60 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol +# deltafH -1387.83 kJ/mol + -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 +# Range 0-300 + -Vm 48.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol +# deltafH -203.012 kJ/mol + -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 +# Range 0-300 + -Vm 40.95 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol +# deltafH -678.276 kcal/mol + -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 +# Range 0-350 + -Vm 68.27 +# Extrapol supcrt92 +# Ref HDN+78 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol +# deltafH -197.72 kcal/mol + -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 +# Range 0-350 + -Vm 30.274 +# Extrapol supcrt92 +# Ref HDN+78 + +Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol +# deltafH -1966.45 kJ/mol + -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 +# Range 0-300 + -Vm 40.75 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol +# deltafH -637.404 kcal/mol + -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 +# Range 0-300 + -Vm 71.79 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol +# deltafH -1082.6 kcal/mol + -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 +# Range 0-350 + -Vm 122.9 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol +# deltafH -1557.09 kcal/mol + -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 +# Range 0-350 + -Vm 208.8 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol +# deltafH -795.788 kJ/mol + -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 +# Range 0-300 + -Vm 49.99 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Hydroxyapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol +# deltafH -6685.52 kJ/mol + -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 +# Range 0-300 + -Vm 128.9 +# Extrapol Cp integration +# Ref RHF79 + +Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol +# deltafH -69.93 kcal/mol + -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 +# Range 0-200 + -Vm 19.635 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87kee/rup + +Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 +# deltafH -1236.65 kJ/mol + -Vm 32.15 # Webmineral.com +# Ref RHF79 + +Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol +# deltafH -722.116 kcal/mol + -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 +# Range 0-350 + -Vm 60.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol +# deltafH -894.79 kcal/mol + -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 +# Range 0-200 + -Vm 162.07 # Webmineral.com +# Extrapol Constant H approx +# Ref 75kas/bor + +K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 +# Range 0-300 + -Vm 45.94 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + + +K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 +# Range 0-350 + -Vm 108.87 +# Extrapol supcrt92 +# Ref HDN+78 + +K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol +# deltafH -86.8 kcal/mol + -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 +# Range 0-350 + -Vm 40.085 # gfw/density +# Extrapol supcrt92 +# Ref HDN+78 + +KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol +# deltafH -2470.29 kJ/mol + -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 +# Range 0-300 + -Vm 146.71 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol +# deltafH -509.408 kcal/mol + -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 +# Range 0-350 + -Vm 59.89 +# Extrapol supcrt92 +# Ref HDN+78 + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol +# deltafH -982.221 kcal/mol + -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 +# Range 0-350 + -Vm 99.52 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C + +KerogenC128 + C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O + log_k 10740.654 + -delta_H -14623.902 kcal/mol + -analytic 23405.37 -54.726 0 0 0 0.041 +# Range 0-350 + -Vm 1320.7 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC292 + C292H288O12 + 358 O2 = 292 CO2 + 144 H2O + log_k 27153.69 + -delta_H -36994.127 kcal/mol + -analytic 59184.26 -138.37 0 0 0 0.10 +# Range 0-350 + -Vm 3398.2 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC515 + C515H596O72 + 628 O2 = 515 CO2 + 298 H2O + log_k 48112.16 + -delta_H -65346.703 kcal/mol + -analytic 104660.55 -244.27 0 0 0 0.183 +# Range 0-350 + -Vm 6989.3 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol +# deltafH -616.897 kcal/mol + -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 +# Range 0-175 + -Vm 44.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol +# deltafH -551.74 kcal/mol + -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 +# Range 0-300 + -Vm 51.6 # HDN+78 +# Extrapol Cp integration +# Ref 82sar/bar + +Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol +# deltafH -341.65 kJ/mol + -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 +# Range 0-300 + -Vm 40.31 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol +# deltafH -1158.1 kcal/mol + -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 +# Range 0-350 + -Vm 101.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Li + Li + H+ +0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 +# Range 0-300 + -Vm 13.017 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol +# deltafH -151.79 kcal/mol + -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 +# Range 0-350 + -Vm 16.764 +# Extrapol supcrt92 +# Ref HDN+78 + +Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol +# deltafH -85.81 kcal/mol + -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 +# Range 0-300 + -Vm 63.55 # Webmineral.com +# Extrapol Cp integration +# Ref 78vau/cra + +Lizardite + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 30.560 + -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 +# Range 0-300 + -Vm 107.31 +# Extrapol supcrt92 +# Ref Wilson+06 + +Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol +# deltafH -493.003 kcal/mol + -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 +# Range 0-200 + -Vm 109.93 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 76del/hal + +Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol +# deltafH -1783.6 kJ/mol + -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 +# Range 0-200 + -Vm 43.564 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref WEP+82 + +Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol +# deltafH -265.63 kcal/mol + -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 +# Range 0-350 + -Vm 28.018 +# Extrapol supcrt92 +# Ref HDN+78 + +Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol +# deltafH -267.25 kcal/mol + -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 +# Range 0-350 + -Vm 44.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol +# deltafH -251.9 kcal/mol + -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 +# Range 0-350 + -Vm 54.86 +# Extrapol supcrt92 +# Ref HDN+78 + +Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.9240 + -delta_H -121.215 kJ/mol +# deltafH -92.07 kcal/mol + -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 +# Range 0-350 + -Vm 13.221 +# Extrapol supcrt92 +# Ref HDN+78 + +Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol +# deltafH -1485.8 kcal/mol + -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 +# Range 0-350 + -Vm 129.4 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C + +Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 +# Range 0-350 + -Vm 108.741 +# Extrapol supcrt92 +# Ref HDN+78 + +Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol +# deltafH -4644 kcal/mol + -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 +# Range 0-200 + -Vm 517.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol +# deltafH -3014.48 kJ/mol + -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 +# Range 0-300 + -Vm 146.48 # Marion+08 +# Extrapol Cp integration +# Ref RHF79 + +Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol +# deltafH -1090.8 kcal/mol + -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 +# Range 0-350 + -Vm 104.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 +# Range 0-300 + -Vm 13.996 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol +# deltafH -191.2 kcal/mol + -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 +# Range 0-300 + -Vm 33.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol +# deltafH -1284.92 kJ/mol + -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 +# Range 0-300 + -Vm 45.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol +# deltafH -82.171 kJ/mol + -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 +# Range 0-300 + -Vm 16.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol +# deltafH -1153.37 kcal/mol + -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 +# Range 0-300 + -Vm 147.86 # HDN+78 +# Extrapol Cp integration +# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C + +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol +# deltafH -4328 kJ/mol + -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 +# Range 0-200 + -Vm 219.80 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref RHF79 + +Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 +# Range 0-300 + -Vm 7.354 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol +# deltafH -695.096 kJ/mol + -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 +# Range 0-200 + -Vm 22.36 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol +# deltafH -1092.01 kJ/mol + -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 +# Range 0-200 + -Vm 71.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol +# deltafH -1687.41 kJ/mol + -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 +# Range 0-200 + -Vm 98.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol +# deltafH -789.793 kJ/mol + -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 +# Range 0-200 + -Vm 42.27 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol +# deltafH -1065.33 kJ/mol + -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 +# Range 0-300 + -Vm 46.46 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 +# Range 0-300 + -Vm 9.387 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol +# deltafH -399.24 kJ/mol + -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 +# Range 0-300 + -Vm 55.86 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol +# deltafH -1498.29 kJ/mol + -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 +# Range 0-200 + -Vm 49.62 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol +# deltafH -540.8 kcal/mol + -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 +# Range 0-300 + -Vm 51.47 +# Extrapol supcrt92 +# Ref HDN+78 + +Montmor-Ca + Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol +# deltafH -1361.5 kcal/mol + -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 +# Range 0-300 + -Vm 136.007 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-K + K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol +# deltafH -1362.83 kcal/mol + -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 +# Range 0-300 + -Vm 140.140 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Mg + Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol +# deltafH -1357.87 kcal/mol + -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 +# Range 0-300 + -Vm 135.042 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Na + Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol +# deltafH -1360.69 kcal/mol + -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 +# Range 0-300 + -Vm 137.449 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C + +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol +# deltafH -2976.46 kJ/mol + -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 +# Range 0-300 + -Vm 144.17 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol +# deltafH -1427.41 kcal/mol + -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 +# Range 0-350 + -Vm 140.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol +# deltafH 0 kJ/mol + -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 +# Range 0-300 + -Vm 23.812 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol +# deltafH -1130.68 kJ/mol + -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 +# Range 0-300 + -Vm 41.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol +# deltafH -3199.19 kJ/mol + -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 +# Range 0-200 + -Vm 153.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol +# deltafH -473 kcal/mol + -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 +# Range 0-200 + -Vm 103.96 # gfw/density +# Extrapol Constant H approx +# Ref 76del/hal + +Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol +# deltafH -320.8 kcal/mol + -analytic 5.4985 -9.9008e-3 1.0510e2 +# Range 0-200 + -Vm 59.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol +# deltafH -99.14 kcal/mol + -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 +# Range 0-350 + -Vm 25 +# Extrapol supcrt92 +# Ref HDN+78 + +Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol +# deltafH -373.19 kcal/mol + -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 +# Range 0-300 + -Vm 50.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol +# deltafH -3203.8 kJ/mol + -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 +# Range 0-300 + -Vm 95.34 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol +# deltafH -698.218 kJ/mol + -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 +# Range 0-200 + -Vm 33.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol +# deltafH -1494.9 kJ/mol + -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 +# Range 0-300 + -Vm 42.56 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol +# deltafH -226.4 kcal/mol + -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 +# Range 0-300 + -Vm 38.62 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol +# deltafH -137.329 kJ/mol + -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 +# Range 0-200 + -Vm 23.92 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol +# deltafH -4079.39 kJ/mol + -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 +# Range 0-300 + -Vm 195.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol +# deltafH -590.36 kcal/mol + -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 +# Range 0-300 + -Vm 72.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol +# deltafH -500.241 kcal/mol + -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 +# Range 0-350 + -Vm 54.16 +# Extrapol supcrt92 +# Ref HDN+78 + +Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol +# deltafH -472.576 kcal/mol + -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 +# Range 0-50 + -Vm 74.79 +# Extrapol supcrt92 +# Ref HDN+78 + +NH4Cl + NH4Cl = NH4+ + Cl- + log_k 1.3252 + -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 +# Range 0-30 + -Vm 34.96 +# Extrapol Marion+12 +# Ref Marion+12, WangLi11 match + +NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) + NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O + log_k -2.7243 + -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 +# Range 25-325 + -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) +# Extrapol N17 +# Ref Wat81 + +NH4HCO3 + NH4HCO3 = NH4+ + HCO3- + log_k -0.0207 + -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 +# Range 0-40 + -Vm 50.04 +# Extrapol Marion+12 +# Ref Marion+12 + +NH4-muscovite # Tobelite + NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 6.8109 + -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 +# Range 25-325 + -Vm 146.07 # Hovis04 +# Extrapol N17 +# Ref Wat81 + +Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol +# deltafH 0 kcal/mol + -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 +# Range 0-350 + -Vm 6.588 +# Extrapol supcrt92 +# Ref HDN+78 + +Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol +# deltafH -529.998 kJ/mol + -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 +# Range 0-200 + -Vm 22.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol +# deltafH -341.705 kcal/mol + -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 +# Range 0-300 + -Vm 42.61 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol +# deltafH -305.336 kJ/mol + -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 +# Range 0-200 + -Vm 36.70 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol +# deltafH -922.135 kJ/mol + -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 +# Range 0-200 + -Vm 64.07 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol +# deltafH -873.066 kJ/mol + -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 +# Range 0-300 + -Vm 42.05 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol +# deltafH -2682.99 kJ/mol + -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 +# Range 0-200 + -Vm 126.6 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol +# deltafH -2103.23 kJ/mol + -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 +# Range 0-200 + -Vm 123.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol +# deltafH -1016.65 kcal/mol + -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 +# Range 0-200 + -Vm 116.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol +# deltafH -494.46 kJ/mol + -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 +# Range 0-300 + -Vm 48.04 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Nontronite-Ca + Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol +# deltafH -1166.7 kcal/mol + -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 +# Range 0-300 + -Vm 137.780 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C + +Nontronite-K + K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol +# deltafH -1167.93 kcal/mol + -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 +# Range 0-300 + -Vm 141.913 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C + +Nontronite-Mg + Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol +# deltafH -1162.93 kcal/mol + -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 +# Range 0-300 + -Vm 136.815 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol + +Nontronite-Na + Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol +# deltafH -1165.8 kcal/mol + -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 +# Range 0-300 + -Vm 139.221 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C + +Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol +# deltafH -749.641 kcal/mol + -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 +# Range 0-300 + -Vm 94.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 +# Range 0-300 + -Vm 17.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol +# deltafH -1416.96 kcal/mol + -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 +# Range 0-350 + -Vm 132.53 +# Extrapol supcrt92 +# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol +# deltafH -3016.62 kcal/mol + -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 +# Range 0-350 + -Vm 273.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol +# deltafH -143.8 kcal/mol + -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 +# Range 0-350 + -Vm 11.248 +# Extrapol supcrt92 +# Ref HDN+78 + +Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol +# deltafH -4886.15 kJ/mol + -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 +# Range 0-300 + -Vm 128.4 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol +# deltafH -1488.07 kcal/mol + -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 +# Range 0-350 + -Vm 149.66 +# Extrapol supcrt92 +# Ref HDN+78 + +Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 +# deltafH -78.014 kcal/mol + -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 +# Range 0-200 + -Vm 64.14 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol +# deltafH -986.074 kJ/mol + -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 +# Range 0-300 + -Vm 33.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol +# deltafH -1481.65 kcal/mol + -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 +# Range 0-350 + -Vm 140.33 +# Extrapol supcrt92 +# Ref HDN+78 + +Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol +# deltafH -388.9 kcal/mol + -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 +# Range 0-300 + -Vm 40.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Pyridine + C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 + log_k 490.7474 + -delta_H -669.9574 kcal/mol + -analytic 1071.04 -2.50773 0 0 0 0.00188 +# Range 0-350 + -Vm 64.4 +# Extrapol supcrt92 +# Ref Hel+98 + +Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol +# deltafH -41 kcal/mol + -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 +# Range 0-350 + -Vm 23.94 +# Extrapol supcrt92 +# Ref HDN+78 + +Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol +# deltafH -520.031 kJ/mol + -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 +# Range 0-300 + -Vm 18.38 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol +# deltafH -1345.31 kcal/mol + -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 +# Range 0-350 + -Vm 126.6 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol +# deltafH -24 kcal/mol + -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 +# Range 0-350 + -Vm 18.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol +# deltafH -217.65 kcal/mol + -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol +# deltafH -941.7 kcal/mol + -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 +# Range 0-300 + -Vm 96.13 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol +# deltafH -212.521 kcal/mol + -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 +# Range 0-350 + -Vm 31.075 +# Extrapol supcrt92 +# Ref HDN+78 + +Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol +# deltafH -1319.42 kJ/mol + -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 +# Range 0-300 + -Vm 35.87 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Ripidolite + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol +# deltafH -1947.87 kcal/mol + -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 +# Range 0-300 + -Vm 208.614 +# Extrapol supcrt92 +# Ref Catalano13 + +Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol +# deltafH -1689.53 kJ/mol + -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 +# Range 0-300 + -Vm 57.90 # Webmineral.com +# Extrapol Cp integration +# Ref 92gre/fug + +Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 +# deltafH -226.107 kcal/mol + -Vm 18.82 +# Ref RHF79 + +S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol +# deltafH 0 kJ/mol + -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 +# Range 0-300 + -Vm 15.511 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol +# deltafH -1189.61 kcal/mol + -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 +# Range 0-200 + -Vm 285.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol +# deltafH -946.538 kcal/mol + -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 +# Range 0-350 + -Vm 109.008 +# Extrapol supcrt92 +# Ref HDN+78 + +Saponite-Fe-Ca + Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 20.3624 + -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 +# Range 0-300 + -Vm 143.506 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Fe + Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.9359 + -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 +# Range 0-300 + -Vm 142.672 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-K + K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.7937 + -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 +# Range 0-300 + -Vm 147.639 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Mg + Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.5290 + -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 +# Range 0-300 + -Vm 142.541 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Na + Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.7977 + -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 +# Range 0-300 + -Vm 144.947 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-Ca + Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol +# deltafH -1436.51 kcal/mol + -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 +# Range 0-300 + -Vm 141.250 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol match + +Saponite-Mg-Fe + Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 27.6789 + -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 +# Range 0-300 + -Vm 140.416 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-K + K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol +# deltafH -1437.74 kcal/mol + -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 +# Range 0-300 + -Vm 145.383 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C + +Saponite-Mg-Mg + Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol +# deltafH -1432.79 kcal/mol + -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 +# Range 0-300 + -Vm 140.285 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C + +Saponite-Mg-Na + Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol +# deltafH -1435.61 kcal/mol + -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 +# Range 0-300 + -Vm 142.691 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C + +Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 +# Range 0-300 + -Vm 15.038 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol +# deltafH -481.302 kJ/mol + -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 +# Range 0-300 + -Vm 42.27 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol +# deltafH -1826.1 kJ/mol + -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 +# Range 0-300 + -Vm 66.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol +# deltafH -2418 kcal/mol + -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 +# Range 0-350 + -Vm 285.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol +# deltafH 0 kJ/mol + -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 +# Range 0-300 + -Vm 12.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol +# deltafH -615.099 kcal/mol + -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 +# Range 0-350 + -Vm 49.9 +# Extrapol supcrt92 +# Ref HDN+78 + +SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol +# deltafH -214.568 kcal/mol + -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 +# Range 0-325 + -Vm 29 +# Extrapol supcrt92 +# Ref HDN+78 + +Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol +# deltafH 0 kJ/mol + -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 +# Range 0-300 + -Vm 19.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol +# deltafH -1351.39 kcal/mol + -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 +# Range 0-300 + -Vm 139.07 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol +# deltafH -1352.12 kcal/mol + -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 +# Range 0-300 + -Vm 139.39 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol +# deltafH -194.26 kcal/mol + -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 +# Range 0-350 + -Vm 28.275 +# Extrapol supcrt92 +# Ref HDN+78 + +Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol +# deltafH -171.459 kcal/mol + -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 +# Range 0-300 + -Vm 28.8 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 84sve + +Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.4400 + -delta_H 35.5222 kJ/mol +# deltafH -49 kcal/mol + -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 +# Range 0-350 + -Vm 23.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol +# deltafH -546.847 kcal/mol + -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 +# Range 0-350 + -Vm 39.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol +# deltafH -891 kJ/mol + -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 +# Range 0-300 + -Vm 39.41 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol +# deltafH -3054.75 kJ/mol + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 +# Range 0-300 + -Vm 58.37 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol +# deltafH -11005.7 kJ/mol + -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 +# Range 0-300 + -Vm 333.50 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 90how/joh + +Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol +# deltafH -1876.23 kJ/mol + -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 +# Range 0-300 + -Vm 65.10 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol +# deltafH -104.37 kcal/mol + -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 +# Range 0-350 + -Vm 37.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol +# deltafH -1410.92 kcal/mol + -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 +# Range 0-350 + -Vm 136.25 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol +# deltafH -335.4 kcal/mol + -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 +# Range 0-200 + -Vm 70.87 # Webmineral.com +# Extrapol Constant H approx +# Ref 76del/hal + +Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol +# deltafH -37.2 kcal/mol + -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 +# Range 0-350 + -Vm 12.22 +# Extrapol supcrt92 +# Ref HDN+78 + +Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol +# deltafH -1730.47 kJ/mol + -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 +# Range 0-300 + -Vm 47.52 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 +# Range 0-300 + -Vm 19.83 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol +# deltafH -3007.35 kJ/mol + -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 +# Range 0-200 + -Vm 203.62 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol +# deltafH -2542.12 kJ/mol + -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 +# Range 0-200 + -Vm 100.39 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol +# deltafH -1082.89 kJ/mol + -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 +# Range 0-300 + -Vm 71.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol +# deltafH -4136.58 kJ/mol + -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 +# Range 0-200 + -Vm 248.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol +# deltafH -283.519 kcal/mol + -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 +# Range 0-200 + -Vm 81.45 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 80lan/her + +ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol +# deltafH -625.867 kJ/mol + -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 +# Range 0-200 + -Vm 40.57 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol +# deltafH -1387.87 kJ/mol + -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 +# Range 0-300 + -Vm 53.33 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol +# deltafH -1428.78 kJ/mol + -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 +# Range 0-300 + -Vm 54.92 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol +# deltafH -1226.4 kJ/mol + -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 +# Range 0-300 + -Vm 26.373 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 +# deltafH 0 kJ/mol + -Vm 10.631 # thermo.com.V8.R6+.tdat +# Ref CWM89 + +Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 +# deltafH -1520.78 kJ/mol + -Vm 32.02 # gfw/density +# Ref WEP+82 + +Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 +# deltafH -2459.24 kJ/mol + -Vm 48.93 # gfw/density +# Ref WEP+82 + +TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 +# deltafH -323.883 kJ/mol + -Vm 15.37 # gfw/density +# Ref WEP+82 + +TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 +# deltafH -184.346 kJ/mol + -Vm 12.15 # gfw/density +# Ref WEP+82 + +TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 +# deltafH -514.012 kJ/mol + -Vm 37.95 # gfw/density +# Ref WEP+82 + +TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 +# deltafH -720.775 kJ/mol + -Vm 58.42 # gfw/density +# Ref WEP+82 + +TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 +# deltafH -338.304 kJ/mol + -Vm 11.46 # gfw/density +# Ref WEP+82 + +Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 +# deltafH 0 kcal/mol + -Vm 55.65 +# Ref RHF79 + +Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol +# deltafH -2556.42 kcal/mol + -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 +# Range 0-300 + -Vm 286.81 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol +# deltafH -2944.04 kcal/mol + -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 +# Range 0-350 + -Vm 272.92 +# Extrapol supcrt92 +# Ref HDN+78 + +Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol +# deltafH -1081.15 kJ/mol + -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 +# Range 0-200 + -Vm 44.89 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol +# deltafH -909.065 kJ/mol + -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 +# Range 0-200 + -Vm 26.12 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol +# deltafH -101.036 kJ/mol + -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 +# Range 0-300 + -Vm 19.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.7800 + -delta_H -1286.64 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 +# Range 0-300 + -Vm 12.49 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol +# deltafH -2197.4 kJ/mol + -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 +# Range 0-300 + -Vm 142.48 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol +# deltafH -1431 kJ/mol + -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 +# Range 0-200 + -Vm 106.12 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol +# deltafH -97.9 kJ/mol + -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 +# Range 0-300 + -Vm 18.34 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol +# deltafH -863.7 kJ/mol + -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 +# Range 0-300 + -Vm 62.62 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol +# deltafH -1018.8 kJ/mol + -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 +# Range 0-300 + -Vm 78.00 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol +# deltafH -1066.5 kJ/mol + -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 +# Range 0-300 + -Vm 125.21 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol +# deltafH -126.98 kJ/mol + -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 +# Range 0-200 + -Vm 22.01 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UN + UN + 3 H+ = NH3 + U+3 + log_k 41.7130 + -delta_H -280.437 kJ/mol +# deltafH -290 kJ/mol + -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 +# Range 0-300 + -Vm 45.85 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol +# deltafH -1351 kJ/mol + -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 +# Range 0-200 + -Vm 140.23 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol +# deltafH -3167.5 kJ/mol + -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 +# Range 0-300 + -Vm 178.88 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol +# deltafH -1533.8 kJ/mol + -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 +# Range 0-300 + -Vm 51.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol +# deltafH -1845.14 kJ/mol + -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 +# Range 0-300 + -Vm 111.61 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol +# deltafH -2751.5 kJ/mol + -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 +# Range 0-200 + -Vm 108.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol +# deltafH -1220.3 kJ/mol + -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 +# Range 0-300 + -Vm 34.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol +# deltafH -1085 kJ/mol + -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 +# Range 0-325 + -Vm 24.638 +# Extrapol Cp integration +# Ref CWM89, SSB97 match + +Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol +# deltafH -32.067 kcal/mol + -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 +# Range 0-200 + -Vm 27.697 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol +# deltafH -389.59 kcal/mol + -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 +# Range 0-350 + -Vm 39.93 +# Extrapol supcrt92 +# Ref HDN+78 + +Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol +# deltafH -45.85 kcal/mol + -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 +# Range 0-350 + -Vm 23.846 +# Extrapol supcrt92 +# Ref HDN+78 + +Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol +# deltafH -266.265 kJ/mol + -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 +# Range 0-300 + -Vm 12.04 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol +# deltafH -2397.25 kcal/mol + -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 +# Range 0-200 + -Vm 264.81 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol +# deltafH -350.46 kJ/mol + -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 +# Range 0-350 + -Vm 14.338 +# Extrapol supcrt92, Cp integration +# Ref SSW+97, CWM89 match + +Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 +# Range 0-300 + -Vm 9.162 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol +# deltafH -2306.8 kJ/mol + -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 +# Range 0-200 + -Vm 144.06 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol +# deltafH -641.851 kJ/mol + -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol +# deltafH -643.281 kJ/mol + -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol +# deltafH -1636.75 kJ/mol + -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 +# Range 0-200 + -Vm 55.03 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol +# deltafH -415.09 kJ/mol + -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 +# Range 0-200 + -Vm 46.84 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol +# deltafH -370.88 kcal/mol + -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 +# Range 0-200 + -Vm 44.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol +# deltafH -982.855 kJ/mol + -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 +# Range 0-200 + -Vm 45.61 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol +# deltafH -2777.61 kJ/mol + -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 +# Range 0-200 + -Vm 130.08 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol +# deltafH -1643.69 kcal/mol + -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 +# Range 0-350 + -Vm 135.9 +# Extrapol supcrt92 +# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +Ankerite + CaFe(CO3)2 = Ca+2 + Fe+2 + 2 CO3-2 + log_k -20.8732 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 6743.140988642074 2.3089611210263445 -252723.63251182728 -2681.493160205648 9.661065201605685e6 -0.0008807525923414785 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 66.060 # HP11 + +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.5755 # carbfix.dat + -analytic 29.3854 -0.08464 -6474.23 0 0 0 # carbfix.dat + -Vm 64.365 # core10.dat + +Siderite #M 115.856 + FeCO3 = Fe+2 + CO3-2 + log_k -11.0441 # carbfix.dat + -analytic 349.4317054926304 0.03628114046578195 -13573.811090861998 -131.65143185871804 0 0 # carbfix.dat + -Vm 29.378 # core10.dat + +Vaterite + CaCO3 = Ca+2 + CO3-2 + log_k -7.913 # PB82 + -analytic -172.1295 -0.077993 3074.688 71.595 # PB82 + -Vm 37.628 # Webmineral + +Chamosite + Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O + log_k 51.0989 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2261.8191086219654 -0.05624157931775312 177907.89284663578 751.8600225754568 -1.0016051707895715e7 -0.00016619114943726155 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 213.42 # Wilson+06 + +Ferroactinolite + Ca2Fe5Si8O24H2 + 14 H+ = 8 H2O + 2 Ca++ + 5 Fe++ + 8 SiO2 + log_k 53.8577 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6166.998542330102 -1.037219798091501 365861.8176639852 2233.6116457595454 -2.0884200268246245e7 0.00012380655710718727 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 284.20 # HP11 + +Analcime + Na0.96Al0.96Si2.04O6:1H2O + 3.84 H+ = 0.96 Al+3 + 2.04 SiO2 + 0.96 Na+ + 2.92 H2O + log_k 6.46778 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1607.397164637225 -0.20244882417823173 100724.95781836317 567.7196058320366 -6.033769323248515e6 -5.813879879598253e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 97.43 # Neu00 + +Chabazite-Ca + CaAl2Si4O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 SiO2 + 10 H2O + log_k 14.7771 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3008.8025156663593 -0.3755910460310381 188997.49544842725 1062.7947084349842 -1.1188005391588064e7 -0.00002583123991650134 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Chabazite-Na + Na2Al2Si4O12:6H2O + 8 H+ = 2 Al+3 + 2 Na+ + 4 SiO2 + 10 H2O + log_k 16.9077 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3186.8278093507747 -0.418380143168157 196138.93487499916 1132.2901846509246 -1.157949755113691e7 -0.000010048464434853268 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Clinoptilolite-Ca + Ca1.5Al3Si15O36:12H2O + 12 H+ = 3 Al+3 + 1.5 Ca+2 + 15 SiO2 + 18 H2O + log_k -6.46186 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9671.715446207168 -1.2994995558734899 586051.6056233725 3435.4387233980556 -3.6938991496076465e7 0.000020765835897886403 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Clinoptilolite-Na + Na3Al3Si15O36:10H2O + 12 H+ = 3 Al+3 + 3 Na+ + 15 SiO2 + 16 H2O + log_k -9.10501 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9935.986589349232 -1.3651421045919674 595717.5272789554 3537.941435564227 -3.7574827008609205e7 0.00004659640445273473 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Heulandite-Ca + CaAl2Si7O18:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 10 H2O + log_k 3.436 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4716.20373811867 -0.6097204104617631 290361.2230601926 1669.4918855360143 -1.8033731828280084e7 -7.066268784616783e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 319.27 # Neu00 + +Heulandite-Na + Na2Al2Si7O18:5H2O + 8 H+ = 2 Al+3 + 2 Na+ + 7 SiO2 + 9 H2O + log_k 6.5703 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4893.663438946976 -0.6527198597381667 298513.6715970333 1737.9764230580004 -1.846214573574453e7 9.017353510490205e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 314.27 # Neu00 + +Laumontite + CaAl2Si4O12:4.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 8.5 H2O + log_k 14.7774 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2953.1864248185643 -0.3460678860757567 189179.5402824526 1037.3497867115404 -1.133807260140713e7 -0.000030091905800782725 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 209.68 # Neu00 + +Leonhardite + CaAl2Si4O12:3.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 7.5 H2O + log_k 14.8743 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2952.1293972721705 -0.34742048679718 189640.4641323959 1036.5589592559031 -1.1353314773495251e7 -0.00002980389895752243 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 204.6 # Neu00 + +Mesolite + Ca0.667Na0.666Al2Si3O10:2.667H2O + 8 H+ = 2 Al+3 + 0.667 Ca+2 + 3 SiO2 + 0.666Na+ + 6.667 H2O + log_k 17.4218 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2514.705149002807 -0.29384113565312087 161655.70641411358 883.4921843216846 -9.406741691291668e6 -0.00003131384483046101 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 171.60 # Neu00 + +Mordenite-Ca + Ca0.5AlSi5O12:4H2O + 4 H+ = 1 Al+3 + 0.5 Ca+2 + 5 SiO2 + 6 H2O + log_k -7.0717 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3209.8424385413937 -0.42341047224966527 194516.0226403748 1137.819893904924 -1.2397691837671977e7 6.8216657981027104e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Mordenite-Na + NaAlSi5O12:3H2O + 4 H+ = 1 Al+3 + 1 Na+ + 5 SiO2 + 5 H2O + log_k -1.64368 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3304.0194429277494 -0.44813101451196 199814.8259786772 1174.547352199426 -1.2617592209620891e7 0.00001579003538196579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 3 SiO2 + 2 Na+ + 6 H2O + log_k 19.1579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2597.197018319145 -0.31602003400891093 165224.20445157515 915.9259126075954 -9.615658410718244e6 -0.000020437594207700833 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 169.22 # Neu00 + +Scolecite + CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 SiO2 + 7 H2O + log_k 16.5484 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2472.9848254242747 -0.282577973571597 159852.11641836836 867.0866007988283 -9.301702517122421e6 -0.00003682208544087395 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 172.29 # Neu00 + +Stilbite-Ca + CaAl2Si7O18:7H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 11 H2O + log_k 3.25107 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4700.580605084462 -0.6041316785312421 289527.09790938033 1663.141867840657 -1.795058537490787e7 -5.933631409739997e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 333.48 # Neu00 + +Thomsonite + Ca2NaAl5Si5O20:6H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + 5 SiO2 + Na+ + 16 H2O + log_k 53.2914 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4574.622243877597 -0.4696926814639755 308149.84600719286 1591.2127911035302 -1.7223826926743384e7 -0.00010328397531931611 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 338.10 # Neu00 + +Wairakite + CaAl2Si4O12:2H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 6 H2O + log_k 18.7266 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3019.9452775460704 -0.35597487369231395 196047.2234609314 1059.0051267650902 -1.159849076955757e7 -0.000030402580312874294 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 190.35 # Neu00 + +Yugawaralite + CaAl2Si6O16:4H2O + 8 H+ = 2 Al+3 + 6 SiO2 + 1 Ca+2 + 8 H2O + log_k 7.98228 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4107.23434950416 -0.5135363017836825 257073.67049534645 1449.0996243850718 -1.5841096694718203e7 -0.000015762141005939227 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 265.79 # Neu00 + +#---------- +# 15 gases +#---------- + +C2H4(g) + C2H4 = C2H4 + log_k -2.323631 + -delta_H -3.930 kcal/mol + -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 +# Range 0-350 + -T_c 283 # K + -P_c 50.53 + -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +C2H6(g) + C2H6 = C2H6 + log_k -2.93276 + -delta_H -4.509 kcal/mol + -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 +# Range 0-350 + -T_c 305 # K + -P_c 48.16 + -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +C3H8(g) + C3H8 = C3H8 + log_k -2.876 + -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best +# Range 0-350 + -T_c 369.522 # K + -P_c 42.4924 + -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol +# deltafH -17.88 kcal/mol + -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 +# Range 0-350 + -T_c 190.6 # K + -P_c 45.40 + -Omega 0.008 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +CO(g) + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol +# deltafH -26.416 kcal/mol + -analytic -8.0849 9.2114e-3 0 0 2.0813e5 +# Range 0-350 + -T_c 133 # K + -P_c 34.54 + -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol +# deltafH -94.051 kcal/mol + -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 +# Range 0-350 + -T_c 304.25 # K + -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase + -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2(g) + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol +# deltafH 0 kcal/mol + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 +# Range 0-350 + -T_c 33.2 # K + -P_c 12.80 + -Omega 0.225 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2O(g) # HP98 + H2O = 1.000 H2O + -log_k 1.5108 + -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 + -T_c 647.3 + -P_c 220.9 + -Omega 0.344 + +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol +# deltafH -4.931 kcal/mol + -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 +# Range 0-350 + -T_c 373.2 # K + -P_c 88.20 + -Omega 0.1 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +N2(g) + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol +# deltafH 0 kcal/mol + -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat +# Range 0-350 + -T_c 126.2 # K + -P_c 33.50 + -Omega 0.039 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol +# deltafH -11.021 kcal/mol + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 +# Range 0-350 + -T_c 405.6 # K + -P_c 111.3 + -Omega 0.25 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol +# deltafH 90.241 kJ/mol + -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 +# Range 0-300 + -T_c 180 # K + -P_c 64.64 + -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92, Cp integration +# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag + +NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol +# deltafH 33.154 kJ/mol + -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 +# Range 0-300 + -T_c 431 # K + -P_c 99.67 + -Omega 0 # Not found +# Extrapol Cp integration +# Ref WEP+82 + +O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +# Range 0-300 + -T_c 154.6 # K phreeqc.dat + -P_c 49.80 # phreeqc.dat + -Omega 0.021 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 +# deltafH 0 kcal/mol + -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 +# Range 0-300 + -T_c 430 # K + -P_c 77.67 + -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +#---------- +# Additional phases added for the purpose of the kinetics +#---------- + +#Basaltic glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Basalt_leached_layer + Si1.00Al0.35O2(OH)1.05 + 0.35 OH- = 0.35 Al(OH)4- + SiO2 + log_k -2.36449 + -analytic 77.82514814711445 0.032450265390183614 -1502.5932036570116 -33.02705435543141 -216815.051931841 -7.454186812457974e-6 + +#Rhyolite glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Rhyolite_leached_layer +Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 + log_k -2.49416 + -analytic 5.1557406e+01 2.3750757e-02 -1.7710982e+02 -2.2884601e+01 -3.0907618e+05 -4.8984656e-06 + +#---------- +# Additional phases +##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### +# 16 added solids +# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +#------------ + + +Anglesite + PbSO4 = + Pb+2 + SO4-2 + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol + -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 + -Vm 47.950 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Barite + BaSO4 = + Ba++ + SO4-2 + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol + -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 + -Vm 52.1 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Celestite + SrSO4 = + SO4-2 + Sr+2 + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol + -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 + -Vm 46.25 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Cerussite + PbCO3 + H+ = + HCO3- + Pb+2 + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol + -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 +# -Range: 0-300 + +Fluorapatite + Ca5(PO4)3F +3.0 H+ = + F- + 3.0 HPO4-2 + 5.0 Ca++ + log_k -24.9940 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol + -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 + -Vm 157.56 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Fluorite + CaF2 = + Ca++ + 2.0 F- + log_k -10.0370 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol + -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 + -Vm 24.542 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Gaspite # M 118.702 https://thermoddem.brgm.fr/ +NiCO3 + H+ = HCO3- + Ni+2 + log_k -0.74 + -analytic -909.497277 -0.146985 50789.653398 329.221149 -2880194.459776 + -Vm 26.978 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Otavite + CdCO3 + H+ = + Cd++ + HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite + Pb5(PO4)3Cl +3.0 H+ = + Cl- + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite-OH + Pb5(OH)(PO4)3 +4.0 H+ = + H2O + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH + -Vm 188.40 #https://thermoddem.brgm.fr/ +# Enthalpy of formation: 0 kcal/mol + +Rhodochrosite + MnCO3 + H+ = + HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol + -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 + -Vm 31.075 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Smithsonite + ZnCO3 + H+ = + HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol + -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 +# -Range: 0-300 + + +Strontianite + SrCO3 + H+ = + HCO3- + Sr+2 + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol + -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 +# -Range: 0-300 + +Witherite + BaCO3 + H+ = + Ba+2 + HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol + -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 +# -Range: 0-300 + +# A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018) 143–164 +Monazite-Ce # M 235.087 g/mol + CePO4 + H+ = Ce+3 + HPO4-2 + log_k -18.12 + -analytic 0.968 0.0474 4.384E+03 + +Variscite # M 157.983 #https://thermoddem.brgm.fr/ + AlPO4:2H2O + 2H+ = Al+3 + H2PO4- + 2 H2O + log_k -2.16 + -analytic -1069.095997 -0.173224 59751.042067 386.011849 -3287463.862916 + -Vm 61.953 + +## +Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 9.0260 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol + -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 +# -Range: 0-300 + + + +#---------- +# List of the RATE blocks (details in Hermanska et al. 2022, 2023) +#---------- + + +RATES + +Albite #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_high #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_high")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_low #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_low" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_low")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Almandine#Fe3Al2(SiO4)3, M 500.4 g/mol +-start +1 name$ = "Almandine" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Almandine")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Analcime#Na0.96Al0.96Si2.04O6:1H2O; 219.27 g/mol +-start +1 name$ = "Analcime" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e7#mol.m-2.s-1 +1001 An = 1.0e-1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1 +1010 nb = -0.4 +1011 Sig = 2.04 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Analcime")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Andalusite#Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Andalusite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.39#mol/m2/s +1001 An = 8.0e-3#mol/m2/s +1002 Ab = 8.8e-15#mol/m2/s +1003 na = 0.15 +1004 nb = -1.2 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Andalusite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Andesine_ss#Ca0.4Na0.6Al1.4Si2.6O8 , M 268.613 g/mol +-start +1 name$ = "Andesine_ss" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 268.613 else S = m0 * ((m/m0)^(2/3)) * 268.613 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Andesine=(SR ("Albite")*0.6)*(SR ("Anorthite")*0.4) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Andesine < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Andesine > 1) Then GoTo 5000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 146.75#mol.m-2.s-1 +1001 An = 0.19 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.67 +1010 nb = -0.35 +1011 Sig = 2.6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Andesine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Andradite#Ca3Fe2(SiO4)3, M 510.9 g/mol +-start +1 name$ = "Andradite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.6e5#mol/m2/s +1001 An = 3.2e-4#mol/m2/s +1003 na = 1 +1005 Ea = 60000 +1006 En = 43200 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Andradite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Annite #KFe3AlSi3O10(OH)2; M 511.85 g/mol +-start +1 name$ = "Annite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Annite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anorthite #CaAl2Si2O8; M 278.204 g/mol +-start +1 name$ = "Anorthite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3))* GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.82e4 #mol.m-2.s-1 +1001 An = 1.5E-1 #mol.m-2.s-1 +1002 Ab = 1.5E-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.22 +1010 nb = -0.35 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Anorthite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anthophyllite #Mg7Si8O22(OH)2, M 780.807 g/mol +-start +1 name$ = "Anthophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.7e-4 #mol.m-2.s-1 +1001 An = 5.0e-6 #mol.m-2.s-1 +1002 Ea = 52000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.42 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Anthophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Antigorite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Antigorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Antigorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Augite_ss#Mg0.45Fe0.275Ca0.275SiO3;M 113.4 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 113.4 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") + 10 SR_Augite=(SR ("Wollastonite")*0.45)*(SR ("Ferrosilite")*0.275)*(SR ("Enstatite")*0.275) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Augite < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Augite > 1) Then GoTo 5000 # warning no precipitation reaction +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.52e6 +1001 An =350 +1002 Ea =81834 +1003 En =83000 +1004 R = 8.314 +1006 Sig = 1 +1007 na =0.7 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Augite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Ca#Ca.175Al2.35Si3.65O10(OH)2; M 366.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Fe# Fe.175Al2.35Si3.65O10(OH)2 369.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-K# K.35Al2.35Si3.65O10(OH)2; M 373.6 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Mg# Mg.175Al2.35Si3.65O10(OH)2; M 364.2 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Na# Na.35Al2.35Si3.65O10(OH)2 ; M 368.0 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Biotite_ss #KFe1.5Mg1.5AlSi3O10(OH)2; M 464.564 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 464.564 else S = m0 * ((m/m0)^(2/3)) * 464.564 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Biotite=(SR ("Annite")*0.5)*(SR ("Phlogopite")*0.5) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Biotite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Biotite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Biotite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bronzite_ss#Mg0.77Fe0.23SiO3, M 107.6 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 107.6 else S = m0 * ((m/m0)^(2/3)) * 107.6 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bronzite=(SR ("Enstatite")*0.77)*(SR ("Ferrosilite")*0.23) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bronzite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bronzite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.5e-4# mol.m-2.s-1 +1001 An = 7.6e-1# mol.m-2.s-1 +1002 Ea = 38548# J/mol +1003 En = 66100# J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Bronzite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bytownite_ss#Ca0.77Na0.23Al1.77Si2.23O8, M 243.67 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 243.67 else S = m0 * ((m/m0)^(2/3)) * 243.67 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bytownite=(SR ("Albite")*0.23)*(SR ("Anorthite")*0.77) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bytownite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bytownite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 18838.52 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.105 +1010 nb = -0.35 +1011 Sig = 2.23 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Bytownite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Ca# CaAl2Si4O12:6H2O +-start +1 name$ = "Chabazite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Na# Na2Al2Si4O12:6H2O +-start +1 name$ = "Chabazite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chalcedony# SiO2 M 60.08 g/mol #listed as Amorphous SiO2 in DB part 1 +-start +1 name$ = "Chalcedony" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Chalcedony")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chrysotile # Mg3Si2O5(OH4); M 278.9 g/mol +-start +1 name$ = "Chrysotile" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Chrysotile")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chamosite# Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Chamosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Chamosite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Clinochlore-14A#Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinochlore-7A# Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Ca# Ca1.5Al3Si15O36:12H2O +-start +1 name$ = "Clinoptilolite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Clinoptilolite-Ca") +/Sig)) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Na# Na3Al3Si15O36:10H2O +-start +1 name$ = "Clinoptilolite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Clinoptilolite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(alpha)#SiO2; M 60.08 g/mol +-start +1 name$ = "Cristobalite(alpha)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Cristobalite(alpha)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(beta)#SiO2, M 60.08 g/mol +-start +1 name$ = "Cristobalite(beta)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Cristobalite(beta)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-14A#Fe5Al(AlSi3O10)(OH)8;M 713.44 g/mol +-start +1 name$ = "Daphnite-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-7A#Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Daphnite-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diopside #CaMgSi2O6; M 216.55 g/mol +-start +1 name$ = "Diopside" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 8.55e-5 #mol.m-2.s-1 +1001 An = 4.30e-4 #mol.m-2.s-1 +1003 Ea = 32654 #J.mol-1 +1004 En = 43866 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.25 +1009 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Diopside")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Enstatite#MgSiO3;M 100.387 g/mol +-start +1 name$ = "Enstatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.574 #mol.m-2.s-1 +1001 An = 6252 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Enstatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote-ord#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote-ord" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.14e1 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.56 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote-ord")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fayalite #Fe2SiO4;M 203.771 g/mol +-start +1 name$ = "Fayalite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.20e6# mol.m-2.s-1 +1001 Ab =1.91e3# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Fayalite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Ferroactinolite #Ca2Fe5Si8O22(OH)2, M 970.053 g/mol, kinetic parameters from Tremolite +-start +1 name$ = "Ferroactinolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +5 S = PARM(2)*TOT("water") +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Ferroactinolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Forsterite #Mg2SiO4, M 140.692 g/mol +-start +1 name$ = "Forsterite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 +1001 Ab =220# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 + #Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Forsterite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Glass_Basalt#SiTi0.02Al0.36Fe0.19Mg0.28Ca0.26Na0.08K0.008O3.364 , M 122.566 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 122.566 else S = m0 * ((m/m0)^(2/3)) * 122.566 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR ("Glass_Basalt_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR ("Glass_Basalt_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 if (m0<=0) then go to 5000 +1001 Aa = 1.08e-4 #mol.m-2.s-1 +1003 Ea = 21500 #J.mol-1 +1006 R = 8.3144 #J.deg-1.mol-1 +1007 ACTI = (ACT ("H+")^3)/(ACT("Al+3")) +1008 n = 1/3 +1009 Sig = 1 + #rate equation +2000 rplus = Aa * ACTI^n * exp(-Ea/ (R * Tk)) * S +3000 rate = rplus * (1 - (SR ("Glass_Basalt_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glass_Rhyolite#SiAl0.23Na0.13Fe0.05K0.05Ca0.03Mg0.007Ti0.004O2.536; M 84.165 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 84.165 else S = m0 * ((m/m0)^(2/3)) * 84.165 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR("Glass_Rhyolite_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR("Glass_Rhyolite_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.6e-3 #mol.m-2.s-1 +1002 Ab = 7.0e-8 #mol.m-2.s-1 +1003 Ea = 36000 #J.mol-1 +1005 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.48 +1010 nb = -0.6 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Glass_Rhyolite_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glaucophane_ss#Na2Mg3Al2Si8O22(OH)2, M 783.531 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 783.531 else S = m0 * ((m/m0)^(2/3)) * 783.531 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Glaucophane =((SR ("Anthophyllite")*1)*(SR ("Jadeite")*2))*(SR ("Enstatite")*(-4)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Glaucophane < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Glaucophane > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 220 #mol.m-2.s-1 +1001 Ab = 1.0e-4 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Glaucophane^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Grossular#Ca3Al2(SiO4)3, M 453 g/mol +-start +1 name$ = "Grossular" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Grossular")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Ca# CaAl2Si7O18:6H2O +-start +1 name$ = "Heulandite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Na# Na2Al2Si7O18:5H2O +-start +1 name$ = "Heulandite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hornblende_ss#Ca2(Mg4Al)(Si7Al)O22(OH)2, M 813.927 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 813.927 else S = m0 * ((m/m0)^(2/3)) * 813.927 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Hornblende =((SR ("Tremolite")*1)*(SR ("Corundum")*1))*(SR ("Enstatite")*(-1)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Hornblende < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Hornblende > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e-3 #mol.m-2.s-1 +1001 Ab = 2.1e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.17 +1006 nb = -0.12 +1007 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Hornblende^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Illite# K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +-start +1 name$ = "Illite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.348e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Illite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Jadeite# NaAl(SiO3)2;M 203.9 g/mol +-start +1 name$ = "Jadeite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 25 #mol.m-2.s-1 +1001 An = 2.70e5 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Jadeite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Kaolinite # Al2Si2O5(OH)4; M 258.16 g/mol +-start +1 name$ = "Kaolinite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.15e-3 #mol.m-2.s-1 +1002 Ab = 2.40e-11 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.45 +1010 nb = -0.76 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 -SR("Kaolinite")^(1/Sig)) +4000 moles = rate * time +5000 save moles +-end + +K-Feldspar #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "K-Feldspar" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("K-Feldspar")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Kyanite# Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Kyanite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.115#mol/m2/s +1001 An = 1e-3#mol/m2/s +1002 Ab = 1.5e-13#mol/m2/s +1003 na = 0.15 +1004 nb = -1 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Kyanite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Larnite #Ca2SiO4;M 172.237 g/mol +-start +1 name$ = "Larnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.25e8# mol.m-2.s-1 +1001 Ab = 8.25e5# mol.m-2.s-1 +1002 Ea = 70400# J/mol +1003 Eb = 60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR ("Larnite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Labradorite_ss# Ca0.68Na0.32Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +2010 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +3000 rate = rplus * (1 - (SR_Labradorite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Labradorite_ss_an55# Ca0.55Na0.45Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 Labradorite_ss_an55=(SR ("Albite")*0.55)*(SR ("Anorthite")*0.55) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite_an55 < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite_an55 > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (Labradorite_ss_an55^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Laumontite# CaAl2Si4O12:4.5H2O +-start +1 name$ = "Laumontite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Laumontite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Lizardite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Lizardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Lizardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Leonhardite# CaAl2Si4O12:3.5H2O +-start +1 name$ = "Leonhardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Leonhardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Maximum_Microcline #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "Maximum_Microcline" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Maximum_Microcline")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Mesolite# Ca0.667Na0.666Al2Si3O10:2.667H2O +-start +1 name$ = "Mesolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mesolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-Ca# Ca.175Mg.35Al1.65Si4O10(OH)2 +-start +1 name$ = "Montmor-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Montmor-Mg# Mg.525Al1.65Si4O10(OH)2; M 363.6 g/mol +-start +1 name$ = "Montmor-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-K# +-start +1 name$ = "Montmor-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Ca# Ca0.5AlSi5O12:4H2O +-start +1 name$ = "Mordenite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000 else goto 1000 # warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 else goto 1000# warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Na# NaAlSi5O12:3H2O +-start +1 name$ = "Mordenite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Muscovite #KAl3Si3O10(OH)2, M 398.303 g/mol +-start +1 name$ = "Muscovite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.000126#mol.m-2.s-1 +1001 An = 0.00000631#mol.m-2.s-1 +1002 Ab = 0.0000316#mol.m-2.s-1 +1004 Ea = 41311 #J.mol-1 +1005 En = 39301 #J.mol-1 +1006 Eb = 56950 #J.mol-1 +1008 R = 8.314 #J.deg-1.mol-1 +1009 nA = 0.37 +1010 nb = -0.22 +2000 Sig = 3 + #rate equations +2005 rplusa = Aa* (exp(-Ea/ (R * Tk)))*((act("H+"))^nA )* S +2006 rplusn = An* (exp(-En/ (R * Tk)))* S +2007 rplusb = Ab* (exp(-Eb/ (R * Tk)))*((act("H+"))^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Muscovite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Natrolite# Na2Al2Si3O10:2H2O +-start +1 name$ = "Natrolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Natrolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nepheline #NaAlSiO4 +-start +1 name$ = "NaAlSiO4" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5e7 #mol.m-2.s-1 +1001 An = 0.1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1009 nb = -0.4 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("NaAlSiO4")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Ca# Ca.175Fe2Al.35Si3.65H2O12; M 424.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-K# K.35Fe2Al.35Si3.65H2O12; M 431.3 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Mg# Mg.175Fe2Al.35Si3.65H2O12; M 421.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Na# Na.35Fe2Al.35Si3.65H2O12; M 425.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Oligoclase_ss#Ca0.186Na0.814Al1.186Si2.814O8, M 265.2 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 265.2 else S = m0 * ((m/m0)^(2/3)) * 265.2 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Oligoclase=(SR ("Albite")*0.814)*(SR ("Anorthite")*0.186) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Oligoclase < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Oligoclase > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 6.8 #mol.m-2.s-1 +1001 An = 0.2 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.38 +1010 nb = -0.35 +1011 Sig = 2.814 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Oligoclase^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Olivine_ss#Mg1.8Fe0.2SiO4;M 147.31 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 147.31 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") +10 SR_Olivine=(SR ("Forsterite")*0.9)*(SR ("Fayalite")*0.1) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Olivine < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Olivine > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 # Forsterite rate! +1001 Ab =220# mol.m-2.s-1 # Forsterite rate! +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 +#Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Olivine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Paragonite # NaAl3Si3O10(OH)2 +-start +1 name$ = "Paragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.48e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Paragonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pargasite #NaCa2Al3Mg4Si6O22(OH)2, M 835.814 g/mol, kinetic parameters from glaucophane in DB P1 +-start +1 name$ = "Pargasite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.327e8 #mol.m-2.s-1 +1001 Ab = 5000 #mol.m-2.s-1 +1002 Ea = 85000 #J.mol-1 +1003 Eb = 94400 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2010 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Pargasite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Phlogopite #KAlMg3Si3O10(OH)2; M 417.25 +-start +1 name$ = "Phlogopite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Phlogopite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Prehnite#Ca2Al2Si3O10(OH)2 ;M 415.1 g/mol +-start +1 name$ = "Prehnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.30e3 #mol.m-2.s-1 +1001 An = 1.0 #mol.m-2.s-1 +1002 Ab = 1.53e1 #mol.m-2.s-1 +1003 Ea = 77000 #J.mol-1 +1004 En = 80000 #J.mol-1 +1005 Eb = 80000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.35 +1009 nb = -0.075 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Prehnite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyrophyllite#Al2Si4O10(OH)2, M 363.908 g/mol +-start +1 name$ = "Pyrophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.60e4 #mol.m-2.s-1 +1001 An = 1.5e-1 #mol.m-2.s-1 +1002 Ab = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.7 +1010 nb = -0.7 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Pyrophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Quartz#SiO2; M 60.08 g/mol +-start +1 name$ = "Quartz" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Quartz")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Riebeckite_ss#Na2Fe5Si8O22(OH)2, M 935.877 g/mol, kinetic parameters from tremolite +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 935.877 else S = m0 * ((m/m0)^(2/3)) * 935.877 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Riebeckite =((SR ("Wollastonite")*1)*(SR ("Jadeite")*2))*(SR ("Sillimanite")*(-2)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Riebeckite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Riebeckite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Riebeckite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sanidine_high #KAlSi3O8; M 278.33 g/mol, kinetic parameters from K-feldspar in DB P1 +-start +1 name$ = "Sanidine_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Sanidine_high")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Saponite-Fe-Ca#Ca.175Fe3Al.35Si3.65O10(OH)2; M 480.5 g/mol +-start +1 name$ = "Saponite-Fe-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Fe#Fe3.175Al.35Si3.65O10(OH)2; M 483.3 g/mol +-start +1 name$ = "Saponite-Fe-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-K#K.35Fe3Al.35Si3.65O10(OH)2; M 487.2 g/mol +-start +1 name$ = "Saponite-Fe-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Mg#Mg.175Fe3Al.35Si3.65O10(OH)2 ; M 477.7 g/mol +-start +1 name$ = "Saponite-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Na#Na.35Fe3Al.35Si3.65O10(OH)2; M 481.5 g/mol +-start +1 name$ = "Saponite-Fe-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Ca#Ca.175Mg3Al.35Si3.65O10(OH)2 ; M 385.9 g/mol +-start +1 name$ = "Saponite-Mg-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Fe#Fe.175Mg3Al.35Si3.65O10(OH)2 ; M 388.6 g/mol +-start +1 name$ = "Saponite-Mg-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-K#K.35Mg3Al.35Si3.65O10(OH)2 ; M 392.6 g/mol +-start +1 name$ = "Saponite-Mg-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Mg#Mg3.175Al.35Si3.65O10(OH)2 ; M 383.0 g/mol +-start +1 name$ = "Saponite-Mg-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Na#Na.35Mg3Al.35Si3.65O10(OH)2; M 386.9 g/mol +-start +1 name$ = "Saponite-Mg-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Scolecite# CaAl2Si3O10:3H2O +-start +1 name$ = "Scolecite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Scolecite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sepiolite #Mg4Si6O15(OH)2:6H2O,653.22 g/mol +-start +1 name$ = "Sepiolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.89e-3 #mol.m-2.s-1 +1001 An = 8.0e-7 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.248 +1006 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Sepiolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +SiO2(am)#M 60.08 g/mol +-start +1 name$ = "SiO2(am)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("SiO2(am)") ^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Smectite-high-Fe-Mg# Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +-start +1 name$ = "Smectite-high-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-high-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Smectite-low-Fe-Mg# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12; 395.5 g/mol +-start +1 name$ = "Smectite-low-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-low-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Spodumene# LiAlSi2O6;M 187.9 g/mol +-start +1 name$ = "Spodumene" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 490 #mol.m-2.s-1 +1001 An = 5.40e6 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Spodumene")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +-start +1 name$ = "Stilbite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite-Ca# CaAl2Si7O18:7H2O +-start +1 name$ = "Stilbite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Talc #Mg3Si4O10(OH)2,379.259 g/mol +-start +1 name$ = "Talc" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.004424914 #mol.m-2.s-1 +1001 An = 1.56e-6 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.36 +1006 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Talc")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Tremolite #Ca2Mg5Si8O22(OH)2, 812.353 g/mol +-start +1 name$ = "Tremolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Tremolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Thomsonite# Ca2NaAl5Si5O20:6H2O +-start +1 name$ = "Thomsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Thomsonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Wollastonite#CaSiO3;M 117.1 g/mol +-start +1 name$ = "Wollastonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 700 #mol.m-2.s-1 +1001 Ab = 20 #mol.m-2.s-1 +1003 Ea = 56000 #J.mol-1 +1004 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.4 +1009 nb = 0.15 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Wollastonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Zoisite#Ca2Al3(SiO4)3OH;M 457.1 g/mol +-start +1 name$ = "Zoisite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Zoisite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +#### Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals############################### + +Anglesite #PbSO4; M 303.264 g/mol +-start +1 name$ = "Anglesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-2 #mol.m-2.s-1 +1002 Ab = 2e-14 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1005 Eb = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Anglesite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anhydrite #CaSO4; M 136.14 g/mol +-start +1 name$ = "Anhydrite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.30e3 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Anhydrite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorapatite #Ca5(PO4)3F ; M 504.302 g/mol +-start +1 name$ = "Fluorapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Fluorapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hydroxyapatite #Ca5(OH)(PO4)3 ; M 502.31 g/mol +-start +1 name$ = "Hydroxyapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Hydroxyapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Barite #BaSO4 ; M 233.404 g/mol +-start +1 name$ = "Barite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.5e-3 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Barite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Boehmite #AlO2H : M 59.988 g/mol +-start +1 name$ = "Boehmite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Boehmite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Brucite #Mg(OH)2 ; M 58.32 g/mol +-start +1 name$ = "Brucite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Brucite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Celestite #SrSO4 ; M 183.684 g/mol +-start +1 name$ = "Celestite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.8e-2 #mol.m-2.s-1 +1003 Ea = 24000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Celestite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diaspore #AlHO2 : M 59.99 g/mol +-start +1 name$ = "Diaspore" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Diaspore")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorite #CaF2 ; M 78.075 g/mol +-start +1 name$ = "Fluorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e6 #mol.m-2.s-1 +1003 Ea = 75000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.12 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Fluorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gibbsite #Al(OH)3 : M 78.00 g/mol +-start +1 name$ = "Gibbsite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 20.0 #mol.m-2.s-1 +1001 An = 3.0e-2 #mol.m-2.s-1 +1002 Ab = 3.0e-10 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Gibbsite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gypsum #CaSO4:2H2O : M 172.17 g/mol +-start +1 name$ = "Gypsum" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.8e4 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Gypsum")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Halite #NaCl : M 58.44 g/mol +-start +1 name$ = "Halite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1001 An = 3.3e-4 #mol.m-2.s-1 +1004 En = -22340 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1010 Sig = 1 + #rate equation +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2003 rplus =rplusn +3000 rate = rplus * (1 - (SR ("Halite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Monazite-Ce #CePO4 : M 235.087 g/mol +-start +1 name$ = "Monazite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.0e-4 #mol.m-2.s-1 +1001 An = 1.0e-7 #mol.m-2.s-1 +1002 Ab = 1.2e-11 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1004 En = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.7 +1009 nb = -0.5 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Monazite-Ce")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Periclase #MgO : M 40.304 g/mol +-start +1 name$ = "Periclase" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Periclase")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyromorphite #Pb5(PO4)3Cl ; M 1356.365 g/mol +-start +1 name$ = "Pyromorphite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 58 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.68 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Pyromorphite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Variscite #AlPO4:2H2O ; M 157.983 g/mol +-start +1 name$ = "Variscite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-4 #mol.m-2.s-1 +1002 Ab = 2.4e-7 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.3 +1009 nb = -0.3 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Variscite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +## carbonates + +Aragonite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Aragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =11.025# mol.m-2.s-1 +1001 Ac = 122.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Aragonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Calcite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Calcite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5.625# mol.m-2.s-1 +1001 Ac = 62.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Calcite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Cerussite #PbCO3; M 267.2089 g/mol +-start +1 name$ = "Cerussite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.55# mol.m-2.s-1 +1001 Ac = 45.45 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Cerussite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dawsonite # NaAlCO3(OH)2 : M 144.0 g/mol +-start +1 name$ = "Dawsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.6e5# mol.m-2.s-1 +1001 Ac = 0.3 # mol.m-2.s-1 +1002 Ea =55000# J/mol +1003 Eac =55000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =0 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dawsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dolomite # CaMg(CO3)2: M 184.40 g/mol !!! +-start +1 name$ = "Dolomite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.2e-3# mol.m-2.s-1 +1001 Ac = 650 # mol.m-2.s-1 +1002 Ea =10000# J/mol +1003 Eac =65000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1.9 +1007 na =0.5 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dolomite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Gaspite # NiCO3: M 118.702 g/mol +-start +1 name$ = "Gaspite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.6e-6# mol.m-2.s-1 +1001 Ac = 6.73e-3 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.73 +1007 na =0.55 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Gaspite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Magnesite # MgCO3: M 84.314 g/mol +-start +1 name$ = "Magnesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5e-4# mol.m-2.s-1 +1001 Ac = 2.7e-2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =45000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.94 +1007 na =0.66 +1008 kc =380 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Magnesite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Otavite # CdCO3: M 172.419 g/mol +-start +1 name$ = "Otavite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.02# mol.m-2.s-1 +1001 Ac = 11.36 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Otavite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Rhodochrosite #MnCO3 : M 114.95 g/mol +-start +1 name$ = "Rhodochrosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.28e-3# mol.m-2.s-1 +1001 Ac = 0.4 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4.65 +1007 na =0.5 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Rhodochrosite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Siderite # FeCO3: M 115.856 g/mol !!! +-start +1 name$ = "Siderite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2e-3# mol.m-2.s-1 +1001 Ac = 0.2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4 +1007 na =0.7 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Siderite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Smithsonite # ZnCO3: M 125.399 g/mol !!! +-start +1 name$ = "Smithsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.94# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 2 +1007 na =1 +1008 kc =200 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Smithsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Strontianite # ZnCO3: M 125.399 g/mol +-start +1 name$ = "Strontianite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.2e-3# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =240 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Strontianite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Witherite # BaCO3: M 197.349 g/mol !!! +-start +1 name$ = "Witherite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =35# mol.m-2.s-1 +1001 Ac = 12 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Witherite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +###! + + + diff --git a/database/Kinec_v3.dat b/database/Kinec_v3.dat new file mode 100644 index 00000000..d782d182 --- /dev/null +++ b/database/Kinec_v3.dat @@ -0,0 +1,12159 @@ +# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO. +# +# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), +# and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*). +# +# This database contains thermodynamic properties from the Carbfix.dat (Voigt et al., 2018) and the llnl.dat database. +# The thermodynamic data for Gaspite, Variscite were taken from https://thermoddem.brgm.fr/ and Monazite-Ce was extracte from (A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018)) +# +# Several solid solutions have been added to the kinetics database to properly address the release of metals from solid solutions. The solubilities of these solid solutions are based on the ideal mechanical mixing of the endmembers. These solid solutions are indicated by the suffix: _ss +# +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# README for the RATES blocks in the Kinec.v2.dat file + + +# Reference literature for derived kinetic fits can be found in Hermanska et al. (2022, 2003) and Oelkers and addassi (2024*), along with pH and temperature conditions. Note the minerals glauconite and Struvite are not present in the current database due to lack of thermodynamic data. +# Also please note that extrapolation of the database to different conditions or mineral precipitation might lead to incorrect results. + + +# When loading this database in PHREEQC, simulations can make use of them through using KINETICS blocks. These rates could also be imported to different thermodynamics databases if desired. + +# Below is a minimal example for such a KINETICS block, explaining the different parameters specific to KINEC.v2.dat. Other parameters can be specified as explained in the PHREEQC documentation. + +#------------------------------------------------ +##Example data block for mineral end-members: + +#KINETICS +#Albite # Name of the mineral +# -m0 1e-3 # Initial moles of mineral +# -parms 0 100 0 0 # Four parameters as explained below + +##Example data block for selected mineral solid solutions (selected solid solutions listed in Appendix in Hermanska et al. (2022)): + +#KINETICS +#Augite_ss # Name of the mineral +# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid soultions. +# -m0 100 # Initial moles of mineral +# -parms 0 0.0088183 0 2 # Four parameters as explained below + +#------------------------------------------------ +#Parameters: +#Four parameters are necessary when using rates from Kenec.dat: +# - The first parameter specifies if the specific surface area is entered as m2 per g of rock (0) or m2 per kg of water (1) +# - The second parameter specifies the specific surface area of the mineral (in m2/g or m2/kgw depending on the choice of the first parameter) +# - The third parameters define how the surface area changes during dissolution and has three possible values. This option is only available when the first parameter is 0. If the first parameter is 1, the surface area is always constant. +# 0: The surface area changes linearly with the moles of the mineral present +# 1: The surface area changes according to the geometry of dissolving cubes or spheres +#- The fourth parameter specifies the dissolution and precipitation option +# 0: allow dissolution and precipitation +# 1: allow precipitation only +# 2: allow dissolution only +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# +# References for KINEC_v3.dat database description: +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2022) A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology. 597, 120807. https://doi.org/10.1016/j.chemgeo.2022.120807 +# +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2023) A comprehensive and internally consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology. 636, 121632 https://doi.org/10.1016/j.chemgeo.2023.121632 +# +# and +# +# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preperation) +# ********************************************************************* +# +# Thermodynamics from carbfix.dat (Voigt et al., 2018). +# Reference for carbfix.dat database description: Voigt M., Marieni C., Clark D. E., Gislason S. R., and Oelkers E. H. (2018) Evaluation and refinement of thermodynamic databases for mineral carbonation. Energy Procedia 146, 81-91. http://dx.doi.org/10.1016/j.egypro.2018.07.012 +# +# Reference for core10.dat database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. http://dx.doi.org/10.1016/j.gca.2017.06.023 +# +#*********************************************************************** +# +# Extrapolation algorithms: +# 64cri/cob: ? (12 aq species, all also with supcrt92) +# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases) +# Constant H approx = Constant enthalpy approximation (76 solids) +# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species) +# Marion+12 (NH4Cl, NH4HCO3) +# supcrt92 = SUPCRT92 (329 aq, solids, gases) +# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# +# References: +# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat) +# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g)) +# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes) +# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite) +# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental) +# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume) +# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids) +# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine) +# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515) +# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) +# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) +# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) +# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) +# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) +# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes) +# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume) +# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume) +# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3) +# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite) +# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4) +# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S]) +# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids) +# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515) +# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid) +# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes) +# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g)) +# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes) +# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite) +# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes) +# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes) +# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O) +# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes) +# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite) +# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes) +# SSW+97: https://doi.org/10.1016/S0016-7037(96)00339-0 +# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S) +# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4) +# Wat81: ‚ÄúAmmonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae‚Äù MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite) +# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases) +# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes) +# WebMineral: http://www.webmineral.com (38 solid molar volumes) +# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite) +# +# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite) +# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite) +# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+) +# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na) +# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-K) +# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids) +# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids) +# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite) +# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite) +# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice) +# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite) +# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4) +# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq)) +# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4) +# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3) +# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids) +# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids) +# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids) +# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl) +# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids) +# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite) +# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids) +# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays) +# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase) +# +# Additional carbfix.dat references +# D08: http://dx.doi.org/10.1186/1467-4866-9-10 +# DEW17: Deep Earth Water (DEW) spreadsheet http://www.dewcommunity.org +# HP98: https://doi.org/10.1111/j.1525-1314.1998.00140.x +# HP11: http://dx.doi.org/10.1111/j.1525-1314.2010.00923.x +# Neu00: Neuhoff P.S., 2000, Thermodynamic Properties and Parageneses of Rock-Forming Zeolites. PhD Thesis. Stanford University. +# SBS13: http://dx.doi.org/10.1016/j.gca.2013.04.023 +# SBS14: http://dx.doi.org/10.1016/j.gca.2014.04.008 +# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X +# PB82: http://doi.org/10.1016/0016-7037(82)90056-4 +# P+96: http://dx.doi.org/10.1016/0016-7037(96)00123-8 +# SK95: http://doi.org/10.1016/0016-7037(95)00058-8 +# SS97: http://doi.org/10.1016/S0016-7037(97)00291-3 +# TS01: http://dx.doi.org/10.1016/S0016-7037(01)00705-0 +# Z+16: http://dx.doi.org/10.1016/j.cageo.2016.02.013 +# +# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc does not use this parameter, so it is up to the user to remain in the valid temperature range for all data used. + +# Example entry block: + +# Formation reaction from basis species +# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation +# log_k # at 25C, 1 bar, used if no -delta_H or -analytic +# -delta_H # molar enthalpy of reaction, used if no -analytic +# # deltafH # molar enthalpy of formation from reference compounds +# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2 +# # Range Tmin-Tmax # of validity of -analytic +# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations +# # Extrapol # extrapolation algorithm +# # Ref # references +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- + +# DATABASE STARTS BELOW +# +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.01 25 60 100 + 150 200 250 300 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B -36.44179 +Ba Ba+2 0 Ba 137.3270 +C(-4) CH4 0 CH4 -33.31051 +C(-3) C2H6 0 C2H6 -30.54674 +C(-2) C2H4 0 C2H4 -28.08539 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C -23.87691 +C(+4) HCO3- 1 HCO3 -22.05727 +Ca Ca+2 0 Ca 40.078 +Ce Ce+3 0 Ce 140.115 +Ce(+2) Ce+2 0 Ce +Ce(+3) Ce+3 0 Ce +Ce(+4) Ce+4 0 Ce +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl -17.43358 +Cl(1) ClO- 0 Cl -16.11094 +Cl(3) ClO2- 0 Cl -14.87484 +Cl(5) ClO3- 0 Cl -13.71476 +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cd Cd+2 0 Cd 112.411 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +E e- 0 0 0 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Gd Gd+3 0 Gd 157.25 +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +P HPO4-2 2 P 30.9738 +P(5) HPO4-2 2 P +Pb Pb+2 0 Pb 207.20 +Pb(+2) Pb+2 0 Pb +Pb(+4) Pb+4 0 Pb +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sc Sc+3 0 Sc 44.9559 +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Sr Sr+2 0.0 Sr 87.62 +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +Zn Zn+2 0 Zn 65.39 + + + +SOLUTION_SPECIES + +#------------------ +# 31 basis species +#------------------ + +Al+3 = Al+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -128.681 kcal/mol + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 + +B(OH)3 = B(OH)3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -256.82 kcal/mol + -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 + +Ca+2 = Ca+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -129.8 kcal/mol + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 + +Cd+2 = Cd+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol + +Cl- = Cl- + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -39.933 kcal/mol + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 + +Co+2 = Co+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -13.9 kcal/mol + -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 + +CrO4-2 = CrO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -210.6 kcal/mol + -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 + +Cu+2 = Cu+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH 15.7 kcal/mol + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 + +e- = e- + +Eu+3 = Eu+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -144.7 kcal/mol + -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 + +F- = F- + -llnl_gamma 3.5000 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -80.15 kcal/mol + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # APP14 + +Fe+2 = Fe+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -22.05 kcal/mol + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 + +Gd+3 = Gd+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.2 kcal/mol + -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 + +H+ = H+ + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -0 kJ/mol + +HCO3- = HCO3- + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.898 kcal/mol + -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 + +HPO4-2 = HPO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -308.815 kcal/mol + -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 + +K+ = K+ + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -60.27 kcal/mol + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 + +Li+ = Li+ + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -66.552 kcal/mol + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 + +Mg+2 = Mg+2 + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -111.367 kcal/mol + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 + +Mn+2 = Mn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -52.724 kcal/mol + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 + +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -238.5 kcal/mol + -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 + +NH3 = NH3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -19.44 kcal/mol + -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 + +Na+ = Na+ + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -57.433 kcal/mol + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 + +Ni+2 = Ni+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -12.9 kcal/mol + -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 + +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -68.317 kcal/mol + +SO4-2 = SO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -217.4 kcal/mol + -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 + +Sc+3 = Sc+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -146.8 kcal/mol + -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 + +SiO2 = SiO2 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -209.775 kcal/mol + -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 + +Sm+3 = Sm+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -165.2 kcal/mol + -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 + +Th+4 = Th+4 + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -183.8 kcal/mol + -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 + +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 + log_k 0 +# deltafH -0 kcal/mol + -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 + +UO2+2 = UO2+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -1019 kJ/mol + -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 + +Zn+2 = Zn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -36.66 kcal/mol + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 + +Ba+2 = Ba+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol + +Ce+3 = Ce+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol + +Pb+2 = Pb+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol + +Sr+2 = Sr+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol +#------------------- +# 40 Redox couples +#------------------- + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol +# deltafH -2.9 kcal/mol + -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 +# Range 0-350 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol +# deltafH -3.85 kcal/mol + -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 +# Range 0-350 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 +# Extrapol supcrt92 +# Ref SH88 + +.5 O2 + 2 HS- = S2-2 + H2O + -llnl_gamma 4.0 + log_k 33.2673 +# deltafH -0 kcal/mol + -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 + -mass_balance S(-2)2 +# Range 0-350 + -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 +# deltafH -0 kcal/mol + -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 +# Range 0-350 + -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 +# Extrapol supcrt92 +# Ref SH88 + +H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol +# deltafH -21.01 kcal/mol + -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 +# Range 0-350 + -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3.0 + log_k -228.6072 +# deltafH -0 kcal/mol + #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 + -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 +# Range 0-350 + -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol +# deltafH 24.65 kcal/mol + #analytic -0.30329e2 0.71187e-1 -0.73140e5 + -analytic 6e-2 3.60e-2 -7.17e4 +# Range 0-350 + -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol +# deltafH -28.91 kcal/mol + -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 +# Range 0-350 + -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 +# Extrapol supcrt92 +# Ref SM93 + +Cl- + 0.5 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol +# deltafH -25.6 kcal/mol + -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 +# Range 0-350 + -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +O2 + Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol +# deltafH -15.9 kcal/mol + -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 +# Range 0-350 + -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol +# deltafH -24.85 kcal/mol + -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 +# Range 0-350 + -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol +# deltafH -30.91 kcal/mol + -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 +# Range 0-350 + -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol +# deltafH 22 kcal/mol + -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 +# Range 0-350 + -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol +# deltafH -34.3 kcal/mol + -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 +# Range 0-350 + -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C + +5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9.0 + log_k 8.3842 + -delta_H -81.0336 kJ/mol +# deltafH -57 kcal/mol + -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 +# Range 0-350 + -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C + +Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol +# deltafH 17.132 kcal/mol + -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 +# Range 0-350 + -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol +# deltafH -126.1 kcal/mol + -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 +# Range 0-350 + -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9.0 + log_k 8.4899 + -delta_H -97.209 kJ/mol +# deltafH -11.85 kcal/mol + -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 +# Range 0-350 + -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H2O = H2 + 0.5 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol +# deltafH -1 kcal/mol + -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 +# Range 0-350 + -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol +# deltafH -185.38 kcal/mol + -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 +# Range 0-350 + -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol +# deltafH -34.895 kcal/mol + -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 +# Range 0-350 + -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76mac match + +2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol +# deltafH -156 kcal/mol + -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 +# Range 0-350 + -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3.0 + log_k 116.4609 + -delta_H -687.08 kJ/mol +# deltafH -2.495 kcal/mol + -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 +# Range 0-350 + -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 +# Extrapol supcrt92 +# Ref SHS89 + +1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol +# deltafH -25 kcal/mol + -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 +# Range 0-350 + -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3.0 + log_k 62.1001 + -delta_H -387.045 kJ/mol +# deltafH -49.429 kcal/mol + -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 +# Range 0-350 + -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5.0 + log_k -25.2076 +# deltafH -0 kcal/mol + -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 +# Range 0-350 + -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O + -llnl_gamma 4.0 + log_k 41.8289 +# deltafH -0 kcal/mol + -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 +# Range 0-350 + -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4.0 + log_k 70.7489 +# deltafH -0 kcal/mol + -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 +# Range 0-350 + -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 +# Extrapol supcrt92 +# Ref SH88 + +O2 + H+ + 3 HS- = S3-2 + 2 H2O + -llnl_gamma 4.0 + log_k 79.3915 +# deltafH -0 kcal/mol + -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 + -mass_balance S(-2)3 +# Range 0-350 + -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 +# Extrapol supcrt92 +# Ref SH88 + +3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O + -llnl_gamma 4.0 + log_k -6.2316 +# deltafH -0 kcal/mol + -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 +# Range 0-350 + -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 +# Extrapol supcrt92 +# Ref SSW+97 + +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O + -llnl_gamma 4.0 + log_k 125.2958 +# deltafH -0 kcal/mol + -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 + -mass_balance S(-2)4 +# Range 0-350 + -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 +# Extrapol supcrt92 +# Ref SH88 + +4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O + -llnl_gamma 4.0 + log_k -38.3859 +# deltafH -0 kcal/mol + -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 +# Range 0-350 + -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 +# Extrapol supcrt92 +# Ref SSW+97 + +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O + -llnl_gamma 4.0 + log_k 170.9802 +# deltafH -0 kcal/mol + -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 + -mass_balance S(-2)5 +# Range 0-350 + -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 +# Extrapol supcrt92 +# Ref SH88 + +5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O + -llnl_gamma 4.0 + log_k -99.4206 +# deltafH -0 kcal/mol + -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 +# Range 0-350 + -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 +# Extrapol supcrt92 +# Ref SSW+97 + +H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O + -llnl_gamma 3.5 + log_k 3.0070 +# deltafH -0 kcal/mol + -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 +# Range 0-350 + -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol +# deltafH -151.9 kcal/mol + -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 +# Range 0-350 + -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol +# deltafH -120.5 kcal/mol + -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 +# Range 0-350 + -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol +# deltafH -489.1 kJ/mol + -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 +# Range 0-350 + -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol +# deltafH -591.2 kJ/mol + -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 +# Range 0-350 + -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol +# deltafH -1025.13 kJ/mol + -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 +# Range 0-350 + -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +#--------------------------- +# 156 other aqueous species +#--------------------------- + +2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol +# deltafH -372.08 kcal/mol + -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 +# Range 0-350 + -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 +# Extrapol supcrt92 +# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C + +4 H2O + Al+3 = Al(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol +# deltafH -222.079 kcal/mol + -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 +# Range 0-350 + -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +H2O + Al+3 = Al(OH)+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol +# deltafH -185.096 kcal/mol + -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 +# Range 0-350 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol +# deltafH -184.6 kcal/mol + -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 +# Range 0-350 + -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 +# Extrapol supcrt92 +# Ref SH88 + +HCO3- + H+ = CO2 + H2O + -CO2_llnl_gamma + log_k 6.3447 + -delta_H -9.7027 kJ/mol +# deltafH -98.9 kcal/mol + -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 +# Range 0-350 + -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol +# deltafH -161.385 kcal/mol + -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 +# Range 0-350 + -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -56.0505 + -delta_H 344.151 kJ/mol +# deltafH 36 kcal/mol + -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 +# Range 0-350 + -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HCO3- + H+ = HCOOH + 0.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -39.0524 + -analytic -16.6 0.041 -10000 0 0 -1.205e-5 +# Range 0-350 + -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 +# Extrapol supcrt92 +# Ref Sho95 + +HCOOH = HCOO- + H+ + -llnl_gamma 3.5 # EQ3/6 data0.sup + log_k -3.752994 + -analytic -6.456 0.01694 0 0 0 -2.71e-5 +# Range 0-350 + -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 +# Extrapol supcrt92 +# Ref Sho95 + +2 HCO3- + 2 H+ = CH3COOH + 2 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -141.99219 + -analytic -6.037 0.0104 -42362 0 0 3.604e-5 +# Range 0-350 + -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 +# Extrapol supcrt92 +# Ref Sho95 + +CH3COOH = CH3COO- + H+ + -llnl_gamma 4.5 + log_k -4.7572 +# deltafH -0 kcal/mol + -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 +# Range 0-350 + -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 +# Extrapol supcrt92 +# Ref Sho95 + +2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k 6.631821 + -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 +# Range 0-350 + -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 +# Extrapol supcrt92 +# Ref SM93 + +3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 + -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat + log_k -363.088 + -analytic -8.04e2 1.877 0 0 0 -1.33e-3 +# Range 0-350 + -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 +# Extrapol supcrt92 +# Ref SH90 + +H+ + HCO3- + H2O = CH3OH + 1.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -117.9046 + -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 +# Range 0-350 + -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 +# Extrapol supcrt92 +# Ref SH90 + +H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -224.1415 + -analytic -423.8 0.989 -10003 0 0 -6.93e-4 +# Range 0-350 + -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CH2O + O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -86.57248 + -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 +# Range 0-350 + -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 +# Extrapol supcrt92 +# Ref SS93 + +2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol +# deltafH -362.65 kcal/mol + -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 +# Range 0-350 + -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Ca+2 + CH3COOH = CaCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol +# deltafH -245.62 kcal/mol + -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 +# Range 0-350 + -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol +# deltafH -287.39 kcal/mol + -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 +# Range 0-350 + -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol +# deltafH -169.25 kcal/mol + -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 +# Range 0-350 + -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 +# Extrapol supcrt92 +# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C + +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol +# deltafH -211.06 kcal/mol + -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 +# Range 0-350 + -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3.0 + log_k 2.1111 + -delta_H 5.4392 kJ/mol +# deltafH -345.9 kcal/mol + -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 +# Range 0-350 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol +# deltafH -251.46 kcal/mol + -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 +# Range 0-350 + -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol +# deltafH -373.73 kcal/mol + -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 +# Range 0-350 + -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + CH3COOH = CoCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol +# deltafH -132.08 kcal/mol + -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 +# Range 0-350 + -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + Cl- = CoCl+ + -llnl_gamma 4.0 + log_k 0.1547 + -delta_H 1.71962 kJ/mol +# deltafH -53.422 kcal/mol + -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 +# Range 0-350 + -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 74nau/ryz match + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4.0 + log_k 14.5192 + -delta_H -13.8783 kJ/mol +# deltafH -356.2 kcal/mol + -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 +# Range 0-350 + -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol +# deltafH -222.69 kcal/mol + -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 +# Range 0-350 + -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol +# deltafH -219.74 kcal/mol + -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 +# Range 0-350 + -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol +# deltafH -345.32 kcal/mol + -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 +# Range 0-350 + -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 +# Extrapol supcrt92 +# Ref SK93 + +Cu+ + CH3COOH = CuCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol +# deltafH -99.97 kcal/mol + -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 +# Range 0-350 + -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Cu+2 + CH3COOH = CuCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol +# deltafH -103.12 kcal/mol + -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 +# Range 0-350 + -Vm 4.9722 4.362 4.029 -2.9592 0.56810 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol +# deltafH -383.67 kcal/mol + -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 +# Range 0-350 + -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol +# deltafH -504.32 kcal/mol + -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 +# Range 0-350 + -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Eu+3 + CH3COOH = EuCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol +# deltafH -264.28 kcal/mol + -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 +# Range 0-350 + -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol +# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 + -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 +# Range 0-350 + -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4.0 + log_k 0.3819 + -delta_H 8.50607 kJ/mol +# deltafH -164 kcal/mol + -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 +# Range 0-350 + -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol +# deltafH -181.3 kcal/mol + -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 +# Range 0-350 + -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol +# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 + -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 +# Range 0-350 + -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol +# deltafH -261.8 kcal/mol + -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 +# Range 0-350 + -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4.0 + log_k 2.0253 + -delta_H -3.76978 kJ/mol +# deltafH -246.8 kcal/mol + -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 +# Range 0-350 + -Vm 13.946 26.2721 -4.579 -3.865 0.9527 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol +# deltafH -306.8 kcal/mol + -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 +# Range 0-350 + -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4.0 + log_k 2.8470 + -delta_H -19.9493 kJ/mol +# deltafH -290.6 kcal/mol + -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 +# Range 0-350 + -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol +# deltafH -457.6 kcal/mol + -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 +# Range 0-350 + -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol +# deltafH -307.5 kcal/mol + -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 +# Range 0-350 + -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol +# deltafH -201.8 kcal/mol + -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 +# Range 0-350 + -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol +# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 + -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 +# Range 0-350 + -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol +# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 + -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 +# Range 0-350 + -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol +# deltafH -228.2 kcal/mol + -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 +# Range 0-350 + -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol +# deltafH -194.373 kcal/mol + -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 +# Range 0-350 + -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 62.3416 kJ/mol +# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 + -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 +# Range 0-350 + -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 +# Extrapol supcrt92 +# Ref HSS95 + +2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol +# deltafH -259.1 kcal/mol + -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 +# Range 0-350 + -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + CH3COOH = FeCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol +# deltafH -139.06 kcal/mol + -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 +# Range 0-350 + -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol +# deltafH -61.26 kcal/mol + -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 +# Range 0-350 + -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 +# Extrapol supcrt92 +# Ref SSH97 + +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol +# deltafH -180.018 kJ/mol + -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 +# Range 0-350 + -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 +# Extrapol supcrt92, 64cri/cob +# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C + +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol +# deltafH -100.37 kcal/mol + -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 +# Range 0-350 + -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 +# Extrapol supcrt92 +# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4.0 + log_k -9.5 + -analytic 1.706e-1 0 -2.883e3 +# Range 0-350 + -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 +# Extrapol supcrt92 +# Ref SSW+97, Marion+03,08 match + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 +# deltafH -0 kcal/mol + -analytic 5.300 0 -2.272e3 +# Range 0-350 + -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 +# Extrapol supcrt92 +# Ref SSW+97, Marion+08 match + +2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol +# deltafH -401.74 kcal/mol + -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 +# Range 0-350 + -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol +# deltafH -521.58 kcal/mol + -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 +# Range 0-350 + -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Gd+3 + CH3COOH = GdCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol +# deltafH -283.1 kcal/mol + -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 +# Range 0-350 + -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol +# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 + -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 +# Range 0-350 + -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 +# Extrapol supcrt92 +# Ref HSS95 + +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol +# deltafH -200.6 kcal/mol + -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 +# Range 0-350 + -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol +# deltafH -239 kcal/mol + -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 +# Range 0-350 + -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol +# deltafH -280.2 kcal/mol + -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 +# Range 0-350 + -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol +# deltafH -324.3 kcal/mol + -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 +# Range 0-350 + -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol +# deltafH -476.6 kcal/mol + -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 +# Range 0-350 + -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol +# deltafH -326.7 kcal/mol + -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 +# Range 0-350 + -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol +# deltafH -219.8 kcal/mol + -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 +# Range 0-350 + -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol +# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 + -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 +# Range 0-350 + -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol +# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 + -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 +# Range 0-350 + -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol +# deltafH -247.2 kcal/mol + -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 +# Range 0-350 + -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol +# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 + -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 +# Range 0-350 + -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol +# deltafH -376.8 kcal/mol + -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 + #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 +# Range 0-350 + -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 +# Extrapol supcrt92 +# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4.0 + log_k 12.0709 + -delta_H 19.7192 kJ/mol +# deltafH -544.6 kcal/mol + -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 +# Range 0-350 + -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H -4.20492 kJ/mol +# deltafH -309.82 kcal/mol + -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 +# Range 0-350 + -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 +# Extrapol supcrt92 +# Ref SH88 + +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4.0 + log_k 14.4165 + -delta_H 21.8112 kJ/mol +# deltafH -544.1 kcal/mol + -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 +# Range 0-350 + -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3.0 + log_k 9.3751 + -delta_H 3.74468 kJ/mol +# deltafH -307.92 kcal/mol + -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 +# Range 0-350 + -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 +# Extrapol supcrt92 +# Ref SHS89 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3.0 + log_k 15.9263 + -delta_H 29.7226 kJ/mol +# deltafH -2268.6 kJ/mol + -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 +# Range 0-350 + -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 + +3 H2O + Al+3 = Al(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol +# deltafH -230.73 kcal/mol + -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 +# Range 0-350 + -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel + +H+ + CN- = HCN + -llnl_gamma 3.0 + log_k 9.2359 + -delta_H -43.5136 kJ/mol +# deltafH 25.6 kcal/mol + -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 +# Range 0-350 + -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 +# Extrapol supcrt92 +# Ref SM93 + +H+ + Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 +# deltafH -0 kcal/mol + -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 +# Range 0-350 + -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 +# Extrapol supcrt92, ? +# Ref MS97, 87rua/sew match + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4.0 + log_k 6.4944 + -delta_H 2.9288 kJ/mol +# deltafH -209.9 kcal/mol + -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 +# Range 0-350 + -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +NO2- + H+ = HNO2 + -llnl_gamma 3.0 + log_k 3.2206 + -delta_H -14.782 kJ/mol +# deltafH -119.382 kJ/mol + -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 +# Range 0-350 + -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 match + +NO3- + H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol +# deltafH -45.41 kcal/mol + -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 +# Range 0-350 + -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 +# Extrapol supcrt92 +# Ref SSW+97, SHS89 + +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4.0 + log_k 5.4498 + -delta_H 23.3326 kJ/mol +# deltafH -2274.99 kJ/mol + -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 +# Range 0-350 + -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C + +SO3-2 + H+ = HSO3- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H 9.33032 kJ/mol +# deltafH -149.67 kcal/mol + -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 +# Range 0-350 + -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 +# Extrapol supcrt92 +# Ref SH88 + +SO4-2 + H+ = HSO4- + -llnl_gamma 4.0 + log_k 1.9791 + -delta_H 20.5016 kJ/mol +# deltafH -212.5 kcal/mol + -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 +# Range 0-350 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol +# deltafH -271.88 kcal/mol + -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 +# Range 0-350 + -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol +# deltafH -292.9 kcal/mol + -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + CH3COOH = KCH3COO + H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol +# deltafH -175.22 kcal/mol + -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol +# deltafH -96.81 kcal/mol + -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 +# Range 0-350 + -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3.0 + log_k 0.8136 + -delta_H 29.8319 kJ/mol +# deltafH -270.54 kcal/mol + -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 +# Range 0-350 + -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ = KSO4- + -llnl_gamma 4.0 + log_k 0.8796 + -delta_H 2.88696 kJ/mol +# deltafH -276.98 kcal/mol + -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 +# Range 0-350 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol +# deltafH -304.67 kcal/mol + -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 +# Range 0-350 + -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + CH3COOH = LiCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol +# deltafH -184.24 kcal/mol + -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 +# Range 0-350 + -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol +# deltafH -105.68 kcal/mol + -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 +# Range 0-350 + -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol +# deltafH -349.26 kcal/mol + -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 +# Range 0-350 + -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + CH3COOH = MgCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol +# deltafH -229.48 kcal/mol + -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 +# Range 0-350 + -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol +# deltafH -151.44 kcal/mol + -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 +# Range 0-350 + -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3.0 + log_k 2.4117 + -delta_H 19.6051 kJ/mol +# deltafH -1355.96 kJ/mol + -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 +# Range 0-350 + -Vm 2.4 -0.97 6.1 -2.74 # APP14 +# Extrapol supcrt92, 69hel +# Ref MS97, 82mar/smi match + +2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol +# deltafH -287.67 kcal/mol + -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 +# Range 0-350 + -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol +# deltafH -408.28 kcal/mol + -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 +# Range 0-350 + -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + CH3COOH = MnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol +# deltafH -169.56 kcal/mol + -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 +# Range 0-350 + -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4.0 + log_k 0.3013 + -delta_H 18.3134 kJ/mol +# deltafH -88.28 kcal/mol + -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 +# Range 0-350 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol +# deltafH -129.4 kcal/mol + -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 +# Range 0-350 + -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3.0 + log_k 2.3529 + -delta_H 14.1168 kJ/mol +# deltafH -266.75 kcal/mol + -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 +# Range 0-350 + -Vm -1.31 -1.83 62.3 -2.7 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol +# deltafH -265.2 kcal/mol + -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 +# Range 0-350 + -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 +# Extrapol supcrt92 +# Ref SK93 + +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.2410 + -delta_H -51.9234 kJ/mol +# deltafH -31.85 kcal/mol + -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 +# Range 0-350 + -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k 4.6964 + -delta_H -48.911 kJ/mol +# deltafH -147.23 kcal/mol + -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 +# Range 0-350 + -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol +# deltafH -292.4 kcal/mol + -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 +# Range 0-350 + -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + CH3COOH = NaCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol +# deltafH -173.54 kcal/mol + -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 +# Range 0-350 + -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol +# deltafH -96.12 kcal/mol + -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 +# Range 0-350 + -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol +# deltafH -332.74 kcal/mol + -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 +# Range 0-350 + -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + H2O = NaOH + H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol +# deltafH -112.927 kcal/mol + -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 +# Range 0-350 + -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol +# deltafH -251.28 kcal/mol + -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 +# Range 0-350 + -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol +# deltafH -374.03 kcal/mol + -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 +# Range 0-350 + -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + CH3COOH = NiCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol +# deltafH -131.45 kcal/mol + -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 +# Range 0-350 + -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol +# deltafH -51.4 kcal/mol + -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 +# Range 0-350 + -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 +# Extrapol supcrt92 +# Ref SSH97 + +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol +# deltafH -54.977 kcal/mol + -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 +# Range 0-350 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol +# deltafH -2271.1 kJ/mol + -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 +# Range 0-350 + -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol +# deltafH -305.3 kcal/mol + -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 +# Range 0-350 + -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4.0 + log_k 9.5934 +# deltafH -0 kcal/mol + -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 +# Range 0-350 + -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3.0 + log_k 9.0656 + -delta_H 26.7316 kJ/mol +# deltafH -77.194 kcal/mol + -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 +# Range 0-350 + -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 +# Extrapol supcrt92 +# Ref SHS89 + +2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol +# deltafH -389.32 kcal/mol + -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 +# Range 0-350 + -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol +# deltafH -511.84 kcal/mol + -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 +# Range 0-350 + -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sc+3 + CH3COOH = ScCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol +# deltafH -268.1 kcal/mol + -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 +# Range 0-350 + -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol +# deltafH -403.5 kcal/mol + -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 +# Range 0-350 + -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol +# deltafH -523.91 kcal/mol + -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 +# Range 0-350 + -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + CH3COOH = SmCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol +# deltafH -284.55 kcal/mol + -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 +# Range 0-350 + -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol +# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 + -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 +# Range 0-350 + -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol +# deltafH -201.7 kcal/mol + -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 +# Range 0-350 + -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol +# deltafH -240.3 kcal/mol + -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 +# Range 0-350 + -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol +# deltafH -281.7 kcal/mol + -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 +# Range 0-350 + -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol +# deltafH -326.2 kcal/mol + -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 +# Range 0-350 + -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol +# deltafH -477.8 kcal/mol + -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 +# Range 0-350 + -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol +# deltafH -327.9 kcal/mol + -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 +# Range 0-350 + -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol +# deltafH -221.6 kcal/mol + -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 +# Range 0-350 + -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol +# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 + -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 +# Range 0-350 + -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol +# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 + -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 +# Range 0-350 + -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol +# deltafH -247.7 kcal/mol + -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 +# Range 0-350 + -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol +# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 + -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 +# Range 0-350 + -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 20.0832 kJ/mol +# deltafH -377.8 kcal/mol + -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 +# Range 0-350 + -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 +# Extrapol supcrt92 +# Ref HSS95 + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol +# deltafH -1261.66 kJ/mol + -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 +# Range 0-350 + -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol +# deltafH -271.5 kcal/mol + -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 +# Range 0-350 + -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol +# deltafH -378.9 kcal/mol + -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 +# Range 0-350 + -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + CH3COOH = ZnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol +# deltafH -155.12 kcal/mol + -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 +# Range 0-350 + -Vm 4.8484 4.06 4.1473 -2.9468 0.41 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k 0.1986 + -delta_H 43.317 kJ/mol +# deltafH -66.24 kcal/mol + -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 +# Range 0-350 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3.0 + log_k 0.2507 + -delta_H 31.1541 kJ/mol +# deltafH -109.08 kcal/mol + -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 +# Range 0-350 + -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol +# deltafH -151.06 kcal/mol + -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 +# Range 0-350 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4.0 + log_k 0.8605 + -delta_H 4.98733 kJ/mol +# deltafH -195.2 kcal/mol + -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 +# Range 0-300 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97? + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4.0 + log_k -8.96 +# deltafH -0 kcal/mol + -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 +# Range 25-300 + -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 +# Extrapol supcrt92, ? +# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3.0 + log_k 2.3062 + -delta_H 15.277 kJ/mol +# deltafH -1047.71 kJ/mol + -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 +# Range 0-200 + -Vm 2.51 0 18.8 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +HS- + H+ = H2S + -llnl_gamma 3.0 + log_k 6.97791 # SS97 + -analytic -782.43945 -0.361261 20565.7315 328.67496 0 1.6722e-4 # SS97 + -Vm 7.81 2.96 -0.46 # phreeqc.dat + +2 H2O + Al+3 = Al(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -10.5945 # llnl.dat + -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 # llnl.dat + -Vm 2.1705 -2.4811 6.7241 -2.6763 0.95700 0 0 0 0 0 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Al+3 + SiO2 + 2 H2O = AlH3SiO4+2 + H+ + -llnl_gamma 4.5 + log_k -2.38 # P+96 + -analytic 5.241793953846094 0.005624769230769303 -2772.442855034987 0 0 0 # P+96 + -Vm 0.16 -7.23 8.61 -2.4800 0.88000 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +SO4-2 + Al+3 = AlSO4+ + -llnl_gamma 4.0 + log_k 3.17527 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6034.286233487146 -2.009118445366823 225586.09598339273 2388.3098402377414 -8.473342720127227e6 0.000736431615071334 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1.833 -3.3057 7.0494 -2.6423 2.4143 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +4 H2O + Na+ + Al+3 = NaAl(OH)4 + 4 H+ + -llnl_gamma 3.0 + log_k -22.9 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -319.6003434647659 -0.1452549158200939 2048.487394301387 134.79387929123214 -579779.0987586592 0.00006885771169878286 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 9.1267 14.3411 0.1121 -3.3719 0 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + CO3-2 = MgCO3 + -llnl_gamma 3.0 + log_k 3.01 # SBS14 + -analytic 5.5093 -0.00017143 -734.208 0 0 0 # SBS14 + -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 # SSH97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + HCO3- = MgHCO3+ + -llnl_gamma 4.0 + log_k 1.10 # SBS14 + -analytic -8.8935 0.01694 1474.786 0 0 0 # SBS14 + -Vm 3.271 0.206 5.669 -2.7880 0.59900 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + CO3-2 = NaCO3- + -llnl_gamma 4.0 + log_k 1.01 # SBS13 + -analytic 4.1659 0 -941.150 0 0 0 # SBS13 + -Vm 7.642732 2.993503 2.328077 -2.902751 1.507948 # DEW17 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k -0.18 # SBS13 + -analytic 1.8528 0 -606.240 0 0 0 # SBS13 + -Vm 0.431 # APP14 + +HCO3- + Ca+2 = CaHCO3+ + -llnl_gamma 4.0 + log_k 1.0467 # llnl.dat + -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 # llnl.dat + -Vm 3.706 1.267 5.252 -2.8310 0.30800 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + SO4-2 = NaSO4- + -llnl_gamma 4.0 + log_k 0.702779 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08 + -analytic -1515.4130255698833 -0.5496881710640973 53009.74446438346 607.5403646933713 -1.7958467164664706e6 0.00021478523226344507 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # APP14 + +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.6502 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -311.3248470052558 -0.1252808696431922 9665.364708433648 127.49811415837463 -849396.8730633351 0.00005263379396466626 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -3.7118 -16.8408 12.3595 -2.0827 0.7191 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -12.0185 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -741.3725966104283 -0.26505708328056 26205.378230673232 296.5340355414264 -1.972081032472368e6 0.00010032479998977653 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.7401 -1.0905 6.1776 -2.7338 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -21.6225 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1533.5014901840032 0.45075510400897445 -69859.23735739749 -593.4694075764281 2.3641904800567343e6 -0.00014964010950998835 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.3837 -1.9602 6.5182 -2.6979 1.4662 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +2 H2O + Fe+2 = Fe(OH)2 + 2 H+ + -llnl_gamma 3.0 + log_k -20.4049 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -325.1339790725869 -0.1345716716871417 5315.653600095374 132.16984714439332 -459607.68923879805 0.000057906348553908315 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -0.5029 -9.0053 9.2791 -2.4066 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +3 H2O + Fe+2 = Fe(OH)3- + 3 H+ + -llnl_gamma 4.0 + log_k -29.208 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1906.044327275795 0.5662477247894362 -88119.68431429783 -741.1535184277503 3.7592690582787376e6 -0.0001898657106678743 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 0.6272 -6.244 8.1905 -2.5208 1.8564 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO- = HClO + -llnl_gamma 3.0 + log_k 7.55236 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2041.6086043936152 -0.6683042462929405 80422.12116400951 805.7772200117705 -3.2667035060825506e6 0.00024280864184851264 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 5.5927 5.8751 3.4387 -3.0218 -0.1734 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO2- = HClO2 + -llnl_gamma 3.0 + log_k 1.98189 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2249.8186120868168 -0.7355468012526403 86690.01133768198 887.6588357902062 -3.5397309172713878e6 0.00026672471518723433 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 7.6706 10.9455 1.4527 -3.2314 -0.3415 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + S2O3-- = HS2O3- + -llnl_gamma 4.0 + log_k 1.68836 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1611.0948316547294 -0.5495686401519247 59194.43018784251 640.1240524484979 -2.166923306383505e6 0.00020844502892650532 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 6.1964 7.351 2.8549 -3.0828 1.1676 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +K+ + H2O = KOH + H+ + -llnl_gamma 3.0 + log_k -14.4386 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -477.55011247018905 -0.1442523288404146 18222.588641689916 183.69951482387626 -1.2139398662316576e6 0.0000461802984447927 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 3.7938 1.4839 5.1619 -2.8402 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + + + +#--------------------------- +# 66 other aqueous species +#--------------------------- +H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ + -llnl_gamma 4.0 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + + HCO3- + Ba+2 = BaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol + -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 +# -Range: 0-300 + + Cl- + Ba+2 = BaCl+ + -llnl_gamma 4.0 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol + -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 +# -Range: 0-300 + + F- + Ba+2 = BaF+ + -llnl_gamma 4.0 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol + -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 +# -Range: 0-300 + + NO3- + Ba+2 = BaNO3+ + -llnl_gamma 4.0 + log_k +0.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol + + H2O + Ba+2 = BaOH+ + H+ + -llnl_gamma 4.0 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol + + +Ce+3 + 0.5 H2O = Ce+2 + H+ +0.25 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol + +H+ + Ce+3 + 0.25 O2 = Ce+4 +0.5 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to ca + +2.0 HCO3- + Ce+3 = Ce(CO3)2- +2.0 H+ + -llnl_gamma 4.0 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(HPO4)2- + -llnl_gamma 4.0 + log_k +8.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Ce+4 = Ce(OH)2+2 +2.0 H+ + -llnl_gamma 4.5 + log_k +2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(PO4)2-3 +2.0 H+ + -llnl_gamma 4.0 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + 2.0 Ce+4 = Ce2(OH)2+6 +2.0 H+ + -llnl_gamma 6.0 + log_k +3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol + +5.0 H2O + 3.0 Ce+3 = Ce3(OH)5+4 +5.0 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol + +HCO3- + Ce+3 = CeCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol + -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 +# -Range: 0-300 + +Cl- + Ce+3 = CeCl+2 + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol + -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 +# -Range: 0-300 + +2.0 Cl- + Ce+3 = CeCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol + -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 +# -Range: 0-300 + +3.0 Cl- + Ce+3 = CeCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol + -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 +# -Range: 0-300 + +4.0 Cl- + Ce+3 = CeCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol + -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 +# -Range: 0-300 + +ClO4- + Ce+3 = CeClO4+2 + -llnl_gamma 4.5 + log_k +1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol + -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 +# -Range: 0-300 + +F- + Ce+3 = CeF+2 + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol + -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 +# -Range: 0-300 + +2.0 F- + Ce+3 = CeF2+ + -llnl_gamma 4.0 + log_k +7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol + -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 +# -Range: 0-300 + +3.0 F- + Ce+3 = CeF3 + -llnl_gamma 3.0 + log_k +9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol + -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 +# -Range: 0-300 + +4.0 F- + Ce+3 = CeF4- + -llnl_gamma 4.0 + log_k +11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol + -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 +# -Range: 0-300 + +HPO4-2 + H+ + Ce+3 = CeH2PO4+2 + -llnl_gamma 4.5 + log_k +9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol + -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 +# -Range: 0-300 + +HCO3- + Ce+3 = CeHCO3+2 + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol + -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 +# -Range: 0-300 + +HPO4-2 + Ce+3 = CeHPO4+ + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +NO3- + Ce+3 = CeNO3+2 + -llnl_gamma 4.5 + log_k +1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 +# -Range: 0-300 + +H2O + Ce+3 = CeO+ +2.0 H+ + -llnl_gamma 4.0 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2- +4.0 H+ + -llnl_gamma 4.0 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol + -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2H +3.0 H+ + -llnl_gamma 3.0 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 +# -Range: 0-300 + +H2O + Ce+3 = CeOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 +# -Range: 0-300 + +H2O + Ce+4 = CeOH+3 + H+ + -llnl_gamma 5.0 + log_k +3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol + +HPO4-2 + Ce+3 = CePO4 + H+ + -llnl_gamma 3.0 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol + +SO4-2 + Ce+3 = CeSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol + -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 +# -Range: 0-300 + +2.0 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol + +2.0 HCO3- + Pb+2 = Pb(CO3)2-2 +2.0 H+ + -llnl_gamma 4.0 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0 ClO3- + Pb+2 = Pb(ClO3)2 + -llnl_gamma 3.0 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Pb+2 = Pb(OH)2 +2.0 H+ + -llnl_gamma 3.0 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0 H2O + Pb+2 = Pb(OH)3- +3.0 H+ + -llnl_gamma 4.0 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0 Pb+2 + H2O = Pb2OH+3 + H+ + -llnl_gamma 5.0 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0 H2O + 3.0 Pb+2 = Pb3(OH)4+2 +4.0 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +4.0 Pb+2 + 4.0 H2O = Pb4(OH)4+4 +4.0 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +8.0 H2O + 6.0 Pb+2 = Pb6(OH)8+4 +8.0 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol + + + Pb+2 + HCO3- = PbCO3 + H+ + -llnl_gamma 3.0 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + Cl- = PbCl+ + -llnl_gamma 4.0 + log_k +1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol + -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 +# -Range: 0-300 + +2.0 Cl- + Pb+2 = PbCl2 + -llnl_gamma 3.0 + log_k +2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol + -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 +# -Range: 0-300 + +3.0 Cl- + Pb+2 = PbCl3- + -llnl_gamma 4.0 + log_k +1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol + -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 +# -Range: 0-300 + +4.0 Cl- + Pb+2 = PbCl4-2 + -llnl_gamma 4.0 + log_k +1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol + -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 +# -Range: 0-300 + + Pb+2 + ClO3- = PbClO3+ + -llnl_gamma 4.0 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + F- = PbF+ + -llnl_gamma 4.0 + log_k +0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol + +2.0 F- + Pb+2 = PbF2 + -llnl_gamma 3.0 + log_k +1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 + H+ = PbH2PO4+ + -llnl_gamma 4.0 + log_k +1.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 = PbHPO4 + -llnl_gamma 3.0 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + NO3- = PbNO3+ + -llnl_gamma 4.0 + log_k +1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + H2O = PbOH+ + H+ + -llnl_gamma 4.0 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Pb+2 = PbP2O7-2 + H2O + -llnl_gamma 4.0 + log_k +7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HCO3- = SrCO3 +1.0 H+ + -llnl_gamma 3.0 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol + -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 Cl- = SrCl+ + -llnl_gamma 4.0 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol + -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 F- = SrF+ + -llnl_gamma 4.0 + log_k +0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol + -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 HPO4-2 + 1.0 H+ = SrH2PO4+ + -llnl_gamma 4.0 + log_k +0.7300 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HPO4-2 = SrHPO4 + -llnl_gamma 3.0 + log_k +2.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 NO3- = SrNO3+ + -llnl_gamma 4.0 + log_k +0.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 H2O = SrOH+ +1.0 H+ + -llnl_gamma 4.0 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + 1.0 Sr+2 = SrP2O7-2 +1.0 H2O + -llnl_gamma 4.0 + log_k +1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 SO4-2 = SrSO4 + -llnl_gamma 3.0 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol + + + +PHASES + +#------------ +# 375 solids +#------------ + +[(6)(CB)(CB)S] + S + O2 = SO2 + log_k 63.04 + -analytic 137.16 -0.320465 0 0 0 0.000241 +# Range 0-350 + -Vm 16.5 +# Extrapol supcrt92 +# Ref R01, calculations and fit by N17 + +[(aro)-O-(aro)] + O = 0.5 O2 + log_k -20.610681 + -delta_H 30.240 kcal/mol + -analytic -46.6 0.111 0 0 0 -7.99e-5 +# Range 0-350 + -Vm -2.4 +# Extrapol supcrt92 +# Ref RH98 + +Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol +# deltafH -1143.31 kcal/mol + -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 +# Range 0-300 + -Vm 129.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol +# deltafH -926.497 kcal/mol + -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 +# Range 0-350 + -Vm 92.81 +# Extrapol supcrt92 +# Ref HDN+78 + +Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 +# Range 0-300 + -Vm 9.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol +# deltafH -3441.04 kJ/mol + -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 +# Range 0-300 + -Vm 126.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol +# deltafH -51 kcal/mol + -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 +# Range 0-350 + -Vm 21.46 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol +# deltafH -937.05 kcal/mol + -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol +# deltafH -1447 kcal/mol + -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 +# Range 0-300 + -Vm 269.54 # Marion+09 +# Extrapol Cp integration +# Ref 73bar/kna + +Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol +# deltafH -1235.6 kcal/mol + -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 +# Range 0-350 + -Vm 205.40 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol +# deltafH -2145.67 kcal/mol + -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 +# Range 0-300 + -Vm 205.4 +# Extrapol Cp integration +# Ref 78wol + +Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol +# deltafH -615.866 kcal/mol + -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 +# Range 0-350 + -Vm 51.53 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C + +Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol +# deltafH -1380.35 kcal/mol + -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 +# Range 0-350 + -Vm 131.85 +# Extrapol supcrt92 +# Ref HDN+78 + +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol +# deltafH -342.76 kcal/mol + -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 +# Range 0-350 + -Vm 45.94 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol +# deltafH -1232.19 kcal/mol + -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 +# Range 0-350 + -Vm 154.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol +# deltafH -1007.55 kcal/mol + -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 +# Range 0-350 + -Vm 100.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol +# deltafH -2888.75 kcal/mol + -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 +# Range 0-350 + -Vm 264.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol +# deltafH -17070.9 kcal/mol + -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 +# Range 0-350 + -Vm 1749.13 +# Extrapol supcrt92 +# Ref HDN+78 + +Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol +# deltafH -288.531 kcal/mol + -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 +# Range 0-325 + -Vm 34.15 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol +# deltafH -1437.78 kJ/mol + -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 +# Range 0-300 + -Vm 65.50 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol +# deltafH -698.043 kcal/mol + -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 +# Range 0-350 + -Vm 96.9 # 97.85 Webmineral.com +# Extrapol supcrt92 +# Ref HDN+78 + +Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol +# deltafH -1654.43 kJ/mol + -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 +# Range 0-200 + -Vm 56.80 # Webmineral.com +# Extrapol Constant H approx +# Ref 87woo/gar + +Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol +# deltafH -390.1 kcal/mol + -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 +# Range 0-350 + -Vm 91.01 +# Extrapol supcrt92 +# Ref HDN+78 + +B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol +# deltafH 0 kJ/mol + -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 +# Range 0-300 + -Vm 4.386 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol +# deltafH -1273.5 kJ/mol + -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 +# Range 0-300 + -Vm 28.30 # gfw/density +# Extrapol Cp integration +# Ref CWM89 + +Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol +# deltafH -1576.89 kJ/mol + -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 +# Range 0-300 + -Vm 52.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.7240 + -delta_H -114.841 kJ/mol +# deltafH -1099.33 kcal/mol + -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 +# Range 0-200 + -Vm 256.19 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Beidellite-Ca + Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol +# deltafH -1370.66 kcal/mol + -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 +# Range 0-300 + -Vm 133.081 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C + +Beidellite-Fe + Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol +# deltafH -1351.1 kcal/mol + -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 +# Range 0-300 + -Vm 134.293 +# Extrapol supcrt92 +# Ref Catalano13 + +Beidellite-K + K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol +# deltafH -1371.9 kcal/mol + -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 +# Range 0-300 + -Vm 137.214 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C + +Beidellite-Mg + Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol +# deltafH -1366.89 kcal/mol + -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 +# Range 0-300 + -Vm 132.116 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C + +Beidellite-Na + Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol +# deltafH -1369.76 kcal/mol + -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 +# Range 0-300 + -Vm 134.522 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C + +Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol +# deltafH -1733.85 kJ/mol + -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 +# Range 0-300 + -Vm 46.19 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol +# deltafH -2980.02 kJ/mol + -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 +# Range 0-300 + -Vm 147.95 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol +# deltafH -958.971 kJ/mol + -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 +# Range 0-300 + -Vm 31.89 # Webmineral.com, density 4.95 +# Extrapol Cp integration +# Ref RHF79 + +Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol +# deltafH -238.24 kcal/mol + -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 +# Range 0-225 + -Vm 19.535 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol +# deltafH -6288.44 kJ/mol + -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 +# Range 0-300 + -Vm 222.66 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol +# deltafH -1094.8 kJ/mol + -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 +# Range 0-300 + -Vm 43.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol +# deltafH -79.922 kcal/mol + -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 +# Range 0-350 + -Vm 98.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol +# deltafH -111.9 kcal/mol + -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 +# Range 0-200 + -Vm 69.16 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol +# deltafH -2198.72 kJ/mol + -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 +# Range 0-200 + -Vm 113.60 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol +# deltafH -221.39 kcal/mol + -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 +# Range 0-350 + -Vm 24.63 +# Extrapol supcrt92 +# Ref HDN+78 + +Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol +# deltafH -57.3 kcal/mol + -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 +# Range 0-350 + -Vm 10.97 +# Extrapol supcrt92 +# Ref HDN+78 + +C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol +# deltafH 0 kcal/mol + -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 +# Range 0-350 + -Vm 5.298 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca + Ca +2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 +# Range 0-300 + -Vm 26.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol +# deltafH -783.793 kcal/mol + -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 +# Range 0-350 + -Vm 63.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol +# deltafH -857.492 kcal/mol + -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 +# Range 0-200 + -Vm 88.94 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol +# deltafH -1211 kcal/mol + -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 +# Range 0-200 + -Vm 130.28 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol +# deltafH -555.996 kcal/mol + -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 +# Range 0-300 + -Vm 53.02 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol +# deltafH -951.026 kcal/mol + -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 +# Range 0-200 + -Vm 89.35 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol +# deltafH -2002.3 kJ/mol + -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 +# Range 0-300 + -Vm 45.92 # M13 +# Extrapol Cp integration +# Ref 92gre/fug + +Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol +# deltafH -288.552 kcal/mol + -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 +# Range 0-350 + -Vm 36.934 +# Extrapol supcrt92 +# Ref HDN+78 + +Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 +# deltafH -36.589 kcal/mol + -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 +# Range 0-300 + -Vm 25.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol +# deltafH -1394.9 kcal/mol + -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 +# Range 0-300 + -Vm 157.1 +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 78wol match + +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol +# deltafH -2279.68 kJ/mol + -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 +# Range 0-200 + -Vm 108.97 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol +# deltafH -217.282 kcal/mol + -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol +# deltafH -19 kcal/mol + -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 +# Range 0-350 + -Vm 27.48 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol +# deltafH -771.4 kJ/mol + -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 +# Range 0-200 + -Vm 40.88 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref CWM89 + +Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol +# deltafH -44.453 kcal/mol + -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 +# Range 0-350 + -Vm 42.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol +# deltafH -641.317 kJ/mol + -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 +# Range 0-300 + -Vm 40.95 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol +# deltafH -1444.83 kJ/mol + -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 +# Range 0-300 + -Vm 44.01 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol +# deltafH -1043.12 kcal/mol + -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 +# Range 0-350 + -Vm 108.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol +# deltafH -2116.96 kcal/mol + -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 +# Range 0-350 + -Vm 207.11 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol +# deltafH -2113.2 kcal/mol + -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 +# Range 0-350 + -Vm 211.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol +# deltafH -4937.77 kcal/mol + -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 +# Range 0-300 + -Vm 655.93 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol +# deltafH -1643.78 kcal/mol + -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 +# Range 0-300 + -Vm 136.2 +# Extrapol supcrt92 +# Ref HDN+78, SH88 + +Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 +# Range 0-300 + -Vm 6.67 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol +# deltafH -353.011 kcal/mol + -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 +# Range 0-300 + -Vm 44.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol +# deltafH -312.722 kJ/mol + -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 +# Range 0-300 + -Vm 38.69 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol +# deltafH -923.206 kJ/mol + -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 +# Range 0-200 + -Vm 66.61 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol +# deltafH -2115.67 kJ/mol + -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 +# Range 0-200 + -Vm 123.66 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol +# deltafH -272.466 kcal/mol + -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 +# Range 0-300 + -Vm 44 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol +# deltafH -237.946 kJ/mol + -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 +# Range 0-300 + -Vm 11.64 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +CoS + CoS + H+ = Co+2 + HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol +# deltafH -20.182 kcal/mol + -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 +# Range 0-300 + -Vm 22.91 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol +# deltafH -887.964 kJ/mol + -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 +# Range 0-300 + -Vm 41.78 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol +# deltafH -2683.87 kJ/mol + -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 +# Range 0-300 + -Vm 130.30 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol +# deltafH -287.032 kcal/mol + -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 +# Range 0-200 + -Vm 56.26 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol +# deltafH -216.614 kcal/mol + -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 +# Range 0-350 + -Vm 20.641 +# Extrapol supcrt92 +# Ref HDN+78 + +Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol +# deltafH -1991.33 kJ/mol + -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 +# Range 0-200 + -Vm 46.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 92gre/fug + +Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol +# deltafH -2183.2 kcal/mol + -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 +# Range 0-350 + -Vm 233.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C + +Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol +# deltafH -2255.68 kcal/mol + -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 +# Range 0-350 + -Vm 241.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C + +Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol +# deltafH -400.5 kcal/mol + -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 +# Range 0-350 + -Vm 25.575 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag + +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol +# deltafH -12.5 kcal/mol + -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 +# Range 0-350 + -Vm 20.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 +# Range 0-300 + -Vm 7.231 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol +# deltafH -556.5 kJ/mol + -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 +# Range 0-300 + -Vm 57.38 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol +# deltafH -143 kcal/mol + -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 +# Range 0-200 + -Vm 16.95 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol +# deltafH -140.9 kcal/mol + -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 +# Range 0-300 + -Vm 35.14 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol +# deltafH -31.9 kcal/mol + -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 +# Range 0-300 + -Vm 17.33 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol +# deltafH -216.755 kcal/mol + -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 +# Range 0-350 + -Vm 25.74 +# Extrapol supcrt92 +# Ref HDN+78 + +Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol +# deltafH -215.675 kcal/mol + -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 +# Range 0-350 + -Vm 27.38 +# Extrapol supcrt92 +# Ref HDN+78 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol +# deltafH -697.413 kcal/mol + -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 +# Range 0-300 + -Vm 110.9 # HDN+78 +# Extrapol Cp integration +# Ref 78wol + +Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 +# Range 0-300 + -Vm 7.113 +# Extrapol supcrt92 +# Ref HDN+78 + + +CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol +# deltafH -219.874 kJ/mol + -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 +# Range 0-200 + -Vm 39.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol +# deltafH -307.331 kcal/mol + -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 +# Range 0-200 + -Vm 42.74 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol +# deltafH -40.83 kcal/mol + -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 +# Range 0-350 + -Vm 23.437 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol +# deltafH -1693.04 kcal/mol + -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 +# Range 0-350 + -Vm 213.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol +# deltafH -1689.51 kcal/mol + -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 +# Range 0-300 + -Vm 221.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol +# deltafH -1963.96 kJ/mol + -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 +# Range 0-200 + -Vm 59.50 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol +# deltafH -126.904 kcal/mol + -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 +# Range 0-300 + -Vm 27.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol +# deltafH -238.924 kcal/mol + -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 +# Range 0-225 + -Vm 17.76 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol +# deltafH -2317.9 kJ/mol + -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 +# Range 0-300 + -Vm 59.11 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol +# deltafH -765.378 kcal/mol + -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 +# Range 0-350 + -Vm 66.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol +# deltafH -1358.47 kJ/mol + -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 +# Range 0-200 + -Vm 48.24 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol +# deltafH -553.704 kcal/mol + -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 +# Range 0-350 + -Vm 64.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 +# Range 0-350 + -Vm 64.34 +# Extrapol supcrt92 +# Ref HDN+78 + +Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol +# deltafH -369.686 kcal/mol + -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 +# Range 0-350 + -Vm 31.276 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol +# deltafH -1543.99 kcal/mol + -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol +# deltafH -1544.02 kcal/mol + -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol +# deltafH -1139.74 kJ/mol + -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 +# Range 0-300 + -Vm 29.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol +# deltafH -4193 kcal/mol + -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 +# Range 0-200 + -Vm 697.28 # Webmineral.com +# Extrapol Constant H approx +# Ref 82sar/bar + +Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 +# Range 0-300 + -Vm 28.97 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 85rar 2 + +Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol +# deltafH -1336.04 kJ/mol + -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 +# Range 0-200 + -Vm 38.44 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol +# deltafH -6139.77 kJ/mol + -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 +# Range 0-200 + -Vm 245.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol +# deltafH -1661.96 kJ/mol + -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 +# Range 0-200 + -Vm 48.29 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol +# deltafH -1650.88 kJ/mol + -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 +# Range 0-200 + -Vm 44.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol +# deltafH -2270.56 kJ/mol + -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 +# Range 0-200 + -Vm 64.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol +# deltafH -822.5 kJ/mol + -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 +# Range 0-200 + -Vm 45.49 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol +# deltafH -935.803 kJ/mol + -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 +# Range 0-200 + -Vm 52.83 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol +# deltafH -2781.66 kJ/mol + -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 +# Range 0-200 + -Vm 151.22 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol +# deltafH -911.17 kJ/mol + -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 +# Range 0-200 + -Vm 31.68 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol +# deltafH -447.302 kJ/mol + -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 +# Range 0-200 + -Vm 32.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol +# deltafH -1471.08 kJ/mol + -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 +# Range 0-200 + -Vm 49.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol +# deltafH -2124.41 kJ/mol + -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 +# Range 0-300 + -Vm 53.63 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol +# deltafH -354.119 kcal/mol + -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 +# Range 0-350 + -Vm 46.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol +# deltafH 0 kcal/mol + -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 +# Range 0-350 + -Vm 7.092 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref RHF79 + +Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol +# deltafH -568.525 kJ/mol + -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 +# Range 0-300 + -Vm 26.43 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol +# deltafH -823.013 kJ/mol + -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 +# Range 0-300 + -Vm 34.36 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol +# deltafH -2577.16 kJ/mol + -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 +# Range 0-300 + -Vm 130.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol +# deltafH -65.02 kcal/mol + -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 +# Range 0-350 + -Vm 12 +# Extrapol supcrt92 +# Ref HDN+78 + +FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol +# deltafH -928.771 kJ/mol + -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 +# Range 0-300 + -Vm 41.58 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol +# deltafH -363.494 kcal/mol + -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 +# Range 0-300 + -Vm 44.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol +# deltafH -965.178 kJ/mol + -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 +# Range 0-300 + -Vm 44.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol +# deltafH -2139.26 kJ/mol + -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 +# Range 0-300 + -Vm 67.18 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol +# deltafH -1428.42 kJ/mol + -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 +# Range 0-300 + -Vm 44.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol +# deltafH -1169.29 kJ/mol + -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 +# Range 0-300 + -Vm 45.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol +# deltafH -285.658 kcal/mol + -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 +# Range 0-350 + -Vm 32.952 +# Extrapol supcrt92 +# Ref HDN+78 + +Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol +# deltafH -520 kcal/mol + -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 +# Range 0-350 + -Vm 43.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol +# deltafH -1438.27 kcal/mol + -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 +# Range 0-300 + -Vm 154.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + + +Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 +# Range 0-300 + -Vm 19.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol +# deltafH -951.225 kcal/mol + -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 +# Range 0-350 + -Vm 90.24 +# Extrapol supcrt92 +# Ref HDN+78 + +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol +# deltafH -309.065 kcal/mol + -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 +# Range 0-150 + -Vm 31.956 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol +# deltafH -559.328 kJ/mol + -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 +# Range 0-200 + -Vm 20.82 +# Extrapol supcrt92, Constant H approx +# Ref Sho09, MLS+03, RHF79 match + +Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol +# deltafH -787.778 kcal/mol + -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 +# Range 0-350 + -Vm 115 +# Extrapol supcrt92 +# Ref HDN+78, 78wol, Wilson+06 match + +Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol +# deltafH -1582.74 kcal/mol + -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 +# Range 0-350 + -Vm 125.3 +# Extrapol supcrt92 +# Ref HDN+78 + +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol +# deltafH -2022.69 kJ/mol + -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 +# Range 0-300 + -Vm 74.69 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol +# deltafH -1176.55 kcal/mol + -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 +# -Range 0-300 + -Vm 136.85 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol +# deltafH -98.26 kcal/mol + -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 +# Range 0-350 + -Vm 27.015 +# Extrapol supcrt92 +# Ref HDN+78 + +Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol +# deltafH -700.234 kcal/mol + -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 +# Range 0-300 + -Vm 75.60 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol +# deltafH -1387.83 kJ/mol + -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 +# Range 0-300 + -Vm 48.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol +# deltafH -203.012 kJ/mol + -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 +# Range 0-300 + -Vm 40.95 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol +# deltafH -678.276 kcal/mol + -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 +# Range 0-350 + -Vm 68.27 +# Extrapol supcrt92 +# Ref HDN+78 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol +# deltafH -197.72 kcal/mol + -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 +# Range 0-350 + -Vm 30.274 +# Extrapol supcrt92 +# Ref HDN+78 + +Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol +# deltafH -1966.45 kJ/mol + -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 +# Range 0-300 + -Vm 40.75 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol +# deltafH -637.404 kcal/mol + -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 +# Range 0-300 + -Vm 71.79 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol +# deltafH -1082.6 kcal/mol + -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 +# Range 0-350 + -Vm 122.9 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol +# deltafH -1557.09 kcal/mol + -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 +# Range 0-350 + -Vm 208.8 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol +# deltafH -795.788 kJ/mol + -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 +# Range 0-300 + -Vm 49.99 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Hydroxyapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol +# deltafH -6685.52 kJ/mol + -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 +# Range 0-300 + -Vm 128.9 +# Extrapol Cp integration +# Ref RHF79 + +Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol +# deltafH -69.93 kcal/mol + -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 +# Range 0-200 + -Vm 19.635 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87kee/rup + +Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 +# deltafH -1236.65 kJ/mol + -Vm 32.15 # Webmineral.com +# Ref RHF79 + +Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol +# deltafH -722.116 kcal/mol + -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 +# Range 0-350 + -Vm 60.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol +# deltafH -894.79 kcal/mol + -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 +# Range 0-200 + -Vm 162.07 # Webmineral.com +# Extrapol Constant H approx +# Ref 75kas/bor + +K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 +# Range 0-300 + -Vm 45.94 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + + +K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 +# Range 0-350 + -Vm 108.87 +# Extrapol supcrt92 +# Ref HDN+78 + +K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol +# deltafH -86.8 kcal/mol + -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 +# Range 0-350 + -Vm 40.085 # gfw/density +# Extrapol supcrt92 +# Ref HDN+78 + +KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol +# deltafH -2470.29 kJ/mol + -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 +# Range 0-300 + -Vm 146.71 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol +# deltafH -509.408 kcal/mol + -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 +# Range 0-350 + -Vm 59.89 +# Extrapol supcrt92 +# Ref HDN+78 + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol +# deltafH -982.221 kcal/mol + -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 +# Range 0-350 + -Vm 99.52 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C + +KerogenC128 + C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O + log_k 10740.654 + -delta_H -14623.902 kcal/mol + -analytic 23405.37 -54.726 0 0 0 0.041 +# Range 0-350 + -Vm 1320.7 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC292 + C292H288O12 + 358 O2 = 292 CO2 + 144 H2O + log_k 27153.69 + -delta_H -36994.127 kcal/mol + -analytic 59184.26 -138.37 0 0 0 0.10 +# Range 0-350 + -Vm 3398.2 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC515 + C515H596O72 + 628 O2 = 515 CO2 + 298 H2O + log_k 48112.16 + -delta_H -65346.703 kcal/mol + -analytic 104660.55 -244.27 0 0 0 0.183 +# Range 0-350 + -Vm 6989.3 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol +# deltafH -616.897 kcal/mol + -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 +# Range 0-175 + -Vm 44.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol +# deltafH -551.74 kcal/mol + -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 +# Range 0-300 + -Vm 51.6 # HDN+78 +# Extrapol Cp integration +# Ref 82sar/bar + +Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol +# deltafH -341.65 kJ/mol + -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 +# Range 0-300 + -Vm 40.31 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol +# deltafH -1158.1 kcal/mol + -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 +# Range 0-350 + -Vm 101.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Li + Li + H+ +0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 +# Range 0-300 + -Vm 13.017 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol +# deltafH -151.79 kcal/mol + -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 +# Range 0-350 + -Vm 16.764 +# Extrapol supcrt92 +# Ref HDN+78 + +Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol +# deltafH -85.81 kcal/mol + -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 +# Range 0-300 + -Vm 63.55 # Webmineral.com +# Extrapol Cp integration +# Ref 78vau/cra + +Lizardite + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 30.560 + -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 +# Range 0-300 + -Vm 107.31 +# Extrapol supcrt92 +# Ref Wilson+06 + +Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol +# deltafH -493.003 kcal/mol + -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 +# Range 0-200 + -Vm 109.93 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 76del/hal + +Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol +# deltafH -1783.6 kJ/mol + -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 +# Range 0-200 + -Vm 43.564 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref WEP+82 + +Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol +# deltafH -265.63 kcal/mol + -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 +# Range 0-350 + -Vm 28.018 +# Extrapol supcrt92 +# Ref HDN+78 + +Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol +# deltafH -267.25 kcal/mol + -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 +# Range 0-350 + -Vm 44.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol +# deltafH -251.9 kcal/mol + -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 +# Range 0-350 + -Vm 54.86 +# Extrapol supcrt92 +# Ref HDN+78 + +Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.9240 + -delta_H -121.215 kJ/mol +# deltafH -92.07 kcal/mol + -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 +# Range 0-350 + -Vm 13.221 +# Extrapol supcrt92 +# Ref HDN+78 + +Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol +# deltafH -1485.8 kcal/mol + -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 +# Range 0-350 + -Vm 129.4 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C + +Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 +# Range 0-350 + -Vm 108.741 +# Extrapol supcrt92 +# Ref HDN+78 + +Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol +# deltafH -4644 kcal/mol + -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 +# Range 0-200 + -Vm 517.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol +# deltafH -3014.48 kJ/mol + -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 +# Range 0-300 + -Vm 146.48 # Marion+08 +# Extrapol Cp integration +# Ref RHF79 + +Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol +# deltafH -1090.8 kcal/mol + -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 +# Range 0-350 + -Vm 104.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 +# Range 0-300 + -Vm 13.996 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol +# deltafH -191.2 kcal/mol + -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 +# Range 0-300 + -Vm 33.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol +# deltafH -1284.92 kJ/mol + -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 +# Range 0-300 + -Vm 45.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol +# deltafH -82.171 kJ/mol + -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 +# Range 0-300 + -Vm 16.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol +# deltafH -1153.37 kcal/mol + -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 +# Range 0-300 + -Vm 147.86 # HDN+78 +# Extrapol Cp integration +# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C + +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol +# deltafH -4328 kJ/mol + -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 +# Range 0-200 + -Vm 219.80 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref RHF79 + +Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 +# Range 0-300 + -Vm 7.354 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol +# deltafH -695.096 kJ/mol + -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 +# Range 0-200 + -Vm 22.36 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol +# deltafH -1092.01 kJ/mol + -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 +# Range 0-200 + -Vm 71.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol +# deltafH -1687.41 kJ/mol + -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 +# Range 0-200 + -Vm 98.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol +# deltafH -789.793 kJ/mol + -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 +# Range 0-200 + -Vm 42.27 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol +# deltafH -1065.33 kJ/mol + -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 +# Range 0-300 + -Vm 46.46 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 +# Range 0-300 + -Vm 9.387 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol +# deltafH -399.24 kJ/mol + -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 +# Range 0-300 + -Vm 55.86 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol +# deltafH -1498.29 kJ/mol + -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 +# Range 0-200 + -Vm 49.62 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol +# deltafH -540.8 kcal/mol + -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 +# Range 0-300 + -Vm 51.47 +# Extrapol supcrt92 +# Ref HDN+78 + +Montmor-Ca + Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol +# deltafH -1361.5 kcal/mol + -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 +# Range 0-300 + -Vm 136.007 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-K + K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol +# deltafH -1362.83 kcal/mol + -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 +# Range 0-300 + -Vm 140.140 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Mg + Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol +# deltafH -1357.87 kcal/mol + -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 +# Range 0-300 + -Vm 135.042 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Na + Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol +# deltafH -1360.69 kcal/mol + -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 +# Range 0-300 + -Vm 137.449 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C + +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol +# deltafH -2976.46 kJ/mol + -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 +# Range 0-300 + -Vm 144.17 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol +# deltafH -1427.41 kcal/mol + -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 +# Range 0-350 + -Vm 140.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol +# deltafH 0 kJ/mol + -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 +# Range 0-300 + -Vm 23.812 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol +# deltafH -1130.68 kJ/mol + -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 +# Range 0-300 + -Vm 41.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol +# deltafH -3199.19 kJ/mol + -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 +# Range 0-200 + -Vm 153.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol +# deltafH -473 kcal/mol + -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 +# Range 0-200 + -Vm 103.96 # gfw/density +# Extrapol Constant H approx +# Ref 76del/hal + +Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol +# deltafH -320.8 kcal/mol + -analytic 5.4985 -9.9008e-3 1.0510e2 +# Range 0-200 + -Vm 59.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol +# deltafH -99.14 kcal/mol + -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 +# Range 0-350 + -Vm 25 +# Extrapol supcrt92 +# Ref HDN+78 + +Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol +# deltafH -373.19 kcal/mol + -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 +# Range 0-300 + -Vm 50.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol +# deltafH -3203.8 kJ/mol + -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 +# Range 0-300 + -Vm 95.34 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol +# deltafH -698.218 kJ/mol + -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 +# Range 0-200 + -Vm 33.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol +# deltafH -1494.9 kJ/mol + -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 +# Range 0-300 + -Vm 42.56 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol +# deltafH -226.4 kcal/mol + -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 +# Range 0-300 + -Vm 38.62 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol +# deltafH -137.329 kJ/mol + -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 +# Range 0-200 + -Vm 23.92 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol +# deltafH -4079.39 kJ/mol + -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 +# Range 0-300 + -Vm 195.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol +# deltafH -590.36 kcal/mol + -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 +# Range 0-300 + -Vm 72.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol +# deltafH -500.241 kcal/mol + -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 +# Range 0-350 + -Vm 54.16 +# Extrapol supcrt92 +# Ref HDN+78 + +Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol +# deltafH -472.576 kcal/mol + -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 +# Range 0-50 + -Vm 74.79 +# Extrapol supcrt92 +# Ref HDN+78 + +NH4Cl + NH4Cl = NH4+ + Cl- + log_k 1.3252 + -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 +# Range 0-30 + -Vm 34.96 +# Extrapol Marion+12 +# Ref Marion+12, WangLi11 match + +NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) + NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O + log_k -2.7243 + -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 +# Range 25-325 + -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) +# Extrapol N17 +# Ref Wat81 + +NH4HCO3 + NH4HCO3 = NH4+ + HCO3- + log_k -0.0207 + -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 +# Range 0-40 + -Vm 50.04 +# Extrapol Marion+12 +# Ref Marion+12 + +NH4-muscovite # Tobelite + NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 6.8109 + -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 +# Range 25-325 + -Vm 146.07 # Hovis04 +# Extrapol N17 +# Ref Wat81 + +Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol +# deltafH 0 kcal/mol + -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 +# Range 0-350 + -Vm 6.588 +# Extrapol supcrt92 +# Ref HDN+78 + +Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol +# deltafH -529.998 kJ/mol + -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 +# Range 0-200 + -Vm 22.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol +# deltafH -341.705 kcal/mol + -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 +# Range 0-300 + -Vm 42.61 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol +# deltafH -305.336 kJ/mol + -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 +# Range 0-200 + -Vm 36.70 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol +# deltafH -922.135 kJ/mol + -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 +# Range 0-200 + -Vm 64.07 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol +# deltafH -873.066 kJ/mol + -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 +# Range 0-300 + -Vm 42.05 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol +# deltafH -2682.99 kJ/mol + -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 +# Range 0-200 + -Vm 126.6 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol +# deltafH -2103.23 kJ/mol + -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 +# Range 0-200 + -Vm 123.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol +# deltafH -1016.65 kcal/mol + -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 +# Range 0-200 + -Vm 116.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol +# deltafH -494.46 kJ/mol + -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 +# Range 0-300 + -Vm 48.04 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Nontronite-Ca + Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol +# deltafH -1166.7 kcal/mol + -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 +# Range 0-300 + -Vm 137.780 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C + +Nontronite-K + K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol +# deltafH -1167.93 kcal/mol + -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 +# Range 0-300 + -Vm 141.913 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C + +Nontronite-Mg + Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol +# deltafH -1162.93 kcal/mol + -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 +# Range 0-300 + -Vm 136.815 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol + +Nontronite-Na + Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol +# deltafH -1165.8 kcal/mol + -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 +# Range 0-300 + -Vm 139.221 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C + +Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol +# deltafH -749.641 kcal/mol + -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 +# Range 0-300 + -Vm 94.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 +# Range 0-300 + -Vm 17.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol +# deltafH -1416.96 kcal/mol + -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 +# Range 0-350 + -Vm 132.53 +# Extrapol supcrt92 +# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol +# deltafH -3016.62 kcal/mol + -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 +# Range 0-350 + -Vm 273.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol +# deltafH -143.8 kcal/mol + -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 +# Range 0-350 + -Vm 11.248 +# Extrapol supcrt92 +# Ref HDN+78 + +Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol +# deltafH -4886.15 kJ/mol + -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 +# Range 0-300 + -Vm 128.4 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol +# deltafH -1488.07 kcal/mol + -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 +# Range 0-350 + -Vm 149.66 +# Extrapol supcrt92 +# Ref HDN+78 + +Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 +# deltafH -78.014 kcal/mol + -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 +# Range 0-200 + -Vm 64.14 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol +# deltafH -986.074 kJ/mol + -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 +# Range 0-300 + -Vm 33.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol +# deltafH -1481.65 kcal/mol + -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 +# Range 0-350 + -Vm 140.33 +# Extrapol supcrt92 +# Ref HDN+78 + +Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol +# deltafH -388.9 kcal/mol + -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 +# Range 0-300 + -Vm 40.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Pyridine + C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 + log_k 490.7474 + -delta_H -669.9574 kcal/mol + -analytic 1071.04 -2.50773 0 0 0 0.00188 +# Range 0-350 + -Vm 64.4 +# Extrapol supcrt92 +# Ref Hel+98 + +Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol +# deltafH -41 kcal/mol + -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 +# Range 0-350 + -Vm 23.94 +# Extrapol supcrt92 +# Ref HDN+78 + +Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol +# deltafH -520.031 kJ/mol + -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 +# Range 0-300 + -Vm 18.38 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol +# deltafH -1345.31 kcal/mol + -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 +# Range 0-350 + -Vm 126.6 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol +# deltafH -24 kcal/mol + -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 +# Range 0-350 + -Vm 18.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol +# deltafH -217.65 kcal/mol + -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol +# deltafH -941.7 kcal/mol + -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 +# Range 0-300 + -Vm 96.13 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol +# deltafH -212.521 kcal/mol + -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 +# Range 0-350 + -Vm 31.075 +# Extrapol supcrt92 +# Ref HDN+78 + +Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol +# deltafH -1319.42 kJ/mol + -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 +# Range 0-300 + -Vm 35.87 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Ripidolite + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol +# deltafH -1947.87 kcal/mol + -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 +# Range 0-300 + -Vm 208.614 +# Extrapol supcrt92 +# Ref Catalano13 + +Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol +# deltafH -1689.53 kJ/mol + -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 +# Range 0-300 + -Vm 57.90 # Webmineral.com +# Extrapol Cp integration +# Ref 92gre/fug + +Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 +# deltafH -226.107 kcal/mol + -Vm 18.82 +# Ref RHF79 + +S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol +# deltafH 0 kJ/mol + -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 +# Range 0-300 + -Vm 15.511 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol +# deltafH -1189.61 kcal/mol + -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 +# Range 0-200 + -Vm 285.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol +# deltafH -946.538 kcal/mol + -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 +# Range 0-350 + -Vm 109.008 +# Extrapol supcrt92 +# Ref HDN+78 + +Saponite-Fe-Ca + Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 20.3624 + -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 +# Range 0-300 + -Vm 143.506 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Fe + Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.9359 + -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 +# Range 0-300 + -Vm 142.672 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-K + K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.7937 + -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 +# Range 0-300 + -Vm 147.639 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Mg + Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.5290 + -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 +# Range 0-300 + -Vm 142.541 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Na + Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.7977 + -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 +# Range 0-300 + -Vm 144.947 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-Ca + Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol +# deltafH -1436.51 kcal/mol + -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 +# Range 0-300 + -Vm 141.250 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol match + +Saponite-Mg-Fe + Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 27.6789 + -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 +# Range 0-300 + -Vm 140.416 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-K + K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol +# deltafH -1437.74 kcal/mol + -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 +# Range 0-300 + -Vm 145.383 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C + +Saponite-Mg-Mg + Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol +# deltafH -1432.79 kcal/mol + -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 +# Range 0-300 + -Vm 140.285 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C + +Saponite-Mg-Na + Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol +# deltafH -1435.61 kcal/mol + -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 +# Range 0-300 + -Vm 142.691 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C + +Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 +# Range 0-300 + -Vm 15.038 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol +# deltafH -481.302 kJ/mol + -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 +# Range 0-300 + -Vm 42.27 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol +# deltafH -1826.1 kJ/mol + -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 +# Range 0-300 + -Vm 66.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol +# deltafH -2418 kcal/mol + -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 +# Range 0-350 + -Vm 285.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol +# deltafH 0 kJ/mol + -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 +# Range 0-300 + -Vm 12.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol +# deltafH -615.099 kcal/mol + -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 +# Range 0-350 + -Vm 49.9 +# Extrapol supcrt92 +# Ref HDN+78 + +SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol +# deltafH -214.568 kcal/mol + -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 +# Range 0-325 + -Vm 29 +# Extrapol supcrt92 +# Ref HDN+78 + +Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol +# deltafH 0 kJ/mol + -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 +# Range 0-300 + -Vm 19.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol +# deltafH -1351.39 kcal/mol + -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 +# Range 0-300 + -Vm 139.07 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol +# deltafH -1352.12 kcal/mol + -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 +# Range 0-300 + -Vm 139.39 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol +# deltafH -194.26 kcal/mol + -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 +# Range 0-350 + -Vm 28.275 +# Extrapol supcrt92 +# Ref HDN+78 + +Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol +# deltafH -171.459 kcal/mol + -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 +# Range 0-300 + -Vm 28.8 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 84sve + +Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.4400 + -delta_H 35.5222 kJ/mol +# deltafH -49 kcal/mol + -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 +# Range 0-350 + -Vm 23.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol +# deltafH -546.847 kcal/mol + -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 +# Range 0-350 + -Vm 39.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol +# deltafH -891 kJ/mol + -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 +# Range 0-300 + -Vm 39.41 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol +# deltafH -3054.75 kJ/mol + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 +# Range 0-300 + -Vm 58.37 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol +# deltafH -11005.7 kJ/mol + -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 +# Range 0-300 + -Vm 333.50 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 90how/joh + +Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol +# deltafH -1876.23 kJ/mol + -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 +# Range 0-300 + -Vm 65.10 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol +# deltafH -104.37 kcal/mol + -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 +# Range 0-350 + -Vm 37.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol +# deltafH -1410.92 kcal/mol + -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 +# Range 0-350 + -Vm 136.25 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol +# deltafH -335.4 kcal/mol + -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 +# Range 0-200 + -Vm 70.87 # Webmineral.com +# Extrapol Constant H approx +# Ref 76del/hal + +Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol +# deltafH -37.2 kcal/mol + -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 +# Range 0-350 + -Vm 12.22 +# Extrapol supcrt92 +# Ref HDN+78 + +Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol +# deltafH -1730.47 kJ/mol + -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 +# Range 0-300 + -Vm 47.52 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 +# Range 0-300 + -Vm 19.83 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol +# deltafH -3007.35 kJ/mol + -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 +# Range 0-200 + -Vm 203.62 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol +# deltafH -2542.12 kJ/mol + -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 +# Range 0-200 + -Vm 100.39 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol +# deltafH -1082.89 kJ/mol + -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 +# Range 0-300 + -Vm 71.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol +# deltafH -4136.58 kJ/mol + -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 +# Range 0-200 + -Vm 248.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol +# deltafH -283.519 kcal/mol + -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 +# Range 0-200 + -Vm 81.45 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 80lan/her + +ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol +# deltafH -625.867 kJ/mol + -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 +# Range 0-200 + -Vm 40.57 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol +# deltafH -1387.87 kJ/mol + -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 +# Range 0-300 + -Vm 53.33 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol +# deltafH -1428.78 kJ/mol + -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 +# Range 0-300 + -Vm 54.92 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol +# deltafH -1226.4 kJ/mol + -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 +# Range 0-300 + -Vm 26.373 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 +# deltafH 0 kJ/mol + -Vm 10.631 # thermo.com.V8.R6+.tdat +# Ref CWM89 + +Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 +# deltafH -1520.78 kJ/mol + -Vm 32.02 # gfw/density +# Ref WEP+82 + +Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 +# deltafH -2459.24 kJ/mol + -Vm 48.93 # gfw/density +# Ref WEP+82 + +TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 +# deltafH -323.883 kJ/mol + -Vm 15.37 # gfw/density +# Ref WEP+82 + +TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 +# deltafH -184.346 kJ/mol + -Vm 12.15 # gfw/density +# Ref WEP+82 + +TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 +# deltafH -514.012 kJ/mol + -Vm 37.95 # gfw/density +# Ref WEP+82 + +TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 +# deltafH -720.775 kJ/mol + -Vm 58.42 # gfw/density +# Ref WEP+82 + +TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 +# deltafH -338.304 kJ/mol + -Vm 11.46 # gfw/density +# Ref WEP+82 + +Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 +# deltafH 0 kcal/mol + -Vm 55.65 +# Ref RHF79 + +Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol +# deltafH -2556.42 kcal/mol + -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 +# Range 0-300 + -Vm 286.81 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol +# deltafH -2944.04 kcal/mol + -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 +# Range 0-350 + -Vm 272.92 +# Extrapol supcrt92 +# Ref HDN+78 + +Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol +# deltafH -1081.15 kJ/mol + -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 +# Range 0-200 + -Vm 44.89 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol +# deltafH -909.065 kJ/mol + -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 +# Range 0-200 + -Vm 26.12 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol +# deltafH -101.036 kJ/mol + -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 +# Range 0-300 + -Vm 19.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.7800 + -delta_H -1286.64 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 +# Range 0-300 + -Vm 12.49 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol +# deltafH -2197.4 kJ/mol + -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 +# Range 0-300 + -Vm 142.48 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol +# deltafH -1431 kJ/mol + -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 +# Range 0-200 + -Vm 106.12 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol +# deltafH -97.9 kJ/mol + -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 +# Range 0-300 + -Vm 18.34 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol +# deltafH -863.7 kJ/mol + -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 +# Range 0-300 + -Vm 62.62 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol +# deltafH -1018.8 kJ/mol + -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 +# Range 0-300 + -Vm 78.00 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol +# deltafH -1066.5 kJ/mol + -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 +# Range 0-300 + -Vm 125.21 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol +# deltafH -126.98 kJ/mol + -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 +# Range 0-200 + -Vm 22.01 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UN + UN + 3 H+ = NH3 + U+3 + log_k 41.7130 + -delta_H -280.437 kJ/mol +# deltafH -290 kJ/mol + -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 +# Range 0-300 + -Vm 45.85 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol +# deltafH -1351 kJ/mol + -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 +# Range 0-200 + -Vm 140.23 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol +# deltafH -3167.5 kJ/mol + -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 +# Range 0-300 + -Vm 178.88 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol +# deltafH -1533.8 kJ/mol + -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 +# Range 0-300 + -Vm 51.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol +# deltafH -1845.14 kJ/mol + -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 +# Range 0-300 + -Vm 111.61 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol +# deltafH -2751.5 kJ/mol + -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 +# Range 0-200 + -Vm 108.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol +# deltafH -1220.3 kJ/mol + -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 +# Range 0-300 + -Vm 34.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol +# deltafH -1085 kJ/mol + -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 +# Range 0-325 + -Vm 24.638 +# Extrapol Cp integration +# Ref CWM89, SSB97 match + +Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol +# deltafH -32.067 kcal/mol + -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 +# Range 0-200 + -Vm 27.697 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol +# deltafH -389.59 kcal/mol + -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 +# Range 0-350 + -Vm 39.93 +# Extrapol supcrt92 +# Ref HDN+78 + +Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol +# deltafH -45.85 kcal/mol + -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 +# Range 0-350 + -Vm 23.846 +# Extrapol supcrt92 +# Ref HDN+78 + +Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol +# deltafH -266.265 kJ/mol + -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 +# Range 0-300 + -Vm 12.04 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol +# deltafH -2397.25 kcal/mol + -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 +# Range 0-200 + -Vm 264.81 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol +# deltafH -350.46 kJ/mol + -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 +# Range 0-350 + -Vm 14.338 +# Extrapol supcrt92, Cp integration +# Ref SSW+97, CWM89 match + +Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 +# Range 0-300 + -Vm 9.162 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol +# deltafH -2306.8 kJ/mol + -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 +# Range 0-200 + -Vm 144.06 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol +# deltafH -641.851 kJ/mol + -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol +# deltafH -643.281 kJ/mol + -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol +# deltafH -1636.75 kJ/mol + -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 +# Range 0-200 + -Vm 55.03 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol +# deltafH -415.09 kJ/mol + -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 +# Range 0-200 + -Vm 46.84 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol +# deltafH -370.88 kcal/mol + -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 +# Range 0-200 + -Vm 44.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol +# deltafH -982.855 kJ/mol + -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 +# Range 0-200 + -Vm 45.61 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol +# deltafH -2777.61 kJ/mol + -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 +# Range 0-200 + -Vm 130.08 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol +# deltafH -1643.69 kcal/mol + -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 +# Range 0-350 + -Vm 135.9 +# Extrapol supcrt92 +# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +Ankerite + CaFe(CO3)2 = Ca+2 + Fe+2 + 2 CO3-2 + log_k -20.8732 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 6743.140988642074 2.3089611210263445 -252723.63251182728 -2681.493160205648 9.661065201605685e6 -0.0008807525923414785 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 66.060 # HP11 + +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.5755 # carbfix.dat + -analytic 29.3854 -0.08464 -6474.23 0 0 0 # carbfix.dat + -Vm 64.365 # core10.dat + +Siderite #M 115.856 + FeCO3 = Fe+2 + CO3-2 + log_k -11.0441 # carbfix.dat + -analytic 349.4317054926304 0.03628114046578195 -13573.811090861998 -131.65143185871804 0 0 # carbfix.dat + -Vm 29.378 # core10.dat + +Vaterite + CaCO3 = Ca+2 + CO3-2 + log_k -7.913 # PB82 + -analytic -172.1295 -0.077993 3074.688 71.595 # PB82 + -Vm 37.628 # Webmineral + +Chamosite + Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O + log_k 51.0989 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2261.8191086219654 -0.05624157931775312 177907.89284663578 751.8600225754568 -1.0016051707895715e7 -0.00016619114943726155 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 213.42 # Wilson+06 + +Ferroactinolite + Ca2Fe5Si8O24H2 + 14 H+ = 8 H2O + 2 Ca++ + 5 Fe++ + 8 SiO2 + log_k 53.8577 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6166.998542330102 -1.037219798091501 365861.8176639852 2233.6116457595454 -2.0884200268246245e7 0.00012380655710718727 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 284.20 # HP11 + +Analcime + Na0.96Al0.96Si2.04O6:1H2O + 3.84 H+ = 0.96 Al+3 + 2.04 SiO2 + 0.96 Na+ + 2.92 H2O + log_k 6.46778 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1607.397164637225 -0.20244882417823173 100724.95781836317 567.7196058320366 -6.033769323248515e6 -5.813879879598253e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 97.43 # Neu00 + +Chabazite-Ca + CaAl2Si4O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 SiO2 + 10 H2O + log_k 14.7771 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3008.8025156663593 -0.3755910460310381 188997.49544842725 1062.7947084349842 -1.1188005391588064e7 -0.00002583123991650134 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Chabazite-Na + Na2Al2Si4O12:6H2O + 8 H+ = 2 Al+3 + 2 Na+ + 4 SiO2 + 10 H2O + log_k 16.9077 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3186.8278093507747 -0.418380143168157 196138.93487499916 1132.2901846509246 -1.157949755113691e7 -0.000010048464434853268 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Clinoptilolite-Ca + Ca1.5Al3Si15O36:12H2O + 12 H+ = 3 Al+3 + 1.5 Ca+2 + 15 SiO2 + 18 H2O + log_k -6.46186 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9671.715446207168 -1.2994995558734899 586051.6056233725 3435.4387233980556 -3.6938991496076465e7 0.000020765835897886403 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Clinoptilolite-Na + Na3Al3Si15O36:10H2O + 12 H+ = 3 Al+3 + 3 Na+ + 15 SiO2 + 16 H2O + log_k -9.10501 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9935.986589349232 -1.3651421045919674 595717.5272789554 3537.941435564227 -3.7574827008609205e7 0.00004659640445273473 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Heulandite-Ca + CaAl2Si7O18:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 10 H2O + log_k 3.436 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4716.20373811867 -0.6097204104617631 290361.2230601926 1669.4918855360143 -1.8033731828280084e7 -7.066268784616783e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 319.27 # Neu00 + +Heulandite-Na + Na2Al2Si7O18:5H2O + 8 H+ = 2 Al+3 + 2 Na+ + 7 SiO2 + 9 H2O + log_k 6.5703 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4893.663438946976 -0.6527198597381667 298513.6715970333 1737.9764230580004 -1.846214573574453e7 9.017353510490205e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 314.27 # Neu00 + +Laumontite + CaAl2Si4O12:4.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 8.5 H2O + log_k 14.7774 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2953.1864248185643 -0.3460678860757567 189179.5402824526 1037.3497867115404 -1.133807260140713e7 -0.000030091905800782725 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 209.68 # Neu00 + +Leonhardite + CaAl2Si4O12:3.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 7.5 H2O + log_k 14.8743 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2952.1293972721705 -0.34742048679718 189640.4641323959 1036.5589592559031 -1.1353314773495251e7 -0.00002980389895752243 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 204.6 # Neu00 + +Mesolite + Ca0.667Na0.666Al2Si3O10:2.667H2O + 8 H+ = 2 Al+3 + 0.667 Ca+2 + 3 SiO2 + 0.666Na+ + 6.667 H2O + log_k 17.4218 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2514.705149002807 -0.29384113565312087 161655.70641411358 883.4921843216846 -9.406741691291668e6 -0.00003131384483046101 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 171.60 # Neu00 + +Mordenite-Ca + Ca0.5AlSi5O12:4H2O + 4 H+ = 1 Al+3 + 0.5 Ca+2 + 5 SiO2 + 6 H2O + log_k -7.0717 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3209.8424385413937 -0.42341047224966527 194516.0226403748 1137.819893904924 -1.2397691837671977e7 6.8216657981027104e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Mordenite-Na + NaAlSi5O12:3H2O + 4 H+ = 1 Al+3 + 1 Na+ + 5 SiO2 + 5 H2O + log_k -1.64368 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3304.0194429277494 -0.44813101451196 199814.8259786772 1174.547352199426 -1.2617592209620891e7 0.00001579003538196579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 3 SiO2 + 2 Na+ + 6 H2O + log_k 19.1579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2597.197018319145 -0.31602003400891093 165224.20445157515 915.9259126075954 -9.615658410718244e6 -0.000020437594207700833 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 169.22 # Neu00 + +Scolecite + CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 SiO2 + 7 H2O + log_k 16.5484 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2472.9848254242747 -0.282577973571597 159852.11641836836 867.0866007988283 -9.301702517122421e6 -0.00003682208544087395 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 172.29 # Neu00 + +Stilbite-Ca + CaAl2Si7O18:7H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 11 H2O + log_k 3.25107 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4700.580605084462 -0.6041316785312421 289527.09790938033 1663.141867840657 -1.795058537490787e7 -5.933631409739997e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 333.48 # Neu00 + +Thomsonite + Ca2NaAl5Si5O20:6H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + 5 SiO2 + Na+ + 16 H2O + log_k 53.2914 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4574.622243877597 -0.4696926814639755 308149.84600719286 1591.2127911035302 -1.7223826926743384e7 -0.00010328397531931611 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 338.10 # Neu00 + +Wairakite + CaAl2Si4O12:2H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 6 H2O + log_k 18.7266 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3019.9452775460704 -0.35597487369231395 196047.2234609314 1059.0051267650902 -1.159849076955757e7 -0.000030402580312874294 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 190.35 # Neu00 + +Yugawaralite + CaAl2Si6O16:4H2O + 8 H+ = 2 Al+3 + 6 SiO2 + 1 Ca+2 + 8 H2O + log_k 7.98228 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4107.23434950416 -0.5135363017836825 257073.67049534645 1449.0996243850718 -1.5841096694718203e7 -0.000015762141005939227 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 265.79 # Neu00 + +#---------- +# 15 gases +#---------- + +C2H4(g) + C2H4 = C2H4 + log_k -2.323631 + -delta_H -3.930 kcal/mol + -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 +# Range 0-350 + -T_c 283 # K + -P_c 50.53 + -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +C2H6(g) + C2H6 = C2H6 + log_k -2.93276 + -delta_H -4.509 kcal/mol + -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 +# Range 0-350 + -T_c 305 # K + -P_c 48.16 + -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +C3H8(g) + C3H8 = C3H8 + log_k -2.876 + -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best +# Range 0-350 + -T_c 369.522 # K + -P_c 42.4924 + -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol +# deltafH -17.88 kcal/mol + -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 +# Range 0-350 + -T_c 190.6 # K + -P_c 45.40 + -Omega 0.008 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +CO(g) + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol +# deltafH -26.416 kcal/mol + -analytic -8.0849 9.2114e-3 0 0 2.0813e5 +# Range 0-350 + -T_c 133 # K + -P_c 34.54 + -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol +# deltafH -94.051 kcal/mol + -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 +# Range 0-350 + -T_c 304.25 # K + -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase + -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2(g) + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol +# deltafH 0 kcal/mol + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 +# Range 0-350 + -T_c 33.2 # K + -P_c 12.80 + -Omega 0.225 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2O(g) # HP98 + H2O = 1.000 H2O + -log_k 1.5108 + -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 + -T_c 647.3 + -P_c 220.9 + -Omega 0.344 + +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol +# deltafH -4.931 kcal/mol + -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 +# Range 0-350 + -T_c 373.2 # K + -P_c 88.20 + -Omega 0.1 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +N2(g) + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol +# deltafH 0 kcal/mol + -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat +# Range 0-350 + -T_c 126.2 # K + -P_c 33.50 + -Omega 0.039 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol +# deltafH -11.021 kcal/mol + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 +# Range 0-350 + -T_c 405.6 # K + -P_c 111.3 + -Omega 0.25 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol +# deltafH 90.241 kJ/mol + -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 +# Range 0-300 + -T_c 180 # K + -P_c 64.64 + -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92, Cp integration +# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag + +NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol +# deltafH 33.154 kJ/mol + -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 +# Range 0-300 + -T_c 431 # K + -P_c 99.67 + -Omega 0 # Not found +# Extrapol Cp integration +# Ref WEP+82 + +O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +# Range 0-300 + -T_c 154.6 # K phreeqc.dat + -P_c 49.80 # phreeqc.dat + -Omega 0.021 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 +# deltafH 0 kcal/mol + -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 +# Range 0-300 + -T_c 430 # K + -P_c 77.67 + -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +#---------- +# Additional phases added for the purpose of the kinetics +#---------- + +#Basaltic glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Basalt_leached_layer + Si1.00Al0.35O2(OH)1.05 + 0.35 OH- = 0.35 Al(OH)4- + SiO2 + log_k -2.36449 + -analytic 77.82514814711445 0.032450265390183614 -1502.5932036570116 -33.02705435543141 -216815.051931841 -7.454186812457974e-6 + +#Rhyolite glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Rhyolite_leached_layer +Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 + log_k -2.49416 + -analytic 5.1557406e+01 2.3750757e-02 -1.7710982e+02 -2.2884601e+01 -3.0907618e+05 -4.8984656e-06 + +#---------- +# Additional phases +##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### +# 16 added solids +# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +#------------ + + +Anglesite + PbSO4 = + Pb+2 + SO4-2 + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol + -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 + -Vm 47.950 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Barite + BaSO4 = + Ba++ + SO4-2 + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol + -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 + -Vm 52.1 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Celestite + SrSO4 = + SO4-2 + Sr+2 + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol + -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 + -Vm 46.25 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Cerussite + PbCO3 + H+ = + HCO3- + Pb+2 + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol + -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 +# -Range: 0-300 + +Fluorapatite + Ca5(PO4)3F +3.0 H+ = + F- + 3.0 HPO4-2 + 5.0 Ca++ + log_k -24.9940 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol + -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 + -Vm 157.56 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Fluorite + CaF2 = + Ca++ + 2.0 F- + log_k -10.0370 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol + -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 + -Vm 24.542 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Gaspite # M 118.702 https://thermoddem.brgm.fr/ +NiCO3 + H+ = HCO3- + Ni+2 + log_k -0.74 + -analytic -909.497277 -0.146985 50789.653398 329.221149 -2880194.459776 + -Vm 26.978 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Otavite + CdCO3 + H+ = + Cd++ + HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite + Pb5(PO4)3Cl +3.0 H+ = + Cl- + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite-OH + Pb5(OH)(PO4)3 +4.0 H+ = + H2O + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH + -Vm 188.40 #https://thermoddem.brgm.fr/ +# Enthalpy of formation: 0 kcal/mol + +Rhodochrosite + MnCO3 + H+ = + HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol + -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 + -Vm 31.075 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Smithsonite + ZnCO3 + H+ = + HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol + -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 +# -Range: 0-300 + + +Strontianite + SrCO3 + H+ = + HCO3- + Sr+2 + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol + -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 +# -Range: 0-300 + +Witherite + BaCO3 + H+ = + Ba+2 + HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol + -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 +# -Range: 0-300 + +# A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018) 143–164 +Monazite-Ce # M 235.087 g/mol + CePO4 + H+ = Ce+3 + HPO4-2 + log_k -18.12 + -analytic 0.968 0.0474 4.384E+03 + +Variscite # M 157.983 #https://thermoddem.brgm.fr/ + AlPO4:2H2O + 2H+ = Al+3 + H2PO4- + 2 H2O + log_k -2.16 + -analytic -1069.095997 -0.173224 59751.042067 386.011849 -3287463.862916 + -Vm 61.953 + +## +Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 9.0260 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol + -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 +# -Range: 0-300 + + + +#---------- +# List of the RATE blocks (details in Hermanska et al. 2022, 2023) +#---------- + + +RATES + +Albite #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_high #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_high")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_low #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_low" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_low")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Almandine#Fe3Al2(SiO4)3, M 500.4 g/mol +-start +1 name$ = "Almandine" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Almandine")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Analcime#Na0.96Al0.96Si2.04O6:1H2O; 219.27 g/mol +-start +1 name$ = "Analcime" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e7#mol.m-2.s-1 +1001 An = 1.0e-1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1 +1010 nb = -0.4 +1011 Sig = 2.04 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Analcime")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Andalusite#Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Andalusite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.39#mol/m2/s +1001 An = 8.0e-3#mol/m2/s +1002 Ab = 8.8e-15#mol/m2/s +1003 na = 0.15 +1004 nb = -1.2 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Andalusite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Andesine_ss#Ca0.4Na0.6Al1.4Si2.6O8 , M 268.613 g/mol +-start +1 name$ = "Andesine_ss" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 268.613 else S = m0 * ((m/m0)^(2/3)) * 268.613 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Andesine=(SR ("Albite")*0.6)*(SR ("Anorthite")*0.4) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Andesine < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Andesine > 1) Then GoTo 5000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 146.75#mol.m-2.s-1 +1001 An = 0.19 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.67 +1010 nb = -0.35 +1011 Sig = 2.6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Andesine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Andradite#Ca3Fe2(SiO4)3, M 510.9 g/mol +-start +1 name$ = "Andradite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.6e5#mol/m2/s +1001 An = 3.2e-4#mol/m2/s +1003 na = 1 +1005 Ea = 60000 +1006 En = 43200 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Andradite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Annite #KFe3AlSi3O10(OH)2; M 511.85 g/mol +-start +1 name$ = "Annite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Annite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anorthite #CaAl2Si2O8; M 278.204 g/mol +-start +1 name$ = "Anorthite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3))* GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.82e4 #mol.m-2.s-1 +1001 An = 1.5E-1 #mol.m-2.s-1 +1002 Ab = 1.5E-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.22 +1010 nb = -0.35 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Anorthite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anthophyllite #Mg7Si8O22(OH)2, M 780.807 g/mol +-start +1 name$ = "Anthophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.7e-4 #mol.m-2.s-1 +1001 An = 5.0e-6 #mol.m-2.s-1 +1002 Ea = 52000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.42 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Anthophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Antigorite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Antigorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Antigorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Augite_ss#Mg0.45Fe0.275Ca0.275SiO3;M 113.4 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 113.4 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") + 10 SR_Augite=(SR ("Wollastonite")*0.45)*(SR ("Ferrosilite")*0.275)*(SR ("Enstatite")*0.275) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Augite < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Augite > 1) Then GoTo 5000 # warning no precipitation reaction +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.52e6 +1001 An =350 +1002 Ea =81834 +1003 En =83000 +1004 R = 8.314 +1006 Sig = 1 +1007 na =0.7 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Augite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Ca#Ca.175Al2.35Si3.65O10(OH)2; M 366.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Fe# Fe.175Al2.35Si3.65O10(OH)2 369.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-K# K.35Al2.35Si3.65O10(OH)2; M 373.6 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Mg# Mg.175Al2.35Si3.65O10(OH)2; M 364.2 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Na# Na.35Al2.35Si3.65O10(OH)2 ; M 368.0 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Biotite_ss #KFe1.5Mg1.5AlSi3O10(OH)2; M 464.564 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 464.564 else S = m0 * ((m/m0)^(2/3)) * 464.564 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Biotite=(SR ("Annite")*0.5)*(SR ("Phlogopite")*0.5) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Biotite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Biotite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Biotite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bronzite_ss#Mg0.77Fe0.23SiO3, M 107.6 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 107.6 else S = m0 * ((m/m0)^(2/3)) * 107.6 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bronzite=(SR ("Enstatite")*0.77)*(SR ("Ferrosilite")*0.23) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bronzite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bronzite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.5e-4# mol.m-2.s-1 +1001 An = 7.6e-1# mol.m-2.s-1 +1002 Ea = 38548# J/mol +1003 En = 66100# J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Bronzite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bytownite_ss#Ca0.77Na0.23Al1.77Si2.23O8, M 243.67 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 243.67 else S = m0 * ((m/m0)^(2/3)) * 243.67 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bytownite=(SR ("Albite")*0.23)*(SR ("Anorthite")*0.77) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bytownite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bytownite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 18838.52 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.105 +1010 nb = -0.35 +1011 Sig = 2.23 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Bytownite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Ca# CaAl2Si4O12:6H2O +-start +1 name$ = "Chabazite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Na# Na2Al2Si4O12:6H2O +-start +1 name$ = "Chabazite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chalcedony# SiO2 M 60.08 g/mol #listed as Amorphous SiO2 in DB part 1 +-start +1 name$ = "Chalcedony" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Chalcedony")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chrysotile # Mg3Si2O5(OH4); M 278.9 g/mol +-start +1 name$ = "Chrysotile" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Chrysotile")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chamosite# Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Chamosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Chamosite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Clinochlore-14A#Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinochlore-7A# Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Ca# Ca1.5Al3Si15O36:12H2O +-start +1 name$ = "Clinoptilolite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Clinoptilolite-Ca") +/Sig)) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Na# Na3Al3Si15O36:10H2O +-start +1 name$ = "Clinoptilolite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Clinoptilolite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(alpha)#SiO2; M 60.08 g/mol +-start +1 name$ = "Cristobalite(alpha)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Cristobalite(alpha)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(beta)#SiO2, M 60.08 g/mol +-start +1 name$ = "Cristobalite(beta)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Cristobalite(beta)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-14A#Fe5Al(AlSi3O10)(OH)8;M 713.44 g/mol +-start +1 name$ = "Daphnite-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-7A#Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Daphnite-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diopside #CaMgSi2O6; M 216.55 g/mol +-start +1 name$ = "Diopside" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 8.55e-5 #mol.m-2.s-1 +1001 An = 4.30e-4 #mol.m-2.s-1 +1003 Ea = 32654 #J.mol-1 +1004 En = 43866 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.25 +1009 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Diopside")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Enstatite#MgSiO3;M 100.387 g/mol +-start +1 name$ = "Enstatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.574 #mol.m-2.s-1 +1001 An = 6252 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Enstatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote-ord#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote-ord" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.14e1 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.56 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote-ord")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fayalite #Fe2SiO4;M 203.771 g/mol +-start +1 name$ = "Fayalite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.20e6# mol.m-2.s-1 +1001 Ab =1.91e3# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Fayalite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Ferroactinolite #Ca2Fe5Si8O22(OH)2, M 970.053 g/mol, kinetic parameters from Tremolite +-start +1 name$ = "Ferroactinolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +5 S = PARM(2)*TOT("water") +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Ferroactinolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Forsterite #Mg2SiO4, M 140.692 g/mol +-start +1 name$ = "Forsterite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 +1001 Ab =220# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 + #Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Forsterite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Glass_Basalt#SiTi0.02Al0.36Fe0.19Mg0.28Ca0.26Na0.08K0.008O3.364 , M 122.566 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 122.566 else S = m0 * ((m/m0)^(2/3)) * 122.566 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR ("Glass_Basalt_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR ("Glass_Basalt_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 if (m0<=0) then go to 5000 +1001 Aa = 1.08e-4 #mol.m-2.s-1 +1003 Ea = 21500 #J.mol-1 +1006 R = 8.3144 #J.deg-1.mol-1 +1007 ACTI = (ACT ("H+")^3)/(ACT("Al+3")) +1008 n = 1/3 +1009 Sig = 1 + #rate equation +2000 rplus = Aa * ACTI^n * exp(-Ea/ (R * Tk)) * S +3000 rate = rplus * (1 - (SR ("Glass_Basalt_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glass_Rhyolite#SiAl0.23Na0.13Fe0.05K0.05Ca0.03Mg0.007Ti0.004O2.536; M 84.165 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 84.165 else S = m0 * ((m/m0)^(2/3)) * 84.165 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR("Glass_Rhyolite_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR("Glass_Rhyolite_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.6e-3 #mol.m-2.s-1 +1002 Ab = 7.0e-8 #mol.m-2.s-1 +1003 Ea = 36000 #J.mol-1 +1005 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.48 +1010 nb = -0.6 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Glass_Rhyolite_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glaucophane_ss#Na2Mg3Al2Si8O22(OH)2, M 783.531 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 783.531 else S = m0 * ((m/m0)^(2/3)) * 783.531 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Glaucophane =((SR ("Anthophyllite")*1)*(SR ("Jadeite")*2))*(SR ("Enstatite")*(-4)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Glaucophane < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Glaucophane > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 220 #mol.m-2.s-1 +1001 Ab = 1.0e-4 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Glaucophane^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Grossular#Ca3Al2(SiO4)3, M 453 g/mol +-start +1 name$ = "Grossular" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Grossular")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Ca# CaAl2Si7O18:6H2O +-start +1 name$ = "Heulandite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Na# Na2Al2Si7O18:5H2O +-start +1 name$ = "Heulandite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hornblende_ss#Ca2(Mg4Al)(Si7Al)O22(OH)2, M 813.927 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 813.927 else S = m0 * ((m/m0)^(2/3)) * 813.927 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Hornblende =((SR ("Tremolite")*1)*(SR ("Corundum")*1))*(SR ("Enstatite")*(-1)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Hornblende < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Hornblende > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e-3 #mol.m-2.s-1 +1001 Ab = 2.1e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.17 +1006 nb = -0.12 +1007 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Hornblende^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Illite# K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +-start +1 name$ = "Illite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.348e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Illite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Jadeite# NaAl(SiO3)2;M 203.9 g/mol +-start +1 name$ = "Jadeite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 25 #mol.m-2.s-1 +1001 An = 2.70e5 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Jadeite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Kaolinite # Al2Si2O5(OH)4; M 258.16 g/mol +-start +1 name$ = "Kaolinite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.15e-3 #mol.m-2.s-1 +1002 Ab = 2.40e-11 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.45 +1010 nb = -0.76 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 -SR("Kaolinite")^(1/Sig)) +4000 moles = rate * time +5000 save moles +-end + +K-Feldspar #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "K-Feldspar" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("K-Feldspar")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Kyanite# Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Kyanite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.115#mol/m2/s +1001 An = 1e-3#mol/m2/s +1002 Ab = 1.5e-13#mol/m2/s +1003 na = 0.15 +1004 nb = -1 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Kyanite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Larnite #Ca2SiO4;M 172.237 g/mol +-start +1 name$ = "Larnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.25e8# mol.m-2.s-1 +1001 Ab = 8.25e5# mol.m-2.s-1 +1002 Ea = 70400# J/mol +1003 Eb = 60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR ("Larnite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Labradorite_ss# Ca0.68Na0.32Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +2010 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +3000 rate = rplus * (1 - (SR_Labradorite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Labradorite_ss_an55# Ca0.55Na0.45Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 Labradorite_ss_an55=(SR ("Albite")*0.55)*(SR ("Anorthite")*0.55) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite_an55 < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite_an55 > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (Labradorite_ss_an55^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Laumontite# CaAl2Si4O12:4.5H2O +-start +1 name$ = "Laumontite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Laumontite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Lizardite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Lizardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Lizardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Leonhardite# CaAl2Si4O12:3.5H2O +-start +1 name$ = "Leonhardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Leonhardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Maximum_Microcline #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "Maximum_Microcline" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Maximum_Microcline")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Mesolite# Ca0.667Na0.666Al2Si3O10:2.667H2O +-start +1 name$ = "Mesolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mesolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-Ca# Ca.175Mg.35Al1.65Si4O10(OH)2 +-start +1 name$ = "Montmor-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Montmor-Mg# Mg.525Al1.65Si4O10(OH)2; M 363.6 g/mol +-start +1 name$ = "Montmor-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-K# +-start +1 name$ = "Montmor-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Ca# Ca0.5AlSi5O12:4H2O +-start +1 name$ = "Mordenite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000 else goto 1000 # warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 else goto 1000# warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Na# NaAlSi5O12:3H2O +-start +1 name$ = "Mordenite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Muscovite #KAl3Si3O10(OH)2, M 398.303 g/mol +-start +1 name$ = "Muscovite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.000126#mol.m-2.s-1 +1001 An = 0.00000631#mol.m-2.s-1 +1002 Ab = 0.0000316#mol.m-2.s-1 +1004 Ea = 41311 #J.mol-1 +1005 En = 39301 #J.mol-1 +1006 Eb = 56950 #J.mol-1 +1008 R = 8.314 #J.deg-1.mol-1 +1009 nA = 0.37 +1010 nb = -0.22 +2000 Sig = 3 + #rate equations +2005 rplusa = Aa* (exp(-Ea/ (R * Tk)))*((act("H+"))^nA )* S +2006 rplusn = An* (exp(-En/ (R * Tk)))* S +2007 rplusb = Ab* (exp(-Eb/ (R * Tk)))*((act("H+"))^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Muscovite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Natrolite# Na2Al2Si3O10:2H2O +-start +1 name$ = "Natrolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Natrolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nepheline #NaAlSiO4 +-start +1 name$ = "Nepheline" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5e7 #mol.m-2.s-1 +1001 An = 0.1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1009 nb = -0.4 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Nepheline")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Ca# Ca.175Fe2Al.35Si3.65H2O12; M 424.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-K# K.35Fe2Al.35Si3.65H2O12; M 431.3 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Mg# Mg.175Fe2Al.35Si3.65H2O12; M 421.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Na# Na.35Fe2Al.35Si3.65H2O12; M 425.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Oligoclase_ss#Ca0.186Na0.814Al1.186Si2.814O8, M 265.2 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 265.2 else S = m0 * ((m/m0)^(2/3)) * 265.2 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Oligoclase=(SR ("Albite")*0.814)*(SR ("Anorthite")*0.186) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Oligoclase < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Oligoclase > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 6.8 #mol.m-2.s-1 +1001 An = 0.2 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.38 +1010 nb = -0.35 +1011 Sig = 2.814 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Oligoclase^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Olivine_ss#Mg1.8Fe0.2SiO4;M 147.31 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 147.31 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") +10 SR_Olivine=(SR ("Forsterite")*0.9)*(SR ("Fayalite")*0.1) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Olivine < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Olivine > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 # Forsterite rate! +1001 Ab =220# mol.m-2.s-1 # Forsterite rate! +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 +#Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Olivine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Paragonite # NaAl3Si3O10(OH)2 +-start +1 name$ = "Paragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.48e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Paragonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pargasite #NaCa2Al3Mg4Si6O22(OH)2, M 835.814 g/mol, kinetic parameters from glaucophane in DB P1 +-start +1 name$ = "Pargasite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.327e8 #mol.m-2.s-1 +1001 Ab = 5000 #mol.m-2.s-1 +1002 Ea = 85000 #J.mol-1 +1003 Eb = 94400 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2010 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Pargasite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Phlogopite #KAlMg3Si3O10(OH)2; M 417.25 +-start +1 name$ = "Phlogopite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Phlogopite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Prehnite#Ca2Al2Si3O10(OH)2 ;M 415.1 g/mol +-start +1 name$ = "Prehnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.30e3 #mol.m-2.s-1 +1001 An = 1.0 #mol.m-2.s-1 +1002 Ab = 1.53e1 #mol.m-2.s-1 +1003 Ea = 77000 #J.mol-1 +1004 En = 80000 #J.mol-1 +1005 Eb = 80000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.35 +1009 nb = -0.075 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Prehnite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyrophyllite#Al2Si4O10(OH)2, M 363.908 g/mol +-start +1 name$ = "Pyrophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.60e4 #mol.m-2.s-1 +1001 An = 1.5e-1 #mol.m-2.s-1 +1002 Ab = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.7 +1010 nb = -0.7 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Pyrophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Quartz#SiO2; M 60.08 g/mol +-start +1 name$ = "Quartz" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Quartz")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Riebeckite_ss#Na2Fe5Si8O22(OH)2, M 935.877 g/mol, kinetic parameters from tremolite +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 935.877 else S = m0 * ((m/m0)^(2/3)) * 935.877 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Riebeckite =((SR ("Wollastonite")*1)*(SR ("Jadeite")*2))*(SR ("Sillimanite")*(-2)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Riebeckite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Riebeckite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Riebeckite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sanidine_high #KAlSi3O8; M 278.33 g/mol, kinetic parameters from K-feldspar in DB P1 +-start +1 name$ = "Sanidine_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Sanidine_high")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Saponite-Fe-Ca#Ca.175Fe3Al.35Si3.65O10(OH)2; M 480.5 g/mol +-start +1 name$ = "Saponite-Fe-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Fe#Fe3.175Al.35Si3.65O10(OH)2; M 483.3 g/mol +-start +1 name$ = "Saponite-Fe-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-K#K.35Fe3Al.35Si3.65O10(OH)2; M 487.2 g/mol +-start +1 name$ = "Saponite-Fe-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Mg#Mg.175Fe3Al.35Si3.65O10(OH)2 ; M 477.7 g/mol +-start +1 name$ = "Saponite-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Na#Na.35Fe3Al.35Si3.65O10(OH)2; M 481.5 g/mol +-start +1 name$ = "Saponite-Fe-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Ca#Ca.175Mg3Al.35Si3.65O10(OH)2 ; M 385.9 g/mol +-start +1 name$ = "Saponite-Mg-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Fe#Fe.175Mg3Al.35Si3.65O10(OH)2 ; M 388.6 g/mol +-start +1 name$ = "Saponite-Mg-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-K#K.35Mg3Al.35Si3.65O10(OH)2 ; M 392.6 g/mol +-start +1 name$ = "Saponite-Mg-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Mg#Mg3.175Al.35Si3.65O10(OH)2 ; M 383.0 g/mol +-start +1 name$ = "Saponite-Mg-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Na#Na.35Mg3Al.35Si3.65O10(OH)2; M 386.9 g/mol +-start +1 name$ = "Saponite-Mg-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Scolecite# CaAl2Si3O10:3H2O +-start +1 name$ = "Scolecite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Scolecite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sepiolite #Mg4Si6O15(OH)2:6H2O,653.22 g/mol +-start +1 name$ = "Sepiolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.89e-3 #mol.m-2.s-1 +1001 An = 8.0e-7 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.248 +1006 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Sepiolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +SiO2(am)#M 60.08 g/mol +-start +1 name$ = "SiO2(am)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("SiO2(am)") ^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Smectite-high-Fe-Mg# Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +-start +1 name$ = "Smectite-high-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-high-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Smectite-low-Fe-Mg# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12; 395.5 g/mol +-start +1 name$ = "Smectite-low-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-low-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Spodumene# LiAlSi2O6;M 187.9 g/mol +-start +1 name$ = "Spodumene" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 490 #mol.m-2.s-1 +1001 An = 5.40e6 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Spodumene")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +-start +1 name$ = "Stilbite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite-Ca# CaAl2Si7O18:7H2O +-start +1 name$ = "Stilbite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Talc #Mg3Si4O10(OH)2,379.259 g/mol +-start +1 name$ = "Talc" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.004424914 #mol.m-2.s-1 +1001 An = 1.56e-6 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.36 +1006 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Talc")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Tremolite #Ca2Mg5Si8O22(OH)2, 812.353 g/mol +-start +1 name$ = "Tremolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Tremolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Thomsonite# Ca2NaAl5Si5O20:6H2O +-start +1 name$ = "Thomsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Thomsonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Wollastonite#CaSiO3;M 117.1 g/mol +-start +1 name$ = "Wollastonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 700 #mol.m-2.s-1 +1001 Ab = 20 #mol.m-2.s-1 +1003 Ea = 56000 #J.mol-1 +1004 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.4 +1009 nb = 0.15 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Wollastonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Zoisite#Ca2Al3(SiO4)3OH;M 457.1 g/mol +-start +1 name$ = "Zoisite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Zoisite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +#### Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals############################### + +Anglesite #PbSO4; M 303.264 g/mol +-start +1 name$ = "Anglesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-2 #mol.m-2.s-1 +1002 Ab = 2e-14 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1005 Eb = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Anglesite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anhydrite #CaSO4; M 136.14 g/mol +-start +1 name$ = "Anhydrite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.30e3 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Anhydrite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorapatite #Ca5(PO4)3F ; M 504.302 g/mol +-start +1 name$ = "Fluorapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Fluorapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hydroxyapatite #Ca5(OH)(PO4)3 ; M 502.31 g/mol +-start +1 name$ = "Hydroxyapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Hydroxyapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Barite #BaSO4 ; M 233.404 g/mol +-start +1 name$ = "Barite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.5e-3 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Barite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Boehmite #AlO2H : M 59.988 g/mol +-start +1 name$ = "Boehmite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Boehmite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Brucite #Mg(OH)2 ; M 58.32 g/mol +-start +1 name$ = "Brucite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Brucite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Celestite #SrSO4 ; M 183.684 g/mol +-start +1 name$ = "Celestite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.8e-2 #mol.m-2.s-1 +1003 Ea = 24000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Celestite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diaspore #AlHO2 : M 59.99 g/mol +-start +1 name$ = "Diaspore" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Diaspore")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorite #CaF2 ; M 78.075 g/mol +-start +1 name$ = "Fluorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e6 #mol.m-2.s-1 +1003 Ea = 75000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.12 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Fluorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gibbsite #Al(OH)3 : M 78.00 g/mol +-start +1 name$ = "Gibbsite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 20.0 #mol.m-2.s-1 +1001 An = 3.0e-2 #mol.m-2.s-1 +1002 Ab = 3.0e-10 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Gibbsite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gypsum #CaSO4:2H2O : M 172.17 g/mol +-start +1 name$ = "Gypsum" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.8e4 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Gypsum")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Halite #NaCl : M 58.44 g/mol +-start +1 name$ = "Halite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1001 An = 3.3e-4 #mol.m-2.s-1 +1004 En = -22340 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1010 Sig = 1 + #rate equation +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2003 rplus =rplusn +3000 rate = rplus * (1 - (SR ("Halite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Monazite-Ce #CePO4 : M 235.087 g/mol +-start +1 name$ = "Monazite-Ce" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.0e-4 #mol.m-2.s-1 +1001 An = 1.0e-7 #mol.m-2.s-1 +1002 Ab = 1.2e-11 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1004 En = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.7 +1009 nb = -0.5 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Monazite-Ce")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Periclase #MgO : M 40.304 g/mol +-start +1 name$ = "Periclase" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Periclase")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyromorphite #Pb5(PO4)3Cl ; M 1356.365 g/mol +-start +1 name$ = "Pyromorphite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 58 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.68 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Pyromorphite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Variscite #AlPO4:2H2O ; M 157.983 g/mol +-start +1 name$ = "Variscite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-4 #mol.m-2.s-1 +1002 Ab = 2.4e-7 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.3 +1009 nb = -0.3 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Variscite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +## carbonates + +Aragonite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Aragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =11.025# mol.m-2.s-1 +1001 Ac = 122.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Aragonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Calcite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Calcite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5.625# mol.m-2.s-1 +1001 Ac = 62.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Calcite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Cerussite #PbCO3; M 267.2089 g/mol +-start +1 name$ = "Cerussite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.55# mol.m-2.s-1 +1001 Ac = 45.45 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Cerussite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dawsonite # NaAlCO3(OH)2 : M 144.0 g/mol +-start +1 name$ = "Dawsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.6e5# mol.m-2.s-1 +1001 Ac = 0.3 # mol.m-2.s-1 +1002 Ea =55000# J/mol +1003 Eac =55000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =0 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dawsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dolomite # CaMg(CO3)2: M 184.40 g/mol !!! +-start +1 name$ = "Dolomite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.2e-3# mol.m-2.s-1 +1001 Ac = 650 # mol.m-2.s-1 +1002 Ea =10000# J/mol +1003 Eac =65000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1.9 +1007 na =0.5 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dolomite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Gaspite # NiCO3: M 118.702 g/mol +-start +1 name$ = "Gaspite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.6e-6# mol.m-2.s-1 +1001 Ac = 6.73e-3 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.73 +1007 na =0.55 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Gaspite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Magnesite # MgCO3: M 84.314 g/mol +-start +1 name$ = "Magnesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5e-4# mol.m-2.s-1 +1001 Ac = 2.7e-2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =45000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.94 +1007 na =0.66 +1008 kc =380 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Magnesite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Otavite # CdCO3: M 172.419 g/mol +-start +1 name$ = "Otavite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.02# mol.m-2.s-1 +1001 Ac = 11.36 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Otavite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Rhodochrosite #MnCO3 : M 114.95 g/mol +-start +1 name$ = "Rhodochrosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.28e-3# mol.m-2.s-1 +1001 Ac = 0.4 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4.65 +1007 na =0.5 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Rhodochrosite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Siderite # FeCO3: M 115.856 g/mol !!! +-start +1 name$ = "Siderite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2e-3# mol.m-2.s-1 +1001 Ac = 0.2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4 +1007 na =0.7 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Siderite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Smithsonite # ZnCO3: M 125.399 g/mol !!! +-start +1 name$ = "Smithsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.94# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 2 +1007 na =1 +1008 kc =200 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Smithsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Strontianite # ZnCO3: M 125.399 g/mol +-start +1 name$ = "Strontianite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.2e-3# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =240 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Strontianite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Witherite # BaCO3: M 197.349 g/mol !!! +-start +1 name$ = "Witherite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =35# mol.m-2.s-1 +1001 Ac = 12 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Witherite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +###! + + + diff --git a/database/Makefile.am b/database/Makefile.am index 25a6ba47..abe19d83 100644 --- a/database/Makefile.am +++ b/database/Makefile.am @@ -9,12 +9,18 @@ dist_database_DATA=$(DATABASE) DATABASE=\ Amm.dat\ ColdChem.dat\ + Concrete_PHR.dat\ + Concrete_PZ.dat\ core10.dat\ frezchem.dat\ iso.dat\ + Kinec_v3.dat\ + Kinec.v2.dat\ llnl.dat\ minteq.dat\ minteq.v4.dat\ + phreeqc_rates.dat\ + PHREEQC_ThermoddemV1.10_15Dec2020.dat\ phreeqc.dat\ pitzer.dat\ sit.dat\ diff --git a/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat new file mode 100644 index 00000000..14c26011 --- /dev/null +++ b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat @@ -0,0 +1,1394 @@ +# Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials +# Authors: Barbara Lothenbach, Dmitrii Kulik, Thomas Matschei, Magdalena Balonis, Luis Baquerizo, Belay Dilnesa, George Dan Miron, Rupert J. Myers +# Published in Cement and Concrete Research, 2018, in press +# +# Based on CEMDATA18 version 01 (09.10.2017) and PSI/Nagra 12/07 GEM format +# +# Exported to PHREEQC format using ThermoMatch (https://bitbucket.org/gems4/thermomatch) reactions generator and export modules +# +# Temperature dependence described by three-term analytical model +# Valid range : 0 - 100°C +# +# +# Phreeqc version date: 08.05.2018 +# update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY +# update 08.01.2019 - corrected INFCNA formula and reaction; 23.09.2019 fixed logK to 17.4787 +# update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to +# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# update 31.03.2022 - added missing C4FeCl2H10 (Fe Friedel's salt ideal composition) and reactions for Fe(OH)3(am) and Fe(OH)3(mic) with original source +# Hummel et al. (2002) Nagra/PSI Chemical Thermodynamic Data Base 01/01. Nagra Technical Report NTB 02-16 +# +# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch) + +SOLUTION_MASTER_SPECIES + + +# +# elemen species alk gfw_formula element_gfw atomic number +# + + +Al AlO2- 0.0 AlO2 26.981541 # 13 +C CO3-2 0.0 CO3 12.0108 # 6 +# C(0) SCN- 0.0 SCN # +# C(-1) HCN 0.0 HCN # +C(+4) CO3-2 2.0 CO3 # +C(-4) CH4 0.0 CH4 # +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 # +Ca Ca+2 0.0 Ca 40.077999 # 20 +Cl Cl- 0.0 Cl 35.452999 # 17 +Cl(-1) Cl- 0.0 Cl # +Cl(7) ClO4- 0.0 ClO4 # +Fe FeO2- 0.0 FeO2 55.845001 # 26 +# Fe(2) FeS 0.0 FeS # +Fe(3) FeO2- 0.0 FeO2 # +H H+ 0.0 H 1.00795 # 1 +H(0) H2 0.0 H2 # +H(1) H+ -1.0 H # +K K+ 0.0 K 39.098301 # 19 +Mg Mg+2 0.0 Mg 24.305 # 12 +N NO3- 0.0 NO3 14.0067 # 7 +N(-3) NH4+ 0.0 NH4 # +N(0) N2 0.0 N2 # +# N(-1) HCN 0.0 HCN # +N(+5) NO3- 0.0 NO3 # +Na Na+ 0.0 Na 22.989799 # 11 +O H2O 0.0 O2 15.9994 # 8 +O(0) O2 0.0 O2 # +O(-2) H2O 0.0 H2O # +S SO4-2 0.0 S 32.067001 # 16 +S(-2) HS- 1.0 HS # +# S(0) S 0.0 S # +S(2) S2O3-2 0.0 S2O3 # +S(4) SO3-2 0.0 SO3 # +S(6) SO4-2 0.0 SO4 # +Si SiO2 0.0 SiO2 28.085501 # 14 +Sr Sr+2 0.0 Sr 87.620003 # 38 +E e- 0 0.0 0 # + + +SOLUTION_SPECIES + +# PMATCH MASTER SPECIES + + +AlO2- = AlO2- + -gamma 4 0.064 + -log_k 0.0 + +Ca+2 = Ca+2 + -gamma 4.86 0.15 + -log_k 0.0 + +Cl- = Cl- + -gamma 3.71 0.01 + -log_k 0.0 + +CO3-2 = CO3-2 + -gamma 5.4 0.064 + -log_k 0.0 + +e- = e- + -gamma 9 0.064 + -log_k 0.0 + +FeO2- = FeO2- + -gamma 4 0.064 + -log_k 0.0 + +H2O = H2O + -gamma 0.0 0 + -log_k 0.0 + +H+ = H+ + -gamma 9 0.064 + -log_k 0.0 + +K+ = K+ + -gamma 3.71 0.01 + -log_k 0.0 + +Mg+2 = Mg+2 + -gamma 5.46 0.22 + -log_k 0.0 + +Na+ = Na+ + -gamma 4.32 0.06 + -log_k 0.0 + +NO3- = NO3- + -gamma 3 0 + -log_k 0.0 + +SiO2 = SiO2 + -gamma 0.0 0 + -log_k 0.0 + +SO4-2 = SO4-2 + -gamma 5.31 -0.07 + -log_k 0.0 + +Sr+2 = Sr+2 + -gamma 5.48 0.11 + -log_k 0.0 + +# PMATCH SECONDARY MASTER SPECIES + + +H+ + FeO2- = FeO2H + -analytical_expression 29.546087 0 737.003635 -9.286176 0 0 0 + -gamma 0.0 0 + -log_K 9.039877 + +H2O + SiO2 = SiO3-2 + 2H+ + -analytical_expression -10.000668 0 -3917.496558 0 0 0 0 + -gamma 4 0.064 + -log_K -23.139999 + +H2O + SiO2 = HSiO3- + H+ + -analytical_expression 67.706653 0 -4741.842127 -24.899348 0 0 0 + -gamma 4 0.064 + -log_K -9.810017 + +Mg+2 + H2O = Mg(OH)+ + H+ + -analytical_expression -27.037806 0 -2051.344448 9.084125 0 0 0 + -gamma 4 0.064 + -log_K -11.44 + +Mg+2 + H2O + SiO2 = Mg(HSiO3)+ + H+ + -analytical_expression -24.956609 0 -403.475592 7.274665 0 0 0 + -gamma 4 0.064 + -log_K -8.31003 + +NO3- + 8e- + 9H+ = NH3 + 3H2O + -analytical_expression -107.400094 0 42212.00396 30.601079 0 0 0 + -gamma 0.0 0 + -log_K 109.900031 + +Na+ + H2O = NaOH + H+ + -analytical_expression 40.022689 0 -4902.375428 -15.260091 0 0 0 + -gamma 0.0 0 + -log_K -14.179994 + +H2O + K+ = KOH + H+ + -analytical_expression 55.772715 0 -5964.687625 -20.298401 0 0 0 + -gamma 0.0 0 + -log_K -14.45995 + +H2O = OH- + H+ + -analytical_expression 69.848379 0 -6215.240028 -25.461346 0 0 0 + -gamma 10.65 0.064 + -log_K -14.000072 + +CO3-2 + NO3- + SO4-2 + 16e- + 20H+ = SCN- + 10H2O + -analytical_expression -403.337321 0 68953.389243 132.954532 0 0 0 + -gamma 4 0.064 + -log_K 156.933672 + +CO3-2 + NO3- + 10e- + 13H+ = HCN + 6H2O + -analytical_expression -242.754542 0 48438.203406 79.874649 0 0 0 + -gamma 0.0 0 + -log_K 117.350397 + +CO3-2 + Sr+2 = Sr(CO3) + -analytical_expression -62.653523 0 2074.553325 23.642085 0 0 0 + -gamma 0.0 0 + -log_K 2.805165 + +CO3-2 + Sr+2 + H+ = SrHCO3+ + -analytical_expression -179.980045 0 9094.004136 65.062273 0 0 0 + -gamma 4 0.064 + -log_K 11.51358 + +e- + 4H+ + FeO2- = Fe+2 + 2H2O + -analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0 + -gamma 5.08 0.16 + -log_K 34.619927 + +e- + 3H+ + FeO2- = FeOH+ + H2O + -analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0 + -gamma 4 0.064 + -log_K 25.119997 + +NO3- + 8e- + 10H+ = NH4+ + 3H2O + -analytical_expression -103.801782 0 44761.476983 29.424107 0 0 0 + -gamma 2.5 0.064 + -log_K 119.136999 + +SO4-2 + 2e- + 2H+ = SO3-2 + H2O + -analytical_expression -16.749207 0 1175.143358 3.803176 0 0 0 + -gamma 4.5 0 + -log_K -3.396962 + +SO4-2 + Mg+2 = Mg(SO4) + -analytical_expression -65.503097 0 2716.841523 23.747178 0 0 0 + -gamma 0.0 0 + -log_K 2.36999 + +SO4-2 + K+ = KSO4- + -analytical_expression -72.976676 0 3150.048361 25.565951 0 0 0 + -gamma 4 0.064 + -log_K 0.850029 + +SO4-2 + H+ = HSO4- + -analytical_expression -95.450023 0 3428.229466 34.730939 0 0 0 + -gamma 4 0.064 + -log_K 1.987722 + +SO4-2 + Na+ = Na(SO4)- + -analytical_expression -67.94723 0 2908.645146 23.800045 0 0 0 + -gamma 4 0.064 + -log_K 0.700065 + +SO4-2 + Sr+2 = Sr(SO4) + -analytical_expression -65.057619 0 2594.980137 23.699973 0 0 0 + -gamma 0.0 0 + -log_K 2.289927 + +Sr+2 + H2O + SiO2 = SrSiO3 + 2H+ + -analytical_expression -0.03398 0 -5596.700024 0.0146 0 0 0 + -gamma 0.0 0 + -log_K -18.770009 + +Sr+2 + H2O = Sr(OH)+ + H+ + -analytical_expression 24.083524 0 -5334.855026 -7.872656 0 0 0 + -gamma 4 0.064 + -log_K -13.290021 + +SO4-2 + e- + 5H+ + FeO2- = FeHSO4+ + 2H2O + -analytical_expression -340.160684 0 26093.962654 117.331514 0 0 0 + -gamma 4 0.064 + -log_K 37.687879 + +SO4-2 + e- + 4H+ + FeO2- = Fe(SO4) + 2H2O + -analytical_expression -187.703581 0 19421.940132 64.431753 0 0 0 + -gamma 0.0 0 + -log_K 36.869911 + +SO4-2 + 4H+ + FeO2- = Fe(SO4)+ + 2H2O + -analytical_expression -179.460087 0 16269.573383 60.834841 0 0 0 + -gamma 4 0.064 + -log_K 25.639965 + +SO4-2 + 2e- + 3H+ = HSO3- + H2O + -analytical_expression -104.341666 0 4987.683177 36.952237 0 0 0 + -gamma 4 0.064 + -log_K 3.823027 + +SO4-2 + 5H+ + FeO2- = FeHSO4+2 + 2H2O + -analytical_expression -386.282594 0 27250.332754 129.707435 0 0 0 + -gamma 4 0.064 + -log_K 26.067958 + +SO4-2 + 8e- + 9H+ = HS- + 4H2O + -analytical_expression -135.448856 0 18639.971235 43.088749 0 0 0 + -gamma 3.5 0.064 + -log_K 33.690011 + +SO4-2 + AlO2- + 4H+ = Al(SO4)+ + 2H2O + -analytical_expression -92.70801 0 12391.461203 31.492469 0 0 0 + -gamma 4 0.064 + -log_K 26.779235 + +SO4-2 + 8e- + 10H+ = H2S + 4H2O + -analytical_expression -227.994702 0 24084.360505 75.934677 0 0 0 + -gamma 0 0 + -log_K 40.679974 + +CO3-2 + Na+ + H+ = NaHCO3 + -analytical_expression -150.324123 0 7758.548881 54.307766 0 0 0 + -gamma 0.0 0 + -log_K 10.078938 + +CO3-2 + Na+ = NaCO3- + -analytical_expression -72.698173 0 4313.391269 24.046388 0 0 0 + -gamma 4 0.064 + -log_K 1.269963 + +4H+ + FeO2- = Fe+3 + 2H2O + -analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0 + -gamma 9 0 + -log_K 21.599876 + +3H+ + FeO2- = Fe(OH)+2 + H2O + -analytical_expression -100.979091 0 11351.458414 33.266688 0 0 0 + -gamma 4 0.064 + -log_K 19.409983 + +3Cl- + 4H+ + FeO2- = FeCl3 + 2H2O + -analytical_expression -403.034321 0 27439.514698 134.865165 0 0 0 + -gamma 0.0 0 + -log_K 22.729861 + +AlO2- + 2H+ = AlO+ + H2O + -analytical_expression -0.423917 0 3851.729324 -0.084762 0 0 0 + -gamma 4 0.064 + -log_K 12.285123 + +AlO2- + 3H+ = Al(OH)+2 + H2O + -analytical_expression -67.530882 0 9473.0536 21.693818 0 0 0 + -gamma 4 0.064 + -log_K 17.921907 + +AlO2- + H2O + SiO2 = AlSiO5-3 + 2H+ + -analytical_expression -10.000641 0 -3759.481479 0 0 0 0 + -gamma 4 0.064 + -log_K -22.609995 + +AlO2- + 3H+ + SiO2 = AlHSiO3+2 + H2O + -analytical_expression 49.32925 0 3459.291193 -16.35201 0 0 0 + -gamma 4 0.064 + -log_K 20.469103 + +AlO2- + 4H+ = Al+3 + 2H2O + -analytical_expression -32.960146 0 10342.694854 8.547302 0 0 0 + -gamma 6.65 0.19 + -log_K 22.879124 + +2SO4-2 + AlO2- + 4H+ = Al(SO4)2- + 2H2O + -analytical_expression -162.337197 0 15848.175089 55.754663 0 0 0 + -gamma 4 0.064 + -log_K 28.77922 + +2SO4-2 + 8e- + 10H+ = S2O3-2 + 5H2O + -analytical_expression -201.732708 0 22219.585517 66.771654 0 0 0 + -gamma 4 0.064 + -log_K 38.014086 + +2H2O = O2 + 4e- + 4H+ + -analytical_expression -37.318475 0 -27028.699677 16.968388 0 0 0 + -gamma 0.0 0 + -log_K -85.986052 + +2e- + 2H+ = H2 + -analytical_expression -52.093194 0 2359.24879 16.599428 0 0 0 + -gamma 0.0 0 + -log_K -3.105969 + +2H2O + 4SiO2 = Si4O10-4 + 4H+ + -analytical_expression -0.000122 0 -10822.837161 0 0 0 0 + -gamma 4 0.064 + -log_K -36.299995 + +2H+ + FeO2- = FeO+ + H2O + -analytical_expression -39.343808 0 6777.47262 13.151347 0 0 0 + -gamma 4 0.064 + -log_K 15.929981 + +2FeO2- + 6H+ = Fe2(OH)2+4 + 2H2O + -analytical_expression -228.211639 0 25217.742482 74.31241 0 0 0 + -gamma 4 0.064 + -log_K 40.249753 + +FeO2- + 3H+ + SiO2 = FeHSiO3+2 + H2O + -analytical_expression -40.172013 0 9342.250604 12.256824 0 0 0 + -gamma 4 0.064 + -log_K 21.489856 + +3FeO2- + 8H+ = Fe3(OH)4+5 + 2H2O + -analytical_expression -348.553863 0 39126.962643 111.468617 0 0 0 + -gamma 4 0.064 + -log_K 58.499629 + +2SO4-2 + 4H+ + FeO2- = Fe(SO4)2- + 2H2O + -analytical_expression -249.059673 0 19527.889672 85.087253 0 0 0 + -gamma 4 0.064 + -log_K 26.980004 + +SO4-2 + 8e- + 8H+ = S-2 + 4H2O + -analytical_expression -154.448832 0 18639.971266 43.088749 0 0 0 + -gamma 4 0.064 + -log_K 14.690011 + +2NO3- + 10e- + 12H+ = N2 + 6H2O + -analytical_expression -258.961738 0 79047.238923 81.272772 0 0 0 + -gamma 0.0 0 + -log_K 207.26792 + +AlO2- + H+ = AlO2H + -analytical_expression 58.704239 0 -1368.552981 -19.263945 0 0 0 + -gamma 0.0 0 + -log_K 6.446694 + +Ca+2 + H2O = Ca(OH)+ + H+ + -analytical_expression 14.192136 0 -4635.53095 -4.617086 0 0 0 + -gamma 4 0.064.064 + -log_K -12.780039 + +CO3-2 + e- + 4H+ + FeO2- = FeCO3 + 2H2O + -analytical_expression -186.917805 0 19661.212978 64.650733 0 0 0 + -gamma 0.0 0 + -log_K 38.999888 + +CO3-2 + Ca+2 + H+ = Ca(HCO3)+ + -analytical_expression -184.735846 0 9335.338708 66.625146 0 0 0 + -gamma 4 0.064 + -log_K 11.434569 + +CO3-2 + Ca+2 = CaCO3 + -analytical_expression -62.597364 0 2198.635138 23.620516 0 0 0 + -gamma 0.0 0 + -log_K 3.224223 + +CO3-2 + e- + 5H+ + FeO2- = FeHCO3+ + 2H2O + -analytical_expression -308.32264 0 26778.821505 107.279171 0 0 0 + -gamma 4 0.064 + -log_K 46.948848 + +CO3-2 + H+ = HCO3- + -analytical_expression -81.274179 0 4730.952703 30.607236 0 0 0 + -gamma 5.4 0 + -log_K 10.328936 + +CO3-2 + Mg+2 + H+ = Mg(HCO3)+ + -analytical_expression -188.634028 0 9470.015117 68.00288 0 0 0 + -gamma 4 0.064 + -log_K 11.397078 + +CO3-2 + Mg+2 = Mg(CO3) + -analytical_expression -63.463292 0 2552.360636 23.392206 0 0 0 + -gamma 0 0 + -log_K 2.979656 + +CO3-2 + 8e- + 10H+ = CH4 + 3H2O + -analytical_expression -246.104883 0 24658.587079 81.464185 0 0 0 + -gamma 0 0 + -log_K 38.17789 + +CO3-2 + 2H+ = CO2 + H2O + -analytical_expression -200.217775 0 10740.0203 73.098171 0 0 0 + -gamma 0.0 0 + -log_K 16.681026 + +Ca+2 + H2O + SiO2 = CaSiO3 + 2H+ + -analytical_expression -10.000639 0 -2546.007503 0 0 0 0 + -gamma 0 0 + -log_K -18.54 + +Ca+2 + H2O + SiO2 = Ca(HSiO3)+ + H+ + -analytical_expression -20.400451 0 -822.7361 5.880359 0 0 0 + -gamma 4 0.064 + -log_K -8.609958 + +Ca+2 + SO4-2 = CaSO4 + -analytical_expression -64.25357 0 2770.028075 23.141785 0 0 0 + -gamma 0.0 0 + -log_K 2.300088 + +Mg+2 + H2O + SiO2 = MgSiO3 + 2H+ + -analytical_expression 124.447476 0 -10098.720791 -43.652583 0 0 0 + -gamma 0 0 + -log_K -17.440008 + +Cl- + 4H2O = ClO4- + 8e- + 8H+ + -analytical_expression 49.886974 0 -63068.038263 -10.53711 0 0 0 + -gamma 3 0 + -log_K -187.715268 + +Cl- + e- + 4H+ + FeO2- = FeCl+ + 2H2O + -analytical_expression -206.567427 0 20469.070501 69.783235 0 0 0 + -gamma 4 0.064 + -log_K 34.759905 + +Cl- + 4H+ + FeO2- = FeCl+2 + 2H2O + -analytical_expression -190.269722 0 17206.948818 62.898167 0 0 0 + -gamma 4 0.064 + -log_K 23.079893 + +2Cl- + 4H+ + FeO2- = FeCl2+ + 2H2O + -analytical_expression -333.532333 0 23878.594387 112.01482 0 0 0 + -gamma 4 0.064 + -log_K 23.729853 + + + +PHASES + + +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 156.470612 0 -20218.503151 -52.416322 0 0 0 + -log_K -41.034386 + +CO2(g) + CO2 + H2O = CO3-2 + 2H+ + -Vm 24789.71191 + -analytical_expression 123.151237 0 -6471.092769 -48.330215 0 0 0 + -log_K -18.14878 + +H2(g) + H2 = 2e- + 2H+ + -Vm 24789.71191 + -analytical_expression -0.006568 0 0.285413 0.002204 0 0 0 + -log_K 0 + +H2O(g) + H2O = H2O + -Vm 24789.71191 + -analytical_expression -18.473651 0 2820.718831 4.244215 0 0 0 + -log_K 1.489127 + +H2S(g) + H2S + 4H2O = SO4-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 173.087205 0 -20865.981223 -58.499322 0 0 0 + -log_K -41.699938 + +N2(g) + N2 + 6H2O = 2NO3- + 10e- + 12H+ + -Vm 24789.71191 + -analytical_expression 182.234055 0 -75312.823228 -56.614603 0 0 0 + -log_K -210.455352 + +O2(g) + O2 + 4e- + 4H+ = 2H2O + -Vm 24789.71191 + -analytical_expression -39.356141 0 30857.471179 7.664541 0 0 0 + -log_K 83.104854 + +5CA + (CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625 + 2.25H+ = 1.25Ca+2 + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 57.3 + -analytical_expression -8.681198 0 5225.70552 2.847338 0 0 0 + -log_K 15.88995 + +5CNA + (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 23.240018 + +AlOHam + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767964 0 -4668.909881 -8.028999 0 0 0 + -log_K -13.760077 + +AlOHmic + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 18.115845 0 -3851.361281 -8.028975 0 0 0 + -log_K -14.670074 + +Amor-Sl + SiO2 = SiO2 + -Vm 29 + -analytical_expression 0 0 -809.189752 0 0 0 0 + -log_K -2.714066 + +Anh + CaSO4 = Ca+2 + SO4-2 + -Vm 45.94 + -analytical_expression 131.227142 0 -5228.525356 -47.707058 0 0 0 + -log_K -4.357536 + +Arg + CaCO3 = CO3-2 + Ca+2 + -Vm 34.15 + -analytical_expression 130.197564 0 -5675.517045 -48.293026 0 0 0 + -log_K -8.336133 + +Brc + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + -Vm 24.63 + -analytical_expression -21.32009 0 6782.887663 6.227777 0 0 0 + -log_K 16.8401 + +C2AClH5 + Ca2AlCl(OH)6(H2O)2 + 2H+ = 2Ca+2 + Cl- + AlO2- + 6H2O + -Vm 136.15 + -analytical_expression 66.786476 0 1762.591495 -23.542598 0 0 0 + -log_K 14.365171 + +C2AH7.5 + Ca2Al2(OH)10(H2O)2.5 + 2H+ = 2Ca+2 + 2AlO2- + 8.5H2O + -Vm 179.71001 + -analytical_expression 17.808797 0 3827.297306 -6.644028 0 0 0 + -log_K 14.200141 + +C2AH65 + Ca2Al(OH)7(H2O)3 + 3H+ = 2Ca+2 + AlO2- + 8H2O + -Vm 137.235 + -analytical_expression 27.662014 0 7522.207466 -9.502063 0 0 0 + -log_K 29.376623 + +C2S + (CaO)2SiO2 + 4H+ = 2Ca+2 + 2H2O + SiO2 + -Vm 51.79 + -analytical_expression -4.75838 0 12467.437992 0.569296 0 0 0 + -log_K 38.567691 + +C3A + (CaO)3Al2O3 + 4H+ = 3Ca+2 + 2AlO2- + 2H2O + -Vm 89.217 + -analytical_expression 71.858176 0 21788.248051 -30.009988 0 0 0 + -log_K 71.013492 + +C3AFS0.84H4.32 + (AlFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = FeO2- + 3Ca+2 + AlO2- + 6.32H2O + 0.84SiO2 + -Vm 145.51 + -analytical_expression 84.816859 0 6813.298737 -34.506414 0 0 0 + -log_K 22.280635 + +C3AH6 + Ca3Al2O6(H2O)6 + 4H+ = 3Ca+2 + 2AlO2- + 8H2O + -Vm 149.702 + -analytical_expression 6.92717 0 11498.865007 -4.036936 0 0 0 + -log_K 35.500282 + +C3AS0.41H5.18 + Ca3Al2O6(SiO2)0.41(H2O)5.18 + 4H+ = 3Ca+2 + 2AlO2- + 7.18H2O + 0.41SiO2 + -Vm 146.12 + -analytical_expression 15.787929 0 9382.192907 -7.403224 0 0 0 + -log_K 28.932364 + +C3AS0.84H4.32 + AlCa3AlO6(SiO2)0.84(H2O)4.32 + 4H+ = 3Ca+2 + 2AlO2- + 6.32H2O + 0.84SiO2 + -Vm 142.492 + -analytical_expression 25.095111 0 8272.186752 -10.93384 0 0 0 + -log_K 25.780644 + +C3FH6 + Ca3Fe2O6(H2O)6 + 4H+ = 2FeO2- + 3Ca+2 + 8H2O + -Vm 155.287 + -analytical_expression 128.806374 0 8307.518545 -51.310648 0 0 0 + -log_K 29.700289 + +C3FS0.84H4.32 + (FeFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = 2FeO2- + 3Ca+2 + 6.32H2O + 0.84SiO2 + -Vm 148.523 + -analytical_expression 145.738478 0 5354.444017 -58.078978 0 0 0 + -log_K 19.980634 + +C3FS1.34H3.32 + Ca3Fe2O6(SiO2)1.34(H2O)3.32 + 4H+ = 2FeO2- + 3Ca+2 + 5.32H2O + 1.34SiO2 + -Vm 148.523 + -analytical_expression 155.93451 0 4156.512613 -62.109626 0 0 0 + -log_K 16.18562 + +C3S + (CaO)3SiO2 + 6H+ = 3Ca+2 + 3H2O + SiO2 + -Vm 73.18 + -analytical_expression -6.720801 0 23294.175088 0.748984 0 0 0 + -log_K 73.405906 + +C4AClH10 + Ca4Al2Cl2(OH)12(H2O)4 + 4H+ = 2Cl- + 4Ca+2 + 2AlO2- + 12H2O + -Vm 272.3 + -analytical_expression 133.572952 0 3525.182989 -47.085195 0 0 0 + -log_K 28.730289 + +C4FeCl2H10 + Ca4Fe2Cl2(OH)12(H2O)4 + 4H+ = 12H2O + 2FeO2- + 2Cl- + 4Ca+2 + -Vm 278.04000854492 + -analytical_expression 251.42095310846 0 3211.1112086654 -94.8876323436921 0 0 0 + -log_K 27.391529 + +C4AF + (CaO)4(Al2O3)(Fe2O3) + 4H+ = 2FeO2- + 4Ca+2 + 2AlO2- + 2H2O + -Vm 130.202 + -analytical_expression 307.746518 0 6436.091359 -112.699532 0 0 0 + -log_K 50.893809 + +C4AH11 + Ca4Al2(OH)14(H2O)4 + 6H+ = 4Ca+2 + 2AlO2- + 14H2O + -Vm 257.346 + -analytical_expression 75.788218 0 15723.564353 -27.493686 0 0 0 + -log_K 60.486292 + +C4AH13 + Ca4Al2(OH)14(H2O)6 + 6H+ = 4Ca+2 + 2AlO2- + 16H2O + -Vm 274.47001 + -analytical_expression 55.325344 0 15044.855527 -19.004596 0 0 0 + -log_K 58.751897 + +C4AH19 + Ca4Al2(OH)14(H2O)12 + 6H+ = 4Ca+2 + 2AlO2- + 22H2O + -Vm 368.69999 + -analytical_expression -11.900205 0 16241.7182 6.460722 0 0 0 + -log_K 58.550427 + +C4AsClH12 + Ca4Al2Cl(SO4)0.5(OH)12(H2O)6 + 4H+ = Cl- + 4Ca+2 + 0.5SO4-2 + 2AlO2- + 14H2O + -Vm 288.60001 + -analytical_expression 119.688175 0 3706.96797 -42.248411 0 0 0 + -log_K 27.470295 + +C4FH13 + Ca4Fe2(OH)14(H2O)6 + 6H+ = 2FeO2- + 4Ca+2 + 16H2O + -Vm 285.94 + -analytical_expression 138.614269 0 5051.345155 -41.341951 0 0 0 + -log_K 53.250431 + +C12A7 + (CaO)12(Al2O3)7 + 10H+ = 12Ca+2 + 14AlO2- + 5H2O + -Vm 517.79999 + -analytical_expression 523.897526 0 50319.498133 -212.361273 0 0 0 + -log_K 166.898035 + +CA2 + CaO(Al2O3)2 + H2O = Ca+2 + 4AlO2- + 2H+ + -Vm 89.04 + -analytical_expression 153.425544 0 -10161.804838 -60.379629 0 0 0 + -log_K -29.744525 + +CA + CaOAl2O3 = Ca+2 + 2AlO2- + -Vm 53.66 + -analytical_expression 77.01585 0 -458.174791 -30.627906 0 0 0 + -log_K -0.026104 + +CAH10 + CaOAl2O3(H2O)10 = Ca+2 + 2AlO2- + 10H2O + -Vm 193.985 + -analytical_expression 13.654578 0 -2505.455035 -5.191264 0 0 0 + -log_K -7.599997 + +Cal + CaCO3 = CO3-2 + Ca+2 + -Vm 36.934 + -analytical_expression 130.276347 0 -5689.203921 -48.36444 0 0 0 + -log_K -8.479966 + +Cls + SrSO4 = SO4-2 + Sr+2 + -Vm 46.25 + -analytical_expression 138.560301 0 -6425.421539 -49.967439 0 0 0 + -log_K -6.631871 + +CSH3T-T2C + ((CaO)0.75(SiO2)0.5(H2O)1.25)2 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.5584 + -analytical_expression -18.242686 0 7428.082891 7.517428 0 0 0 + -log_K 25.270837 + +CSH3T-T5C + ((CaO)1(SiO2)1(H2O)2)1.25 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.2605 + -analytical_expression -18.519024 0 5127.78826 7.864154 0 0 0 + -log_K 18.137305 + +CSH3T-TobH + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 84.96 + -analytical_expression -18.821451 0 3282.489718 8.22098 0 0 0 + -log_K 12.528815 + +CSHQ-JenD + (CaO)1.5(SiO2)0.6667(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + 0.6667SiO2 + -Vm 81 + -analytical_expression -15.591756 0 8609.739692 6.24251 0 0 0 + -log_K 28.730362 + +CSHQ-JenH + (CaO)1.3333(SiO2)1(H2O)2.1667 + 2.6666H+ = 1.3333Ca+2 + 3.5H2O + SiO2 + -Vm 76 + -analytical_expression -17.10944 0 6470.553982 7.107847 0 0 0 + -log_K 22.179305 + +CSHQ-TobD + ((CaO)1.25(SiO2)1(H2O)2.75)0.6667 + 1.66675H+ = 0.833375Ca+2 + 2.6668H2O + 0.6667SiO2 + -Vm 48 + -analytical_expression -10.916344 0 3959.367696 4.563888 0 0 0 + -log_K 13.655314 + +CSHQ-TobH + (CaO)0.6667(SiO2)1(H2O)1.5 + 1.3334H+ = 0.6667Ca+2 + 2.1667H2O + SiO2 + -Vm 55 + -analytical_expression -12.519254 0 2163.381583 5.476331 0 0 0 + -log_K 8.286642 + +Dis-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.39 + -analytical_expression 251.91928 0 -10035.250176 -94.890789 0 0 0 + -log_K -16.539822 + +ECSH1-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1108.807169 3.035639 0 0 0 + -log_K 5.360034 + +ECSH1-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1575.198378 5.146974 0 0 0 + -log_K 5.270073 + +ECSH1-SH + (SiO2H2O)1 = H2O + SiO2 + -Vm 33.8 + -analytical_expression 0 0 -775.067607 0 0 0 0 + -log_K -2.600016 + +ECSH1-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4225.657132 6.516963 0 0 0 + -log_K 15.400027 + +ECSH1-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ECSH2-JenCa + ((Ca(OH)2)1.6667SiO2H2O)0.6 + 2.00004H+ = 1.00002Ca+2 + 2.60004H2O + 0.6SiO2 + -Vm 36 + -analytical_expression -22.977998 0 5250.037507 9.284551 0 0 0 + -log_K 17.603574 + +ECSH2-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1257.985538 3.035639 0 0 0 + -log_K 5.860381 + +ECSH2-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1724.011114 5.146974 0 0 0 + -log_K 5.769194 + +ECSH2-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4463.945549 6.516963 0 0 0 + -log_K 16.19925 + +ECSH2-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ettringite + ((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 34H2O + -Vm 707.03003 + -analytical_expression 249.812807 0 -9575.448133 -83.467765 0 0 0 + -log_K 11.100288 + +ettringite03_ss + (SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = 2Ca+2 + SO4-2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 235.67699 + -analytical_expression 83.270833 0 -3192.056993 -27.822547 0 0 0 + -log_K 3.699287 + +ettringite05 + Ca3Al(SO4)1.5(OH)6(H2O)13 + 2H+ = 3Ca+2 + 1.5SO4-2 + AlO2- + 17H2O + -Vm 353.51501 + -analytical_expression 124.906404 0 -4787.82619 -41.733882 0 0 0 + -log_K 5.549801 + +ettringite9 + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +Ettringite9_des + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +ettringite13 + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +Ettringite13_des + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +ettringite30 + Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 32H2O + -Vm 707.79999 + -analytical_expression 272.821479 0 -9993.558256 -91.956855 0 0 0 + -log_K 11.701736 + +Fe-ettringite05 + Ca3Fe(SO4)1.5(OH)6(H2O)13 + 2H+ = FeO2- + 3Ca+2 + 1.5SO4-2 + 17H2O + -Vm 358.77998 + -analytical_expression 197.364253 0 -8624.223942 -65.634539 0 0 0 + -log_K 5.999868 + +Fe-ettringite + Ca6Fe2(SO4)3(OH)12(H2O)26 + 4H+ = 2FeO2- + 6Ca+2 + 3SO4-2 + 34H2O + -Vm 717.55997 + -analytical_expression 394.728405 0 -17248.229444 -131.269079 0 0 0 + -log_K 12.000367 + +Fe-hemicarbonate + Ca3O3Fe2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5 + 5H+ = 2FeO2- + 0.5CO3-2 + 4Ca+2 + 12.5H2O + -Vm 273.393 + -analytical_expression 193.828235 0 10447.417422 -76.660531 0 0 0 + -log_K 39.170367 + +Fe-monosulph05 + Ca2FeS0.5O5(H2O)6 + 2H+ = FeO2- + 2Ca+2 + 0.5SO4-2 + 7H2O + -Vm 160.56999 + -analytical_expression 120.283422 0 2063.244429 -46.465814 0 0 0 + -log_K 12.215835 + +Fe-monosulphate + Ca4Fe2SO10(H2O)12 + 4H+ = 2FeO2- + 4Ca+2 + SO4-2 + 14H2O + -Vm 321.13998 + -analytical_expression 240.566801 0 4126.078131 -92.931614 0 0 0 + -log_K 24.430286 + +Fe + Fe + 2H2O = FeO2- + 3e- + 4H+ + -Vm 7.092 + -analytical_expression 132.340967 0 -12404.074019 -44.182581 0 0 0 + -log_K -18.589211 + +Femonocarbonate + Ca4O4Fe2O3CO2(H2O)12 + 4H+ = 2FeO2- + CO3-2 + 4Ca+2 + 14H2O + -Vm 291.66599 + -analytical_expression 249.334962 0 1093.382606 -93.590513 0 0 0 + -log_K 21.410284 + +FeOOHmic + FeOOH = FeO2- + H+ + -Vm 34.3055 + -analytical_expression 100.061618 0 -8235.848429 -37.195525 0 0 0 + -log_K -19.600073 + +Fe(OH)3(am) + Fe(OH)3 = H2O + H+ + FeO2- + -Vm 34.0 + -analytical_expression 122.5787585403 0 -14084.096873518 -37.156204153846 0 0 0 + -log_K -16.599876 + +Fe(OH)3(mic) + Fe(OH)3 = H2O + H+ + FeO2- + -Vm 34.0 + -analytical_expression 120.57875815185 0 -14084.096873518 -37.156204153846 0 0 0 + -log_K -18.599876 + +FeCO3(pr) + FeCO3 + 2H2O = 4H+ + FeO2- + e- + CO3-2 + -Vm 0 + -analytical_expression 242.999905233 0 -22598.476532107 -85.7871290067801 0 0 0 + -log_K -45.070013 + +Gbs + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767948 0 -5075.650047 -8.028994 0 0 0 + -log_K -15.123224 + +Gp + CaSO4(H2O)2 = Ca+2 + SO4-2 + 2H2O + -Vm 74.69 + -analytical_expression 111.52996 0 -5116.920989 -39.988271 0 0 0 + -log_K -4.580905 + +Gr + C + 3H2O = CO3-2 + 4e- + 6H+ + -Vm 5.298 + -analytical_expression 162.956174 0 -16787.603977 -56.097644 0 0 0 + -log_K -32.159364 + +Gt + FeO(OH) = FeO2- + H+ + -Vm 20.82 + -analytical_expression 107.380005 0 -11314.633767 -37.192105 0 0 0 + -log_K -22.599869 + +Hem + Fe2O3 + H2O = 2FeO2- + 2H+ + -Vm 30.274 + -analytical_expression 223.79664 0 -21596.779136 -78.175762 0 0 0 + -log_K -42.079928 + +hemicarbonat10.5 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.264 + -analytical_expression 77.626118 0 10184.22042 -27.955532 0 0 0 + -log_K 42.602279 + +hemicarbonate + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 14.5H2O + -Vm 284.515 + -analytical_expression 62.269608 0 9549.770855 -21.589162 0 0 0 + -log_K 40.870354 + +hemicarbonate9 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 11.5H2O + -Vm 249.26001 + -analytical_expression 93.058654 0 11173.871793 -34.321784 0 0 0 + -log_K 45.601854 + +hemihydrate + CaSO4(H2O)0.5 = Ca+2 + SO4-2 + 0.5H2O + -Vm 61.73 + -analytical_expression 126.983644 0 -4904.135062 -46.116125 0 0 0 + -log_K -3.591424 + +hydrotalcite + Mg4Al2O7(H2O)10 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 220.2 + -analytical_expression -64.408885 0 14558.45083 17.606952 0 0 0 + -log_K 27.981048 + +INFCA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625 + 1.6875H+ = Ca+2 + 0.3125AlO2- + 2.5H2O + 1.1875SiO2 + -Vm 59.31 + -analytical_expression -4.743157 0 2835.081302 1.693048 0 0 0 + -log_K 8.953727 + +INFCN + (CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875 + 2.625H+ = Ca+2 + 0.625Na+ + 2.5H2O + 1.5SiO2 + -Vm 71.07 + -analytical_expression -20.845546 0 6107.503138 7.727791 0 0 0 + -log_K 18.759957 + +INFCNA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125 + 2.375H+ = 0.3125AlO2- + Ca+2 + 0.6875Na+ + 2.5H2O + 1.1875SiO2 # (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -14.774576 0 5861.456900 4.990089 0 0 0 # -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 17.4787 #17.23247 # 23.240018 + +Jennite + (SiO2)1(CaO)1.666667(H2O)2.1 + 3.333334H+ = 1.666667Ca+2 + 3.766667H2O + SiO2 + -Vm 78.4 + -analytical_expression -19.396078 0 8669.561341 7.93557 0 0 0 + -log_K 29.311107 + +K2O + K2O + 2H+ = H2O + 2K+ + -Vm 40.38 + -analytical_expression 6.476756 0 22428.269631 0.967431 0 0 0 + -log_K 84.040201 + +K2SO4 + K2SO4 = SO4-2 + 2K+ + -Vm 65.5 + -analytical_expression 135.069553 0 -7146.619808 -45.622186 0 0 0 + -log_K -1.789931 + +Kln + Al2Si2O5(OH)4 = 2AlO2- + 2H+ + H2O + 2SiO2 + -Vm 99.52 + -analytical_expression 54.870319 0 -12400.265644 -20.854932 0 0 0 + -log_K -38.323299 + +KSiOH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1187.456467 3.035639 0 0 0 + -log_K 5.763688 # fixed from 20 to 25 C standard state + +Lim + CaO + 2H+ = Ca+2 + H2O + -Vm 16.764 + -analytical_expression -1.936052 0 10151.015229 0.193158 0 0 0 + -log_K 32.576144 + +M4A-OH-LDH + Mg4Al2(OH)14(H2O)3 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 219.1 + -analytical_expression -64.757092 0 16457.781625 17.72704 0 0 0 + -log_K 34.300378 + +M6A-OH-LDH + Mg6Al2(OH)18(H2O)3 + 10H+ = 6Mg+2 + 2AlO2- + 17H2O + -Vm 305.44001 + -analytical_expression -107.049491 0 30008.834801 30.062691 0 0 0 + -log_K 67.980719 + +M8A-OH-LDH + Mg8Al2(OH)22(H2O)3 + 14H+ = 8Mg+2 + 2AlO2- + 21H2O + -Vm 392.36 + -analytical_expression -149.690514 0 43575.149605 42.518503 0 0 0 + -log_K 101.660954 + +Mag + FeFe2O4 + 2H2O = 3FeO2- + e- + 4H+ + -Vm 44.524 + -analytical_expression 342.751579 0 -34317.547939 -119.4011 0 0 0 + -log_K -67.799781 + +Melanterite + FeSO4(H2O)7 = FeO2- + SO4-2 + e- + 4H+ + 5H2O + -Vm 146.5 + -analytical_expression 42.012261 0 -13764.024167 -13.205643 0 0 0 + -log_K -36.829266 + +Mg2AlC0.5OH + Mg2Al(OH)6(CO3)0.5(H2O)2 + 2H+ = 0.5CO3-2 + 2Mg+2 + AlO2- + 6H2O + -Vm 110.64 + -analytical_expression 52.087082 0 2427.559551 -21.950718 0 0 0 + -log_K 5.905352 + +Mg2FeC0.5OH + Mg2Fe(OH)6(CO3)0.5(H2O)2 + 2H+ = FeO2- + 0.5CO3-2 + 2Mg+2 + 6H2O + -Vm 118.24 + -analytical_expression 123.467564 0 -1619.112448 -45.350343 0 0 0 + -log_K 5.819333 + +Mg3AlC0.5OH + Mg3Al(OH)8(CO3)0.5(H2O)2.5 + 4H+ = 0.5CO3-2 + 3Mg+2 + AlO2- + 8.5H2O + -Vm 114.96 + -analytical_expression 30.767468 0 9200.105421 -15.723139 0 0 0 + -log_K 22.710152 + +Mg3FeC0.5OH + Mg3Fe(OH)8(CO3)0.5(H2O)2.5 + 4H+ = FeO2- + 0.5CO3-2 + 3Mg+2 + 8.5H2O + -Vm 119.04 + -analytical_expression 102.147972 0 5075.604806 -39.122772 0 0 0 + -log_K 22.364849 + +Mgs + MgCO3 = CO3-2 + Mg+2 + -Vm 28.02 + -analytical_expression 122.077828 0 -4543.697257 -46.52635 0 0 0 + -log_K -8.287956 + +monocarbonate05 + Ca2AlC0.5O4.5(H2O)5.5 + 2H+ = 0.5CO3-2 + 2Ca+2 + AlO2- + 6.5H2O + -Vm 130.979 + -analytical_expression 70.00517 0 1099.718617 -24.823618 0 0 0 + -log_K 12.265064 + +monocarbonate9 + Ca4Al2CO9(H2O)9 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 11H2O + -Vm 233.56001 + -analytical_expression 158.243914 0 4217.516791 -58.13549 0 0 0 + -log_K 28.529678 + +monocarbonate + Ca4Al2CO9(H2O)11 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.95801 + -analytical_expression 140.009891 0 2199.460032 -49.64706 0 0 0 + -log_K 24.530285 + +mononitrate + Ca4Al2(OH)12N2O6(H2O)4 + 4H+ = 4Ca+2 + 2NO3- + 2AlO2- + 12H2O + -Vm 296.6 + -analytical_expression 125.898043 0 2205.916688 -42.823015 0 0 0 + -log_K 27.330282 + +mononitrite + Ca4Al2(OH)12N2O4(H2O)4 = 4Ca+2 + 2NO3- + 4e- + 2AlO2- + 10H2O + -Vm 275.1 + -analytical_expression 155.801032 0 -16841.373096 -50.526302 0 0 0 + -log_K -25.773636 + +monosulphate9 + Ca4Al2SO10(H2O)9 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 11H2O + -Vm 274.59999 + -analytical_expression 159.852574 0 4550.796558 -58.584347 0 0 0 + -log_K 30.131523 + +monosulphate10_5 + Ca4Al2SO10(H2O)10.5 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 12.5H2O + -Vm 281.6 + -analytical_expression 145.904159 0 3409.965469 -52.21689 0 0 0 + -log_K 28.112004 + +monosulphate12 + Ca4Al2SO10(H2O)12 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 14H2O + -Vm 310.1 + -analytical_expression 129.176276 0 3298.866824 -45.84964 0 0 0 + -log_K 26.766183 + +monosulphate14 + Ca4Al2SO10(H2O)14 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 16H2O + -Vm 331.6 + -analytical_expression 102.943376 0 4849.121605 -37.359536 0 0 0 + -log_K 26.74029 + +monosulphate16 + Ca4Al2SO10(H2O)16 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 18H2O + -Vm 350.49999 + -analytical_expression 86.970337 0 3920.996004 -29.6115 0 0 0 + -log_K 26.825486 + +monosulphate1205 + Ca2AlS0.5O5(H2O)6 + 2H+ = 2Ca+2 + 0.5SO4-2 + AlO2- + 7H2O + -Vm 155 + -analytical_expression 64.588687 0 1649.307718 -22.925 0 0 0 + -log_K 13.382785 + +Na2O + Na2O + 2H+ = 2Na+ + H2O + -Vm 25 + -analytical_expression -23.111565 0 19655.835929 9.951451 0 0 0 + -log_K 67.426798 + +Na2SO4 + Na2SO4 = SO4-2 + 2Na+ + -Vm 53.33 + -analytical_expression 88.450221 0 -3841.556012 -30.659122 0 0 0 + -log_K -0.276627 + +NaSiOH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.612802 0 1646.66001 5.148192 0 0 0 + -log_K 5.64873 # fixed from 20 to 25 C standard state + +Ord-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.34 + -analytical_expression 252.520277 0 -10378.423105 -94.890789 0 0 0 + -log_K -17.089923 + +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + -Vm 33.06 + -analytical_expression -11.299363 0 7301.394065 3.883957 0 0 0 + -log_K 22.799937 + +Py + FeSS + 10H2O = FeO2- + 2SO4-2 + 15e- + 20H+ + -Vm 23.94 + -analytical_expression 494.259016 0 -62035.882103 -164.356773 0 0 0 + -log_K -120.499988 + +Qtz + SiO2 = SiO2 + -Vm 22.688 + -analytical_expression 0 0 -1117.053188 0 0 0 0 + -log_K -3.745943 + +Sd + FeCO3 + 2H2O = FeO2- + CO3-2 + e- + 4H+ + -Vm 29.378 + -analytical_expression 250.136977 0 -22250.818869 -89.320508 0 0 0 + -log_K -45.510001 + +straetlingite5_5 + Ca2Al2SiO7(H2O)5.5 + 2H+ = 2Ca+2 + 2AlO2- + 6.5H2O + SiO2 + -Vm 212.80001 + -analytical_expression 37.907778 0 2181.475531 -15.409059 0 0 0 + -log_K 7.084478 + +straetlingite7 + Ca2Al2SiO7(H2O)7 + 2H+ = 2Ca+2 + 2AlO2- + 8H2O + SiO2 + -Vm 215.49999 + -analytical_expression 23.157422 0 1202.259407 -9.042894 0 0 0 + -log_K 4.808689 + +straetlingite + Ca2Al2SiO7(H2O)8 + 2H+ = 2Ca+2 + 2AlO2- + 9H2O + SiO2 + -Vm 216.11 + -analytical_expression 11.402755 0 1366.913776 -4.798679 0 0 0 + -log_K 4.107923 + +Str + SrCO3 = CO3-2 + Sr+2 + -Vm 39.01 + -analytical_expression 135.252007 0 -6419.173204 -49.705385 0 0 0 + -log_K -9.270604 + +Sulfur + S + 4H2O = SO4-2 + 6e- + 8H+ + -Vm 15.61 + -analytical_expression 181.434769 0 -20059.230933 -60.591388 0 0 0 + -log_K -35.786877 + +syngenite + K2Ca(SO4)2H2O = Ca+2 + 2SO4-2 + H2O + 2K+ + -Vm 127.54 + -analytical_expression 256.448003 0 -12598.952713 -89.469888 0 0 0 + -log_K -7.200017 + +T2C-CNASHss + (CaO)1.5(SiO2)1(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.6 + -analytical_expression -18.253184 0 7517.243302 7.519834 0 0 0 + -log_K 25.565334 + +T5C-CNASHss + (CaO)1.25(SiO2)1.25(H2O)2.5 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.3 + -analytical_expression -18.534936 0 5220.492792 7.869445 0 0 0 + -log_K 18.445467 + +thaumasite + (CaSiO3)(CaSO4)(CaCO3)(H2O)15 + 2H+ = CO3-2 + 3Ca+2 + SO4-2 + 16H2O + SiO2 + -Vm 330 + -analytical_expression 167.233706 0 -8544.402669 -56.373637 0 0 0 + -log_K -0.939919 + +Tob-I + (SiO2)2.4(CaO)2(H2O)3.2 + 4H+ = 2Ca+2 + 5.2H2O + 2.4SiO2 + -Vm 140.8 + -analytical_expression -33.40536 0 7370.767991 14.318972 0 0 0 + -log_K 26.745369 + +Tob-II + (SiO2)1(CaO)0.833333(H2O)1.333333 + 1.666666H+ = 0.833333Ca+2 + 2.166666H2O + SiO2 + -Vm 58.7 + -analytical_expression -13.918819 0 3071.259317 5.96621 0 0 0 + -log_K 11.143844 + +TobH-CNASHss + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 85 + -analytical_expression -18.816693 0 3362.507631 8.219057 0 0 0 + -log_K 12.797208 + +tricarboalu03 + (CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = CO3-2 + 2Ca+2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 216.8 + -analytical_expression 82.318066 0 -2586.079211 -28.479545 0 0 0 + -log_K 3.167231 + +Tro + FeS + 6H2O = FeO2- + SO4-2 + 9e- + 12H+ + -Vm 18.2 + -analytical_expression 314.679591 0 -38228.907533 -105.106645 0 0 0 + -log_K -73.61999 + +zeoliteP_Ca + Ca(Al2Si2)O8(H2O)4.5 = 2AlO2- + Ca+2 + 2SiO2 + 4.5H2O + -Vm 152.85 + -analytical_expression 132.861 0 -5357.72 -54.635048311 0 0 0 + -log_k -20.3 + +chabazite + Ca(Al2Si4)O12(H2O)6 = 2AlO2- + Ca+2 + 4SiO2 + 6H2O + -Vm 251.16 + -analytical_expression 34.7164 0 -7737.68 -13.968471285 0 0 0 + -log_K -25.8 + +M075SH + Mg1.5Si2O5.5(H2O)2.5 = 1.5Mg+2 + 2SiO2 + 3OH- + H2O + -Vm 94.885 + -analytical_expression 189.002 0 -12089.2 -71.567338050 0 0 0 + -log_K -28.8 + +M15SH + Mg1.5SiO3.5(H2O)2.5 = 1.5Mg+2 + 1SiO2 + 3OH- + H2O + -Vm 74.32 + -analytical_expression 181.544 0 -10396.4 -68.757032944 0 0 0 + -log_K -23.57 + +zeoliteX + Na2(Al2Si2.5)O9(H2O)6.2 = 2AlO2- + 2Na+ + 2.5SiO2 + 6.2H2O + -Vm 213.6 + -analytical_expression 11.7196 0 -6871.84 -3.5447606731 0 0 0 + -log_K -20.1 + +natrolite + Na2(Al2Si3)O10(H2O)2 = 2AlO2- + 2Na+ + 3SiO2 + 2H2O + -Vm 169.2 + -analytical_expression 31.8586 0 -9899.44 -11.661534306 0 0 0 + -log_K -30.2 + +zeoliteY + Na2(Al2Si4)O12(H2O)8 = 2AlO2- + 2Na+ + 4SiO2 + 8H2O + -Vm 282.93 + -analytical_expression -4.67273 0 -7863.67 2.4440328952 0 0 0 + -log_K -25 diff --git a/database/Tipping_Hurley.dat b/database/Tipping_Hurley.dat index 792e440c..471fe128 100644 --- a/database/Tipping_Hurley.dat +++ b/database/Tipping_Hurley.dat @@ -1,1397 +1,1401 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\Tipping_Hurley.dat, 11/09/2013 23:05, 4134 lines, 111410 bytes, md5=ffec89dbc1a8a57aec1a0f8e2fc8f922 +# Created 17 May 2024 14:30:44 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Tipping_Hurley.dat" + # $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $ # Revised arsenic data from Archer and Nordstrom (2002) SOLUTION_MASTER_SPECIES -Ag Ag+ 0.0 107.868 107.868 -Al Al+3 0.0 26.9815 26.9815 -Alkalinity CO3-2 1.0 50.05 50.05 -As H3AsO4 -1.0 74.9216 74.9216 -As(+3) H3AsO3 0.0 74.9216 74.9216 -As(+5) H3AsO4 -1.0 74.9216 -B H3BO3 0.0 10.81 10.81 -Ba Ba+2 0.0 137.34 137.34 -Br Br- 0.0 79.904 79.904 -C CO3-2 2.0 61.0173 12.0111 -C(+4) CO3-2 2.0 61.0173 -C(-4) CH4 0.0 16.042 -Ca Ca+2 0.0 40.08 40.08 -Cd Cd+2 0.0 112.4 112.4 -Cl Cl- 0.0 35.453 35.453 -Cs Cs+ 0.0 132.905 132.905 -Cu Cu+2 0.0 63.546 63.546 -Cu(+1) Cu+1 0.0 63.546 -Cu(+2) Cu+2 0.0 63.546 -E e- 0.0 0.0 0.0 -F F- 0.0 18.9984 18.9984 -Fe Fe+2 0.0 55.847 55.847 -Fe(+2) Fe+2 0.0 55.847 -Fe(+3) Fe+3 -2.0 55.847 -Fulvate Fulvate-2 0.0 650. 650. -H H+ -1. 1.008 1.008 -H(0) H2 0.0 1.008 -H(1) H+ -1. 1.008 -Humate Humate-2 0.0 2000. 2000. -I I- 0.0 126.9044 126.9044 -K K+ 0.0 39.102 39.102 -Li Li+ 0.0 6.939 6.939 -Mg Mg+2 0.0 24.312 24.312 -Mn Mn+2 0.0 54.938 54.938 -Mn(2) Mn+2 0.0 54.938 -Mn(3) Mn+3 0.0 54.938 -Mn(6) MnO4-2 0.0 54.938 -Mn(7) MnO4- 0.0 54.938 -N NO3- 0.0 14.0067 14.0067 -N(-3) NH4+ 0.0 14.0067 -N(0) N2 0.0 14.0067 -N(+3) NO2- 0.0 14.0067 -N(+5) NO3- 0.0 14.0067 -Na Na+ 0.0 22.9898 22.9898 -Ni Ni+2 0.0 58.71 58.71 -O H2O 0.0 16.00 16.00 -O(-2) H2O 0.0 18.016 -O(0) O2 0.0 16.00 -P PO4-3 2.0 30.9738 30.9738 -Pb Pb+2 0.0 207.19 207.19 -Rb Rb+ 0.0 85.47 85.47 -S SO4-2 0.0 96.0616 32.064 -S(-2) H2S 0.0 32.064 -S(6) SO4-2 0.0 96.0616 -Se SeO4-2 0.0 78.96 78.96 -Se(-2) HSe- 0.0 78.96 -Se(4) SeO3-2 0.0 78.96 -Se(6) SeO4-2 0.0 78.96 -Si H4SiO4 0.0 60.0843 28.0843 -Sr Sr+2 0.0 87.62 87.62 -Zn Zn+2 0.0 65.37 65.37 -U UO2+2 0.0 238.0290 238.0290 -U(3) U+3 0.0 238.0290 238.0290 -U(4) U+4 0.0 238.0290 238.0290 -U(5) UO2+ 0.0 238.0290 238.0290 -U(6) UO2+2 0.0 238.0290 238.0290 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +Alkalinity CO3-2 1 50.05 50.05 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 +C(-4) CH4 0 16.042 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.4 112.4 +Cl Cl- 0 35.453 35.453 +Cs Cs+ 0 132.905 132.905 +Cu Cu+2 0 63.546 63.546 +Cu(+1) Cu+1 0 63.546 +Cu(+2) Cu+2 0 63.546 +E e- 1 0 0 +F F- 0 18.9984 18.9984 +Fe Fe+2 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Fulvate Fulvate-2 0 650 650 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +Humate Humate-2 0 2000 2000 +I I- 0 126.9044 126.9044 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+2 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 +N(0) N2 0 14.0067 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +O H2O 0 16 16 +O(-2) H2O 0 18.016 +O(0) O2 0 16 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.47 85.47 +S SO4-2 0 96.0616 32.064 +S(-2) H2S 0 32.064 +S(6) SO4-2 0 96.0616 +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 60.0843 28.0843 +Sr Sr+2 0 87.62 87.62 +Zn Zn+2 0 65.37 65.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 238.029 +U(4) U+4 0 238.029 238.029 +U(5) UO2+ 0 238.029 238.029 +U(6) UO2+2 0 238.029 238.029 SOLUTION_SPECIES #H+ primary master species H+ = H+ - log_k 0.0 - -gamma 9.0 0.0 + log_k 0 + -gamma 9 0 #e- primary master species e- = e- - log_k 0.0 + log_k 0 #H2O primary master species H2O = H2O - log_k 0.0 + log_k 0 #Ag+ primary master species Ag+ = Ag+ - log_k 0.0 + log_k 0 #Al+3 primary master species Al+3 = Al+3 - log_k 0.0 - -gamma 9.0 0.0 + log_k 0 + -gamma 9 0 #H3AsO4 primary master species H3AsO4 = H3AsO4 - log_k 0.0 + log_k 0 #H3BO3 primary master species H3BO3 = H3BO3 - log_k 0.0 + log_k 0 #Ba+2 primary master species Ba+2 = Ba+2 - log_k 0.0 - -gamma 5.0 0.0 + log_k 0 + -gamma 5 0 #Br- primary master species Br- = Br- - log_k 0.0 + log_k 0 #CO3-2 primary master species CO3-2 = CO3-2 - log_k 0.0 - -gamma 5.4 0.0 + log_k 0 + -gamma 5.4 0 #Ca+2 primary master species Ca+2 = Ca+2 - log_k 0.0 - -gamma 5.0 0.165 + log_k 0 + -gamma 5 0.165 #Cd+2 primary master species Cd+2 = Cd+2 - log_k 0.0 + log_k 0 #Cl- primary master species Cl- = Cl- - log_k 0.0 - -gamma 3.5 0.015 + log_k 0 + -gamma 3.5 0.015 #Cs+ primary master species Cs+ = Cs+ - log_k 0.0 + log_k 0 #Cu+2 primary master species Cu+2 = Cu+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #F- primary master species F- = F- - log_k 0.0 - -gamma 3.5 0.0 + log_k 0 + -gamma 3.5 0 #Fe+2 primary master species Fe+2 = Fe+2 - log_k 0.0 - -gamma 6.0 0.0 - + log_k 0 + -gamma 6 0 + #Fulvate-2 primary master species Fulvate-2 = Fulvate-2 - log_k 0.0 + log_k 0 #Humate-2 primary master species Humate-2 = Humate-2 - log_k 0.0 + log_k 0 #I- primary master species I- = I- - log_k 0.0 + log_k 0 #K+ primary master species K+ = K+ - log_k 0.0 - -gamma 3.5 0.015 + log_k 0 + -gamma 3.5 0.015 #Li+ primary master species Li+ = Li+ - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #Mg+2 primary master species Mg+2 = Mg+2 - log_k 0.0 - -gamma 5.5 0.200 + log_k 0 + -gamma 5.5 0.2 #Mn+2 primary master species Mn+2 = Mn+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #NO3- primary master species NO3- = NO3- - log_k 0.0 - -gamma 3.0 0.0 + log_k 0 + -gamma 3 0 #Na+ primary master species Na+ = Na+ - log_k 0.0 - -gamma 4.0 0.075 + log_k 0 + -gamma 4 0.075 #Ni+2 primary master species Ni+2 = Ni+2 - log_k 0.0 + log_k 0 #PO4-3 primary master species PO4-3 = PO4-3 - log_k 0.0 - -gamma 5.0 0.0 + log_k 0 + -gamma 5 0 #Pb+2 primary master species Pb+2 = Pb+2 - log_k 0.0 + log_k 0 #Rb+ primary master species Rb+ = Rb+ - log_k 0.0 + log_k 0 #SO4-2 primary master species SO4-2 = SO4-2 - log_k 0.0 - -gamma 5.0 -0.040 + log_k 0 + -gamma 5 -0.04 #SeO4-2 primary master species SeO4-2 = SeO4-2 - log_k 0.0 + log_k 0 #H4SiO4 primary master species H4SiO4 = H4SiO4 - log_k 0.0 + log_k 0 #Sr+2 primary master species Sr+2 = Sr+2 - log_k 0.0 - -gamma 5.26 0.121 + log_k 0 + -gamma 5.26 0.121 #UO2+2 primary master species UO2+2 = UO2+2 - log_k 0.0 + log_k 0 #Zn+2 primary master species Zn+2 = Zn+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #Fe+3 secondary master species 0 - Fe+2 = Fe+3 + e- - log_k -13.020 - delta_h 9.680 kcal - -gamma 9.0 0.0 + Fe+2 = Fe+3 + e- + log_k -13.02 + delta_h 9.68 kcal + -gamma 9 0 #FeOH+2 1 - Fe+3 + H2O = FeOH+2 + H+ - log_k -2.19 + Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 delta_h 10.4 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeOH+ 2 - Fe+2 + H2O = FeOH+ + H+ - log_k -9.5 + Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 delta_h 13.2 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Fe(OH)3- 3 - Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -31.0 + Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + log_k -31 delta_h 30.3 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeSO4+ 4 - Fe+3 + SO4-2 = FeSO4+ - log_k 4.04 + Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 delta_h 3.91 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeCl+2 5 - Fe+3 + Cl- = FeCl+2 - log_k 1.48 + Fe+3 + Cl- = FeCl+2 + log_k 1.48 delta_h 5.6 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeCl2+ 6 - Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 + Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 #FeCl3 7 - Fe+3 + 3Cl- = FeCl3 - log_k 1.13 + Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 #FeSO4 8 - Fe+2 + SO4-2 = FeSO4 - log_k 2.25 + Fe+2 + SO4-2 = FeSO4 + log_k 2.25 delta_h 3.23 kcal #H3SiO4- 13 - H4SiO4 = H3SiO4- + H+ - log_k -9.83 + H4SiO4 = H3SiO4- + H+ + log_k -9.83 delta_h 6.12 kcal - -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4.0 0.0 + -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 #H2SiO4-2 14 - H4SiO4 = H2SiO4-2 + 2H+ - log_k -23.0 + H4SiO4 = H2SiO4-2 + 2 H+ + log_k -23 delta_h 17.6 kcal - -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669.0 - -gamma 5.4 0.0 + -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 #HPO4-2 15 H+ + PO4-3 = HPO4-2 - log_k 12.346 + log_k 12.346 delta_h -3.53 kcal - -gamma 5.0 0.0 + -gamma 5 0 #H2PO4- 16 - 2H+ + PO4-3 = H2PO4- - log_k 19.553 + 2 H+ + PO4-3 = H2PO4- + log_k 19.553 delta_h -4.52 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgF+ 22 - Mg+2 + F- = MgF+ - log_k 1.82 + Mg+2 + F- = MgF+ + log_k 1.82 delta_h 3.2 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #CaSO4 23 - Ca+2 + SO4-2 = CaSO4 - log_k 2.3 + Ca+2 + SO4-2 = CaSO4 + log_k 2.3 delta_h 1.65 kcal #MgOH+ 24 - Mg+2 + H2O = MgOH+ + H+ - log_k -11.44 + Mg+2 + H2O = MgOH+ + H+ + log_k -11.44 delta_h 15.952 kcal - -gamma 6.5 0.0 + -gamma 6.5 0 #H3BO3 25 H3BO3 = H2BO3- + H+ - log_k -9.24 + log_k -9.24 delta_h 3.224 kcal # -analytical 24.3919 0.012078 -1343.9 -13.2258 - -gamma 2.5 0.0 + -gamma 2.5 0 #NH3 26 - NH4+ = NH3 + H+ - log_k -9.252 + NH4+ = NH3 + H+ + log_k -9.252 delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -gamma 2.5 0.0 + -analytic 0.6322 -0.001225 -2835.76 + -gamma 2.5 0 #NaHPO4- 30 Na+ + HPO4-2 = NaHPO4- - log_k 0.29 - -gamma 5.4 0.0 + log_k 0.29 + -gamma 5.4 0 #KHPO4- 32 K+ + HPO4-2 = KHPO4- - log_k 0.29 - -gamma 5.4 0.0 + log_k 0.29 + -gamma 5.4 0 #MgHPO4 33 - Mg+2 + HPO4-2 = MgHPO4 - log_k 2.87 + Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 delta_h 3.3 kcal #CaHPO4 34 - Ca+2 + HPO4-2 = CaHPO4 - log_k 2.739 + Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 delta_h 3.3 kcal #CH4 secondary master species CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - log_k 41.071 - delta_h -61.039 kcal + log_k 41.071 + delta_h -61.039 kcal #H2CO3 35 -# HCO3- + H+ = H2CO3 +# HCO3- + H+ = H2CO3 # log_k 6.351 # delta_h -2.247 kcal # -analytical 356.3094 0.06091960 -21834.37 -126.8339 1684915.0 #CO2 could be used instead of H2CO3 CO3-2 + 2 H+ = CO2 + H2O - log_k 16.681 + log_k 16.681 delta_h -5.738 kcal - -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 #HCO3- 68 - H+ + CO3-2 = HCO3- - log_k 10.329 + H+ + CO3-2 = HCO3- + log_k 10.329 delta_h -3.561 kcal - -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0.0 + -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 #NaCO3- 69 - Na+ + CO3-2 = NaCO3- - log_k 1.27 + Na+ + CO3-2 = NaCO3- + log_k 1.27 delta_h 8.91 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #NaHCO3 70 - Na+ + HCO3- = NaHCO3 - log_k -0.25 + Na+ + HCO3- = NaHCO3 + log_k -0.25 #NaSO4- 71 Na+ + SO4-2 = NaSO4- - log_k 0.7 + log_k 0.7 delta_h 1.12 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #KSO4- 72 K+ + SO4-2 = KSO4- - log_k 0.85 + log_k 0.85 delta_h 2.25 kcal - -analytical 3.106 0.0 -673.6 - -gamma 5.4 0.0 + -analytical 3.106 0 -673.6 + -gamma 5.4 0 #MgCO3 73 - Mg+2 + CO3-2 = MgCO3 - log_k 2.98 + Mg+2 + CO3-2 = MgCO3 + log_k 2.98 delta_h 2.713 kcal - -analytical 0.9910 0.00667 + -analytical 0.991 0.00667 #MgHCO3+ 74 Mg+2 + HCO3- = MgHCO3+ - log_k 1.07 + log_k 1.07 delta_h 0.79 kcal - -analytical -59.215 0.0 2537.455 20.92298 0.0 - -gamma 4.0 0.0 + -analytical -59.215 0 2537.455 20.92298 0 + -gamma 4 0 #MgSO4 75 - Mg+2 + SO4-2 = MgSO4 - log_k 2.37 + Mg+2 + SO4-2 = MgSO4 + log_k 2.37 delta_h 4.55 kcal #CaOH+ 76 - Ca+2 + H2O = CaOH+ + H+ - log_k -12.78 - -gamma 6.0 0.0 + Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 + -gamma 6 0 #CaHCO3+ 77 Ca+2 + HCO3- = CaHCO3+ - log_k 1.106 + log_k 1.106 delta_h 2.69 kcal - -analytical 1209.12 0.31294 -34765.05 -478.782 0.0 - -gamma 6.0 0.0 + -analytical 1209.12 0.31294 -34765.05 -478.782 0 + -gamma 6 0 #CaCO3 78 - Ca+2 + CO3-2 = CaCO3 - log_k 3.224 + Ca+2 + CO3-2 = CaCO3 + log_k 3.224 delta_h 3.545 kcal - -analytical -1228.732 -0.299444 35512.75 485.818 0.0 + -analytical -1228.732 -0.299444 35512.75 485.818 0 #SrHCO3+ 79 - Sr+2 + HCO3- = SrHCO3+ - log_k 1.18 + Sr+2 + HCO3- = SrHCO3+ + log_k 1.18 delta_h 6.05 kcal - -analytical -3.248 0.014867 0.0 0.0 0.0 - -gamma 5.4 0.0 + -analytical -3.248 0.014867 0 0 0 + -gamma 5.4 0 #AlOH+2 80 - Al+3 + H2O = AlOH+2 + H+ - log_k -5.0 + Al+3 + H2O = AlOH+2 + H+ + log_k -5 delta_h 11.49 kcal - -analytical -38.253 0.0 -656.27 14.327 0.0 - -gamma 5.4 0.0 + -analytical -38.253 0 -656.27 14.327 0 + -gamma 5.4 0 #Al(OH)2+ 81 - Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.1 + Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.1 delta_h 26.9 kcal - -analytical 88.5 0.0 -9391.6 -27.121 0.0 - -gamma 5.4 0.0 + -analytical 88.5 0 -9391.6 -27.121 0 + -gamma 5.4 0 #Al(OH)3 336 - Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16.9 + Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16.9 delta_h 39.89 kcal - -analytical 226.374 0.0 -18247.8 -73.597 0.0 + -analytical 226.374 0 -18247.8 -73.597 0 #Al(OH)4- 82 - Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -22.7 + Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -22.7 delta_h 42.3 kcal - -analytical 51.578 0.0 -11168.9 -14.865 0.0 - -gamma 4.5 0.0 + -analytical 51.578 0 -11168.9 -14.865 0 + -gamma 4.5 0 #AlF+2 83 - Al+3 + F- = AlF+2 - log_k 7.0 + Al+3 + F- = AlF+2 + log_k 7 delta_h 1.06 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #AlF2+ 84 - Al+3 + 2F- = AlF2+ - log_k 12.7 + Al+3 + 2 F- = AlF2+ + log_k 12.7 delta_h 1.98 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #AlF3 85 - Al+3 + 3F- = AlF3 - log_k 16.8 + Al+3 + 3 F- = AlF3 + log_k 16.8 delta_h 2.16 kcal #AlF4- 86 - Al+3 + 4F- = AlF4- - log_k 19.4 + Al+3 + 4 F- = AlF4- + log_k 19.4 delta_h 2.2 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #AlSO4+ 87 Al+3 + SO4-2 = AlSO4+ - log_k 3.5 + log_k 3.5 delta_h 2.29 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #Al(SO4)2- 88 - Al+3 + 2SO4-2 = Al(SO4)2- - log_k 5.0 + Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 5 delta_h 3.11 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #HSO4- 89 - H+ + SO4-2 = HSO4- - log_k 1.988 + H+ + SO4-2 = HSO4- + log_k 1.988 delta_h 3.85 kcal - -analytical -56.889 0.006473 2307.9 19.8858 0.0 - -gamma 4.5 0.0 + -analytical -56.889 0.006473 2307.9 19.8858 0 + -gamma 4.5 0 #H2S secondary master species 90 - SO4-2 + 10H+ + 8e- = H2S + 4H2O - log_k 40.644 + SO4-2 + 10 H+ + 8 e- = H2S + 4 H2O + log_k 40.644 delta_h -65.44 kcal #HS- 91 - H2S = HS- + H+ - log_k -6.994 + H2S = HS- + H+ + log_k -6.994 delta_h 5.3 kcal - -analytical 11.17 -0.02386 -3279.0 - -gamma 3.5 0.0 + -analytical 11.17 -0.02386 -3279 + -gamma 3.5 0 #S-2 92 - HS- = S-2 + H+ - log_k -12.918 + HS- = S-2 + H+ + log_k -12.918 delta_h 12.1 kcal - -gamma 5.0 0.0 + -gamma 5 0 #oxy 93 -# 0.5H2O = 0.25O2 + H+ + e- +# 0.5H2O = 0.25O2 + H+ + e- # log_k -20.780 # delta_h 34.157000 kcal #O2 secondary master species - 2H2O = O2 + 4H+ + 4e- - log_k -86.08 + 2 H2O = O2 + 4 H+ + 4 e- + log_k -86.08 delta_h 134.79 kcal #H2 secondary master species 2 H+ + 2 e- = H2 - log_k -3.15 + log_k -3.15 delta_h -1.759 kcal #Fe(OH)2+ 102 - Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -5.67 + Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -5.67 delta_h 17.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #Fe(OH)3 103 - Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -12.56 + Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -12.56 delta_h 24.8 kcal #Fe(OH)4- 104 - Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.6 + Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.6 delta_h 31.9 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #Fe(OH)2 105 - Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.57 + Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + log_k -20.57 delta_h 28.565 kcal #FeH2PO4+ 120 - Fe+2 + H2PO4- = FeH2PO4+ - log_k 2.7 - -gamma 5.4 0.0 + Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + -gamma 5.4 0 #CaPO4- 121 Ca+2 + PO4-3 = CaPO4- - log_k 6.459 + log_k 6.459 delta_h 3.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #CaH2PO4+ 122 Ca+2 + H2PO4- = CaH2PO4+ - log_k 1.408 + log_k 1.408 delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgPO4- 123 Mg+2 + PO4-3 = MgPO4- - log_k 6.589 + log_k 6.589 delta_h 3.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgH2PO4+ 124 Mg+2 + H2PO4- = MgH2PO4+ - log_k 1.513 + log_k 1.513 delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #LiSO4- 126 Li+ + SO4-2 = LiSO4- - log_k 0.64 - -gamma 5.0 0.0 + log_k 0.64 + -gamma 5 0 #N2 secondary master species 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - log_k 207.080 - delta_h -312.130 kcal + log_k 207.08 + delta_h -312.13 kcal #NH4 secondary master species 127 - NO3- + 10H+ + 8e- = NH4+ + 3H2O - log_k 119.077 + NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 delta_h -187.055 kcal #SrOH+ 129 - Sr+2 + H2O = SrOH+ + H+ - log_k -13.29 - -gamma 5.0 0.0 + Sr+2 + H2O = SrOH+ + H+ + log_k -13.29 + -gamma 5 0 #BaOH+ 130 - Ba+2 + H2O = BaOH+ + H+ - log_k -13.47 - -gamma 5.0 0.0 + Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 + -gamma 5 0 #NH4SO4- 131 - NH4+ + SO4-2 = NH4SO4- - log_k 1.11 - -gamma 5.0 0.0 + NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + -gamma 5 0 #SrCO3 135 - Sr+2 + CO3-2 = SrCO3 - log_k 2.81 + Sr+2 + CO3-2 = SrCO3 + log_k 2.81 delta_h 5.22 kcal - -analytical -1.019 0.012826 0.0 0.0 0.0 - -gamma 5.0 0.0 + -analytical -1.019 0.012826 0 0 0 + -gamma 5 0 #O2Sato 136 -# 0.5H2O = 0.25O2(aq) + H+ + e- +# 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -11.385 #CO2 137 -# CO2 (g) + H2O = H2CO3 +# CO2 (g) + H2O = H2CO3 # -1.468 -4.776 108.38650 0.01985076 -6919.530 -40.45154 -669365.0 #FeHPO4 138 Fe+2 + HPO4-2 = FeHPO4 - log_k 3.6 + log_k 3.6 #FeHPO4+ 139 - Fe+3 + HPO4-2 = FeHPO4+ - log_k 5.43 + Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 delta_h 5.76 kcal - -gamma 5.5 0.0 + -gamma 5.5 0 #FeHSO4+ 148 Fe+2 + HSO4- = FeHSO4+ - log_k 1.08 + log_k 1.08 #O2calc 151 -# 0.5H2O = 0.25O2(aq) + H+ + e- +# 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -20.780 # delta_h 33.457 kcal #OH- 152 - H2O = OH- + H+ - log_k -14.0 + H2O = OH- + H+ + log_k -14 delta_h 13.362 kcal - -analytical -283.971 -0.05069842 13323.0 102.24447 -1119669.0 - -gamma 3.5 0.0 + -analytical -283.971 -0.05069842 13323 102.24447 -1119669 + -gamma 3.5 0 #FeH2PO4+2 156 Fe+3 + H2PO4- = FeH2PO4+2 - log_k 5.43 - -gamma 5.4 0.0 + log_k 5.43 + -gamma 5.4 0 #FeHSO4+2 159 - Fe+3 + HSO4- = FeHSO4+2 - log_k 2.48 + Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 #CaF+ 160 - Ca+2 + F- = CaF+ - log_k 0.94 + Ca+2 + F- = CaF+ + log_k 0.94 delta_h 4.12 kcal - -gamma 5.5 0.0 + -gamma 5.5 0 #BF(OH)3- 161 H3BO3 + F- = BF(OH)3- - log_k -0.4 + log_k -0.4 delta_h 1.85 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF2(OH)2- 162 - H3BO3 + H+ + 2F- = BF2(OH)2- + H2O - log_k 7.63 + H3BO3 + H+ + 2 F- = BF2(OH)2- + H2O + log_k 7.63 delta_h 1.618 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF3OH- 163 - H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O - log_k 13.67 + H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + log_k 13.67 delta_h -1.614 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF4- 164 - H3BO3 + 3H+ + 4F- = BF4- + 3H2O - log_k 20.28 + H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + log_k 20.28 delta_h -1.846 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #FeF+2 165 - Fe+3 + F- = FeF+2 - log_k 6.2 + Fe+3 + F- = FeF+2 + log_k 6.2 delta_h 2.7 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeF2+ 166 - Fe+3 + 2F- = FeF2+ - log_k 10.8 + Fe+3 + 2 F- = FeF2+ + log_k 10.8 delta_h 4.8 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeF3 167 - Fe+3 + 3F- = FeF3 - log_k 14.0 + Fe+3 + 3 F- = FeF3 + log_k 14 delta_h 5.4 kcal #CaHSO4+ 168 - Ca+2 + HSO4- = CaHSO4+ - log_k 1.08 + Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 #Mn+3 secondary master species 169 - Mn+2 = Mn+3 + e- - log_k -25.51 + Mn+2 = Mn+3 + e- + log_k -25.51 delta_h 25.8 kcal - -gamma 9.0 0.0 + -gamma 9 0 #MnCl+ 170 - Mn+2 + Cl- = MnCl+ - log_k 0.61 - -gamma 5.0 0.0 + Mn+2 + Cl- = MnCl+ + log_k 0.61 + -gamma 5 0 #MnCl2 171 - Mn+2 + 2Cl- = MnCl2 - log_k 0.25 + Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 #MnCl3- 172 - Mn+2 + 3Cl- = MnCl3- - log_k -0.31 - -gamma 5.0 0.0 + Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 + -gamma 5 0 #MnOH+ 173 - Mn+2 + H2O = MnOH+ + H+ - log_k -10.59 + Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 delta_h 14.4 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Mn(OH)3- 174 - Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - -gamma 5.0 0.0 + Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + log_k -34.8 + -gamma 5 0 #MnF+ 175 - Mn+2 + F- = MnF+ - log_k 0.84 - -gamma 5.0 0.0 + Mn+2 + F- = MnF+ + log_k 0.84 + -gamma 5 0 #MnSO4 176 - Mn+2 + SO4-2 = MnSO4 - log_k 2.25 + Mn+2 + SO4-2 = MnSO4 + log_k 2.25 delta_h 3.37 kcal #Mn(NO3)2 177 - Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 + Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 delta_h -0.396 kcal #MnHCO3+ 178 Mn+2 + HCO3- = MnHCO3+ - log_k 1.95 - -gamma 5.0 0.0 + log_k 1.95 + -gamma 5 0 #MnO4- secondary master species 179 - Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.824 + Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.824 delta_h 176.62 kcal - -gamma 3.0 0.0 + -gamma 3 0 #MnO4-2 secondary master species 180 - Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.44 + Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.44 delta_h 150.02 kcal - -gamma 5.0 0.0 + -gamma 5 0 #SiF6-2 201 - H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O - log_k 30.18 + H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + log_k 30.18 delta_h -16.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 #HF 202 - H+ + F- = HF - log_k 3.18 + H+ + F- = HF + log_k 3.18 delta_h 3.18 kcal - -analytical -2.033 0.012645 429.01 0.0 0.0 + -analytical -2.033 0.012645 429.01 0 0 #HF2- 203 - H+ + 2F- = HF2- - log_k 3.76 + H+ + 2 F- = HF2- + log_k 3.76 delta_h 4.55 kcal - -gamma 3.5 0.0 + -gamma 3.5 0 #CuCl2- 206 # Cu+2 + 2Cl- + e- = CuCl2- # log_k 8.220 # delta_h 1.230 kcal - Cu+ + 2Cl- = CuCl2- - log_k 5.50 + Cu+ + 2 Cl- = CuCl2- + log_k 5.5 delta_h -0.42 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl3-2 207 -# Cu+2 + 3Cl- + e- = CuCl3-2 +# Cu+2 + 3Cl- + e- = CuCl3-2 # log_k 8.420 # delta_h 1.910 kcal - Cu+ + 3Cl- = CuCl3-2 - log_k 5.70 + Cu+ + 3 Cl- = CuCl3-2 + log_k 5.7 delta_h 0.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Cu+ secondary master species 208 - Cu+2 + e- = Cu+ - log_k 2.72 + Cu+2 + e- = Cu+ + log_k 2.72 delta_h 1.65 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #CuCO3 209 - Cu+2 + CO3-2 = CuCO3 - log_k 6.73 + Cu+2 + CO3-2 = CuCO3 + log_k 6.73 #Cu(CO3)2-2 210 - Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 9.83 + Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 9.83 #CuCl+ 211 - Cu+2 + Cl- = CuCl+ - log_k 0.43 + Cu+2 + Cl- = CuCl+ + log_k 0.43 delta_h 8.65 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl2 212 - Cu+2 + 2Cl- = CuCl2 - log_k 0.16 + Cu+2 + 2 Cl- = CuCl2 + log_k 0.16 delta_h 10.56 kcal #CuCl3- 213 - Cu+2 + 3Cl- = CuCl3- - log_k -2.29 + Cu+2 + 3 Cl- = CuCl3- + log_k -2.29 delta_h 13.69 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl4-2 214 - Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 + Cu+2 + 4 Cl- = CuCl4-2 + log_k -4.59 delta_h 17.78 kcal - -gamma 5.0 0.0 + -gamma 5 0 #CuF+ 215 - Cu+2 + F- = CuF+ - log_k 1.26 + Cu+2 + F- = CuF+ + log_k 1.26 delta_h 1.62 kcal #CuOH+ 216 - Cu+2 + H2O = CuOH+ + H+ - log_k -8.0 - -gamma 4.0 0.0 + Cu+2 + H2O = CuOH+ + H+ + log_k -8 + -gamma 4 0 #Cu(OH)2 217 - Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -13.68 + Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -13.68 #Cu(OH)3- 218 - Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.9 + Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.9 #Cu(OH)4-2 219 - Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.6 + Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.6 #Cu2(OH)2+2 220 - 2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.359 + 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + log_k -10.359 delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 0.0 0.0 + -analytical 2.497 0 -3833 0 0 #CuSO4 221 - Cu+2 + SO4-2 = CuSO4 - log_k 2.31 + Cu+2 + SO4-2 = CuSO4 + log_k 2.31 delta_h 1.22 kcal #Cu(HS)3- 222 - Cu+2 + 3HS- = Cu(HS)3- - log_k 25.9 + Cu+2 + 3 HS- = Cu(HS)3- + log_k 25.9 #ZnCl+ 251 - Zn+2 + Cl- = ZnCl+ - log_k 0.43 + Zn+2 + Cl- = ZnCl+ + log_k 0.43 delta_h 7.79 kcal - -gamma 4.0 0.0 + -gamma 4 0 #ZnCl2 252 - Zn+2 + 2Cl- = ZnCl2 - log_k 0.45 + Zn+2 + 2 Cl- = ZnCl2 + log_k 0.45 delta_h 8.5 kcal #ZnCl3- 253 - Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 + Zn+2 + 3 Cl- = ZnCl3- + log_k 0.5 delta_h 9.56 kcal - -gamma 4.0 0.0 + -gamma 4 0 #ZnCl4-2 254 - Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.2 + Zn+2 + 4 Cl- = ZnCl4-2 + log_k 0.2 delta_h 10.96 kcal - -gamma 5.0 0.0 + -gamma 5 0 #ZnF+ 255 - Zn+2 + F- = ZnF+ - log_k 1.15 + Zn+2 + F- = ZnF+ + log_k 1.15 delta_h 2.22 kcal #ZnOH+ 256 - Zn+2 + H2O = ZnOH+ + H+ - log_k -8.96 + Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 delta_h 13.4 kcal #Zn(OH)2 257 - Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -16.9 + Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -16.9 #Zn(OH)3- 258 - Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.4 + Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.4 #Zn(OH)4-2 259 - Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -41.2 + Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -41.2 #ZnOHCl 260 - Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 + Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 #Zn(HS)2 261 - Zn+2 + 2HS- = Zn(HS)2 - log_k 14.94 + Zn+2 + 2 HS- = Zn(HS)2 + log_k 14.94 #Zn(HS)3- 262 - Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 + Zn+2 + 3 HS- = Zn(HS)3- + log_k 16.1 #ZnSO4 263 - Zn+2 + SO4-2 = ZnSO4 - log_k 2.37 + Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 delta_h 1.36 kcal #Zn(SO4)2-2 264 - Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 + Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + log_k 3.28 #CdCl+ 294 - Cd+2 + Cl- = CdCl+ - log_k 1.98 + Cd+2 + Cl- = CdCl+ + log_k 1.98 delta_h 0.59 kcal #CdCl2 295 - Cd+2 + 2Cl- = CdCl2 - log_k 2.6 + Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 delta_h 1.24 kcal #CdCl3- 296 - Cd+2 + 3Cl- = CdCl3- - log_k 2.4 + Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 delta_h 3.9 kcal #CdF+ 297 - Cd+2 + F- = CdF+ - log_k 1.1 + Cd+2 + F- = CdF+ + log_k 1.1 #CdF2 298 - Cd+2 + 2F- = CdF2 - log_k 1.5 + Cd+2 + 2 F- = CdF2 + log_k 1.5 #Cd(CO3)2-2 299 - Cd+2 + 2CO3-2 = Cd(CO3)2-2 - log_k 6.4 + Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + log_k 6.4 #CdOH+ 300 - Cd+2 + H2O = CdOH+ + H+ - log_k -10.08 + Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 delta_h 13.1 kcal #Cd(OH)2 301 - Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.35 + Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.35 #Cd(OH)3- 302 - Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -33.3 + Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -33.3 #Cd(OH)4-2 303 - Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.35 + Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.35 #Cd2OH+3 304 - 2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.39 + 2 Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.39 delta_h 10.9 kcal #CdOHCl 305 - Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 + Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 delta_h 4.355 kcal #CdNO3+ 306 Cd+2 + NO3- = CdNO3+ - log_k 0.4 + log_k 0.4 delta_h -5.2 kcal #CdSO4 307 - Cd+2 + SO4-2 = CdSO4 - log_k 2.46 + Cd+2 + SO4-2 = CdSO4 + log_k 2.46 delta_h 1.08 kcal #CdHS+ 308 - Cd+2 + HS- = CdHS+ - log_k 10.17 + Cd+2 + HS- = CdHS+ + log_k 10.17 #Cd(HS)2 309 - Cd+2 + 2HS- = Cd(HS)2 - log_k 16.53 + Cd+2 + 2 HS- = Cd(HS)2 + log_k 16.53 #Cd(HS)3- 310 - Cd+2 + 3HS- = Cd(HS)3- - log_k 18.71 + Cd+2 + 3 HS- = Cd(HS)3- + log_k 18.71 #Cd(HS)4-2 311 - Cd+2 + 4HS- = Cd(HS)4-2 - log_k 20.9 + Cd+2 + 4 HS- = Cd(HS)4-2 + log_k 20.9 #Fe(SO4)2- 333 - Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.38 + Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 delta_h 4.6 kcal #Fe2(OH)2+4 334 - 2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.95 + 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.95 delta_h 13.5 kcal #Fe3(OH)4+5 335 - 3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.3 + 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.3 delta_h 14.3 kcal #PbCl+ 341 - Pb+2 + Cl- = PbCl+ - log_k 1.6 + Pb+2 + Cl- = PbCl+ + log_k 1.6 delta_h 4.38 kcal #PbCl2 342 - Pb+2 + 2Cl- = PbCl2 - log_k 1.8 + Pb+2 + 2 Cl- = PbCl2 + log_k 1.8 delta_h 1.08 kcal #PbCl3- 343 - Pb+2 + 3Cl- = PbCl3- - log_k 1.7 + Pb+2 + 3 Cl- = PbCl3- + log_k 1.7 delta_h 2.17 kcal #PbCl4-2 344 - Pb+2 + 4Cl- = PbCl4-2 - log_k 1.38 + Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.38 delta_h 3.53 kcal #Pb(CO3)2-2 345 - Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 10.64 + Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.64 #PbF+ 346 - Pb+2 + F- = PbF+ - log_k 1.25 + Pb+2 + F- = PbF+ + log_k 1.25 #PbF2 347 - Pb+2 + 2F- = PbF2 - log_k 2.56 + Pb+2 + 2 F- = PbF2 + log_k 2.56 #PbF3- 348 - Pb+2 + 3F- = PbF3- - log_k 3.42 + Pb+2 + 3 F- = PbF3- + log_k 3.42 #PbF4-2 349 - Pb+2 + 4F- = PbF4-2 - log_k 3.1 + Pb+2 + 4 F- = PbF4-2 + log_k 3.1 #PbOH+ 350 - Pb+2 + H2O = PbOH+ + H+ - log_k -7.71 + Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 #Pb(OH)2 351 - Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.12 + Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.12 #Pb(OH)3- 352 - Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.06 + Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.06 #Pb2OH+3 353 - 2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.36 + 2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 #PbNO3+ 354 Pb+2 + NO3- = PbNO3+ - log_k 1.17 + log_k 1.17 #PbSO4 355 - Pb+2 + SO4-2 = PbSO4 - log_k 2.75 + Pb+2 + SO4-2 = PbSO4 + log_k 2.75 #Pb(HS)2 356 - Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 + Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.27 #Pb(HS)3- 357 - Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 + Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.57 #Pb3(OH)4+2 358 - 3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.88 + 3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + log_k -23.88 delta_h 26.5 kcal #FeF+ 359 - Fe+2 + F- = FeF+ - log_k 1.0 + Fe+2 + F- = FeF+ + log_k 1 #AlHSO4+2 397 - Al+3 + HSO4- = AlHSO4+2 - log_k 0.46 + Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 #NO2 secondary master species 400 - NO3- + 2H+ + 2e- = NO2- + H2O - log_k 28.57 + NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.57 delta_h -43.76 kcal #NiBr+ 403 - Ni+2 + Br- = NiBr+ - log_k 0.5 + Ni+2 + Br- = NiBr+ + log_k 0.5 #NiCl+ 404 - Ni+2 + Cl- = NiCl+ - log_k 0.4 + Ni+2 + Cl- = NiCl+ + log_k 0.4 #NiF+ 405 - Ni+2 + F- = NiF+ - log_k 1.3 + Ni+2 + F- = NiF+ + log_k 1.3 #NiOH+ 406 - Ni+2 + H2O = NiOH+ + H+ - log_k -9.86 + Ni+2 + H2O = NiOH+ + H+ + log_k -9.86 delta_h 12.42 kcal #Ni(OH)2 407 - Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -19.0 + Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ + log_k -19 #Ni(OH)3- 408 - Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -30.0 + Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ + log_k -30 #NiSO4 409 - Ni+2 + SO4-2 = NiSO4 - log_k 2.29 + Ni+2 + SO4-2 = NiSO4 + log_k 2.29 delta_h 1.52 kcal #AgBr 421 Ag+ + Br- = AgBr - log_k 4.24 + log_k 4.24 #AgBr2- 422 - Ag+ + 2Br- = AgBr2- - log_k 7.28 + Ag+ + 2 Br- = AgBr2- + log_k 7.28 #AgCl 423 Ag+ + Cl- = AgCl - log_k 3.27 + log_k 3.27 delta_h -2.68 kcal #AgCl2- 424 - Ag+ + 2Cl- = AgCl2- - log_k 5.27 + Ag+ + 2 Cl- = AgCl2- + log_k 5.27 delta_h -3.93 kcal #AgCl3-2 425 - Ag+ + 3Cl- = AgCl3-2 - log_k 5.29 + Ag+ + 3 Cl- = AgCl3-2 + log_k 5.29 #AgCl4-3 426 - Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 + Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 #AgF 427 Ag+ + F- = AgF - log_k 0.36 + log_k 0.36 delta_h -2.83 kcal #AgHS 428 - Ag+ + HS- = AgHS - log_k 14.05 + Ag+ + HS- = AgHS + log_k 14.05 #Ag(HS)2- 429 - Ag+ + 2HS- = Ag(HS)2- - log_k 18.45 + Ag+ + 2 HS- = Ag(HS)2- + log_k 18.45 #AgI 430 Ag+ + I- = AgI - log_k 6.6 + log_k 6.6 #AgI2- 431 - Ag+ + 2I- = AgI2- - log_k 10.68 + Ag+ + 2 I- = AgI2- + log_k 10.68 #AgOH 432 - Ag+ + H2O = AgOH + H+ - log_k -12.0 + Ag+ + H2O = AgOH + H+ + log_k -12 #Ag(OH)2- 433 - Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24.0 + Ag+ + 2 H2O = Ag(OH)2- + 2 H+ + log_k -24 #AgSO4- 434 Ag+ + SO4-2 = AgSO4- - log_k 1.29 + log_k 1.29 delta_h 1.49 kcal #AgNO3 435 Ag+ + NO3- = AgNO3 - log_k -0.29 + log_k -0.29 #Ag(NO2)2- 436 - Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.22 + Ag+ + 2 NO2- = Ag(NO2)2- + log_k 2.22 #ZnBr+ 447 - Zn+2 + Br- = ZnBr+ - log_k -0.58 + Zn+2 + Br- = ZnBr+ + log_k -0.58 #ZnBr2 448 - Zn+2 + 2Br- = ZnBr2 - log_k -0.98 + Zn+2 + 2 Br- = ZnBr2 + log_k -0.98 #ZnI+ 449 - Zn+2 + I- = ZnI+ - log_k -2.91 + Zn+2 + I- = ZnI+ + log_k -2.91 #ZnI2 450 - Zn+2 + 2I- = ZnI2 - log_k -1.69 + Zn+2 + 2 I- = ZnI2 + log_k -1.69 #CdBr+ 451 - Cd+2 + Br- = CdBr+ - log_k 2.17 + Cd+2 + Br- = CdBr+ + log_k 2.17 delta_h -0.81 kcal #CdBr2 452 - Cd+2 + 2Br- = CdBr2 - log_k 2.9 + Cd+2 + 2 Br- = CdBr2 + log_k 2.9 #CdI+ 453 - Cd+2 + I- = CdI+ - log_k 2.15 + Cd+2 + I- = CdI+ + log_k 2.15 delta_h -2.37 kcal #CdI2 454 - Cd+2 + 2I- = CdI2 - log_k 3.59 + Cd+2 + 2 I- = CdI2 + log_k 3.59 #PbBr+ 455 - Pb+2 + Br- = PbBr+ - log_k 1.77 + Pb+2 + Br- = PbBr+ + log_k 1.77 delta_h 2.88 kcal #PbBr2 456 - Pb+2 + 2Br- = PbBr2 - log_k 1.44 + Pb+2 + 2 Br- = PbBr2 + log_k 1.44 #PbI+ 457 - Pb+2 + I- = PbI+ - log_k 1.94 + Pb+2 + I- = PbI+ + log_k 1.94 #PbI2 458 - Pb+2 + 2I- = PbI2 - log_k 3.2 + Pb+2 + 2 I- = PbI2 + log_k 3.2 #PbCO3 468 - Pb+2 + CO3-2 = PbCO3 - log_k 7.24 + Pb+2 + CO3-2 = PbCO3 + log_k 7.24 #Pb(OH)4-2 469 - Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.7 + Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.7 #Pb(SO4)2-2 470 - Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 + Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 #AgBr3-2 473 - Ag+ + 3Br- = AgBr3-2 - log_k 8.71 + Ag+ + 3 Br- = AgBr3-2 + log_k 8.71 #AgI3-2 474 - Ag+ + 3I- = AgI3-2 - log_k 13.37 + Ag+ + 3 I- = AgI3-2 + log_k 13.37 delta_h -27.03 kcal #AgI4-3 475 - Ag+ + 4I- = AgI4-3 - log_k 14.08 + Ag+ + 4 I- = AgI4-3 + log_k 14.08 #Fe(HS)2 476 - Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 + Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 #Fe(HS)3- 477 - Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 + Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 #H2AsO3- 478 H3AsO3 = H2AsO3- + H+ - log_k -9.15 - delta_h 27.54 kJ + log_k -9.15 + delta_h 27.54 kJ #HAsO3-2 479 - H3AsO3 = HAsO3-2 + 2H+ - log_k -23.85 - delta_h 59.41 kJ + H3AsO3 = HAsO3-2 + 2 H+ + log_k -23.85 + delta_h 59.41 kJ #AsO3-3 480 - H3AsO3 = AsO3-3 + 3H+ - log_k -39.55 - delta_h 84.73 kJ + H3AsO3 = AsO3-3 + 3 H+ + log_k -39.55 + delta_h 84.73 kJ #H4AsO3+ 481 - H3AsO3 + H+ = H4AsO3+ - log_k -0.305 + H3AsO3 + H+ = H4AsO3+ + log_k -0.305 #H2AsO4- 482 H3AsO4 = H2AsO4- + H+ - log_k -2.3 - delta_h -7.066 kJ + log_k -2.3 + delta_h -7.066 kJ #HAsO4-2 483 - H3AsO4 = HAsO4-2 + 2H+ - log_k -9.46 - delta_h -3.846 kJ + H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.46 + delta_h -3.846 kJ #AsO43- 484 - H3AsO4 = AsO4-3 + 3H+ - log_k -21.11 - delta_h 14.354 kJ + H3AsO4 = AsO4-3 + 3 H+ + log_k -21.11 + delta_h 14.354 kJ #As3 secondary master species 487 H3AsO4 + H2 = H3AsO3 + H2O - log_k 22.5 - delta_h -117.480344 kJ + log_k 22.5 + delta_h -117.480344 kJ #As3S4(HS)-2 631 - 3H3AsO3 + 6HS- + 5H+ = As3S4(HS)2- + 9H2O - log_k 72.314 - -gamma 5.0 0.0 + 3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O + log_k 72.314 + -gamma 5 0 #AsS(OH)(HS)- 637 - H3AsO3 + 2HS- + H+ = AsS(OH)(HS)- + 2H2O - log_k 18.038 - -gamma 5.0 0.0 + H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O + log_k 18.038 + -gamma 5 0 # -# TURNING OFF CHECKING FOR EQUATION BALANCE FOR +# TURNING OFF CHECKING FOR EQUATION BALANCE FOR # POLYSULFIDES # @@ -1406,73 +1410,73 @@ SOLUTION_SPECIES # Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S # log_k 5.382 # -no_check -# -mass_balance CuS(-2)9 +# -mass_balance CuS(-2)9 # -gamma 25.0 0.0 #As3/As5 487 -# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- +# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- # log_k -18.897 # delta_h 30.015 kcal #S2-2 502 - HS- = S2-2 + H+ # (lhs) +S - log_k -14.528 + HS- = S2-2 + H+ # (lhs) +S + log_k -14.528 delta_h 11.4 kcal -no_check - -mass_balance S(-2)2 - -gamma 6.5 0.0 + -mass_balance S(-2)2 + -gamma 6.5 0 #S3-2 503 - HS- = S3-2 + H+ # (lhs) +2S - log_k -13.282 + HS- = S3-2 + H+ # (lhs) +2S + log_k -13.282 delta_h 10.4 kcal -no_check - -mass_balance S(-2)3 - -gamma 8.0 0.0 + -mass_balance S(-2)3 + -gamma 8 0 #S4-2 504 - HS- = S4-2 + H+ # (lhs) +3S - log_k -9.829 + HS- = S4-2 + H+ # (lhs) +3S + log_k -9.829 delta_h 9.7 kcal -no_check - -mass_balance S(-2)4 - -gamma 10.0 0.0 + -mass_balance S(-2)4 + -gamma 10 0 #S5-2 505 - HS- = S5-2 + H+ # (lhs) +4S - log_k -9.595 + HS- = S5-2 + H+ # (lhs) +4S + log_k -9.595 delta_h 9.3 kcal -no_check - -mass_balance S(-2)5 - -gamma 12.0 0.0 + -mass_balance S(-2)5 + -gamma 12 0 #S6-2 506 - HS- = S6-2 + H+ # (lhs) +5S - log_k -9.881 + HS- = S6-2 + H+ # (lhs) +5S + log_k -9.881 -no_check - -mass_balance S(-2)6 - -gamma 14.0 0.0 + -mass_balance S(-2)6 + -gamma 14 0 #Ag(S4)2-3 507 - Ag+ + 2HS- = Ag(S4)2-3 + 2H+ # (lhs) +6S - log_k 0.991 + Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ # (lhs) +6S + log_k 0.991 -no_check - -mass_balance AgS(-2)8 - -gamma 22.0 0.0 + -mass_balance AgS(-2)8 + -gamma 22 0 #Ag(S4)S5-3 508 - Ag+ + 2HS- = Ag(S4)S5-3 + 2H+ # (lhs) +7S - log_k 0.68 + Ag+ + 2 HS- = Ag(S4)S5-3 + 2 H+ # (lhs) +7S + log_k 0.68 -no_check - -mass_balance AgS(-2)9 - -gamma 24.0 0.0 + -mass_balance AgS(-2)9 + -gamma 24 0 #AgHS(S4)-2 509 # (lhs) +3S - Ag+ + 2HS- = AgHS(S4)-2 + H+ - log_k 10.43 + Ag+ + 2 HS- = AgHS(S4)-2 + H+ + log_k 10.43 -no_check - -mass_balance AgHS(-2)5 - -gamma 15.0 0.0 + -mass_balance AgHS(-2)5 + -gamma 15 0 # # END OF POLYSULFIDES @@ -1480,99 +1484,99 @@ SOLUTION_SPECIES #CuHCO3+ 510 Cu+2 + HCO3- = CuHCO3+ - log_k 2.7 + log_k 2.7 #ZnHCO3+ 511 Zn+2 + HCO3- = ZnHCO3+ - log_k 2.1 + log_k 2.1 #ZnCO3 512 - Zn+2 + CO3-2 = ZnCO3 - log_k 5.3 + Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 #Zn(CO3)2-2 513 - Zn+2 + 2CO3-2 = Zn(CO3)2-2 - log_k 9.63 + Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + log_k 9.63 #CdHCO3 514 Cd+2 + HCO3- = CdHCO3+ - log_k 1.5 + log_k 1.5 #CdCO3 515 - Cd+2 + CO3-2 = CdCO3 - log_k 2.9 + Cd+2 + CO3-2 = CdCO3 + log_k 2.9 #Cd(SO4)2-2 516 - Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 + Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.5 #PbHCO3+ 517 Pb+2 + HCO3- = PbHCO3+ - log_k 2.9 + log_k 2.9 #NiCl2 518 - Ni+2 + 2Cl- = NiCl2 - log_k 0.96 + Ni+2 + 2 Cl- = NiCl2 + log_k 0.96 #NiHCO3+ 519 Ni+2 + HCO3- = NiHCO3+ - log_k 2.14 + log_k 2.14 #NiCO3 520 - Ni+2 + CO3-2 = NiCO3 - log_k 6.87 + Ni+2 + CO3-2 = NiCO3 + log_k 6.87 #Ni(CO3)2-2 521 - Ni+2 + 2CO3-2 = Ni(CO3)2-2 - log_k 10.11 + Ni+2 + 2 CO3-2 = Ni(CO3)2-2 + log_k 10.11 #Ni(SO4)2-2 522 - Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 1.02 + Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 1.02 #HFulvate 523 - H+ + Fulvate-2 = HFulvate- - log_k 4.27 + H+ + Fulvate-2 = HFulvate- + log_k 4.27 #HHumate 524 - H+ + Humate-2 = HHumate- - log_k 4.27 + H+ + Humate-2 = HHumate- + log_k 4.27 #FeFulvate 525 - Fe+3 + Fulvate-2 = FeFulvate+ - log_k 9.4 + Fe+3 + Fulvate-2 = FeFulvate+ + log_k 9.4 #FeHumate 526 - Fe+3 + Humate-2 = FeHumate+ - log_k 9.4 + Fe+3 + Humate-2 = FeHumate+ + log_k 9.4 #CuFulvate 527 Cu+2 + Fulvate-2 = CuFulvate - log_k 6.2 + log_k 6.2 #CuHumate 528 Cu+2 + Humate-2 = CuHumate - log_k 6.2 + log_k 6.2 #CdFulvate 529 Cd+2 + Fulvate-2 = CdFulvate - log_k 3.5 + log_k 3.5 #CdHumate 530 Cd+2 + Humate-2 = CdHumate - log_k 3.5 + log_k 3.5 #AgFulvate 531 - Ag+ + Fulvate-2 = AgFulvate- - log_k 2.4 + Ag+ + Fulvate-2 = AgFulvate- + log_k 2.4 #AgHumate 532 - Ag+ + Humate-2 = AgHumate- - log_k 2.4 + Ag+ + Humate-2 = AgHumate- + log_k 2.4 #H2F2 537 - 2H+ + 2F- = H2F2 - log_k 6.768 + 2 H+ + 2 F- = H2F2 + log_k 6.768 #peS/H2S 538 # S + 2H+ + 2e- = H2S @@ -1580,1969 +1584,1969 @@ SOLUTION_SPECIES #NaF 540 Na+ + F- = NaF - log_k -0.24 + log_k -0.24 #FeCl+ 542 - Fe+2 + Cl- = FeCl+ - log_k 0.14 - -gamma 5.0 0.0 + Fe+2 + Cl- = FeCl+ + log_k 0.14 + -gamma 5 0 #BaSO4 543 - Ba+2 + SO4-2 = BaSO4 - log_k 2.7 + Ba+2 + SO4-2 = BaSO4 + log_k 2.7 #HSe- secondary master species 549 - SeO3-2 + 7H+ + 6e- = HSe- + 3H2O - log_k 42.514 + SeO3-2 + 7 H+ + 6 e- = HSe- + 3 H2O + log_k 42.514 #H2Se 544 - HSe- + H+ = H2Se - log_k 3.8 + HSe- + H+ = H2Se + log_k 3.8 delta_h -5.3 kcal #SeO3-2 secondary master species 548 - SeO4-2 + 2H+ + 2e- = SeO3-2 + H2O - log_k 30.256 + SeO4-2 + 2 H+ + 2 e- = SeO3-2 + H2O + log_k 30.256 #H2SeO3 545 - SeO3-2 + 2H+ = H2SeO3 - log_k 11.25 + SeO3-2 + 2 H+ = H2SeO3 + log_k 11.25 #HSeO3- 546 SeO3-2 + H+ = HSeO3- - log_k 8.5 + log_k 8.5 #HSeO4- 547 SeO4-2 + H+ = HSeO4- - log_k 1.66 + log_k 1.66 delta_h 4.91 kcal #Se4/Se6 548 -# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- +# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- # -30.256 0.0 #Se4/Se-2 549 -# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O +# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O # 42.514 0.0 #As3/As 557 -# H3AsO3 + 3H+ + 3e- = As + 3H2O +# H3AsO3 + 3H+ + 3e- = As + 3H2O # 12.170 0.0 #FeHCO3+ 558 Fe+2 + HCO3- = FeHCO3+ - log_k 2.0 + log_k 2 #FeCO3 559 - Fe+2 + CO3-2 = FeCO3 - log_k 4.38 + Fe+2 + CO3-2 = FeCO3 + log_k 4.38 #MnCO3 560 - Mn+2 + CO3-2 = MnCO3 - log_k 4.9 + Mn+2 + CO3-2 = MnCO3 + log_k 4.9 #BaHCO3+ 561 Ba+2 + HCO3- = BaHCO3+ - log_k 0.982 + log_k 0.982 delta_h 5.56 kcal - -analytical -3.0938 0.013669 0.0 0.0 0.0 + -analytical -3.0938 0.013669 0 0 0 #BaCO3 562 - Ba+2 + CO3-2 = BaCO3 - log_k 2.71 + Ba+2 + CO3-2 = BaCO3 + log_k 2.71 delta_h 3.55 kcal - -analytical 0.113 0.008721 0.0 0.0 0.0 + -analytical 0.113 0.008721 0 0 0 #SrSO4 563 - Sr+2 + SO4-2 = SrSO4 - log_k 2.29 + Sr+2 + SO4-2 = SrSO4 + log_k 2.29 delta_h 2.08 kcal #U+4 secondary master species 565 - UO2+2 + 4H+ + 2e- = U+4 + 2H2O - log_k 9.04 + UO2+2 + 4 H+ + 2 e- = U+4 + 2 H2O + log_k 9.04 delta_h -34.43 kcal #U+3 secondary master species 566 - U+4 + e- = U+3 - log_k -8.796 + U+4 + e- = U+3 + log_k -8.796 delta_h 24.4 kcal #UOH+3 567 - U+4 + H2O = UOH+3 + H+ - log_k -0.54 + U+4 + H2O = UOH+3 + H+ + log_k -0.54 delta_h 11.21 kcal #U(OH)2+2 568 - U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 + U+4 + 2 H2O = U(OH)2+2 + 2 H+ + log_k -2.27 delta_h 17.73 kcal #U(OH)3+ 569 - U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 + U+4 + 3 H2O = U(OH)3+ + 3 H+ + log_k -4.935 delta_h 22.645 kcal #U(OH)4 570 - U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 + U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.498 delta_h 24.76 kcal #U6(OH)15+9 572 - 6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.2 + 6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ + log_k -17.2 #UF+3 578 - U+4 + F- = UF+3 - log_k 9.3 + U+4 + F- = UF+3 + log_k 9.3 delta_h -1.3 kcal #UF2+2 579 - U+4 + 2F- = UF2+2 - log_k 16.22 + U+4 + 2 F- = UF2+2 + log_k 16.22 delta_h -0.8 kcal #UF3+ 580 - U+4 + 3F- = UF3+ - log_k 21.6 + U+4 + 3 F- = UF3+ + log_k 21.6 delta_h 0.1 kcal #UF4 581 - U+4 + 4F- = UF4 - log_k 25.5 + U+4 + 4 F- = UF4 + log_k 25.5 delta_h -0.87 kcal #UF5- 582 - U+4 + 5F- = UF5- - log_k 27.01 + U+4 + 5 F- = UF5- + log_k 27.01 delta_h 4.85 kcal #UF6-2 583 - U+4 + 6F- = UF6-2 - log_k 29.1 + U+4 + 6 F- = UF6-2 + log_k 29.1 delta_h 3.3 kcal #UCl+3 586 - U+4 + Cl- = UCl+3 - log_k 1.72 + U+4 + Cl- = UCl+3 + log_k 1.72 delta_h -4.54 kcal #USO4+2 587 - U+4 + SO4-2 = USO4+2 - log_k 6.58 + U+4 + SO4-2 = USO4+2 + log_k 6.58 delta_h 1.9 kcal #U(SO4)2 588 - U+4 + 2SO4-2 = U(SO4)2 - log_k 10.5 + U+4 + 2 SO4-2 = U(SO4)2 + log_k 10.5 delta_h 7.8 kcal #U(CO3)4-4 589 - U+4 + 4CO3-2 = U(CO3)4-4 - log_k 32.9 + U+4 + 4 CO3-2 = U(CO3)4-4 + log_k 32.9 #U(CO3)5-6 590 - U+4 + 5CO3-2 = U(CO3)5-6 - log_k 34.0 - delta_h 20.0 kcal + U+4 + 5 CO3-2 = U(CO3)5-6 + log_k 34 + delta_h 20 kcal #UO2+ secondary master species 595 - UO2+2 + e- = UO2+ - log_k 1.49 + UO2+2 + e- = UO2+ + log_k 1.49 delta_h -3.3 kcal #UO2OH+ 596 - UO2+2 + H2O = UO2OH+ + H+ - log_k -5.2 + UO2+2 + H2O = UO2OH+ + H+ + log_k -5.2 delta_h 11.015 kcal #(UO2)2(OH)2+2 597 - 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.62 + 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + log_k -5.62 delta_h 10.23 kcal #(UO2)3(OH)5+ 598 - 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.55 + 3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ + log_k -15.55 delta_h 25.075 kcal #UO2CO3 603 - UO2+2 + CO3-2 = UO2CO3 - log_k 9.63 + UO2+2 + CO3-2 = UO2CO3 + log_k 9.63 delta_h 1.2 kcal #UO2(CO3)2-2 604 - UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 17.0 + UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 17 delta_h 4.42 kcal #UO2(CO3)3-4 605 - UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.63 + UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.63 delta_h -9.13 kcal #UO2F+ 607 - UO2+2 + F- = UO2F+ - log_k 5.09 + UO2+2 + F- = UO2F+ + log_k 5.09 delta_h 0.41 kcal #UO2F2 608 - UO2+2 + 2F- = UO2F2 - log_k 8.62 + UO2+2 + 2 F- = UO2F2 + log_k 8.62 delta_h 0.5 kcal #UO2F3- 609 - UO2+2 + 3F- = UO2F3- - log_k 10.9 + UO2+2 + 3 F- = UO2F3- + log_k 10.9 delta_h 0.56 kcal #UO2F4-2 610 - UO2+2 + 4F- = UO2F4-2 - log_k 11.7 + UO2+2 + 4 F- = UO2F4-2 + log_k 11.7 delta_h 0.07 kcal #UO2Cl+ 611 - UO2+2 + Cl- = UO2Cl+ - log_k 0.17 + UO2+2 + Cl- = UO2Cl+ + log_k 0.17 delta_h 1.9 kcal #UO2SO4 612 - UO2+2 + SO4-2 = UO2SO4 - log_k 3.15 + UO2+2 + SO4-2 = UO2SO4 + log_k 3.15 delta_h 4.7 kcal #UO2(SO4)2-2 613 - UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.14 + UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.14 delta_h 8.4 kcal #UO2HPO4 614 - UO2+2 + PO4-3 + H+ = UO2HPO4 - log_k 20.21 + UO2+2 + PO4-3 + H+ = UO2HPO4 + log_k 20.21 delta_h -2.1 kcal #UO2(HPO4)2-2 615 - UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 43.441 + UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 + log_k 43.441 delta_h -11.8 kcal #UO2H2PO4+ 616 - UO2+2 + PO4-3 + 2H+ = UO2H2PO4+ - log_k 22.87 + UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+ + log_k 22.87 delta_h -3.7 kcal #UO2H2PO4)2 617 - UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.38 + UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 + log_k 44.38 delta_h -16.5 kcal #UO2H2PO4)3- 618 - UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 + UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- + log_k 66.245 delta_h -28.6 kcal #UBr+3 633 - U+4 + Br- = UBr+3 - log_k 1.5 + U+4 + Br- = UBr+3 + log_k 1.5 #UI+3 634 - U+4 + I- = UI+3 - log_k 1.3 + U+4 + I- = UI+3 + log_k 1.3 #UNO3+3 635 - U+4 + NO3- = UNO3+3 - log_k 1.47 + U+4 + NO3- = UNO3+3 + log_k 1.47 #U(NO3)2+2 636 - U+4 + 2NO3- = U(NO3)2+2 - log_k 2.3 + U+4 + 2 NO3- = U(NO3)2+2 + log_k 2.3 #UO2(OH)3- 638 - UO2+2 + 3H2O = UO2(OH)3- + 3H+ - log_k -19.2 + UO2+2 + 3 H2O = UO2(OH)3- + 3 H+ + log_k -19.2 #UO2(OH)4-2 639 - UO2+2 + 4H2O = UO2(OH)4-2 + 4H+ - log_k -33.0 + UO2+2 + 4 H2O = UO2(OH)4-2 + 4 H+ + log_k -33 #(UO2)2OH+3 640 - 2UO2+2 + H2O = (UO2)2OH+3 + H+ - log_k -2.7 + 2 UO2+2 + H2O = (UO2)2OH+3 + H+ + log_k -2.7 #(UO2)3(OH)4+2 641 - 3UO2+2 + 4H2O = (UO2)3(OH)4+2 + 4H+ - log_k -11.9 + 3 UO2+2 + 4 H2O = (UO2)3(OH)4+2 + 4 H+ + log_k -11.9 #(UO2)3(OH)7- 642 - 3UO2+2 + 7H2O = (UO2)3(OH)7- + 7H+ - log_k -31.0 + 3 UO2+2 + 7 H2O = (UO2)3(OH)7- + 7 H+ + log_k -31 #(UO2)4(OH)7+ 643 - 4UO2+2 + 7H2O = (UO2)4(OH)7+ + 7H+ - log_k -21.9 + 4 UO2+2 + 7 H2O = (UO2)4(OH)7+ + 7 H+ + log_k -21.9 #UO2Cl2 644 - UO2+2 + 2Cl- = UO2Cl2 - log_k -1.1 + UO2+2 + 2 Cl- = UO2Cl2 + log_k -1.1 delta_h 3.6 kcal #UO2Br+ 645 - UO2+2 + Br- = UO2Br+ - log_k 0.22 + UO2+2 + Br- = UO2Br+ + log_k 0.22 #UO2NO3+ 646 - UO2+2 + NO3- = UO2NO3+ - log_k 0.3 + UO2+2 + NO3- = UO2NO3+ + log_k 0.3 #UO2H3PO4+2 647 - UO2+2 + PO4-3 + 3H+ = UO2H3PO4+2 - log_k 22.813 + UO2+2 + PO4-3 + 3 H+ = UO2H3PO4+2 + log_k 22.813 #(UO2)3(CO3)6-6 648 - 3UO2+2 + 6CO3-2 = (UO2)3(CO3)6-6 - log_k 54.0 + 3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6 + log_k 54 #UO2PO4- 649 UO2+2 + PO4-3 = UO2PO4- - log_k 13.69 + log_k 13.69 #UO2(CO3)3-5 650 -# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 +# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 # log_k 8.920 - UO2+ + 3CO3-2 = UO2(CO3)3-5 - log_k 7.43 + UO2+ + 3 CO3-2 = UO2(CO3)3-5 + log_k 7.43 delta_h 3.33 kcal PHASES H2O(g) H2O = H2O - log_k 1.51 - delta_h -44.03 kJ + log_k 1.51 + delta_h -44.03 kJ # Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978) -Siderite(d)(3) 9 - FeCO3 = Fe+2 + CO3-2 - log_k -10.45 +Siderite(d)(3) 9 + FeCO3 = Fe+2 + CO3-2 + log_k -10.45 -Magnesite 10 - MgCO3 = Mg+2 + CO3-2 - log_k -8.029 +Magnesite 10 + MgCO3 = Mg+2 + CO3-2 + log_k -8.029 delta_h -6.169 kcal -Dolomite(d) 11 - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -16.54 +Dolomite(d) 11 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -16.54 delta_h -11.09 kcal -Calcite 12 - CaCO3 = Ca+2 + CO3-2 - log_k -8.48 +Calcite 12 + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 delta_h -2.297 kcal - -analytical -171.9065 -0.077993 2839.319 71.595 0.0 + -analytical -171.9065 -0.077993 2839.319 71.595 0 -Anhydrite 17 - CaSO4 = Ca+2 + SO4-2 - log_k -4.36 +Anhydrite 17 + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 delta_h -1.71 kcal - -analytical 197.52 0.0 -8669.8 -69.835 0.0 + -analytical 197.52 0 -8669.8 -69.835 0 -Gypsum 18 - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O - log_k -4.58 +Gypsum 18 + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.58 delta_h -0.109 kcal - -analytical 68.2401 0.0 -3221.51 -25.0627 0.0 + -analytical 68.2401 0 -3221.51 -25.0627 0 -Brucite 19 - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.84 +Brucite 19 + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.84 delta_h -27.1 kcal -Chrysotile 20 - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.2 +Chrysotile 20 + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.2 delta_h -46.8 kcal - -analytical 13.248 0.0 10217.1 -6.1894 0.0 + -analytical 13.248 0 10217.1 -6.1894 0 -Aragonite 21 - CaCO3 = Ca+2 + CO3-2 - log_k -8.336 +Aragonite 21 + CaCO3 = Ca+2 + CO3-2 + log_k -8.336 delta_h -2.589 kcal - -analytical -171.9773 -0.077993 2903.293 71.595 0.0 + -analytical -171.9773 -0.077993 2903.293 71.595 0 -Forsterite 27 - Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 - log_k 28.306 +Forsterite 27 + Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 + log_k 28.306 delta_h -48.578 kcal -Diopside 28 - CaMgSi2O6 + 4H+ + 2H2O = Ca+2 + Mg+2 + 2H4SiO4 - log_k 19.894 +Diopside 28 + CaMgSi2O6 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4 + log_k 19.894 delta_h -32.348 kcal -Clinoenstatite 29 - MgSiO3 + 2H+ + H2O = Mg+2 + H4SiO4 - log_k 11.342 +Clinoenstatite 29 + MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4 + log_k 11.342 delta_h -20.049 kcal -Tremolite 31 - Ca2Mg5Si8O22(OH)2+14H+ +8H2O = 2Ca+2 +5Mg+2 +8H4SiO4 - log_k 56.574 +Tremolite 31 + Ca2Mg5Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4 + log_k 56.574 delta_h -96.853 kcal -Sepiolite 36 - Mg2Si3O7.5OH:3H2O+0.5H2O+4H+ = 2Mg+2 +3H4SiO4 - log_k 15.76 +Sepiolite 36 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 15.76 delta_h -10.7 kcal -Talc 37 - Mg3Si4O10(OH)2+4H2O+6H+=3Mg+2 +4H4SiO4 - log_k 21.399 +Talc 37 + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + log_k 21.399 delta_h -46.352 kcal -Hydromagnesite 38 - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.762 +Hydromagnesite 38 + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.762 delta_h -52.244 kcal -Adularia 39 - KAlSi3O8 + 8H2O = K+ + Al(OH)4- + 3H4SiO4 - log_k -20.573 +Adularia 39 + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + log_k -20.573 delta_h 30.82 kcal -Albite 40 - NaAlSi3O8 + 8H2O = Na+ + Al(OH)4- + 3H4SiO4 - log_k -18.002 +Albite 40 + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + log_k -18.002 delta_h 25.896 kcal -Anorthite 41 - CaAl2Si2O8 + 8H2O = Ca+2 + 2Al(OH)4- + 2H4SiO4 - log_k -19.714 +Anorthite 41 + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + log_k -19.714 delta_h 11.58 kcal -Analcime 42 - NaAlSi2O6:H2O + 5H2O = Na+ + Al(OH)4- + 2H4SiO4 - log_k -12.701 +Analcime 42 + NaAlSi2O6:H2O + 5 H2O = Na+ + Al(OH)4- + 2 H4SiO4 + log_k -12.701 delta_h 18.206 kcal -Kmica 43 - KAl3Si3O10(OH)2+10H+=K+ +3Al+3 +3H4SiO4 - log_k 12.703 +Kmica 43 + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + log_k 12.703 delta_h -59.376 kcal -Phlogopite 44 - KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 - log_k 43.3 - delta_h -42.30 kcal +Phlogopite 44 + KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4 + log_k 43.3 + delta_h -42.3 kcal -Illite 45 - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ +0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - log_k -40.267 +Illite 45 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + log_k -40.267 delta_h 54.684 kcal -Kaolinite 46 - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 7.435 +Kaolinite 46 + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 7.435 delta_h -35.3 kcal -Halloysite 47 - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 12.498 - delta_h -39.920 kcal +Halloysite 47 + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 12.498 + delta_h -39.92 kcal -Beidellite 48 - (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12H2O = 0.11Na+ + 0.11K+ + 0.055Mg+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ - log_k -45.272 +Beidellite 48 + (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12 H2O = 0.11 Na+ + 0.11 K+ + 0.055 Mg+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.272 delta_h 60.355 kcal -Chlorite14A 49 - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - log_k 68.38 +Chlorite14A 49 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + log_k 68.38 delta_h -151.494 kcal -Alunite 50 - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.4 +Alunite 50 + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.4 delta_h -50.25 kcal -Gibbsite 51 - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.11 +Gibbsite 51 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.11 delta_h -22.8 kcal -Boehmite 52 - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.584 +Boehmite 52 + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.584 delta_h -28.181 kcal -Pyrophyllite 53 - Al2Si4O10(OH)2 + 12H2O = 2Al(OH)4- + 4H4SiO4 + 2H+ - log_k -48.314 +Pyrophyllite 53 + Al2Si4O10(OH)2 + 12 H2O = 2 Al(OH)4- + 4 H4SiO4 + 2 H+ + log_k -48.314 -Phillipsite 54 - Na0.5K0.5AlSi3O8:H2O + 7H2O = 0.5Na+ +0.5K+ + Al(OH)4- + 3H4SiO4 - log_k -19.874 +Phillipsite 54 + Na0.5K0.5AlSi3O8:H2O + 7 H2O = 0.5 Na+ + 0.5 K+ + Al(OH)4- + 3 H4SiO4 + log_k -19.874 -Nahcolite 58 +Nahcolite 58 NaHCO3 = Na+ + HCO3- - log_k -0.548 - delta_h 3.720 kcal + log_k -0.548 + delta_h 3.72 kcal -Trona 59 - NaHCO3:Na2CO3:2H2O = 2H2O + 3Na+ + CO3-2 + HCO3- - log_k -0.795 - delta_h -18.0 kcal +Trona 59 + NaHCO3:Na2CO3:2H2O = 2 H2O + 3 Na+ + CO3-2 + HCO3- + log_k -0.795 + delta_h -18 kcal -Natron 60 - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 +Natron 60 + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 delta_h 15.745 kcal -Thermonatrite 61 - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.125 +Thermonatrite 61 + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.125 delta_h -2.802 kcal -Fluorite 62 - CaF2 = Ca+2 + 2F- - log_k -10.6 +Fluorite 62 + CaF2 = Ca+2 + 2 F- + log_k -10.6 delta_h 4.69 kcal - -analytical 66.348 0.0 -4298.2 -25.271 0.0 + -analytical 66.348 0 -4298.2 -25.271 0 -Montmorillonite-Ca 63 - Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 0.165Ca+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ - log_k -45.027 +Montmorillonite-Ca 63 + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.027 delta_h 58.373 kcal -Halite 64 - NaCl = Na+ + Cl- - log_k 1.582 +Halite 64 + NaCl = Na+ + Cl- + log_k 1.582 delta_h 0.918 kcal -Thenardite 65 - Na2SO4 = 2Na+ + SO4-2 - log_k -0.179 +Thenardite 65 + Na2SO4 = 2 Na+ + SO4-2 + log_k -0.179 delta_h -0.572 kcal -Mirabilite 66 - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 +Mirabilite 66 + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 delta_h 18.987 kcal -Mackinawite 67 - FeS + H+ = Fe+2 + HS- - log_k -4.648 +Mackinawite 67 + FeS + H+ = Fe+2 + HS- + log_k -4.648 -Siderite 94 - FeCO3 = Fe+2 + CO3-2 - log_k -10.89 +Siderite 94 + FeCO3 = Fe+2 + CO3-2 + log_k -10.89 delta_h -2.48 kcal -Hydroxyapatite 95 - Ca5(PO4)3OH + 4H+ = 5Ca+2 + 3HPO4-2 + H2O - log_k -3.421 +Hydroxyapatite 95 + Ca5(PO4)3OH + 4 H+ = 5 Ca+2 + 3 HPO4-2 + H2O + log_k -3.421 delta_h -36.155 kcal -Fluorapatite 96 - Ca5(PO4)3F + 3H+ = 5Ca+2 + 3HPO4-2 + F- - log_k -17.6 - delta_h -20.070 kcal +Fluorapatite 96 + Ca5(PO4)3F + 3 H+ = 5 Ca+2 + 3 HPO4-2 + F- + log_k -17.6 + delta_h -20.07 kcal -Chalcedony 97 - SiO2 + 2H2O = H4SiO4 - log_k -3.55 +Chalcedony 97 + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 delta_h 4.72 kcal - -analytical -0.09 0.0 -1032.0 0.0 0.0 + -analytical -0.09 0 -1032 0 0 -Magadiite 98 - NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 - log_k -14.3 +Magadiite 98 + NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4 + log_k -14.3 -Cristobalite 99 - SiO2 + 2H2O = H4SiO4 - log_k -3.587 +Cristobalite 99 + SiO2 + 2 H2O = H4SiO4 + log_k -3.587 delta_h 5.5 kcal -Silicagel 100 - SiO2 + 2H2O = H4SiO4 - log_k -3.018 - delta_h 4.440 kcal +Silicagel 100 + SiO2 + 2 H2O = H4SiO4 + log_k -3.018 + delta_h 4.44 kcal -Quartz 101 - SiO2 + 2H2O = H4SiO4 - log_k -3.98 +Quartz 101 + SiO2 + 2 H2O = H4SiO4 + log_k -3.98 delta_h 5.99 kcal - -analytical 0.41 0.0 -1309.0 0.0 0.0 + -analytical 0.41 0 -1309 0 0 -Vivianite 106 - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36.0 +Vivianite 106 + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 -Magnetite 107 - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.737 - delta_h -50.460 kcal +Magnetite 107 + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.737 + delta_h -50.46 kcal -Hematite 108 - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -4.008 +Hematite 108 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -4.008 delta_h -30.845 kcal -Maghemite 109 - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 +Maghemite 109 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 -Goethite 110 - FeOOH + 3H+ = Fe+3 + 2H2O - log_k -1.0 - delta_h -14.48 kcal +Goethite 110 + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k -1 + delta_h -14.48 kcal -Greenalite 111 - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2 H4SiO4 + H2O - log_k 20.810 +Greenalite 111 + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 -Fe(OH)3(a) 112 - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 4.891 +Fe(OH)3(a) 112 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 4.891 -Annite 113 - KFe3AlSi3O10(OH)2 + 10H2O = K+ + 3Fe+2 + Al(OH)4- + 3H4SiO4 + 6OH- - log_k -85.645 - delta_h 62.480 kcal +Annite 113 + KFe3AlSi3O10(OH)2 + 10 H2O = K+ + 3 Fe+2 + Al(OH)4- + 3 H4SiO4 + 6 OH- + log_k -85.645 + delta_h 62.48 kcal -Pyrite 114 - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.479 +Pyrite 114 + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.479 delta_h 11.3 kcal -Montmorillonite-BelleFourche 115 - (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10H2O = 0.09H+ + 0.09Na+ + 0.09K+ + 0.29Mg+2 + 0.24Fe+3 + 1.57Al(OH)4- + 3.93H4SiO4 - log_k -34.913 +Montmorillonite-BelleFourche 115 + (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10 H2O = 0.09 H+ + 0.09 Na+ + 0.09 K+ + 0.29 Mg+2 + 0.24 Fe+3 + 1.57 Al(OH)4- + 3.93 H4SiO4 + log_k -34.913 -Montmorillonite-Aberdeen 116 - (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16H2O + 0.84H+ = 0.14H+ + 0.14Na+ + 0.14K+ + 0.45Mg+2 + 0.33Fe+3 + 1.47Al(OH)4- + 3.82H4SiO4 - log_k -29.688 +Montmorillonite-Aberdeen 116 + (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16 H2O + 0.84 H+ = 0.14 H+ + 0.14 Na+ + 0.14 K+ + 0.45 Mg+2 + 0.33 Fe+3 + 1.47 Al(OH)4- + 3.82 H4SiO4 + log_k -29.688 -Huntite 117 - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -25.760 kcal +Huntite 117 + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -25.76 kcal -Greigite 118 - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 +Greigite 118 + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 -FeS(ppt) 119 - FeS + H+ = Fe+2 + HS- - log_k -3.915 +FeS(ppt) 119 + FeS + H+ = Fe+2 + HS- + log_k -3.915 -Chlorite7A 125 - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 +3H4SiO4 + 6H2O - log_k 71.752 +Chlorite7A 125 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + log_k 71.752 delta_h -155.261 kcal -Laumontite 128 - CaAl2Si4O12:4H2O + 8H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 - log_k -30.960 - delta_h 39.610 kcal +Laumontite 128 + CaAl2Si4O12:4H2O + 8 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 + log_k -30.96 + delta_h 39.61 kcal -Jarosite(ss) 133 - (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8H+ = 0.77K+ + 0.03Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -9.83 # WATEQ4F, Alpers and others, 1989 +Jarosite(ss) 133 + (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8 H+ = 0.77 K+ + 0.03 Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -9.83 # WATEQ4F, Alpers and others, 1989 -Mn2(SO4)3 134 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -39.060 kcal +Mn2(SO4)3 134 + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -39.06 kcal -Al(OH)3(a) 140 - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.8 +Al(OH)3(a) 140 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 delta_h -26.5 kcal -Prehnite 141 - Ca2Al2Si3O10(OH)2 + 8H2O + 2H+ = 2Ca+2 + 2Al(OH)4- + 3H4SiO4 - log_k -11.695 - delta_h 10.390 kcal +Prehnite 141 + Ca2Al2Si3O10(OH)2 + 8 H2O + 2 H+ = 2 Ca+2 + 2 Al(OH)4- + 3 H4SiO4 + log_k -11.695 + delta_h 10.39 kcal -Strontianite 142 - SrCO3 = Sr+2 + CO3-2 - log_k -9.271 +Strontianite 142 + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 delta_h -0.4 kcal - -analytical 155.0305 0.0 -7239.594 -56.58638 0.0 + -analytical 155.0305 0 -7239.594 -56.58638 0 -Celestite 143 - SrSO4 = Sr+2 + SO4-2 - log_k -6.63 +Celestite 143 + SrSO4 = Sr+2 + SO4-2 + log_k -6.63 delta_h -1.037 kcal - -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604. + -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604 -Barite 144 - BaSO4 = Ba+2 + SO4-2 - log_k -9.97 +Barite 144 + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 delta_h 6.35 kcal - -analytical 136.035 0.0 -7680.41 -48.595 0.0 + -analytical 136.035 0 -7680.41 -48.595 0 -Witherite 145 - BaCO3 = Ba+2 + CO3-2 - log_k -8.562 +Witherite 145 + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 delta_h 0.703 kcal - -analytical 607.642 0.121098 -20011.25 -236.4948 0.0 + -analytical 607.642 0.121098 -20011.25 -236.4948 0 -Strengite 146 - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -2.030 kcal +Strengite 146 + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -2.03 kcal -Leonhardite 147 - Ca2Al4Si8O24:7H2O + 17H2O = 2Ca+2 + 4Al(OH)4- + 8H4SiO4 - log_k -69.756 - delta_h 90.070 kcal +Leonhardite 147 + Ca2Al4Si8O24:7H2O + 17 H2O = 2 Ca+2 + 4 Al(OH)4- + 8 H4SiO4 + log_k -69.756 + delta_h 90.07 kcal -Nesquehonite 149 - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -5.621 +Nesquehonite 149 + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -5.621 delta_h -5.789 kcal -Artinite 150 - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 +Artinite 150 + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 delta_h -28.742 kcal -Sepiolite(d) 153 - Mg2Si3O7.5OH:3H2O+0.5H2O+4H+=2Mg+2 +3H4SiO4 - log_k 18.66 +Sepiolite(d) 153 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.66 -Diaspore 154 - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.879 +Diaspore 154 + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.879 delta_h -24.681 kcal -Wairakite 155 - CaAl2Si4O12:2H2O + 10H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 - log_k -26.708 - delta_h 26.140 kcal +Wairakite 155 + CaAl2Si4O12:2H2O + 10 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 + log_k -26.708 + delta_h 26.14 kcal -Fe(OH)2.7Cl.3 181 - Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3 Cl- - log_k -3.040 +Fe(OH)2.7Cl.3 181 + Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 -MnSO4 182 - MnSO4 = Mn+2 + SO4-2 - log_k 2.669 - delta_h -15.480 kcal +MnSO4 182 + MnSO4 = Mn+2 + SO4-2 + log_k 2.669 + delta_h -15.48 kcal -Pyrolusite 183 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 41.38 +Pyrolusite 183 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 41.38 delta_h -65.11 kcal -Birnessite 184 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 43.601 +Birnessite 184 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 43.601 -Nsutite 185 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 42.564 +Nsutite 185 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 42.564 -Bixbyite 186 - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.611 +Bixbyite 186 + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.611 delta_h -15.245 kcal -Hausmannite 187 - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.03 +Hausmannite 187 + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 delta_h -100.64 kcal -Pyrochroite 188 - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.2 +Pyrochroite 188 + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.2 -Manganite 189 - MnOOH + 3H+ + e- = Mn+2 + 2H2O - log_k 25.340 +Manganite 189 + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 -Rhodochrosite(d) 190 - MnCO3 = Mn+2 + CO3-2 - log_k -10.390 +Rhodochrosite(d) 190 + MnCO3 = Mn+2 + CO3-2 + log_k -10.39 -MnCl2:4H2O 191 - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.710 - delta_h 17.380 kcal +MnCl2:4H2O 191 + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.71 + delta_h 17.38 kcal -MnS(Green) 192 - MnS + H+ = Mn+2 + HS- - log_k 3.8 - delta_h -5.790 kcal +MnS(Green) 192 + MnS + H+ = Mn+2 + HS- + log_k 3.8 + delta_h -5.79 kcal -Mn3(PO4)2 193 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 2.120 kcal +Mn3(PO4)2 193 + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 2.12 kcal -MnHPO4 194 - MnHPO4 = Mn+2 + HPO4-2 - log_k -12.947 +MnHPO4 194 + MnHPO4 = Mn+2 + HPO4-2 + log_k -12.947 -Jarosite-Na 204 - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -5.280 - delta_h -36.180 kcal +Jarosite-Na 204 + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -5.28 + delta_h -36.18 kcal -Jarosite-K 205 - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -9.21 +Jarosite-K 205 + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -9.21 delta_h -31.28 kcal -CuMetal 223 - Cu = Cu+ + e- - log_k -8.760 - delta_h 17.130 kcal +CuMetal 223 + Cu = Cu+ + e- + log_k -8.76 + delta_h 17.13 kcal -Nantokite 224 - CuCl = Cu+ + Cl- - log_k -6.760 - delta_h 9.980 kcal +Nantokite 224 + CuCl = Cu+ + Cl- + log_k -6.76 + delta_h 9.98 kcal -CuF 225 - CuF = Cu+ + F- - log_k 7.080 - delta_h -12.370 kcal +CuF 225 + CuF = Cu+ + F- + log_k 7.08 + delta_h -12.37 kcal -Cuprite 226 - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.550 +Cuprite 226 + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.55 delta_h 6.245 kcal -Chalcocite 227 - Cu2S + H+ = 2Cu+ + HS- - log_k -34.619 - delta_h 49.350 kcal +Chalcocite 227 + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.619 + delta_h 49.35 kcal -Cu2SO4 228 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.950 - delta_h -4.560 kcal +Cu2SO4 228 + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -4.56 kcal -CuprousFerrite 229 - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.920 +CuprousFerrite 229 + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.92 delta_h -3.8 kcal -Melanothallite 230 - CuCl2 = Cu+2 + 2Cl- - log_k 3.730 - delta_h -12.320 kcal +Melanothallite 230 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.73 + delta_h -12.32 kcal -CuCO3 231 - CuCO3 = Cu+2 + CO3-2 - log_k -9.630 +CuCO3 231 + CuCO3 = Cu+2 + CO3-2 + log_k -9.63 -CuF2 232 - CuF2 = Cu+2 + 2F- - log_k -0.620 - delta_h -13.320 kcal +CuF2 232 + CuF2 = Cu+2 + 2 F- + log_k -0.62 + delta_h -13.32 kcal -CuF2:2H2O 233 - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.550 - delta_h -3.650 kcal +CuF2:2H2O 233 + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -3.65 kcal -Cu(OH)2 234 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.640 - delta_h -15.250 kcal +Cu(OH)2 234 + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.64 + delta_h -15.25 kcal -Malachite 235 - Cu2(OH)2CO3 + 3H+ = 2Cu+2 + 2H2O + HCO3- - log_k 5.150 - delta_h -19.760 kcal +Malachite 235 + Cu2(OH)2CO3 + 3 H+ = 2 Cu+2 + 2 H2O + HCO3- + log_k 5.15 + delta_h -19.76 kcal -Azurite 236 - Cu3(OH)2(CO3)2 + 4H+ = 3Cu+2 + 2H2O + 2HCO3- - log_k 3.750 - delta_h -30.870 kcal +Azurite 236 + Cu3(OH)2(CO3)2 + 4 H+ = 3 Cu+2 + 2 H2O + 2 HCO3- + log_k 3.75 + delta_h -30.87 kcal -Atacamite 237 - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.340 - delta_h -18.690 kcal +Atacamite 237 + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.34 + delta_h -18.69 kcal -Cu2(OH)3NO3 238 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.240 - delta_h -17.350 kcal +Cu2(OH)3NO3 238 + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.24 + delta_h -17.35 kcal -Antlerite 239 - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.290 +Antlerite 239 + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.29 -Brochantite 240 - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.340 +Brochantite 240 + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.34 -Langite 241 - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 16.790 - delta_h -39.610 kcal +Langite 241 + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 16.79 + delta_h -39.61 kcal -Tenorite 242 - CuO + 2H+ = Cu+2 + H2O - log_k 7.620 - delta_h -15.240 kcal +Tenorite 242 + CuO + 2 H+ = Cu+2 + H2O + log_k 7.62 + delta_h -15.24 kcal -CuOCuSO4 243 - CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 11.530 +CuOCuSO4 243 + CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 11.53 delta_h -35.575 kcal -Cu3(PO4)2 244 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.850 +Cu3(PO4)2 244 + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 -Cu3(PO4)2:3H2O 245 - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.120 +Cu3(PO4)2:3H2O 245 + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 -Covellite 246 - CuS + H+ = Cu+2 + HS- - log_k -22.270 - delta_h 24.010 kcal +Covellite 246 + CuS + H+ = Cu+2 + HS- + log_k -22.27 + delta_h 24.01 kcal -CuSO4 247 - CuSO4 = Cu+2 + SO4-2 - log_k 3.010 - delta_h -18.140 kcal +CuSO4 247 + CuSO4 = Cu+2 + SO4-2 + log_k 3.01 + delta_h -18.14 kcal -Chalcanthite 248 - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.640 - delta_h 1.440 kcal +Chalcanthite 248 + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 1.44 kcal -CupricFerrite 249 - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.880 - delta_h -38.690 kcal +CupricFerrite 249 + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.88 + delta_h -38.69 kcal -Chalcopyrite 250 - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.270 - delta_h 35.480 kcal +Chalcopyrite 250 + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 35.48 kcal -ZnMetal 265 - Zn = Zn+2 + 2e- - log_k 25.757 - delta_h -36.780 kcal +ZnMetal 265 + Zn = Zn+2 + 2 e- + log_k 25.757 + delta_h -36.78 kcal -Zn(BO2)2 266 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.290 +Zn(BO2)2 266 + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 -ZnCl2 267 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.030 - delta_h -17.480 kcal +ZnCl2 267 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.03 + delta_h -17.48 kcal -Smithsonite 268 - ZnCO3 = Zn+2 + CO3-2 - log_k -10.0 +Smithsonite 268 + ZnCO3 = Zn+2 + CO3-2 + log_k -10 delta_h -4.36 kcal -ZnCO3:H2O 269 - ZnCO3:H2O = Zn+2 + CO3-2 + H2O - log_k -10.260 +ZnCO3:H2O 269 + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 -ZnF2 270 - ZnF2 = Zn+2 + 2F- - log_k -1.520 - delta_h -13.080 kcal +ZnF2 270 + ZnF2 = Zn+2 + 2 F- + log_k -1.52 + delta_h -13.08 kcal -Zn(OH)2-a 271 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.450 +Zn(OH)2-a 271 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.45 -Zn(OH)2-c 272 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 +Zn(OH)2-c 272 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 -Zn(OH)2-b 273 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.750 +Zn(OH)2-b 273 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.75 -Zn(OH)2-g 274 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.710 +Zn(OH)2-g 274 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.71 -Zn(OH)2-e 275 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.5 +Zn(OH)2-e 275 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.5 -Zn2(OH)3Cl 276 - Zn2(OH)3Cl + 3H+= 2Zn+2 + 3H2O + Cl- - log_k 15.2 +Zn2(OH)3Cl 276 + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.2 -Zn5(OH)8Cl2 277 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 +Zn5(OH)8Cl2 277 + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 -Zn2(OH)2SO4 278 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 +Zn2(OH)2SO4 278 + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 -Zn4(OH)6SO4 279 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 +Zn4(OH)6SO4 279 + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 -Zn(NO3)2:6H2O 280 - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.440 - delta_h 5.510 kcal +Zn(NO3)2:6H2O 280 + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.44 + delta_h 5.51 kcal -ZnO(a) 281 - ZnO + 2H+ = Zn+2 + H2O - log_k 11.310 +ZnO(a) 281 + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.31 -Zincite(c) 282 - ZnO + 2H+ = Zn+2 + H2O - log_k 11.140 - delta_h -21.860 kcal +Zincite(c) 282 + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.14 + delta_h -21.86 kcal -Zn3O(SO4)2 283 - ZnO:2ZnSO4 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 19.020 - delta_h -62.0 kcal +Zn3O(SO4)2 283 + ZnO:2ZnSO4 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 19.02 + delta_h -62 kcal -Zn3(PO4)2:4w 284 - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -32.040 +Zn3(PO4)2:4w 284 + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -32.04 -ZnS(a) 285 - ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 3.670 kcal +ZnS(a) 285 + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 3.67 kcal -Sphalerite 286 - ZnS + H+ = Zn+2 + HS- - log_k -11.618 +Sphalerite 286 + ZnS + H+ = Zn+2 + HS- + log_k -11.618 delta_h 8.25 kcal -Wurtzite 287 - ZnS + H+ = Zn+2 + HS- - log_k -9.682 - delta_h 5.060 kcal +Wurtzite 287 + ZnS + H+ = Zn+2 + HS- + log_k -9.682 + delta_h 5.06 kcal -ZnSiO3 288 - ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 - log_k 2.930 - delta_h -18.270 kcal +ZnSiO3 288 + ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4 + log_k 2.93 + delta_h -18.27 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - log_k 15.33 +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + log_k 15.33 delta_h -33.37 kcal -Zincosite 290 - ZnSO4 = Zn+2 + SO4-2 - log_k 3.010 +Zincosite 290 + ZnSO4 = Zn+2 + SO4-2 + log_k 3.01 delta_h -19.2 kcal -ZnSO4:H2O 291 - ZnSO4:H2O = Zn+2 + SO4-2 + H2O - log_k -0.570 - delta_h -10.640 kcal +ZnSO4:H2O 291 + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.57 + delta_h -10.64 kcal -Bianchite 292 - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.160 kcal +Bianchite 292 + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.16 kcal -Goslarite 293 - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -1.960 +Goslarite 293 + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -1.96 delta_h 3.3 kcal -CdMetal 312 - Cd = Cd+2 + 2e- - log_k 13.490 - delta_h -18.0 kcal +CdMetal 312 + Cd = Cd+2 + 2 e- + log_k 13.49 + delta_h -18 kcal -Cd(gamma) 313 - Cd = Cd+2 + 2e- - log_k 13.590 - delta_h -18.140 kcal +Cd(gamma) 313 + Cd = Cd+2 + 2 e- + log_k 13.59 + delta_h -18.14 kcal -Cd(BO2)2 314 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.840 +Cd(BO2)2 314 + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 -Otavite 315 - CdCO3 = Cd+2 + CO3-2 - log_k -12.1 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 delta_h -0.019 kcal -CdCl2 316 - CdCl2 = Cd+2 + 2Cl- - log_k -0.68 +CdCl2 316 + CdCl2 = Cd+2 + 2 Cl- + log_k -0.68 delta_h -4.47 kcal -CdCl2:H2O 317 - CdCl2:H2O = Cd+2 + 2Cl- + H2O - log_k -1.71 +CdCl2:H2O 317 + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.71 delta_h -1.82 kcal -CdCl2:2.5H2O 318 - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.940 - delta_h 1.710 kcal +CdCl2:2.5H2O 318 + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.94 + delta_h 1.71 kcal -CdF2 319 - CdF2 = Cd+2 + 2F- - log_k -2.980 - delta_h -9.720 kcal +CdF2 319 + CdF2 = Cd+2 + 2 F- + log_k -2.98 + delta_h -9.72 kcal -Cd(OH)2(a) 320 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.730 - delta_h -20.770 kcal +Cd(OH)2(a) 320 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -20.77 kcal -Cd(OH)2 321 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.65 +Cd(OH)2 321 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.65 -CdOHCl 322 - CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.520 +CdOHCl 322 + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.52 delta_h -7.407 kcal -Cd3(OH)4SO4 323 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.560 +Cd3(OH)4SO4 323 + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 -Cd3(OH)2(SO4)2 324 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.710 +Cd3(OH)2(SO4)2 324 + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 -Cd4(OH)6SO4 325 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 +Cd4(OH)6SO4 325 + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 -Monteponite 326 - CdO + 2H+ = Cd+2 + H2O - log_k 13.770 - delta_h -24.760 kcal +Monteponite 326 + CdO + 2 H+ = Cd+2 + H2O + log_k 13.77 + delta_h -24.76 kcal -Cd3(PO4)2 327 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 +Cd3(PO4)2 327 + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - log_k 9.06 +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + log_k 9.06 delta_h -16.63 kcal -CdSO4 329 - CdSO4 = Cd+2 + SO4-2 - log_k -0.1 +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 delta_h -14.74 kcal -CdSO4:H2O 330 - CdSO4:H2O = Cd+2 + SO4-2 + H2O - log_k -1.657 - delta_h -7.520 kcal +CdSO4:H2O 330 + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.657 + delta_h -7.52 kcal -CdSO4:2.7H2O 331 - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 +CdSO4:2.7H2O 331 + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 delta_h -4.3 kcal -Greenockite 332 - CdS + H+ = Cd+2 + HS- - log_k -15.930 - delta_h 16.360 kcal +Greenockite 332 + CdS + H+ = Cd+2 + HS- + log_k -15.93 + delta_h 16.36 kcal -JarositeH 337 - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -5.390 - delta_h -55.150 kcal +JarositeH 337 + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -5.39 + delta_h -55.15 kcal -AlumK 338 - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.170 - delta_h 7.220 kcal +AlumK 338 + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 7.22 kcal -Melanterite 339 - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.209 +Melanterite 339 + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.209 delta_h 4.91 kcal - -analytical 1.447 -0.004153 0.0 0.0 -214949.0 + -analytical 1.447 -0.004153 0 0 -214949 -Epsomite 340 - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.140 - delta_h 2.820 kcal +Epsomite 340 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.14 + delta_h 2.82 kcal -PbMetal 360 - Pb = Pb+2 + 2e- - log_k 4.270 +PbMetal 360 + Pb = Pb+2 + 2 e- + log_k 4.27 delta_h 0.4 kcal -Pb(BO2)2 361 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 7.610 +Pb(BO2)2 361 + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 7.61 delta_h -5.8 kcal -Cotunnite 362 - PbCl2 = Pb+2 + 2Cl- - log_k -4.770 +Cotunnite 362 + PbCl2 = Pb+2 + 2 Cl- + log_k -4.77 delta_h 5.6 kcal -Matlockite 363 - PbClF = Pb+2 + Cl- + F- - log_k -9.430 - delta_h 7.950 kcal +Matlockite 363 + PbClF = Pb+2 + Cl- + F- + log_k -9.43 + delta_h 7.95 kcal -Phosgenite 364 - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.810 +Phosgenite 364 + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 -Cerrusite 365 - PbCO3 = Pb+2 + CO3-2 - log_k -13.13 +Cerrusite 365 + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 delta_h 4.86 kcal -PbF2 366 - PbF2 = Pb+2 + 2F- - log_k -7.440 +PbF2 366 + PbF2 = Pb+2 + 2 F- + log_k -7.44 delta_h -0.7 kcal -Massicot 367 - PbO + 2H+ = Pb+2 + H2O - log_k 12.910 - delta_h -16.780 kcal +Massicot 367 + PbO + 2 H+ = Pb+2 + H2O + log_k 12.91 + delta_h -16.78 kcal -Litharge 368 - PbO + 2H+ = Pb+2 + H2O - log_k 12.720 - delta_h -16.380 kcal +Litharge 368 + PbO + 2 H+ = Pb+2 + H2O + log_k 12.72 + delta_h -16.38 kcal -PbO:0.3H2O 369 - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.980 +PbO:0.3H2O 369 + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 -Pb2OCO3 370 - PbO:PbCO3 + 2H+ = 2Pb+2 + CO3-2 + H2O - log_k -0.5 - delta_h -11.460 kcal +Pb2OCO3 370 + PbO:PbCO3 + 2 H+ = 2 Pb+2 + CO3-2 + H2O + log_k -0.5 + delta_h -11.46 kcal -Larnakite 371 - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.280 - delta_h -6.440 kcal +Larnakite 371 + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.28 + delta_h -6.44 kcal -Pb3O2SO4 372 - PbSO4:2PbO + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.4 - delta_h -20.750 kcal +Pb3O2SO4 372 + PbSO4:2PbO + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.4 + delta_h -20.75 kcal -Pb4O3SO4 373 - PbSO4:3PbO + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 22.1 - delta_h -35.070 kcal +Pb4O3SO4 373 + PbSO4:3PbO + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 22.1 + delta_h -35.07 kcal -PbHPO4 374 - PbHPO4 = Pb+2 + HPO4-2 - log_k -11.460 - delta_h 7.040 kcal +PbHPO4 374 + PbHPO4 = Pb+2 + HPO4-2 + log_k -11.46 + delta_h 7.04 kcal -Pb3(PO4)2 375 - Pb3(PO4)2 + 2H+ = 3Pb+2 + 2HPO4-2 - log_k -19.670 - delta_h -1.670 kcal +Pb3(PO4)2 375 + Pb3(PO4)2 + 2 H+ = 3 Pb+2 + 2 HPO4-2 + log_k -19.67 + delta_h -1.67 kcal -Clpyromorphite 376 - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.430 +Clpyromorphite 376 + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 -Hxypyromorphite 377 - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.790 +Hxypyromorphite 377 + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 -Pb3O2CO3 378 - PbCO3:2PbO + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.020 - delta_h -26.430 kcal +Pb3O2CO3 378 + PbCO3:2PbO + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -26.43 kcal -Plumbogummite 379 - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.790 +Plumbogummite 379 + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 -Hinsdalite 380 - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 +Hinsdalite 380 + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 -Tsumebite 381 - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.790 +Tsumebite 381 + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 -PbSiO3 382 - PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 - log_k 7.320 - delta_h -9.260 kcal +PbSiO3 382 + PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4 + log_k 7.32 + delta_h -9.26 kcal -Pb2SiO4 383 - Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 - log_k 19.760 - delta_h -26.0 kcal +Pb2SiO4 383 + Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4 + log_k 19.76 + delta_h -26 kcal -Anglesite 384 - PbSO4 = Pb+2 + SO4-2 - log_k -7.79 +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 delta_h 2.15 kcal -Galena 385 - PbS + H+ = Pb+2 + HS- - log_k -12.780 +Galena 385 + PbS + H+ = Pb+2 + HS- + log_k -12.78 delta_h 19.4 kcal -Plattnerite 386 - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.3 - delta_h -70.730 kcal +Plattnerite 386 + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.3 + delta_h -70.73 kcal -Pb2O3 387 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.040 +Pb2O3 387 + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 -Minium 388 - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.690 - delta_h -102.760 kcal +Minium 388 + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.69 + delta_h -102.76 kcal -Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 delta_h -13.99 kcal -Laurionite 390 - PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 +Laurionite 390 + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 -Pb2(OH)3Cl 391 - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 +Pb2(OH)3Cl 391 + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 -Hydrocerrusite 392 - Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O - log_k -17.460 +Hydrocerrusite 392 + Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O + log_k -17.46 -Pb2O(OH)2 393 - PbO:Pb(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.2 +Pb2O(OH)2 393 + PbO:Pb(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.2 -Pb4(OH)6SO4 394 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 +Pb4(OH)6SO4 394 + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 -SiO2(a) 395 - SiO2 + 2H2O = H4SiO4 - log_k -2.71 +SiO2(a) 395 + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 delta_h 3.34 kcal - -analytical -0.26 0.0 -731.0 0.0 0.0 + -analytical -0.26 0 -731 0 0 -FCO3Apatite 396 - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 39.390 kcal +FCO3Apatite 396 + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 39.39 kcal -BaF2 398 - BaF2 = Ba+2 + 2F- - log_k -5.760 - delta_h 1.0 kcal +BaF2 398 + BaF2 = Ba+2 + 2 F- + log_k -5.76 + delta_h 1 kcal -SrF2 399 - SrF2 = Sr+2 + 2F- - log_k -8.540 - delta_h 1.250 kcal +SrF2 399 + SrF2 = Sr+2 + 2 F- + log_k -8.54 + delta_h 1.25 kcal -Dolomite 401 - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17.09 +Dolomite 401 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 delta_h -9.436 kcal -Sulfur 402 - S + 2e- = S-2 - log_k -15.026 +Sulfur 402 + S + 2 e- = S-2 + log_k -15.026 delta_h 7.9 kcal -NiCO3 410 - NiCO3 = Ni+2 + CO3-2 - log_k -6.840 - delta_h -9.940 kcal +NiCO3 410 + NiCO3 = Ni+2 + CO3-2 + log_k -6.84 + delta_h -9.94 kcal -Ni(OH)2 411 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 10.8 - delta_h 30.450 kcal +Ni(OH)2 411 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 10.8 + delta_h 30.45 kcal -Ni4(OH)6SO4 412 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32.0 +Ni4(OH)6SO4 412 + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 -Bunsenite 413 - NiO + 2H+ = Ni+2 + H2O - log_k 12.450 - delta_h -23.920 kcal +Bunsenite 413 + NiO + 2 H+ = Ni+2 + H2O + log_k 12.45 + delta_h -23.92 kcal -Ni3(PO4)2 414 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 +Ni3(PO4)2 414 + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 -Millerite 415 - NiS + H+ = Ni+2 + HS- - log_k -8.042 +Millerite 415 + NiS + H+ = Ni+2 + HS- + log_k -8.042 delta_h 2.5 kcal -Retgersite 416 - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.040 +Retgersite 416 + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 delta_h 1.1 kcal -Morenosite 417 - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.360 - delta_h 2.940 kcal +Morenosite 417 + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.36 + delta_h 2.94 kcal -Ni2SiO4 418 - Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 - log_k 14.540 - delta_h -33.360 kcal +Ni2SiO4 418 + Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4 + log_k 14.54 + delta_h -33.36 kcal -Fe3(OH)8 419 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 +Fe3(OH)8 419 + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 -Dioptase 420 - CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 - log_k 6.5 - delta_h -8.960 kcal +Dioptase 420 + CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4 + log_k 6.5 + delta_h -8.96 kcal -AgMetal 437 - Ag = Ag+ + e- - log_k -13.510 +AgMetal 437 + Ag = Ag+ + e- + log_k -13.51 delta_h 25.234 kcal -Bromyrite 438 - AgBr = Ag+ + Br- - log_k -12.270 - delta_h 20.170 kcal +Bromyrite 438 + AgBr = Ag+ + Br- + log_k -12.27 + delta_h 20.17 kcal -Cerargyrite 439 - AgCl = Ag+ + Cl- - log_k -9.750 +Cerargyrite 439 + AgCl = Ag+ + Cl- + log_k -9.75 delta_h 15.652 kcal -Ag2CO3 440 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.070 - delta_h 9.530 kcal +Ag2CO3 440 + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.07 + delta_h 9.53 kcal -AgF:4H2O 441 - AgF:4H2O = Ag+ + F- + 4H2O - log_k 0.550 - delta_h 4.270 kcal +AgF:4H2O 441 + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 0.55 + delta_h 4.27 kcal -Iodyrite 442 - AgI = Ag+ + I- - log_k -16.070 - delta_h 26.820 kcal +Iodyrite 442 + AgI = Ag+ + I- + log_k -16.07 + delta_h 26.82 kcal -Ag2O 443 - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.580 - delta_h -10.430 kcal +Ag2O 443 + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.58 + delta_h -10.43 kcal -Ag3PO4 444 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.550 +Ag3PO4 444 + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.55 -Acanthite 445 - Ag2S + H+ = 2Ag+ + HS- - log_k -36.050 +Acanthite 445 + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.05 delta_h 53.3 kcal -Ag2SO4 446 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.920 - delta_h 4.250 kcal +Ag2SO4 446 + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.92 + delta_h 4.25 kcal -CuBr 459 - CuBr = Cu+ + Br- - log_k -8.210 - delta_h 13.080 kcal +CuBr 459 + CuBr = Cu+ + Br- + log_k -8.21 + delta_h 13.08 kcal -CuI 460 - CuI = Cu+ + I- - log_k -11.890 - delta_h 20.140 kcal +CuI 460 + CuI = Cu+ + I- + log_k -11.89 + delta_h 20.14 kcal -ZnBr2:2H2O 461 - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.210 - delta_h -7.510 kcal +ZnBr2:2H2O 461 + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.21 + delta_h -7.51 kcal -ZnI2 462 - ZnI2 = Zn+2 + 2I- - log_k 7.230 - delta_h -13.440 kcal +ZnI2 462 + ZnI2 = Zn+2 + 2 I- + log_k 7.23 + delta_h -13.44 kcal -CdBr2:4H2O 463 - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.420 - delta_h 7.230 kcal +CdBr2:4H2O 463 + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.42 + delta_h 7.23 kcal -CdI2 464 - CdI2 = Cd+2 + 2I- - log_k -3.610 - delta_h 4.080 kcal +CdI2 464 + CdI2 = Cd+2 + 2 I- + log_k -3.61 + delta_h 4.08 kcal -PbBr2 465 - PbBr2 = Pb+2 + 2Br- - log_k -5.180 +PbBr2 465 + PbBr2 = Pb+2 + 2 Br- + log_k -5.18 delta_h 8.1 kcal -PbBrF 466 - PbBrF = Pb+2 + Br- + F- - log_k -8.490 +PbBrF 466 + PbBrF = Pb+2 + Br- + F- + log_k -8.49 -PbI2 467 - PbI2 = Pb+2 + 2I- - log_k -8.070 - delta_h 15.160 kcal +PbI2 467 + PbI2 = Pb+2 + 2 I- + log_k -8.07 + delta_h 15.16 kcal -Jurbanite 471 - AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.230 +Jurbanite 471 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 -Basaluminite 472 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 +Basaluminite 472 + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 -As_native 557 - As + 3H2O = H3AsO3 + 3H+ + 3e- - log_k -12.532 - delta_h 115.131 kJ +As_native 557 + As + 3 H2O = H3AsO3 + 3 H+ + 3 e- + log_k -12.532 + delta_h 115.131 kJ -As2O5(cr) 488 - As2O5 + 3H2O = 2H3AsO4 - log_k 8.228 - delta_h -31.619 kJ +As2O5(cr) 488 + As2O5 + 3 H2O = 2 H3AsO4 + log_k 8.228 + delta_h -31.619 kJ -AlAsO4:2H2O 489 - AlAsO4:2H2O = Al+3 + AsO4-3 + 2H2O - log_k -15.837 +AlAsO4:2H2O 489 + AlAsO4:2H2O = Al+3 + AsO4-3 + 2 H2O + log_k -15.837 -Ca3(AsO4)2:4w 490 - Ca3(AsO4)2:4H2O = 3Ca+2 + 2AsO4-3 + 4H2O - log_k -18.905 +Ca3(AsO4)2:4w 490 + Ca3(AsO4)2:4H2O = 3 Ca+2 + 2 AsO4-3 + 4 H2O + log_k -18.905 -Cu3(AsO4)2:6w 491 - Cu3(AsO4)2:6H2O = 3Cu+2 + 2AsO4-3 + 6H2O - log_k -35.123 +Cu3(AsO4)2:6w 491 + Cu3(AsO4)2:6H2O = 3 Cu+2 + 2 AsO4-3 + 6 H2O + log_k -35.123 -Scorodite 492 - FeAsO4:2H2O = Fe+3 + AsO4-3 + 2H2O - log_k -20.249 +Scorodite 492 + FeAsO4:2H2O = Fe+3 + AsO4-3 + 2 H2O + log_k -20.249 -Mn3(AsO4)2:8H2O 493 - Mn3(AsO4)2:8H2O = 3Mn+2 + 2AsO4-3 + 8H2O - log_k -28.707 +Mn3(AsO4)2:8H2O 493 + Mn3(AsO4)2:8H2O = 3 Mn+2 + 2 AsO4-3 + 8 H2O + log_k -28.707 -Ni3(AsO4)2:8H2O 494 - Ni3(AsO4)2:8H2O = 3Ni+2 + 2AsO4-3 + 8H2O - log_k -25.511 +Ni3(AsO4)2:8H2O 494 + Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O + log_k -25.511 -Pb3(AsO4)2 495 - Pb3(AsO4)2 = 3Pb+2 + 2AsO4-3 - log_k -35.403 +Pb3(AsO4)2 495 + Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3 + log_k -35.403 -Zn3(AsO4)2:2.5w 496 - Zn3(AsO4)2:2.5H2O = 3Zn+2 + 2AsO4-3 + 2.5H2O - log_k -27.546 +Zn3(AsO4)2:2.5w 496 + Zn3(AsO4)2:2.5H2O = 3 Zn+2 + 2 AsO4-3 + 2.5 H2O + log_k -27.546 -Arsenolite 497 -# As4O6 + 6H2O = 4H3AsO3 +Arsenolite 497 +# As4O6 + 6H2O = 4H3AsO3 # log_k -2.801 # delta_h 14.330 kcal - As2O3 + 3H2O = 2H3AsO3 - log_k -1.38 - delta_h 30.041 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.38 + delta_h 30.041 kJ -Claudetite 498 -# As4O6 + 6H2O = 4H3AsO3 +Claudetite 498 +# As4O6 + 6H2O = 4H3AsO3 # log_k -3.065 # delta_h 13.290 kcal - As2O3 + 3H2O = 2H3AsO3 - log_k -1.34 - delta_h 28.443 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.34 + delta_h 28.443 kJ -AsI3 499 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.155 +AsI3 499 + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.155 delta_h 1.875 kcal -Orpiment 500 - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ +Orpiment 500 + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ # log_k -60.971 # delta_h 82.890 kcal - log_k -46.3 - delta_h 263.1 kJ + log_k -46.3 + delta_h 263.1 kJ -As2S3(am) 132 - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -44.9 - delta_h 244.2 kJ +As2S3(am) 132 + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -44.9 + delta_h 244.2 kJ -Realgar 501 - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- +Realgar 501 + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- # log_k -19.747 # delta_h 30.545 kcal - log_k -19.944 - delta_h 129.2625 kJ + log_k -19.944 + delta_h 129.2625 kJ -BlaubleiI 533 - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 +BlaubleiI 533 + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 -BlaubleiII 534 - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 +BlaubleiII 534 + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 -Anilite 535 - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 +Anilite 535 + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 delta_h 43.535 kcal -Djurleite 536 - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.920 +Djurleite 536 + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 delta_h 47.881 kcal -Portlandite 539 - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.8 - delta_h -31.0 kcal +Portlandite 539 + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.8 + delta_h -31 kcal -Ba3(AsO4)2 541 - Ba3(AsO4)2 = 3Ba+2 + 2AsO4-3 - log_k -50.110 +Ba3(AsO4)2 541 + Ba3(AsO4)2 = 3 Ba+2 + 2 AsO4-3 + log_k -50.11 delta_h 9.5 kcal -Se(s) 550 - Se + H+ + 2e- = HSe- - log_k -17.322 +Se(s) 550 + Se + H+ + 2 e- = HSe- + log_k -17.322 #SemetalSe4 551 -# Se + 3H2O = SeO3-2 + 6H+ + 4e- +# Se + 3H2O = SeO3-2 + 6H+ + 4e- # log_k -59.836 -FeSe2 552 - FeSe2 + 2H+ + 2e- = Fe+2 + 2HSe- - log_k -18.580 +FeSe2 552 + FeSe2 + 2 H+ + 2 e- = Fe+2 + 2 HSe- + log_k -18.58 -SeO2 553 - SeO2 + H2O = SeO3-2 + 2H+ - log_k -8.380 +SeO2 553 + SeO2 + H2O = SeO3-2 + 2 H+ + log_k -8.38 -CaSeO3 554 - CaSeO3 = Ca+2 + SeO3-2 - log_k -5.6 +CaSeO3 554 + CaSeO3 = Ca+2 + SeO3-2 + log_k -5.6 -BaSeO3 555 - BaSeO3 = Ba+2 + SeO3-2 - log_k -6.390 +BaSeO3 555 + BaSeO3 = Ba+2 + SeO3-2 + log_k -6.39 -Fe2(SeO3)3 556 - Fe2(SeO3)3 = 2Fe+3 + 3SeO3-2 - log_k -35.430 +Fe2(SeO3)3 556 + Fe2(SeO3)3 = 2 Fe+3 + 3 SeO3-2 + log_k -35.43 -Rhodochrosite 564 - MnCO3 = Mn+2 + CO3-2 - log_k -11.13 +Rhodochrosite 564 + MnCO3 = Mn+2 + CO3-2 + log_k -11.13 delta_h -1.43 kcal -Na4UO2(CO3)3 571 - Na4UO2(CO3)3 = 4Na+ + UO2+2 + 3CO3-2 - log_k -16.290 +Na4UO2(CO3)3 571 + Na4UO2(CO3)3 = 4 Na+ + UO2+2 + 3 CO3-2 + log_k -16.29 -Uraninite(c) 573 - UO2 + 4H+ = U+4 + 2H2O - log_k -4.8 - delta_h -18.610 kcal +Uraninite(c) 573 + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8 + delta_h -18.61 kcal -UO2(a) 574 - UO2 + 4H+ = U+4 + 2H2O - log_k 0.1 +UO2(a) 574 + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.1 -U4O9(c) 575 - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.384 +U4O9(c) 575 + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.384 delta_h -101.235 kcal -U3O8(c) 576 - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 20.530 - delta_h -116.0 kcal +U3O8(c) 576 + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 20.53 + delta_h -116 kcal -Coffinite 577 - USiO4 + 4H+ = U+4 + H4SiO4 - log_k -7.670 +Coffinite 577 + USiO4 + 4 H+ = U+4 + H4SiO4 + log_k -7.67 delta_h -11.6 kcal -UF4(c) 584 - UF4 = U+4 + 4F- - log_k -18.606 +UF4(c) 584 + UF4 = U+4 + 4 F- + log_k -18.606 delta_h -18.9 kcal -UF4:2.5H2O 585 - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -27.570 +UF4:2.5H2O 585 + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -27.57 delta_h -0.588 kcal -U(OH)2SO4 591 - U(OH)2SO4 + 2H+ = U+4 + SO4-2 + 2H2O - log_k -3.2 +U(OH)2SO4 591 + U(OH)2SO4 + 2 H+ = U+4 + SO4-2 + 2 H2O + log_k -3.2 -UO2HPO4:4H2O 592 - UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4H2O - log_k -11.850 +UO2HPO4:4H2O 592 + UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4 H2O + log_k -11.85 -U(HPO4)2:4H2O 593 - U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O - log_k -55.3 - delta_h 3.840 kcal +U(HPO4)2:4H2O 593 + U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O + log_k -55.3 + delta_h 3.84 kcal -Ningyoite 594 - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -2.270 kcal +Ningyoite 594 + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -2.27 kcal -UO3(gamma) 599 - UO3 + 2H+ = UO2+2 + H2O - log_k 7.719 +UO3(gamma) 599 + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.719 delta_h -19.315 kcal -Gummite 600 - UO3 + 2H+ = UO2+2 + H2O - log_k 10.403 +Gummite 600 + UO3 + 2 H+ = UO2+2 + H2O + log_k 10.403 delta_h -23.015 kcal -B-UO2(OH)2 601 - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.544 - delta_h -13.730 kcal +B-UO2(OH)2 601 + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.544 + delta_h -13.73 kcal -Schoepite 602 - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.404 +Schoepite 602 + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.404 delta_h -12.045 kcal -Rutherfordine 606 - UO2CO3 = UO2+2 + CO3-2 - log_k -14.450 - delta_h -1.440 kcal +Rutherfordine 606 + UO2CO3 = UO2+2 + CO3-2 + log_k -14.45 + delta_h -1.44 kcal -(UO2)3(PO4)2:4w 619 - (UO2)3(PO4)2:4H2O = 3UO2+2 + 2PO4-3 + 4H2O - log_k -37.4 +(UO2)3(PO4)2:4w 619 + (UO2)3(PO4)2:4H2O = 3 UO2+2 + 2 PO4-3 + 4 H2O + log_k -37.4 delta_h 41.5 kcal -H-Autunite 620 - H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 - log_k -47.931 +H-Autunite 620 + H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3 + log_k -47.931 delta_h -3.6 kcal -Na-Autunite 621 - Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 - log_k -47.409 - delta_h -0.460 kcal +Na-Autunite 621 + Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3 + log_k -47.409 + delta_h -0.46 kcal -K-Autunite 622 - K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 - log_k -48.244 - delta_h 5.860 kcal +K-Autunite 622 + K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3 + log_k -48.244 + delta_h 5.86 kcal -Uramphite 623 - (NH4)2(UO2)2(PO4)2 = 2NH4+ + 2UO2+2 + 2PO4-3 - log_k -51.749 +Uramphite 623 + (NH4)2(UO2)2(PO4)2 = 2 NH4+ + 2 UO2+2 + 2 PO4-3 + log_k -51.749 delta_h 9.7 kcal -Saleeite 624 - Mg(UO2)2(PO4)2 = Mg+2 + 2UO2+2 + 2PO4-3 - log_k -43.646 - delta_h -20.180 kcal +Saleeite 624 + Mg(UO2)2(PO4)2 = Mg+2 + 2 UO2+2 + 2 PO4-3 + log_k -43.646 + delta_h -20.18 kcal -Autunite 625 - Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3 - log_k -43.927 - delta_h -14.340 kcal +Autunite 625 + Ca(UO2)2(PO4)2 = Ca+2 + 2 UO2+2 + 2 PO4-3 + log_k -43.927 + delta_h -14.34 kcal -Sr-Autunite 626 - Sr(UO2)2(PO4)2 = Sr+2 + 2UO2+2 + 2PO4-3 - log_k -44.457 - delta_h -13.050 kcal +Sr-Autunite 626 + Sr(UO2)2(PO4)2 = Sr+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.457 + delta_h -13.05 kcal -Uranocircite 627 - Ba(UO2)2(PO4)2 = Ba+2 + 2UO2+2 + 2PO4-3 - log_k -44.631 +Uranocircite 627 + Ba(UO2)2(PO4)2 = Ba+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.631 delta_h -10.1 kcal -Bassetite 628 - Fe(UO2)2(PO4)2 = Fe+2 + 2UO2+2 + 2PO4-3 - log_k -44.485 +Bassetite 628 + Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.485 delta_h -19.9 kcal -Torbernite 629 - Cu(UO2)2(PO4)2 = Cu+2 + 2UO2+2 + 2PO4-3 - log_k -45.279 +Torbernite 629 + Cu(UO2)2(PO4)2 = Cu+2 + 2 UO2+2 + 2 PO4-3 + log_k -45.279 delta_h -15.9 kcal -Przhevalskite 630 - Pb(UO2)2(PO4)2 = Pb+2 + 2UO2+2 + 2PO4-3 - log_k -44.365 - delta_h -11.0 kcal +Przhevalskite 630 + Pb(UO2)2(PO4)2 = Pb+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.365 + delta_h -11 kcal -Uranophane 632 - Ca(UO2)2(SiO3OH)2 + 6H+ = Ca+2 + 2UO2+2 + 2H4SiO4 - log_k 17.489 +Uranophane 632 + Ca(UO2)2(SiO3OH)2 + 6 H+ = Ca+2 + 2 UO2+2 + 2 H4SiO4 + log_k 17.489 -CO2(g) - CO2 = CO2 - log_k -1.468 +CO2(g) + CO2 = CO2 + log_k -1.468 delta_h -4.776 kcal - -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365 O2(g) - O2 = O2 + O2 = O2 # log_k -2.960 # delta_h -1.844 kcal # log K from llnl.dat Aug 23, 2005 - log_k -2.8983 - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + log_k -2.8983 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 H2(g) - H2 = H2 - log_k -3.150 + H2 = H2 + log_k -3.15 delta_h -1.759 kcal N2(g) - N2 = N2 - log_k -3.260 + N2 = N2 + log_k -3.26 delta_h -1.358 kcal H2S(g) - H2S = H2S - log_k -0.997 - delta_h -4.570 kcal + H2S = H2S + log_k -0.997 + delta_h -4.57 kcal CH4(g) - CH4 = CH4 - log_k -2.860 + CH4 = CH4 + log_k -2.86 delta_h -3.373 kcal NH3(g) - NH3 = NH3 - log_k 1.770 - delta_h -8.170 kcal + NH3 = NH3 + log_k 1.77 + delta_h -8.17 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 + log_k 0 K+ + X- = KX - log_k 0.7 + log_k 0.7 Li+ + X- = LiX - log_k -0.08 + log_k -0.08 H+ + X- = HX - log_k 1.0 + log_k 1 NH4+ + X- = NH4X - log_k 0.6 + log_k 0.6 - Ca+2 + 2X- = CaX2 - log_k 0.8 + Ca+2 + 2 X- = CaX2 + log_k 0.8 - Mg+2 + 2X- = MgX2 - log_k 0.6 + Mg+2 + 2 X- = MgX2 + log_k 0.6 - Sr+2 + 2X- = SrX2 - log_k 0.91 + Sr+2 + 2 X- = SrX2 + log_k 0.91 - Ba+2 + 2X- = BaX2 - log_k 0.91 + Ba+2 + 2 X- = BaX2 + log_k 0.91 - Mn+2 + 2X- = MnX2 - log_k 0.52 + Mn+2 + 2 X- = MnX2 + log_k 0.52 - Fe+2 + 2X- = FeX2 - log_k 0.44 + Fe+2 + 2 X- = FeX2 + log_k 0.44 - Cu+2 + 2X- = CuX2 - log_k 0.6 + Cu+2 + 2 X- = CuX2 + log_k 0.6 - Zn+2 + 2X- = ZnX2 - log_k 0.8 + Zn+2 + 2 X- = ZnX2 + log_k 0.8 - Cd+2 + 2X- = CdX2 - log_k 0.8 + Cd+2 + 2 X- = CdX2 + log_k 0.8 - Pb+2 + 2X- = PbX2 - log_k 1.05 + Pb+2 + 2 X- = PbX2 + log_k 1.05 - Al+3 + 3X- = AlX3 - log_k 0.67 + Al+3 + 3 X- = AlX3 + log_k 0.67 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES -# All surface data from +# All surface data from # Dzombak and Morel, 1990 # # # Acid-base data from table 5.7 # -# strong binding site--Hfo_s, +# strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### # CATIONS # @@ -3552,64 +3556,64 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 + log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Silver Hfo_sOH + Ag+ = Hfo_sOAg + H+ - log_k -1.72 + log_k -1.72 Hfo_wOH + Ag+ = Hfo_wOAg + H+ - log_k -5.3 # table 10.5 + log_k -5.3 # table 10.5 # Nickel Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.37 + log_k 0.37 Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 # table 10.5 + log_k -2.5 # table 10.5 # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 + log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.91 + log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 + log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 + log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 + log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 # table 10.5 + log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 + log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 # table 10.5 + log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -3619,17 +3623,17 @@ SURFACE_SPECIES # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Uranyl Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+ - log_k 5.2 # table 10.5 + log_k 5.2 # table 10.5 Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+ - log_k 2.8 # table 10.5 + log_k 2.8 # table 10.5 # Iron # Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ @@ -3641,83 +3645,83 @@ SURFACE_SPECIES # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k -0.95 + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ log_k -11.55 ############################################### # ANIONS # ############################################### # -# Anions from table 10.6 +# Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 + log_k 17.72 # Arsenate - Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O - log_k 29.31 + Hfo_wOH + AsO4-3 + 3 H+ = Hfo_wH2AsO4 + H2O + log_k 29.31 - Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O - log_k 23.51 + Hfo_wOH + AsO4-3 + 2 H+ = Hfo_wHAsO4- + H2O + log_k 23.51 Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3 - log_k 10.58 + log_k 10.58 # # Anions from table 10.7 # # Arsenite Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 + log_k 5.41 # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # Selenate Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O - log_k 7.73 + log_k 7.73 Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 - log_k 0.80 + log_k 0.8 # Selenite Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O - log_k 12.69 + log_k 12.69 Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2 - log_k 5.17 + log_k 5.17 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - log_k 8.7 + log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 + log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O # log_k 12.56 -# +# # Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O # log_k 20.62 @@ -3727,7 +3731,7 @@ RATES #K-feldspar ########### # -# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# Sverdrup, H.U., 1990, The kinetics of base cation release due to # chemical weathering: Lund University Press, Lund, 246 p. # # Example of KINETICS data block for K-feldspar rate: @@ -3742,28 +3746,28 @@ K-feldspar 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) 3 rem parm(2) = corrects for field rate relative to lab rate - 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) - - 10 dif_temp = 1/TK - 1/298 - 20 pk_H = 12.5 + 3134 * dif_temp - 30 pk_w = 15.3 + 1838 * dif_temp - 40 pk_OH = 14.2 + 3134 * dif_temp - 50 pk_CO2 = 14.6 + 1677 * dif_temp + 4 rem temp corr: from p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3134 * dif_temp + 30 pk_w = 15.3 + 1838 * dif_temp + 40 pk_OH = 14.2 + 3134 * dif_temp + 50 pk_CO2 = 14.6 + 1677 * dif_temp #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC - 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 - 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 - 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time + 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time 81 rem decrease rate on precipitation - 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 - 100 save moles + 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 + 100 save moles -end ########### #Albite ########### # -# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# Sverdrup, H.U., 1990, The kinetics of base cation release due to # chemical weathering: Lund University Press, Lund, 246 p. # # Example of KINETICS data block for Albite rate: @@ -3777,70 +3781,70 @@ Albite 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) 3 rem parm(2) = corrects for field rate relative to lab rate - 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) - - 10 dif_temp = 1/TK - 1/298 - 20 pk_H = 12.5 + 3359 * dif_temp - 30 pk_w = 14.8 + 2648 * dif_temp - 40 pk_OH = 13.7 + 3359 * dif_temp + 4 rem temp corr: from p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3359 * dif_temp + 30 pk_w = 14.8 + 2648 * dif_temp + 40 pk_OH = 13.7 + 3359 * dif_temp #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... - 50 pk_CO2 = 14.0 + 1677 * dif_temp + 50 pk_CO2 = 14 + 1677 * dif_temp #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC - 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 - 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 - 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time + 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time 81 rem decrease rate on precipitation - 90 if SR("Albite") > 1 then moles = moles * 0.1 - 100 save moles + 90 if SR("Albite") > 1 then moles = moles * 0.1 + 100 save moles -end ######## #Calcite ######## # -# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, +# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, # American Journal of Science, v. 278, p. 179-216. # # Example of KINETICS data block for calcite rate: # # KINETICS 1 -# Calcite +# Calcite # -tol 1e-8 # -m0 3.e-3 # -m 3.e-3 # -parms 5.0 0.6 Calcite -start - 1 REM Modified from Plummer and others, 1978 - 2 REM M = current moles of calcite - 3 REM M0 = initial moles of calcite - 4 REM parm(1) = Area/Volume, cm^2/L (or cm^2 per cell) - 5 REM parm(2) = exponent for M/M0 for surface area correction - 10 REM rate = 0 if no calcite and undersaturated - 20 si_cc = SI("Calcite") - 30 if (M <= 0 and si_cc < 0) then goto 300 - 40 k1 = 10^(0.198 - 444.0 / TK ) - 50 k2 = 10^(2.84 - 2177.0 / TK ) - 60 if TC <= 25 then k3 = 10^(-5.86 - 317.0 / TK ) - 70 if TC > 25 then k3 = 10^(-1.1 - 1737.0 / TK ) - 80 REM surface area calculation - 90 t = 1 - 100 if M0 > 0 then t = M/M0 - 110 if t = 0 then t = 1 - 120 area = PARM(1) * (t)^PARM(2) - 130 rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O") + 1 REM Modified from Plummer and others, 1978 + 2 REM M = current moles of calcite + 3 REM M0 = initial moles of calcite + 4 REM parm(1) = Area/Volume, cm^2/L (or cm^2 per cell) + 5 REM parm(2) = exponent for M/M0 for surface area correction + 10 REM rate = 0 if no calcite and undersaturated + 20 si_cc = SI("Calcite") + 30 if (M <= 0 and si_cc < 0) then goto 300 + 40 k1 = 10^(0.198 - 444 / TK ) + 50 k2 = 10^(2.84 - 2177 / TK ) + 60 if TC <= 25 then k3 = 10^(-5.86 - 317 / TK ) + 70 if TC > 25 then k3 = 10^(-1.1 - 1737 / TK ) + 80 REM surface area calculation + 90 t = 1 + 100 if M0 > 0 then t = M/M0 + 110 if t = 0 then t = 1 + 120 area = PARM(1) * (t)^PARM(2) + 130 rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O") 140 REM 1e-3 converts mmol to mol - 150 rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc)) - 160 moles = rate * TIME + 150 rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc)) + 160 moles = rate * TIME 170 REM do not dissolve more calcite than present - 180 if (moles > M) then moles = M - 190 if (moles >= 0) then goto 300 + 180 if (moles > M) then moles = M + 190 if (moles >= 0) then goto 300 200 REM do not precipitate more Ca or C(4) than present - 210 temp = TOT("Ca") - 220 mc = TOT("C(4)") - 230 if mc < temp then temp = mc - 240 if -moles > temp then moles = -temp + 210 temp = TOT("Ca") + 220 mc = TOT("C(4)") + 230 if mc < temp then temp = mc + 240 if -moles > temp then moles = -temp 300 SAVE moles -end @@ -3848,26 +3852,26 @@ Calcite #Pyrite ####### # -# Williamson, M.A. and Rimstidt, J.D., 1994, +# Williamson, M.A. and Rimstidt, J.D., 1994, # Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. # # Example of KINETICS data block for pyrite rate: # KINETICS 1 -# Pyrite +# Pyrite # -tol 1e-8 # -m0 5.e-4 # -m 5.e-4 -# -parms 2.0 0.67 .5 -0.11 +# -parms 2.0 0.67 .5 -0.11 Pyrite -start - 1 rem Williamson and Rimstidt, 1994 - 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) - 3 rem parm(3) = exp for O2 parm(4) = exp for H+ - + 1 rem Williamson and Rimstidt, 1994 + 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 3 rem parm(3) = exp for O2 parm(4) = exp for H+ + 10 if (m <= 0) then goto 200 20 if (si("Pyrite") >= 0) then goto 200 - 25 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) - 30 moles = 10^rate * time + 25 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time 40 if (moles > m) then moles = m 200 save moles -end @@ -3885,16 +3889,16 @@ Pyrite # -m 5e-3 Organic_C -start - 1 rem Additive Monod kinetics - 2 rem Electron acceptors: O2, NO3, and SO4 + 1 rem Additive Monod kinetics + 2 rem Electron acceptors: O2, NO3, and SO4 10 if (m <= 0) then goto 200 - 20 mO2 = mol("O2") - 30 mNO3 = tot("N(5)") - 40 mSO4 = tot("S(6)") - 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) - 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) - 70 moles = rate * m * (m/m0) * time + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time 80 if (moles > m) then moles = m 200 save moles -end @@ -3913,222 +3917,222 @@ Organic_C # -m 0.1 Pyrolusite -start - 5 if (m <= 0.0) then goto 200 - 7 sr_pl = sr("Pyrolusite") - 9 if abs(1 - sr_pl) < 0.1 then goto 200 - 10 if (sr_pl > 1.0) then goto 100 + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 - 30 Fe_t = tot("Fe(2)") - 32 if Fe_t < 1.e-8 then goto 200 - 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) - 50 if moles > Fe_t / 2 then moles = Fe_t / 2 - 70 if moles > m then moles = m - 90 goto 200 - 100 Mn_t = tot("Mn") - 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time - 120 if moles <= -Mn_t then moles = -Mn_t - 200 save moles + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles -end SURFACE_MASTER_SPECIES # Monodentate 60% - H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH - H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH + H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH + H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH # Diprotic 40% H_ab H_abH2; H_ad H_adH2; H_af H_afH2; H_ah H_ahH2 H_bc H_bcH2; H_be H_beH2; H_bg H_bgH2; H_cd H_cdH2 H_cf H_cfH2; H_ch H_chH2; H_de H_deH2; H_dg H_dgH2 SURFACE_SPECIES - H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; H_dH = H_dH; log_k 0; - H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; H_hH = H_hH; log_k 0; + H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; H_dH = H_dH; log_k 0 + H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; H_hH = H_hH; log_k 0 - H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0; - H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0; - H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0; - H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0; + H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0 + H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0 + H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0 + H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0 # Protons - H_aH = H_a- + H+; log_k -1.59 - H_bH = H_b- + H+; log_k -2.70 - H_cH = H_c- + H+; log_k -3.82 - H_dH = H_d- + H+; log_k -4.93 - - H_eH = H_e- + H+; log_k -6.88 - H_fH = H_f- + H+; log_k -8.72 - H_gH = H_g- + H+; log_k -10.56 - H_hH = H_h- + H+; log_k -12.40 - - H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.70 + H_aH = H_a- + H+; log_k -1.59 + H_bH = H_b- + H+; log_k -2.7 + H_cH = H_c- + H+; log_k -3.82 + H_dH = H_d- + H+; log_k -4.93 + + H_eH = H_e- + H+; log_k -6.88 + H_fH = H_f- + H+; log_k -8.72 + H_gH = H_g- + H+; log_k -10.56 + H_hH = H_h- + H+; log_k -12.4 + + H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.7 H_adH2 = H_adH- + H+; log_k -1.59; H_adH- = H_ad-2 + H+; log_k -4.93 H_afH2 = H_afH- + H+; log_k -1.59; H_afH- = H_af-2 + H+; log_k -8.72 - H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.40 - H_bcH2 = H_bcH- + H+; log_k -2.70; H_bcH- = H_bc-2 + H+; log_k -3.82 - H_beH2 = H_beH- + H+; log_k -2.70; H_beH- = H_be-2 + H+; log_k -6.88 - H_bgH2 = H_bgH- + H+; log_k -2.70; H_bgH- = H_bg-2 + H+; log_k -10.56 + H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.4 + H_bcH2 = H_bcH- + H+; log_k -2.7; H_bcH- = H_bc-2 + H+; log_k -3.82 + H_beH2 = H_beH- + H+; log_k -2.7; H_beH- = H_be-2 + H+; log_k -6.88 + H_bgH2 = H_bgH- + H+; log_k -2.7; H_bgH- = H_bg-2 + H+; log_k -10.56 H_cdH2 = H_cdH- + H+; log_k -3.82; H_cdH- = H_cd-2 + H+; log_k -4.93 H_cfH2 = H_cfH- + H+; log_k -3.82; H_cfH- = H_cf-2 + H+; log_k -8.72 - H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.40 + H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.4 H_deH2 = H_deH- + H+; log_k -4.93; H_deH- = H_de-2 + H+; log_k -6.88 H_dgH2 = H_dgH- + H+; log_k -4.93; H_dgH- = H_dg-2 + H+; log_k -10.56 # Mg From Lofts and Tipping, 2000 - H_aH + Mg+2 = H_aMg+ + H+; log_k -3.30 - H_bH + Mg+2 = H_bMg+ + H+; log_k -3.30 - H_cH + Mg+2 = H_cMg+ + H+; log_k -3.30 - H_dH + Mg+2 = H_dMg+ + H+; log_k -3.30 + H_aH + Mg+2 = H_aMg+ + H+; log_k -3.3 + H_bH + Mg+2 = H_bMg+ + H+; log_k -3.3 + H_cH + Mg+2 = H_cMg+ + H+; log_k -3.3 + H_dH + Mg+2 = H_dMg+ + H+; log_k -3.3 - H_eH + Mg+2 = H_eMg+ + H+; log_k -7.12 - H_fH + Mg+2 = H_fMg+ + H+; log_k -7.12 - H_gH + Mg+2 = H_gMg+ + H+; log_k -7.12 - H_hH + Mg+2 = H_hMg+ + H+; log_k -7.12 + H_eH + Mg+2 = H_eMg+ + H+; log_k -7.12 + H_fH + Mg+2 = H_fMg+ + H+; log_k -7.12 + H_gH + Mg+2 = H_gMg+ + H+; log_k -7.12 + H_hH + Mg+2 = H_hMg+ + H+; log_k -7.12 - H_abH2 + Mg+2 = H_abMg + 2H+; log_k -6.60 - H_adH2 + Mg+2 = H_adMg + 2H+; log_k -6.60 - H_afH2 + Mg+2 = H_afMg + 2H+; log_k -10.42 - H_ahH2 + Mg+2 = H_ahMg + 2H+; log_k -10.42 - H_bcH2 + Mg+2 = H_bcMg + 2H+; log_k -6.60 - H_beH2 + Mg+2 = H_beMg + 2H+; log_k -10.42 - H_bgH2 + Mg+2 = H_bgMg + 2H+; log_k -10.42 - H_cdH2 + Mg+2 = H_cdMg + 2H+; log_k -6.60 - H_cfH2 + Mg+2 = H_cfMg + 2H+; log_k -10.42 - H_chH2 + Mg+2 = H_chMg + 2H+; log_k -10.42 - H_deH2 + Mg+2 = H_deMg + 2H+; log_k -10.42 - H_dgH2 + Mg+2 = H_dgMg + 2H+; log_k -10.42 + H_abH2 + Mg+2 = H_abMg + 2 H+; log_k -6.6 + H_adH2 + Mg+2 = H_adMg + 2 H+; log_k -6.6 + H_afH2 + Mg+2 = H_afMg + 2 H+; log_k -10.42 + H_ahH2 + Mg+2 = H_ahMg + 2 H+; log_k -10.42 + H_bcH2 + Mg+2 = H_bcMg + 2 H+; log_k -6.6 + H_beH2 + Mg+2 = H_beMg + 2 H+; log_k -10.42 + H_bgH2 + Mg+2 = H_bgMg + 2 H+; log_k -10.42 + H_cdH2 + Mg+2 = H_cdMg + 2 H+; log_k -6.6 + H_cfH2 + Mg+2 = H_cfMg + 2 H+; log_k -10.42 + H_chH2 + Mg+2 = H_chMg + 2 H+; log_k -10.42 + H_deH2 + Mg+2 = H_deMg + 2 H+; log_k -10.42 + H_dgH2 + Mg+2 = H_dgMg + 2 H+; log_k -10.42 # Calcium, Lofts and Tipping, 2000 - H_aH + Ca+2 = H_aCa+ + H+; log_k -3.20 - H_bH + Ca+2 = H_bCa+ + H+; log_k -3.20 - H_cH + Ca+2 = H_cCa+ + H+; log_k -3.20 - H_dH + Ca+2 = H_dCa+ + H+; log_k -3.20 + H_aH + Ca+2 = H_aCa+ + H+; log_k -3.2 + H_bH + Ca+2 = H_bCa+ + H+; log_k -3.2 + H_cH + Ca+2 = H_cCa+ + H+; log_k -3.2 + H_dH + Ca+2 = H_dCa+ + H+; log_k -3.2 - H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99 - H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99 - H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99 - H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99 + H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99 + H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99 + H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99 + H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99 - H_abH2 + Ca+2 = H_abCa + 2H+; log_k -6.40 - H_adH2 + Ca+2 = H_adCa + 2H+; log_k -6.40 - H_afH2 + Ca+2 = H_afCa + 2H+; log_k -7.45 - H_ahH2 + Ca+2 = H_ahCa + 2H+; log_k -10.2 - H_bcH2 + Ca+2 = H_bcCa + 2H+; log_k -6.40 - H_beH2 + Ca+2 = H_beCa + 2H+; log_k -10.2 - H_bgH2 + Ca+2 = H_bgCa + 2H+; log_k -10.2 - H_cdH2 + Ca+2 = H_cdCa + 2H+; log_k -6.40 - H_cfH2 + Ca+2 = H_cfCa + 2H+; log_k -10.2 - H_chH2 + Ca+2 = H_chCa + 2H+; log_k -10.2 - H_deH2 + Ca+2 = H_deCa + 2H+; log_k -10.2 - H_dgH2 + Ca+2 = H_dgCa + 2H+; log_k -10.2 + H_abH2 + Ca+2 = H_abCa + 2 H+; log_k -6.4 + H_adH2 + Ca+2 = H_adCa + 2 H+; log_k -6.4 + H_afH2 + Ca+2 = H_afCa + 2 H+; log_k -7.45 + H_ahH2 + Ca+2 = H_ahCa + 2 H+; log_k -10.2 + H_bcH2 + Ca+2 = H_bcCa + 2 H+; log_k -6.4 + H_beH2 + Ca+2 = H_beCa + 2 H+; log_k -10.2 + H_bgH2 + Ca+2 = H_bgCa + 2 H+; log_k -10.2 + H_cdH2 + Ca+2 = H_cdCa + 2 H+; log_k -6.4 + H_cfH2 + Ca+2 = H_cfCa + 2 H+; log_k -10.2 + H_chH2 + Ca+2 = H_chCa + 2 H+; log_k -10.2 + H_deH2 + Ca+2 = H_deCa + 2 H+; log_k -10.2 + H_dgH2 + Ca+2 = H_dgCa + 2 H+; log_k -10.2 # Nickel - H_aH + Ni+2 = H_aNi+ + H+; log_k -1.4 - H_bH + Ni+2 = H_bNi+ + H+; log_k -1.4 - H_cH + Ni+2 = H_cNi+ + H+; log_k -1.4 - H_dH + Ni+2 = H_dNi+ + H+; log_k -1.4 + H_aH + Ni+2 = H_aNi+ + H+; log_k -1.4 + H_bH + Ni+2 = H_bNi+ + H+; log_k -1.4 + H_cH + Ni+2 = H_cNi+ + H+; log_k -1.4 + H_dH + Ni+2 = H_dNi+ + H+; log_k -1.4 - H_eH + Ni+2 = H_eNi+ + H+; log_k -4.5 - H_fH + Ni+2 = H_fNi+ + H+; log_k -4.5 - H_gH + Ni+2 = H_gNi+ + H+; log_k -4.5 - H_hH + Ni+2 = H_hNi+ + H+; log_k -4.5 + H_eH + Ni+2 = H_eNi+ + H+; log_k -4.5 + H_fH + Ni+2 = H_fNi+ + H+; log_k -4.5 + H_gH + Ni+2 = H_gNi+ + H+; log_k -4.5 + H_hH + Ni+2 = H_hNi+ + H+; log_k -4.5 - H_abH2 + Ni+2 = H_abNi + 2H+; log_k -2.8 - H_adH2 + Ni+2 = H_adNi + 2H+; log_k -2.8 - H_afH2 + Ni+2 = H_afNi + 2H+; log_k -5.9 - H_ahH2 + Ni+2 = H_ahNi + 2H+; log_k -5.9 - H_bcH2 + Ni+2 = H_bcNi + 2H+; log_k -2.8 - H_beH2 + Ni+2 = H_beNi + 2H+; log_k -5.9 - H_bgH2 + Ni+2 = H_bgNi + 2H+; log_k -5.9 - H_cdH2 + Ni+2 = H_cdNi + 2H+; log_k -2.8 - H_cfH2 + Ni+2 = H_cfNi + 2H+; log_k -5.9 - H_chH2 + Ni+2 = H_chNi + 2H+; log_k -5.9 - H_deH2 + Ni+2 = H_deNi + 2H+; log_k -5.9 - H_dgH2 + Ni+2 = H_dgNi + 2H+; log_k -5.9 + H_abH2 + Ni+2 = H_abNi + 2 H+; log_k -2.8 + H_adH2 + Ni+2 = H_adNi + 2 H+; log_k -2.8 + H_afH2 + Ni+2 = H_afNi + 2 H+; log_k -5.9 + H_ahH2 + Ni+2 = H_ahNi + 2 H+; log_k -5.9 + H_bcH2 + Ni+2 = H_bcNi + 2 H+; log_k -2.8 + H_beH2 + Ni+2 = H_beNi + 2 H+; log_k -5.9 + H_bgH2 + Ni+2 = H_bgNi + 2 H+; log_k -5.9 + H_cdH2 + Ni+2 = H_cdNi + 2 H+; log_k -2.8 + H_cfH2 + Ni+2 = H_cfNi + 2 H+; log_k -5.9 + H_chH2 + Ni+2 = H_chNi + 2 H+; log_k -5.9 + H_deH2 + Ni+2 = H_deNi + 2 H+; log_k -5.9 + H_dgH2 + Ni+2 = H_dgNi + 2 H+; log_k -5.9 # Copper - H_aH + Cu+2 = H_aCu+ + H+; log_k -0.63 - H_bH + Cu+2 = H_bCu+ + H+; log_k -0.63 - H_cH + Cu+2 = H_cCu+ + H+; log_k -0.63 - H_dH + Cu+2 = H_dCu+ + H+; log_k -0.63 + H_aH + Cu+2 = H_aCu+ + H+; log_k -0.63 + H_bH + Cu+2 = H_bCu+ + H+; log_k -0.63 + H_cH + Cu+2 = H_cCu+ + H+; log_k -0.63 + H_dH + Cu+2 = H_dCu+ + H+; log_k -0.63 - H_eH + Cu+2 = H_eCu+ + H+; log_k -3.75 - H_fH + Cu+2 = H_fCu+ + H+; log_k -3.75 - H_gH + Cu+2 = H_gCu+ + H+; log_k -3.75 - H_hH + Cu+2 = H_hCu+ + H+; log_k -3.75 + H_eH + Cu+2 = H_eCu+ + H+; log_k -3.75 + H_fH + Cu+2 = H_fCu+ + H+; log_k -3.75 + H_gH + Cu+2 = H_gCu+ + H+; log_k -3.75 + H_hH + Cu+2 = H_hCu+ + H+; log_k -3.75 - H_abH2 + Cu+2 = H_abCu + 2H+; log_k -1.26 - H_adH2 + Cu+2 = H_adCu + 2H+; log_k -1.26 - H_afH2 + Cu+2 = H_afCu + 2H+; log_k -4.38 - H_ahH2 + Cu+2 = H_ahCu + 2H+; log_k -4.38 - H_bcH2 + Cu+2 = H_bcCu + 2H+; log_k -1.26 - H_beH2 + Cu+2 = H_beCu + 2H+; log_k -4.38 - H_bgH2 + Cu+2 = H_bgCu + 2H+; log_k -4.38 - H_cdH2 + Cu+2 = H_cdCu + 2H+; log_k -1.26 - H_cfH2 + Cu+2 = H_cfCu + 2H+; log_k -4.38 - H_chH2 + Cu+2 = H_chCu + 2H+; log_k -4.38 - H_deH2 + Cu+2 = H_deCu + 2H+; log_k -4.38 - H_dgH2 + Cu+2 = H_dgCu + 2H+; log_k -4.38 + H_abH2 + Cu+2 = H_abCu + 2 H+; log_k -1.26 + H_adH2 + Cu+2 = H_adCu + 2 H+; log_k -1.26 + H_afH2 + Cu+2 = H_afCu + 2 H+; log_k -4.38 + H_ahH2 + Cu+2 = H_ahCu + 2 H+; log_k -4.38 + H_bcH2 + Cu+2 = H_bcCu + 2 H+; log_k -1.26 + H_beH2 + Cu+2 = H_beCu + 2 H+; log_k -4.38 + H_bgH2 + Cu+2 = H_bgCu + 2 H+; log_k -4.38 + H_cdH2 + Cu+2 = H_cdCu + 2 H+; log_k -1.26 + H_cfH2 + Cu+2 = H_cfCu + 2 H+; log_k -4.38 + H_chH2 + Cu+2 = H_chCu + 2 H+; log_k -4.38 + H_deH2 + Cu+2 = H_deCu + 2 H+; log_k -4.38 + H_dgH2 + Cu+2 = H_dgCu + 2 H+; log_k -4.38 # Zinc - H_aH + Zn+2 = H_aZn+ + H+; log_k -1.7 - H_bH + Zn+2 = H_bZn+ + H+; log_k -1.7 - H_cH + Zn+2 = H_cZn+ + H+; log_k -1.7 - H_dH + Zn+2 = H_dZn+ + H+; log_k -1.7 + H_aH + Zn+2 = H_aZn+ + H+; log_k -1.7 + H_bH + Zn+2 = H_bZn+ + H+; log_k -1.7 + H_cH + Zn+2 = H_cZn+ + H+; log_k -1.7 + H_dH + Zn+2 = H_dZn+ + H+; log_k -1.7 - H_eH + Zn+2 = H_eZn+ + H+; log_k -4.9 - H_fH + Zn+2 = H_fZn+ + H+; log_k -4.9 - H_gH + Zn+2 = H_gZn+ + H+; log_k -4.9 - H_hH + Zn+2 = H_hZn+ + H+; log_k -4.9 + H_eH + Zn+2 = H_eZn+ + H+; log_k -4.9 + H_fH + Zn+2 = H_fZn+ + H+; log_k -4.9 + H_gH + Zn+2 = H_gZn+ + H+; log_k -4.9 + H_hH + Zn+2 = H_hZn+ + H+; log_k -4.9 - H_abH2 + Zn+2 = H_abZn + 2H+; log_k -2.4 - H_adH2 + Zn+2 = H_adZn + 2H+; log_k -2.4 - H_afH2 + Zn+2 = H_afZn + 2H+; log_k -6.6 - H_ahH2 + Zn+2 = H_ahZn + 2H+; log_k -6.6 - H_bcH2 + Zn+2 = H_bcZn + 2H+; log_k -2.4 - H_beH2 + Zn+2 = H_beZn + 2H+; log_k -6.6 - H_bgH2 + Zn+2 = H_bgZn + 2H+; log_k -6.6 - H_cdH2 + Zn+2 = H_cdZn + 2H+; log_k -2.4 - H_cfH2 + Zn+2 = H_cfZn + 2H+; log_k -6.6 - H_chH2 + Zn+2 = H_chZn + 2H+; log_k -6.6 - H_deH2 + Zn+2 = H_deZn + 2H+; log_k -6.6 - H_dgH2 + Zn+2 = H_dgZn + 2H+; log_k -6.6 + H_abH2 + Zn+2 = H_abZn + 2 H+; log_k -2.4 + H_adH2 + Zn+2 = H_adZn + 2 H+; log_k -2.4 + H_afH2 + Zn+2 = H_afZn + 2 H+; log_k -6.6 + H_ahH2 + Zn+2 = H_ahZn + 2 H+; log_k -6.6 + H_bcH2 + Zn+2 = H_bcZn + 2 H+; log_k -2.4 + H_beH2 + Zn+2 = H_beZn + 2 H+; log_k -6.6 + H_bgH2 + Zn+2 = H_bgZn + 2 H+; log_k -6.6 + H_cdH2 + Zn+2 = H_cdZn + 2 H+; log_k -2.4 + H_cfH2 + Zn+2 = H_cfZn + 2 H+; log_k -6.6 + H_chH2 + Zn+2 = H_chZn + 2 H+; log_k -6.6 + H_deH2 + Zn+2 = H_deZn + 2 H+; log_k -6.6 + H_dgH2 + Zn+2 = H_dgZn + 2 H+; log_k -6.6 # Cadmium - H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52 - H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52 - H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52 - H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52 + H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52 + H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52 + H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52 + H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52 - H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57 - H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57 - H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57 - H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57 + H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57 + H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57 + H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57 + H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57 - H_abH2 + Cd+2 = H_abCd + 2H+; log_k -3.04 - H_adH2 + Cd+2 = H_adCd + 2H+; log_k -3.04 - H_afH2 + Cd+2 = H_afCd + 2H+; log_k -7.09 - H_ahH2 + Cd+2 = H_ahCd + 2H+; log_k -7.09 - H_bcH2 + Cd+2 = H_bcCd + 2H+; log_k -3.04 - H_beH2 + Cd+2 = H_beCd + 2H+; log_k -7.09 - H_bgH2 + Cd+2 = H_bgCd + 2H+; log_k -7.09 - H_cdH2 + Cd+2 = H_cdCd + 2H+; log_k -3.04 - H_cfH2 + Cd+2 = H_cfCd + 2H+; log_k -7.09 - H_chH2 + Cd+2 = H_chCd + 2H+; log_k -7.09 - H_deH2 + Cd+2 = H_deCd + 2H+; log_k -7.09 - H_dgH2 + Cd+2 = H_dgCd + 2H+; log_k -7.09 + H_abH2 + Cd+2 = H_abCd + 2 H+; log_k -3.04 + H_adH2 + Cd+2 = H_adCd + 2 H+; log_k -3.04 + H_afH2 + Cd+2 = H_afCd + 2 H+; log_k -7.09 + H_ahH2 + Cd+2 = H_ahCd + 2 H+; log_k -7.09 + H_bcH2 + Cd+2 = H_bcCd + 2 H+; log_k -3.04 + H_beH2 + Cd+2 = H_beCd + 2 H+; log_k -7.09 + H_bgH2 + Cd+2 = H_bgCd + 2 H+; log_k -7.09 + H_cdH2 + Cd+2 = H_cdCd + 2 H+; log_k -3.04 + H_cfH2 + Cd+2 = H_cfCd + 2 H+; log_k -7.09 + H_chH2 + Cd+2 = H_chCd + 2 H+; log_k -7.09 + H_deH2 + Cd+2 = H_deCd + 2 H+; log_k -7.09 + H_dgH2 + Cd+2 = H_dgCd + 2 H+; log_k -7.09 # Plumbum (Lead) - H_aH + Pb+2 = H_aPb+ + H+; log_k -0.81 - H_bH + Pb+2 = H_bPb+ + H+; log_k -0.81 - H_cH + Pb+2 = H_cPb+ + H+; log_k -0.81 - H_dH + Pb+2 = H_dPb+ + H+; log_k -0.81 + H_aH + Pb+2 = H_aPb+ + H+; log_k -0.81 + H_bH + Pb+2 = H_bPb+ + H+; log_k -0.81 + H_cH + Pb+2 = H_cPb+ + H+; log_k -0.81 + H_dH + Pb+2 = H_dPb+ + H+; log_k -0.81 - H_eH + Pb+2 = H_ePb+ + H+; log_k -3.04 - H_fH + Pb+2 = H_fPb+ + H+; log_k -3.04 - H_gH + Pb+2 = H_gPb+ + H+; log_k -3.04 - H_hH + Pb+2 = H_hPb+ + H+; log_k -3.04 + H_eH + Pb+2 = H_ePb+ + H+; log_k -3.04 + H_fH + Pb+2 = H_fPb+ + H+; log_k -3.04 + H_gH + Pb+2 = H_gPb+ + H+; log_k -3.04 + H_hH + Pb+2 = H_hPb+ + H+; log_k -3.04 + + H_abH2 + Pb+2 = H_abPb + 2 H+; log_k -1.62 + H_adH2 + Pb+2 = H_adPb + 2 H+; log_k -1.62 + H_afH2 + Pb+2 = H_afPb + 2 H+; log_k -3.85 + H_ahH2 + Pb+2 = H_ahPb + 2 H+; log_k -3.85 + H_bcH2 + Pb+2 = H_bcPb + 2 H+; log_k -1.62 + H_beH2 + Pb+2 = H_bePb + 2 H+; log_k -3.85 + H_bgH2 + Pb+2 = H_bgPb + 2 H+; log_k -3.85 + H_cdH2 + Pb+2 = H_cdPb + 2 H+; log_k -1.62 + H_cfH2 + Pb+2 = H_cfPb + 2 H+; log_k -3.85 + H_chH2 + Pb+2 = H_chPb + 2 H+; log_k -3.85 + H_deH2 + Pb+2 = H_dePb + 2 H+; log_k -3.85 + H_dgH2 + Pb+2 = H_dgPb + 2 H+; log_k -3.85 - H_abH2 + Pb+2 = H_abPb + 2H+; log_k -1.62 - H_adH2 + Pb+2 = H_adPb + 2H+; log_k -1.62 - H_afH2 + Pb+2 = H_afPb + 2H+; log_k -3.85 - H_ahH2 + Pb+2 = H_ahPb + 2H+; log_k -3.85 - H_bcH2 + Pb+2 = H_bcPb + 2H+; log_k -1.62 - H_beH2 + Pb+2 = H_bePb + 2H+; log_k -3.85 - H_bgH2 + Pb+2 = H_bgPb + 2H+; log_k -3.85 - H_cdH2 + Pb+2 = H_cdPb + 2H+; log_k -1.62 - H_cfH2 + Pb+2 = H_cfPb + 2H+; log_k -3.85 - H_chH2 + Pb+2 = H_chPb + 2H+; log_k -3.85 - H_deH2 + Pb+2 = H_dePb + 2H+; log_k -3.85 - H_dgH2 + Pb+2 = H_dgPb + 2H+; log_k -3.85 - END diff --git a/database/core10.dat b/database/core10.dat index 0c77db5f..5b147d43 100644 --- a/database/core10.dat +++ b/database/core10.dat @@ -1,6824 +1,6824 @@ -# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu -# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) -# Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, -# and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. - # http://dx.doi.org/10.1016/j.gca.2017.06.023 -# -# Downloaded April 26, 2018 -# -# Paraphrase from abstract: -# This database is a compilation and careful validation of a -# comprehensive PHREEQC database, which combines the advantages -# of the default databases phreeqc.dat (carefully vetted data, molar volumes) -# and llnl.dat (large diversity of species), and should be of broad use to -# anyone seeking to model aqueous geochemistry at pressures that -# differ from 1 bar. -# -# Extrapolation algorithms: -# 64cri/cob: ? (12 aq species, all also with supcrt92) -# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases) -# Constant H approx = Constant enthalpy approximation (76 solids) -# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species) -# Marion+12 (NH4Cl, NH4HCO3) -# supcrt92 = SUPCRT92 (329 aq, solids, gases) -# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) -# -# References: -# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat) -# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g)) -# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes) -# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite) -# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental) -# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume) -# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids) -# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine) -# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515) -# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) -# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) -# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) -# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) -# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) -# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) -# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) -# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes) -# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume) -# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume) -# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3) -# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite) -# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4) -# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) -# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S]) -# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids) -# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515) -# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid) -# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes) -# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g)) -# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes) -# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite) -# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes) -# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes) -# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O) -# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes) -# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite) -# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes) -# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S) -# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4) -# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae†MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite) -# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases) -# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes) -# WebMineral: http://www.webmineral.com (38 solid molar volumes) -# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite) -# -# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite) -# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite) -# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+) -# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na) -# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite) -# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids) -# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids) -# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite) -# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime: Amer. Mineral., 67, 736-748. (Analcime) -# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite: Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite) -# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite) -# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite) -# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice) -# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite) -# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4) -# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq)) -# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4) -# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3) -# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids) -# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids) -# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids) -# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl) -# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids) -# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite) -# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids) -# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays) -# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase) - -# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used. - -# Example entry block: - -# Formation reaction from basis species -# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation -# log_k # at 25C, 1 bar, used if no -delta_H or -analytic -# -delta_H # molar enthalpy of reaction, used if no -analytic -# # deltafH # molar enthalpy of formation from reference compounds -# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2 -# # Range Tmin-Tmax # of validity of -analytic -# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations -# # Extrapol # extrapolation algorithm -# # Ref # references - -LLNL_AQUEOUS_MODEL_PARAMETERS --temperatures - 0.01 25 60 100 - 150 200 250 300 -#debye huckel a (adh) --dh_a - 0.4939 0.5114 0.5465 0.5995 - 0.6855 0.7994 0.9593 1.2180 -#debye huckel b (bdh) --dh_b - 0.3253 0.3288 0.3346 0.3421 - 0.3525 0.3639 0.3766 0.3925 --bdot - 0.0374 0.0410 0.0438 0.0460 - 0.0470 0.0470 0.0340 0 -#cco2 (coefficients for the Drummond (1981) polynomial) --co2_coefs - -1.0312 0.0012806 - 255.9 0.4445 - -0.001606 - -SOLUTION_MASTER_SPECIES - -#element species alk gfw_formula element_gfw - -Al Al+3 0 Al 26.9815 -Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 -B B(OH)3 0 B 10.811 -B(3) B(OH)3 0 B -36.44179 -C(-4) CH4 0 CH4 -33.31051 -C(-3) C2H6 0 C2H6 -30.54674 -C(-2) C2H4 0 C2H4 -28.08539 -C HCO3- 1 HCO3 12.011 -C(+2) CO 0 C -23.87691 -C(+4) HCO3- 1 HCO3 -22.05727 -Ca Ca+2 0 Ca 40.078 -Cl Cl- 0 Cl 35.4527 -Cl(-1) Cl- 0 Cl -17.43358 -Cl(1) ClO- 0 Cl -16.11094 -Cl(3) ClO2- 0 Cl -14.87484 -Cl(5) ClO3- 0 Cl -13.71476 -Cl(7) ClO4- 0 Cl -Co Co+2 0 Co 58.9332 -Co(+2) Co+2 0 Co -Co(+3) Co+3 0 Co -Cr CrO4-2 0 CrO4-2 51.9961 -Cr(+2) Cr+2 0 Cr -Cr(+3) Cr+3 0 Cr -Cr(+6) CrO4-2 0 Cr -Cu Cu+2 0 Cu 63.546 -Cu(+1) Cu+1 0 Cu -Cu(+2) Cu+2 0 Cu -E e- 0 0 0 -Eu Eu+3 0 Eu 151.965 -Eu(+2) Eu+2 0 Eu -Eu(+3) Eu+3 0 Eu -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2 Fe -Gd Gd+3 0 Gd 157.25 -Gd(+3) Gd+3 0 Gd -H H+ -1 H 1.0079 -H(0) H2 0 H -H(+1) H+ -1 0 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Mn(+6) MnO4-2 0 Mn -Mn(+7) MnO4- 0 Mn -Mo MoO4-2 0 Mo 95.94 -N NH3 1 N 14.0067 -N(-3) NH3 1 N -N(0) N2 0 N -N(+3) NO2- 0 N -N(+5) NO3- 0 N -Na Na+ 0 Na 22.9898 -Ni Ni+2 0 Ni 58.69 -O H2O 0 O 15.994 -O(-2) H2O 0 0 -O(0) O2 0 O -P HPO4-2 2 P 30.9738 -P(5) HPO4-2 2 P -S SO4-2 0 SO4 32.066 -S(-2) HS- 1 S -S(+2) S2O3-2 0 S -S(+3) S2O4-2 0 S -S(+4) SO3-2 0 S -S(+5) S2O5-2 0 S -S(+6) SO4-2 0 SO4 -S(+7) S2O8-2 0 S -S(+8) HSO5- 0 S -Sc Sc+3 0 Sc 44.9559 -Si SiO2 0 SiO2 28.0855 -Sm Sm+3 0 Sm 150.36 -Sm(+2) Sm+2 0 Sm -Sm(+3) Sm+3 0 Sm -Th Th+4 0 Th 232.0381 -Ti Ti(OH)4 0 Ti 47.88 -U UO2+2 0 U 238.0289 -U(+3) U+3 0 U -U(+4) U+4 0 U -U(+5) UO2+ 0 U -U(+6) UO2+2 0 U -Zn Zn+2 0 Zn 65.39 - -SOLUTION_SPECIES - -#------------------ -# 31 basis species -#------------------ - -Al+3 = Al+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -128.681 kcal/mol - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 - -B(OH)3 = B(OH)3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -256.82 kcal/mol - -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 - -Ca+2 = Ca+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -129.8 kcal/mol - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 - -Cl- = Cl- - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -39.933 kcal/mol - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 - -Co+2 = Co+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -13.9 kcal/mol - -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 - -CrO4-2 = CrO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -210.6 kcal/mol - -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 - -Cu+2 = Cu+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH 15.7 kcal/mol - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 - -e- = e- - -Eu+3 = Eu+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -144.7 kcal/mol - -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 - -Fe+2 = Fe+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -22.05 kcal/mol - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 - -Gd+3 = Gd+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -164.2 kcal/mol - -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 - -H+ = H+ - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -0 kJ/mol - -HCO3- = HCO3- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -164.898 kcal/mol - -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 - -HPO4-2 = HPO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -308.815 kcal/mol - -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 - -K+ = K+ - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -60.27 kcal/mol - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 - -Li+ = Li+ - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -66.552 kcal/mol - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 - -Mg+2 = Mg+2 - -llnl_gamma 8 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -111.367 kcal/mol - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 - -Mn+2 = Mn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -52.724 kcal/mol - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 - -MoO4-2 = MoO4-2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -238.5 kcal/mol - -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 - -NH3 = NH3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -19.44 kcal/mol - -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 - -Na+ = Na+ - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -57.433 kcal/mol - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 - -Ni+2 = Ni+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -12.9 kcal/mol - -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 - -H2O = H2O - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -68.317 kcal/mol - -SO4-2 = SO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -217.4 kcal/mol - -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 - -Sc+3 = Sc+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -146.8 kcal/mol - -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 - -SiO2 = SiO2 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -209.775 kcal/mol - -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 - -Sm+3 = Sm+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -165.2 kcal/mol - -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 - -Th+4 = Th+4 - -llnl_gamma 11 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -183.8 kcal/mol - -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 - -Ti(OH)4 = Ti(OH)4 - -llnl_gamma 3 - log_k 0 -# deltafH -0 kcal/mol - -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 - -UO2+2 = UO2+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -1019 kJ/mol - -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 - -Zn+2 = Zn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -36.66 kcal/mol - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 - -#------------------- -# 40 Redox couples -#------------------- - -2H2O = O2 + 4H+ + 4e- - -CO2_llnl_gamma - log_k -85.9951 - -delta_H 559.543 kJ/mol -# deltafH -2.9 kcal/mol - -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 -# Range 0-350 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 -# Extrapol supcrt92 -# Ref SHS89 - -SO4-2 + H+ = HS- + 2 O2 - -llnl_gamma 3.5 - log_k -138.3169 - -delta_H 869.226 kJ/mol -# deltafH -3.85 kcal/mol - -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 -# Range 0-350 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 -# Extrapol supcrt92 -# Ref SH88 - -.5 O2 + 2 HS- = S2-2 + H2O - -llnl_gamma 4.0 - log_k 33.2673 -# deltafH -0 kcal/mol - -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 - -mass_balance S(-2)2 -# Range 0-350 - -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 -# Extrapol supcrt92 -# Ref SH88 - -2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O - -llnl_gamma 4.0 - log_k -40.2906 -# deltafH -0 kcal/mol - -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 -# Range 0-350 - -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 -# Extrapol supcrt92 -# Ref SH88 - -H+ + HCO3- + H2O = CH4 + 2 O2 - -llnl_gamma 3.0 - log_k -144.1412 - -delta_H 863.599 kJ/mol -# deltafH -21.01 kcal/mol - -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 -# Range 0-350 - -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 -# Extrapol supcrt92 -# Ref SH90 - -2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 - -llnl_gamma 3.0 - log_k -228.6072 -# deltafH -0 kcal/mol - #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 - -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 -# Range 0-350 - -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 -# Extrapol supcrt92 -# Ref SH90 - -2 H+ + 2 HCO3- = C2H4 + 3 O2 - -llnl_gamma 3.0 - log_k -254.5034 - -delta_H 1446.6 kJ/mol -# deltafH 24.65 kcal/mol - #analytic -0.30329e2 0.71187e-1 -0.73140e5 - -analytic 6e-2 3.60e-2 -7.17e4 -# Range 0-350 - -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 -# Extrapol supcrt92 -# Ref SH90 - -HCO3- + H+ = CO + H2O + 0.5 O2 - -llnl_gamma 3.0 - log_k -41.7002 - -delta_H 277.069 kJ/mol -# deltafH -28.91 kcal/mol - -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 -# Range 0-350 - -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 -# Extrapol supcrt92 -# Ref SM93 - -Cl- + 0.5 O2 = ClO- - -llnl_gamma 4.0 - log_k -15.1014 - -delta_H 66.0361 kJ/mol -# deltafH -25.6 kcal/mol - -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 -# Range 0-350 - -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -O2 + Cl- = ClO2- - -llnl_gamma 4.0 - log_k -23.108 - -delta_H 112.688 kJ/mol -# deltafH -15.9 kcal/mol - -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 -# Range 0-350 - -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -1.5 O2 + Cl- = ClO3- - -llnl_gamma 3.5 - log_k -17.2608 - -delta_H 81.3077 kJ/mol -# deltafH -24.85 kcal/mol - -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 -# Range 0-350 - -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 -# Extrapol supcrt92 -# Ref SH88 - -2 O2 + Cl- = ClO4- - -llnl_gamma 3.5 - log_k -15.7091 - -delta_H 62.0194 kJ/mol -# deltafH -30.91 kcal/mol - -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 -# Range 0-350 - -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O - -llnl_gamma 5.0 - log_k -11.4845 - -delta_H 10.3198 kJ/mol -# deltafH 22 kcal/mol - -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 -# Range 0-350 - -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 - -llnl_gamma 4.5 - log_k -21.6373 - -delta_H 153.829 kJ/mol -# deltafH -34.3 kcal/mol - -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 -# Range 0-350 - -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C - -5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 - -llnl_gamma 9.0 - log_k 8.3842 - -delta_H -81.0336 kJ/mol -# deltafH -57 kcal/mol - -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 -# Range 0-350 - -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C - -Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 - -llnl_gamma 4.0 - log_k -18.7704 - -delta_H 145.877 kJ/mol -# deltafH 17.132 kcal/mol - -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 -# Range 0-350 - -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 - -llnl_gamma 4.5 - log_k -27.5115 - -delta_H 217.708 kJ/mol -# deltafH -126.1 kcal/mol - -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 -# Range 0-350 - -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O - -llnl_gamma 9.0 - log_k 8.4899 - -delta_H -97.209 kJ/mol -# deltafH -11.85 kcal/mol - -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 -# Range 0-350 - -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -H2O = H2 + 0.5 O2 - -CO2_llnl_gamma - log_k -46.1066 - -delta_H 275.588 kJ/mol -# deltafH -1 kcal/mol - -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 -# Range 0-350 - -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 -# Extrapol supcrt92 -# Ref SHS89 - -SO4-2 + H+ + 0.5 O2 = HSO5- - -llnl_gamma 4.0 - log_k -17.2865 - -delta_H 140.038 kJ/mol -# deltafH -185.38 kcal/mol - -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 -# Range 0-350 - -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O - -llnl_gamma 5.0 - log_k -4.0811 - -delta_H -65.2892 kJ/mol -# deltafH -34.895 kcal/mol - -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 -# Range 0-350 - -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 76mac match - -2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ - -llnl_gamma 4.0 - log_k -32.4146 - -delta_H 151.703 kJ/mol -# deltafH -156 kcal/mol - -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 -# Range 0-350 - -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 NH3 + 1.5 O2 = N2 + 3 H2O - -llnl_gamma 3.0 - log_k 116.4609 - -delta_H -687.08 kJ/mol -# deltafH -2.495 kcal/mol - -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 -# Range 0-350 - -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 -# Extrapol supcrt92 -# Ref SHS89 - -1.5 O2 + NH3 = NO2- + H+ + H2O - -llnl_gamma 3.0 - log_k +46.8653 - -delta_H -290.901 kJ/mol -# deltafH -25 kcal/mol - -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 -# Range 0-350 - -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 -# Extrapol supcrt92 -# Ref SH88 - -2 O2 + NH3 = NO3- + H+ + H2O - -llnl_gamma 3.0 - log_k 62.1001 - -delta_H -387.045 kJ/mol -# deltafH -49.429 kcal/mol - -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 -# Range 0-350 - -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 -# Extrapol supcrt92 -# Ref SH88 - -2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O - -llnl_gamma 5.0 - log_k -25.2076 -# deltafH -0 kcal/mol - -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 -# Range 0-350 - -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 -# Extrapol supcrt92 -# Ref SSW+97 - -2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O - -llnl_gamma 4.0 - log_k 41.8289 -# deltafH -0 kcal/mol - -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 -# Range 0-350 - -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 -# Extrapol supcrt92 -# Ref SSW+97 - -2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O - -llnl_gamma 4.0 - log_k 70.7489 -# deltafH -0 kcal/mol - -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 -# Range 0-350 - -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 -# Extrapol supcrt92 -# Ref SH88 - -O2 + H+ + 3 HS- = S3-2 + 2 H2O - -llnl_gamma 4.0 - log_k 79.3915 -# deltafH -0 kcal/mol - -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 - -mass_balance S(-2)3 -# Range 0-350 - -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 -# Extrapol supcrt92 -# Ref SH88 - -3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O - -llnl_gamma 4.0 - log_k -6.2316 -# deltafH -0 kcal/mol - -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 -# Range 0-350 - -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 -# Extrapol supcrt92 -# Ref SSW+97 - -1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O - -llnl_gamma 4.0 - log_k 125.2958 -# deltafH -0 kcal/mol - -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 - -mass_balance S(-2)4 -# Range 0-350 - -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 -# Extrapol supcrt92 -# Ref SH88 - -4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O - -llnl_gamma 4.0 - log_k -38.3859 -# deltafH -0 kcal/mol - -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 -# Range 0-350 - -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 -# Extrapol supcrt92 -# Ref SSW+97 - -2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O - -llnl_gamma 4.0 - log_k 170.9802 -# deltafH -0 kcal/mol - -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 - -mass_balance S(-2)5 -# Range 0-350 - -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 -# Extrapol supcrt92 -# Ref SH88 - -5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O - -llnl_gamma 4.0 - log_k -99.4206 -# deltafH -0 kcal/mol - -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 -# Range 0-350 - -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 -# Extrapol supcrt92 -# Ref SSW+97 - -H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O - -llnl_gamma 3.5 - log_k 3.0070 -# deltafH -0 kcal/mol - -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 -# Range 0-350 - -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -SO4-2 = SO3-2 + 0.5 O2 - -llnl_gamma 4.5 - log_k -46.6244 - -delta_H 267.985 kJ/mol -# deltafH -151.9 kcal/mol - -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 -# Range 0-350 - -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 - -llnl_gamma 4.5 - log_k -47.9624 - -delta_H 326.911 kJ/mol -# deltafH -120.5 kcal/mol - -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 -# Range 0-350 - -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O - -llnl_gamma 5.0 - log_k -64.8028 - -delta_H 377.881 kJ/mol -# deltafH -489.1 kJ/mol - -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 -# Range 0-350 - -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 - -llnl_gamma 5.5 - log_k -33.9491 - -delta_H 135.895 kJ/mol -# deltafH -591.2 kJ/mol - -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 -# Range 0-350 - -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 - -llnl_gamma 4.0 - log_k -20.0169 - -delta_H 133.759 kJ/mol -# deltafH -1025.13 kJ/mol - -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 -# Range 0-350 - -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -#--------------------------- -# 156 other aqueous species -#--------------------------- - -2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -5.595 - -delta_H -46.8566 kJ/mol -# deltafH -372.08 kcal/mol - -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 -# Range 0-350 - -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 -# Extrapol supcrt92 -# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C - -2 H2O + Al+3 = AlO2- + 4 H+ - -llnl_gamma 4.0 - log_k -22.8833 - -delta_H 180.899 kJ/mol -# deltafH -222.079 kcal/mol - -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 -# Range 0-350 - -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel match - -H2O + Al+3 = AlOH+2 + H+ - -llnl_gamma 4.5 - log_k -4.9571 - -delta_H 49.798 kJ/mol -# deltafH -185.096 kcal/mol - -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 -# Range 0-350 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel match - -B(OH)3 = BO2- + H+ + H2O - -llnl_gamma 4.0 - log_k -9.2449 - -delta_H 16.3302 kJ/mol -# deltafH -184.6 kcal/mol - -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 -# Range 0-350 - -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 -# Extrapol supcrt92 -# Ref SH88 - -HCO3- + H+ = CO2 + H2O - -CO2_llnl_gamma - log_k 6.3447 - -delta_H -9.7027 kJ/mol -# deltafH -98.9 kcal/mol - -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 -# Range 0-350 - -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 -# Extrapol supcrt92 -# Ref SSW01, SHS89 - -HCO3- = CO3-2 + H+ - -llnl_gamma 4.5 - log_k -10.3288 - -delta_H 14.6984 kJ/mol -# deltafH -161.385 kcal/mol - -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 -# Range 0-350 - -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 -# Extrapol supcrt92 -# Ref SH88 - -NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 - -llnl_gamma 3.0 - log_k -56.0505 - -delta_H 344.151 kJ/mol -# deltafH 36 kcal/mol - -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 -# Range 0-350 - -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -HCO3- + H+ = HCOOH + 0.5 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -39.0524 - -analytic -16.6 0.041 -10000 0 0 -1.205e-5 -# Range 0-350 - -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 -# Extrapol supcrt92 -# Ref Sho95 - -HCOOH = HCOO- + H+ - -llnl_gamma 3.5 # EQ3/6 data0.sup - log_k -3.752994 - -analytic -6.456 0.01694 0 0 0 -2.71e-5 -# Range 0-350 - -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 -# Extrapol supcrt92 -# Ref Sho95 - -2 HCO3- + 2 H+ = CH3COOH + 2 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -141.99219 - -analytic -6.037 0.0104 -42362 0 0 3.604e-5 -# Range 0-350 - -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 -# Extrapol supcrt92 -# Ref Sho95 - -CH3COOH = CH3COO- + H+ - -llnl_gamma 4.5 - log_k -4.7572 -# deltafH -0 kcal/mol - -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 -# Range 0-350 - -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 -# Extrapol supcrt92 -# Ref Sho95 - -2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k 6.631821 - -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 -# Range 0-350 - -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 -# Extrapol supcrt92 -# Ref SM93 - -3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 - -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat - log_k -363.088 - -analytic -8.04e2 1.877 0 0 0 -1.33e-3 -# Range 0-350 - -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 -# Extrapol supcrt92 -# Ref SH90 - -H+ + HCO3- + H2O = CH3OH + 1.5 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -117.9046 - -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 -# Range 0-350 - -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 -# Extrapol supcrt92 -# Ref SH90 - -H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -224.1415 - -analytic -423.8 0.989 -10003 0 0 -6.93e-4 -# Range 0-350 - -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 -# Extrapol supcrt92 -# Ref SH90 - -HCO3- + H+ = CH2O + O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -86.57248 - -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 -# Range 0-350 - -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 -# Extrapol supcrt92 -# Ref SS93 - -2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.3814 - -delta_H -2.7196 kJ/mol -# deltafH -362.65 kcal/mol - -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 -# Range 0-350 - -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Ca+2 + CH3COOH = CaCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.8263 - -delta_H 1.17152 kJ/mol -# deltafH -245.62 kcal/mol - -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 -# Range 0-350 - -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 -# Extrapol supcrt92 -# Ref SK93 - -HCO3- + Ca+2 = CaCO3 + H+ - -llnl_gamma 3.0 - log_k -7.0017 - -delta_H 30.5767 kJ/mol -# deltafH -287.39 kcal/mol - -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 -# Range 0-350 - -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Cl- + Ca+2 = CaCl+ - -llnl_gamma 4.0 - log_k -0.6956 - -delta_H 2.02087 kJ/mol -# deltafH -169.25 kcal/mol - -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 -# Range 0-350 - -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 -# Extrapol supcrt92 -# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C - -2 Cl- + Ca+2 = CaCl2 - -llnl_gamma 3.0 - log_k -0.6436 - -delta_H -5.8325 kJ/mol -# deltafH -211.06 kcal/mol - -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 -# Range 0-350 - -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + Ca+2 = CaSO4 - -llnl_gamma 3.0 - log_k 2.1111 - -delta_H 5.4392 kJ/mol -# deltafH -345.9 kcal/mol - -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 -# Range 0-350 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.1468 - -delta_H -22.4262 kJ/mol -# deltafH -251.46 kcal/mol - -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 -# Range 0-350 - -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -11.281 - -delta_H -48.2415 kJ/mol -# deltafH -373.73 kcal/mol - -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 -# Range 0-350 - -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 -# Extrapol supcrt92 -# Ref SK93 - -Co+2 + CH3COOH = CoCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.2985 - -delta_H -8.70272 kJ/mol -# deltafH -132.08 kcal/mol - -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 -# Range 0-350 - -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 -# Extrapol supcrt92 -# Ref SK93 - -Co+2 + Cl- = CoCl+ - -llnl_gamma 4.0 - log_k 0.1547 - -delta_H 1.71962 kJ/mol -# deltafH -53.422 kcal/mol - -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 -# Range 0-350 - -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 74nau/ryz match - -2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O - -llnl_gamma 4.0 - log_k 14.5192 - -delta_H -13.8783 kJ/mol -# deltafH -356.2 kcal/mol - -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 -# Range 0-350 - -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -5.8824 - -delta_H -25.899 kJ/mol -# deltafH -222.69 kcal/mol - -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 -# Range 0-350 - -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -9.2139 - -delta_H -19.5476 kJ/mol -# deltafH -219.74 kcal/mol - -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 -# Range 0-350 - -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -9.3788 - -delta_H -53.2205 kJ/mol -# deltafH -345.32 kcal/mol - -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 -# Range 0-350 - -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 -# Extrapol supcrt92 -# Ref SK93 - -Cu+ + CH3COOH = CuCH3COO + H+ - -llnl_gamma 3.0 - log_k -4.4274 - -delta_H -4.19237 kJ/mol -# deltafH -99.97 kcal/mol - -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 -# Range 0-350 - -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Cu+2 + CH3COOH = CuCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -2.5252 - -delta_H -11.3805 kJ/mol -# deltafH -103.12 kcal/mol - -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 -# Range 0-350 - -Vm 4.9722 4.362 4.029 -2.9592 0.56810 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -4.6912 - -delta_H -28.3257 kJ/mol -# deltafH -383.67 kcal/mol - -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 -# Range 0-350 - -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -7.9824 - -delta_H -47.3629 kJ/mol -# deltafH -504.32 kcal/mol - -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 -# Range 0-350 - -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Eu+3 + CH3COOH = EuCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -1.9571 - -delta_H -14.5603 kJ/mol -# deltafH -264.28 kcal/mol - -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 -# Range 0-350 - -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 -# Extrapol supcrt92 -# Ref SK93 - -HCO3- + Eu+3 = EuCO3+ + H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 90.7844 kJ/mol -# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 - -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 -# Range 0-350 - -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 -# Extrapol supcrt92 -# Ref HSS95 - -Eu+2 + Cl- = EuCl+ - -llnl_gamma 4.0 - log_k 0.3819 - -delta_H 8.50607 kJ/mol -# deltafH -164 kcal/mol - -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 -# Range 0-350 - -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 -# Extrapol supcrt92 -# Ref HSS95 - -Eu+3 + Cl- = EuCl+2 - -llnl_gamma 4.5 - log_k 0.3086 - -delta_H 13.9453 kJ/mol -# deltafH -181.3 kcal/mol - -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 -# Range 0-350 - -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 -# Extrapol supcrt92 -# Ref HSS95 - -2 Cl- + Eu+3 = EuCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.6857 kJ/mol -# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 - -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 -# Range 0-350 - -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Eu+3 = EuCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 11.2926 kJ/mol -# deltafH -261.8 kcal/mol - -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 -# Range 0-350 - -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Eu+2 = EuCl3- - -llnl_gamma 4.0 - log_k 2.0253 - -delta_H -3.76978 kJ/mol -# deltafH -246.8 kcal/mol - -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 -# Range 0-350 - -Vm 13.946 26.2721 -4.579 -3.865 0.9527 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Eu+3 = EuCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -9.90771 kJ/mol -# deltafH -306.8 kcal/mol - -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 -# Range 0-350 - -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Eu+2 = EuCl4-2 - -llnl_gamma 4.0 - log_k 2.8470 - -delta_H -19.9493 kJ/mol -# deltafH -290.6 kcal/mol - -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 -# Range 0-350 - -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 -# Extrapol supcrt92 -# Ref HSS95 - -HPO4-2 + H+ + Eu+3 = EuH2PO4+2 - -llnl_gamma 4.5 - log_k 9.4484 - -delta_H -17.0916 kJ/mol -# deltafH -457.6 kcal/mol - -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 -# Range 0-350 - -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 -# Extrapol supcrt92 -# Ref HSS95 - -HCO3- + Eu+3 = EuHCO3+2 - -llnl_gamma 4.5 - log_k 1.6258 - -delta_H 8.77803 kJ/mol -# deltafH -307.5 kcal/mol - -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 -# Range 0-350 - -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 -# Extrapol supcrt92 -# Ref HSS95 - -NO3- + Eu+3 = EuNO3+2 - -llnl_gamma 4.5 - log_k 0.8745 - -delta_H -32.0955 kJ/mol -# deltafH -201.8 kcal/mol - -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 -# Range 0-350 - -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Eu+3 = EuO+ + 2 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 110.947 kJ/mol -# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 - -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 -# Range 0-350 - -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Eu+3 = EuO2- + 4 H+ - -llnl_gamma 4.0 - log_k -34.5066 - -delta_H 281.307 kJ/mol -# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 - -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 -# Range 0-350 - -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Eu+3 = EuO2H + 3 H+ - -llnl_gamma 3.0 - log_k -25.4173 - -delta_H 222.313 kJ/mol -# deltafH -228.2 kcal/mol - -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 -# Range 0-350 - -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Eu+3 = EuOH+2 + H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 78.0065 kJ/mol -# deltafH -194.373 kcal/mol - -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 -# Range 0-350 - -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 -# Extrapol supcrt92 -# Ref HSS95 - -SO4-2 + Eu+3 = EuSO4+ - -llnl_gamma 4.0 - log_k 3.6430 - -delta_H 62.3416 kJ/mol -# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 - -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 -# Range 0-350 - -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 -# Extrapol supcrt92 -# Ref HSS95 - -2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.0295 - -delta_H -20.2924 kJ/mol -# deltafH -259.1 kcal/mol - -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 -# Range 0-350 - -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Fe+2 + CH3COOH = FeCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.4671 - -delta_H -3.80744 kJ/mol -# deltafH -139.06 kcal/mol - -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 -# Range 0-350 - -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Fe+2 + Cl- = FeCl+ - -llnl_gamma 4.0 - log_k -0.1605 - -delta_H 3.02503 kJ/mol -# deltafH -61.26 kcal/mol - -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 -# Range 0-350 - -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 -# Extrapol supcrt92 -# Ref SSH97 - -Fe+3 + Cl- = FeCl+2 - -llnl_gamma 4.5 - log_k -0.8108 - -delta_H 36.6421 kJ/mol -# deltafH -180.018 kJ/mol - -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 -# Range 0-350 - -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 -# Extrapol supcrt92, 64cri/cob -# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C - -2 Cl- + Fe+2 = FeCl2 - -llnl_gamma 3.0 - log_k -2.4541 - -delta_H 6.46846 kJ/mol -# deltafH -100.37 kcal/mol - -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 -# Range 0-350 - -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 -# Extrapol supcrt92 -# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag - -H2O + Fe+2 = FeOH+ + H+ - -llnl_gamma 4.0 - log_k -9.5 - -analytic 1.706e-1 0 -2.883e3 -# Range 0-350 - -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 -# Extrapol supcrt92 -# Ref SSW+97, Marion+03,08 match - -H2O + Fe+3 = FeOH+2 + H+ - -llnl_gamma 4.5 - log_k -2.19 -# deltafH -0 kcal/mol - -analytic 5.300 0 -2.272e3 -# Range 0-350 - -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 -# Extrapol supcrt92 -# Ref SSW+97, Marion+08 match - -2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -22.3426 kJ/mol -# deltafH -401.74 kcal/mol - -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 -# Range 0-350 - -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -37.9907 kJ/mol -# deltafH -521.58 kcal/mol - -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 -# Range 0-350 - -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Gd+3 + CH3COOH = GdCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -11.7152 kJ/mol -# deltafH -283.1 kcal/mol - -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 -# Range 0-350 - -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 -# Extrapol supcrt92 -# Ref SK93 - -HCO3- + Gd+3 = GdCO3+ + H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.9476 kJ/mol -# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 - -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 -# Range 0-350 - -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 -# Extrapol supcrt92 -# Ref HSS95 - -Gd+3 + Cl- = GdCl+2 - -llnl_gamma 4.5 - log_k 0.3086 - -delta_H 14.7821 kJ/mol -# deltafH -200.6 kcal/mol - -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 -# Range 0-350 - -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 -# Extrapol supcrt92 -# Ref HSS95 - -2 Cl- + Gd+3 = GdCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 21.1961 kJ/mol -# deltafH -239 kcal/mol - -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 -# Range 0-350 - -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Gd+3 = GdCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 15.895 kJ/mol -# deltafH -280.2 kcal/mol - -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 -# Range 0-350 - -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Gd+3 = GdCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -1.53971 kJ/mol -# deltafH -324.3 kcal/mol - -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 -# Range 0-350 - -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 -# Extrapol supcrt92 -# Ref HSS95 - -HPO4-2 + H+ + Gd+3 = GdH2PO4+2 - -llnl_gamma 4.5 - log_k 9.4484 - -delta_H -14.9996 kJ/mol -# deltafH -476.6 kcal/mol - -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 -# Range 0-350 - -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 -# Extrapol supcrt92 -# Ref HSS95 - -HCO3- + Gd+3 = GdHCO3+2 - -llnl_gamma 4.5 - log_k 1.6991 - -delta_H 10.0332 kJ/mol -# deltafH -326.7 kcal/mol - -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 -# Range 0-350 - -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 -# Extrapol supcrt92 -# Ref HSS95 - -NO3- + Gd+3 = GdNO3+2 - -llnl_gamma 4.5 - log_k 0.4347 - -delta_H -25.8195 kJ/mol -# deltafH -219.8 kcal/mol - -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 -# Range 0-350 - -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Gd+3 = GdO+ + 2 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 113.039 kJ/mol -# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 - -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 -# Range 0-350 - -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Gd+3 = GdO2- + 4 H+ - -llnl_gamma 4.0 - log_k -34.4333 - -delta_H 283.817 kJ/mol -# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 - -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 -# Range 0-350 - -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Gd+3 = GdO2H + 3 H+ - -llnl_gamma 3.0 - log_k -25.2707 - -delta_H 224.405 kJ/mol -# deltafH -247.2 kcal/mol - -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 -# Range 0-350 - -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Gd+3 = GdOH+2 + H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 79.9855 kJ/mol -# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 - -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 -# Range 0-350 - -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 -# Extrapol supcrt92 -# Ref HSS95 - -SO4-2 + Gd+3 = GdSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 20.0832 kJ/mol -# deltafH -376.8 kcal/mol - -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 - #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 -# Range 0-350 - -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 -# Extrapol supcrt92 -# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag - -2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O - -llnl_gamma 4.0 - log_k 12.0709 - -delta_H 19.7192 kJ/mol -# deltafH -544.6 kcal/mol - -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 -# Range 0-350 - -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -HPO4-2 + H+ = H2PO4- - -llnl_gamma 4.0 - log_k 7.2054 - -delta_H -4.20492 kJ/mol -# deltafH -309.82 kcal/mol - -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 -# Range 0-350 - -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 -# Extrapol supcrt92 -# Ref SH88 - -HS- + H+ = H2S - -llnl_gamma 3.0 - log_k 6.9877 - -delta_H -21.5518 kJ/mol -# deltafH -9.001 kcal/mol - -analytic 3.9283e1 2.8727e-2 1.3477e3 -1.8331e1 2.1018e1 -# Range 0-350 - -Vm 7.81 2.96 -0.46 # phreeqc.dat -# Extrapol supcrt92 -# Ref SSW01, SHS89 - -3 H+ + 2 HPO4-2 = H3P2O7- + H2O - -llnl_gamma 4.0 - log_k 14.4165 - -delta_H 21.8112 kJ/mol -# deltafH -544.1 kcal/mol - -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 -# Range 0-350 - -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 H+ + HPO4-2 = H3PO4 - -llnl_gamma 3.0 - log_k 9.3751 - -delta_H 3.74468 kJ/mol -# deltafH -307.92 kcal/mol - -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 -# Range 0-350 - -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 -# Extrapol supcrt92 -# Ref SHS89 - -4 H+ + 2 HPO4-2 = H4P2O7 + H2O - -llnl_gamma 3.0 - log_k 15.9263 - -delta_H 29.7226 kJ/mol -# deltafH -2268.6 kJ/mol - -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 -# Range 0-350 - -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 -# Extrapol supcrt92, 69hel -# Ref SSW+97, WEP+82 - -2 H2O + Al+3 = HAlO2 + 3 H+ - -llnl_gamma 3.0 - log_k -16.4329 - -delta_H 144.704 kJ/mol -# deltafH -230.73 kcal/mol - -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 -# Range 0-350 - -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel - -H+ + CN- = HCN - -llnl_gamma 3.0 - log_k 9.2359 - -delta_H -43.5136 kJ/mol -# deltafH 25.6 kcal/mol - -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 -# Range 0-350 - -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 -# Extrapol supcrt92 -# Ref SM93 - -H+ + Cl- = HCl - -llnl_gamma 3.0 - log_k -0.67 -# deltafH -0 kcal/mol - -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 -# Range 0-350 - -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 -# Extrapol supcrt92, ? -# Ref MS97, 87rua/sew match - -H+ + CrO4-2 = HCrO4- - -llnl_gamma 4.0 - log_k 6.4944 - -delta_H 2.9288 kJ/mol -# deltafH -209.9 kcal/mol - -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 -# Range 0-350 - -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -NO2- + H+ = HNO2 - -llnl_gamma 3.0 - log_k 3.2206 - -delta_H -14.782 kJ/mol -# deltafH -119.382 kJ/mol - -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 -# Range 0-350 - -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 -# Extrapol supcrt92, 69hel -# Ref SSW+97, WEP+82 match - -NO3- + H+ = HNO3 - -llnl_gamma 3.0 - log_k -1.3025 - -delta_H 16.8155 kJ/mol -# deltafH -45.41 kcal/mol - -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 -# Range 0-350 - -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 -# Extrapol supcrt92 -# Ref SSW+97, SHS89 - -2 HPO4-2 + H+ = HP2O7-3 + H2O - -llnl_gamma 4.0 - log_k 5.4498 - -delta_H 23.3326 kJ/mol -# deltafH -2274.99 kJ/mol - -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 -# Range 0-350 - -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C - -SO3-2 + H+ = HSO3- - -llnl_gamma 4.0 - log_k 7.2054 - -delta_H 9.33032 kJ/mol -# deltafH -149.67 kcal/mol - -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 -# Range 0-350 - -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 -# Extrapol supcrt92 -# Ref SH88 - -SO4-2 + H+ = HSO4- - -llnl_gamma 4.0 - log_k 1.9791 - -delta_H 20.5016 kJ/mol -# deltafH -212.5 kcal/mol - -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 -# Range 0-350 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 -# Extrapol supcrt92 -# Ref SH88 - -SiO2 + H2O = HSiO3- + H+ - -llnl_gamma 4.0 - log_k -9.9525 - -delta_H 25.991 kJ/mol -# deltafH -271.88 kcal/mol - -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 -# Range 0-350 - -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -10.2914 - -delta_H -1.79912 kJ/mol -# deltafH -292.9 kcal/mol - -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 -# Range 0-350 - -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 -# Extrapol supcrt92 -# Ref SK93 - -K+ + CH3COOH = KCH3COO + H+ - -llnl_gamma 3.0 - log_k -5.0211 - -delta_H 4.8116 kJ/mol -# deltafH -175.22 kcal/mol - -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 -# Range 0-350 - -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 -# Extrapol supcrt92 -# Ref SK93 - -K+ + Cl- = KCl - -llnl_gamma 3.0 - log_k -1.4946 - -delta_H 14.1963 kJ/mol -# deltafH -96.81 kcal/mol - -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 -# Range 0-350 - -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + K+ + H+ = KHSO4 - -llnl_gamma 3.0 - log_k 0.8136 - -delta_H 29.8319 kJ/mol -# deltafH -270.54 kcal/mol - -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 -# Range 0-350 - -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + K+ = KSO4- - -llnl_gamma 4.0 - log_k 0.8796 - -delta_H 2.88696 kJ/mol -# deltafH -276.98 kcal/mol - -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 -# Range 0-350 - -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -9.2674 - -delta_H -24.7609 kJ/mol -# deltafH -304.67 kcal/mol - -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 -# Range 0-350 - -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 -# Extrapol supcrt92 -# Ref SK93 - -Li+ + CH3COOH = LiCH3COO + H+ - -llnl_gamma 3.0 - log_k -4.4589 - -delta_H -6.64419 kJ/mol -# deltafH -184.24 kcal/mol - -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 -# Range 0-350 - -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Li+ + Cl- = LiCl - -llnl_gamma 3.0 - log_k -1.5115 - -delta_H 3.36812 kJ/mol -# deltafH -105.68 kcal/mol - -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 -# Range 0-350 - -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.473 - -delta_H -23.8195 kJ/mol -# deltafH -349.26 kcal/mol - -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 -# Range 0-350 - -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Mg+2 + CH3COOH = MgCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.4781 - -delta_H -8.42239 kJ/mol -# deltafH -229.48 kcal/mol - -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 -# Range 0-350 - -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 -# Extrapol supcrt92 -# Ref SK93 - -Mg+2 + HCO3- = MgCO3 + H+ - -llnl_gamma 3.0 - log_k -7.3499 - -delta_H 23.8279 kJ/mol -# deltafH -270.57 kcal/mol - -analytic 2.3465e2 5.5538e-2 -8.3947e3 -9.3104e1 -1.3106e2 -# Range 0-350 - -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Mg+2 + Cl- = MgCl+ - -llnl_gamma 4.0 - log_k -0.1349 - -delta_H -0.58576 kJ/mol -# deltafH -151.44 kcal/mol - -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 -# Range 0-350 - -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + Mg+2 = MgSO4 - -llnl_gamma 3.0 - log_k 2.4117 - -delta_H 19.6051 kJ/mol -# deltafH -1355.96 kJ/mol - -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 -# Range 0-350 - -Vm 2.4 -0.97 6.1 -2.74 # APP14 -# Extrapol supcrt92, 69hel -# Ref MS97, 82mar/smi match - -2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.4547 - -delta_H -11.4893 kJ/mol -# deltafH -287.67 kcal/mol - -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 -# Range 0-350 - -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -11.8747 - -delta_H -30.3591 kJ/mol -# deltafH -408.28 kcal/mol - -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 -# Range 0-350 - -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 -# Extrapol supcrt92 -# Ref SK93 - -Mn+2 + CH3COOH = MnCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.5404 - -delta_H -3.07942 kJ/mol -# deltafH -169.56 kcal/mol - -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 -# Range 0-350 - -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 -# Extrapol supcrt92 -# Ref SK93 - -Mn+2 + Cl- = MnCl+ - -llnl_gamma 4.0 - log_k 0.3013 - -delta_H 18.3134 kJ/mol -# deltafH -88.28 kcal/mol - -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 -# Range 0-350 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ - -llnl_gamma 3.5 - log_k -20.2963 - -delta_H 123.112 kJ/mol -# deltafH -129.4 kcal/mol - -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 -# Range 0-350 - -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -SO4-2 + Mn+2 = MnSO4 - -llnl_gamma 3.0 - log_k 2.3529 - -delta_H 14.1168 kJ/mol -# deltafH -266.75 kcal/mol - -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 -# Range 0-350 - -Vm -1.31 -1.83 62.3 -2.7 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ - -llnl_gamma 4.0 - log_k -0.1928 - -delta_H -56.735 kJ/mol -# deltafH -265.2 kcal/mol - -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 -# Range 0-350 - -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 -# Extrapol supcrt92 -# Ref SK93 - -NH3 + H+ = NH4+ - -llnl_gamma 2.5 - log_k 9.2410 - -delta_H -51.9234 kJ/mol -# deltafH -31.85 kcal/mol - -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 -# Range 0-350 - -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 -# Extrapol supcrt92 -# Ref SH88 - -NH3 + CH3COOH = NH4CH3COO - -llnl_gamma 3.0 - log_k 4.6964 - -delta_H -48.911 kJ/mol -# deltafH -147.23 kcal/mol - -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 -# Range 0-350 - -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -9.9989 - -delta_H -11.5771 kJ/mol -# deltafH -292.4 kcal/mol - -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 -# Range 0-350 - -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 -# Extrapol supcrt92 -# Ref SK93 - -Na+ + CH3COOH = NaCH3COO + H+ - -llnl_gamma 3.0 - log_k -4.8606 - -delta_H -0.029288 kJ/mol -# deltafH -173.54 kcal/mol - -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 -# Range 0-350 - -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Na+ + Cl- = NaCl - -llnl_gamma 3.0 - log_k -0.777 - -delta_H 5.21326 kJ/mol -# deltafH -96.12 kcal/mol - -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 -# Range 0-350 - -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Na+ + HCO3- = NaHCO3 - -llnl_gamma 3.0 - log_k 0.1541 - -delta_H -13.7741 kJ/mol -# deltafH -944.007 kJ/mol - -analytic -9.0668e1 -2.9866e-2 2.7947e3 3.6515e1 4.7489e1 -# Range 0-200 - -Vm 0.431 # APP14 -# Extrapol 69hel -# Ref WEP+82 - -SiO2 + Na+ + H2O = NaHSiO3 + H+ - -llnl_gamma 3.0 - log_k -8.304 - -delta_H 11.6524 kJ/mol -# deltafH -332.74 kcal/mol - -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 -# Range 0-350 - -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Na+ + H2O = NaOH + H+ - -llnl_gamma 3.0 - log_k -14.7948 - -delta_H 53.6514 kJ/mol -# deltafH -112.927 kcal/mol - -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 -# Range 0-350 - -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel match - -2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.1908 - -delta_H -25.8571 kJ/mol -# deltafH -251.28 kcal/mol - -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 -# Range 0-350 - -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -11.3543 - -delta_H -53.6807 kJ/mol -# deltafH -374.03 kcal/mol - -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 -# Range 0-350 - -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 -# Extrapol supcrt92 -# Ref SK93 - -Ni+2 + CH3COOH = NiCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.3278 - -delta_H -10.2508 kJ/mol -# deltafH -131.45 kcal/mol - -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 -# Range 0-350 - -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 -# Extrapol supcrt92 -# Ref SK93 - -Ni+2 + Cl- = NiCl+ - -llnl_gamma 4.0 - log_k -0.9962 - -delta_H 5.99567 kJ/mol -# deltafH -51.4 kcal/mol - -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 -# Range 0-350 - -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 -# Extrapol supcrt92 -# Ref SSH97 - -H2O = OH- + H+ - -llnl_gamma 3.5 - log_k -13.9951 - -delta_H 55.8146 kJ/mol -# deltafH -54.977 kcal/mol - -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 -# Range 0-350 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SH88 - -2 HPO4-2 = P2O7-4 + H2O - -llnl_gamma 4.0 - log_k -3.7463 - -delta_H 27.2256 kJ/mol -# deltafH -2271.1 kJ/mol - -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 -# Range 0-350 - -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag - -HPO4-2 = PO4-3 + H+ - -llnl_gamma 4.0 - log_k -12.3218 - -delta_H 14.7068 kJ/mol -# deltafH -305.3 kcal/mol - -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 -# Range 0-350 - -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 H+ + 2 SO3-2 = S2O5-2 + H2O - -llnl_gamma 4.0 - log_k 9.5934 -# deltafH -0 kcal/mol - -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 -# Range 0-350 - -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 H+ + SO3-2 = SO2 + H2O - -llnl_gamma 3.0 - log_k 9.0656 - -delta_H 26.7316 kJ/mol -# deltafH -77.194 kcal/mol - -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 -# Range 0-350 - -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 -# Extrapol supcrt92 -# Ref SHS89 - -2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -3.7237 - -delta_H -43.1789 kJ/mol -# deltafH -389.32 kcal/mol - -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 -# Range 0-350 - -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -6.6777 - -delta_H -70.0402 kJ/mol -# deltafH -511.84 kcal/mol - -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 -# Range 0-350 - -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Sc+3 + CH3COOH = ScCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -1.4294 - -delta_H -21.7568 kJ/mol -# deltafH -268.1 kcal/mol - -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 -# Range 0-350 - -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -4.7132 - -delta_H -25.5224 kJ/mol -# deltafH -403.5 kcal/mol - -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 -# Range 0-350 - -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -7.8798 - -delta_H -43.5554 kJ/mol -# deltafH -523.91 kcal/mol - -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 -# Range 0-350 - -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Sm+3 + CH3COOH = SmCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -1.9205 - -delta_H -13.598 kJ/mol -# deltafH -284.55 kcal/mol - -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 -# Range 0-350 - -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 -# Extrapol supcrt92 -# Ref SK93 - -Sm+3 + HCO3- = SmCO3+ + H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.1108 kJ/mol -# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 - -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 -# Range 0-350 - -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + Cl- = SmCl+2 - -llnl_gamma 4.5 - log_k 0.3086 - -delta_H 14.3637 kJ/mol -# deltafH -201.7 kcal/mol - -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 -# Range 0-350 - -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 -# Extrapol supcrt92 -# Ref HSS95 - -2 Cl- + Sm+3 = SmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.9409 kJ/mol -# deltafH -240.3 kcal/mol - -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 -# Range 0-350 - -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Sm+3 = SmCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 13.803 kJ/mol -# deltafH -281.7 kcal/mol - -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 -# Range 0-350 - -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Sm+3 = SmCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -5.30531 kJ/mol -# deltafH -326.2 kcal/mol - -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 -# Range 0-350 - -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + HPO4-2 + H+ = SmH2PO4+2 - -llnl_gamma 4.5 - log_k 9.4484 - -delta_H -15.8364 kJ/mol -# deltafH -477.8 kcal/mol - -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 -# Range 0-350 - -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + HCO3- = SmHCO3+2 - -llnl_gamma 4.5 - log_k 1.7724 - -delta_H 9.19643 kJ/mol -# deltafH -327.9 kcal/mol - -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 -# Range 0-350 - -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + NO3- = SmNO3+2 - -llnl_gamma 4.5 - log_k 0.8012 - -delta_H -29.1667 kJ/mol -# deltafH -221.6 kcal/mol - -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 -# Range 0-350 - -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + H2O = SmO+ + 2 H+ - -llnl_gamma 4.0 - log_k -16.4837 - -delta_H 113.039 kJ/mol -# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 - -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 -# Range 0-350 - -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Sm+3 = SmO2- + 4 H+ - -llnl_gamma 4.0 - log_k -35.0197 - -delta_H 285.909 kJ/mol -# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 - -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 -# Range 0-350 - -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Sm+3 = SmO2H + 3 H+ - -llnl_gamma 3.0 - log_k -25.9304 - -delta_H 226.497 kJ/mol -# deltafH -247.7 kcal/mol - -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 -# Range 0-350 - -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + H2O = SmOH+2 + H+ - -llnl_gamma 4.5 - log_k -7.9808 - -delta_H 79.1487 kJ/mol -# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 - -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 -# Range 0-350 - -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + SO4-2 = SmSO4+ - -llnl_gamma 4.0 - log_k 3.6430 - -delta_H 20.0832 kJ/mol -# deltafH -377.8 kcal/mol - -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 -# Range 0-350 - -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 -# Extrapol supcrt92 -# Ref HSS95 - -UO2+2 + H2O = UO2OH+ + H+ - -llnl_gamma 4.0 - log_k -5.2073 - -delta_H 43.1813 kJ/mol -# deltafH -1261.66 kJ/mol - -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 -# Range 0-350 - -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -6.062 - -delta_H -11.0458 kJ/mol -# deltafH -271.5 kcal/mol - -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 -# Range 0-350 - -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -10.0715 - -delta_H 25.355 kJ/mol -# deltafH -378.9 kcal/mol - -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 -# Range 0-350 - -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Zn+2 + CH3COOH = ZnCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.1519 - -delta_H -9.87424 kJ/mol -# deltafH -155.12 kcal/mol - -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 -# Range 0-350 - -Vm 4.8484 4.06 4.1473 -2.9468 0.41 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Zn+2 + Cl- = ZnCl+ - -llnl_gamma 4.0 - log_k 0.1986 - -delta_H 43.317 kJ/mol -# deltafH -66.24 kcal/mol - -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 -# Range 0-350 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -2 Cl- + Zn+2 = ZnCl2 - -llnl_gamma 3.0 - log_k 0.2507 - -delta_H 31.1541 kJ/mol -# deltafH -109.08 kcal/mol - -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 -# Range 0-350 - -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -3 Cl- + Zn+2 = ZnCl3- - -llnl_gamma 4.0 - log_k -0.0198 - -delta_H 22.5894 kJ/mol -# deltafH -151.06 kcal/mol - -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 -# Range 0-350 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -4 Cl- + Zn+2 = ZnCl4-2 - -llnl_gamma 4.0 - log_k 0.8605 - -delta_H 4.98733 kJ/mol -# deltafH -195.2 kcal/mol - -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 -# Range 0-300 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97? - -Zn+2 + H2O = ZnOH+ + H+ - -llnl_gamma 4.0 - log_k -8.96 -# deltafH -0 kcal/mol - -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 -# Range 25-300 - -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 -# Extrapol supcrt92, ? -# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C - -Zn+2 + SO4-2 = ZnSO4 - -llnl_gamma 3.0 - log_k 2.3062 - -delta_H 15.277 kJ/mol -# deltafH -1047.71 kJ/mol - -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 -# Range 0-200 - -Vm 2.51 0 18.8 # APP14 -# Extrapol 69hel -# Ref WEP+82 - -PHASES - -#------------ -# 375 solids -#------------ - -[(6)(CB)(CB)S] - S + O2 = SO2 - log_k 63.04 - -analytic 137.16 -0.320465 0 0 0 0.000241 -# Range 0-350 - -Vm 16.5 -# Extrapol supcrt92 -# Ref R01, calculations and fit by N17 - -[(aro)-O-(aro)] - O = 0.5 O2 - log_k -20.610681 - -delta_H 30.240 kcal/mol - -analytic -46.6 0.111 0 0 0 -7.99e-5 -# Range 0-350 - -Vm -2.4 -# Extrapol supcrt92 -# Ref RH98 - -Afwillite - Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O - log_k 60.0452 - -delta_H -316.059 kJ/mol -# deltafH -1143.31 kcal/mol - -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 -# Range 0-300 - -Vm 129.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Akermanite - Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O - log_k 45.3190 - -delta_H -288.575 kJ/mol -# deltafH -926.497 kcal/mol - -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 -# Range 0-350 - -Vm 92.81 -# Extrapol supcrt92 -# Ref HDN+78 - -Al - Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O - log_k 149.9292 - -delta_H -958.059 kJ/mol -# deltafH 0 kJ/mol - -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 -# Range 0-300 - -Vm 9.99 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Al2(SO4)3 - Al2(SO4)3 = 2 Al+3 + 3 SO4-2 - log_k 19.0535 - -delta_H -364.566 kJ/mol -# deltafH -3441.04 kJ/mol - -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 -# Range 0-300 - -Vm 126.25 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Alabandite - MnS + H+ = HS- + Mn+2 - log_k -0.3944 - -delta_H -23.3216 kJ/mol -# deltafH -51 kcal/mol - -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 -# Range 0-350 - -Vm 21.46 -# Extrapol supcrt92 -# Ref HDN+78 - -Albite - NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol -# deltafH -939.68 kcal/mol - -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 -# Range 0-350 - -Vm 100.25 -# Extrapol supcrt92 -# Ref HDN+78 - -Albite_high - NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 - log_k 4.0832 - -delta_H -62.8562 kJ/mol -# deltafH -937.05 kcal/mol - -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 -# Range 0-350 - -Vm 100.25 -# Extrapol supcrt92 -# Ref HDN+78 - -Albite_low - NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol -# deltafH -939.68 kcal/mol - -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 -# Range 0-350 - -Vm 100.25 -# Extrapol supcrt92 -# Ref HDN+78 - -Alum-K - KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O - log_k -4.8818 - -delta_H 14.4139 kJ/mol -# deltafH -1447 kcal/mol - -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 -# Range 0-300 - -Vm 269.54 # Marion+09 -# Extrapol Cp integration -# Ref 73bar/kna - -Alunite - KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O - log_k -0.3479 - -delta_H -231.856 kJ/mol -# deltafH -1235.6 kcal/mol - -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 -# Range 0-350 - -Vm 205.40 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref HDN+78 - -Amesite-14A - Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O - log_k 75.4571 - -delta_H -797.098 kJ/mol -# deltafH -2145.67 kcal/mol - -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 -# Range 0-300 - -Vm 205.4 -# Extrapol Cp integration -# Ref 78wol - -Analcime - Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O - log_k 6.1396 - -delta_H -75.844 kJ/mol -# deltafH -3296.86 kJ/mol - -analytic -6.8694 6.6052e-3 9.8260e3 -4.8540 -8.8780e5 -# Range 0-350 - -Vm 97.1 # 96.8 in thermo.com.V8.R6+.tdat -# Extrapol supcrt92, Cp integration -# Ref HDN+78, 82joh/flo match but differ from Wilson+06 by 1 log K at 0C, 0 log K a 300C - -Andalusite - Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O - log_k 15.9445 - -delta_H -235.233 kJ/mol -# deltafH -615.866 kcal/mol - -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 -# Range 0-350 - -Vm 51.53 -# Extrapol supcrt92 -# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C - -Andradite - Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O - log_k 33.3352 - -delta_H -301.173 kJ/mol -# deltafH -1380.35 kcal/mol - -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 -# Range 0-350 - -Vm 131.85 -# Extrapol supcrt92 -# Ref HDN+78 - -Anhydrite - CaSO4 = Ca+2 + SO4-2 - log_k -4.3064 - -delta_H -18.577 kJ/mol -# deltafH -342.76 kcal/mol - -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 -# Range 0-350 - -Vm 45.94 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref HDN+78 - -Annite - KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O - log_k 29.4693 - -delta_H -259.964 kJ/mol -# deltafH -1232.19 kcal/mol - -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 -# Range 0-350 - -Vm 154.32 -# Extrapol supcrt92 -# Ref HDN+78 - -Anorthite - CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O - log_k 26.5780 - -delta_H -303.039 kJ/mol -# deltafH -1007.55 kcal/mol - -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 -# Range 0-350 - -Vm 100.79 -# Extrapol supcrt92 -# Ref HDN+78 - -Anthophyllite - Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 - log_k 66.7965 - -delta_H -483.486 kJ/mol -# deltafH -2888.75 kcal/mol - -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 -# Range 0-350 - -Vm 264.4 -# Extrapol supcrt92 -# Ref HDN+78 - -Antigorite - Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O - log_k 477.1943 - -delta_H -3364.43 kJ/mol -# deltafH -17070.9 kcal/mol - -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 -# Range 0-350 - -Vm 1749.13 -# Extrapol supcrt92 -# Ref HDN+78 - -Aragonite - CaCO3 + H+ = Ca+2 + HCO3- - log_k 1.9931 - -delta_H -25.8027 kJ/mol -# deltafH -288.531 kcal/mol - -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 -# Range 0-325 - -Vm 34.15 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref HDN+78 - -Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.8008 - -delta_H 23.836 kJ/mol -# deltafH -1437.78 kJ/mol - -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 -# Range 0-300 - -Vm 65.50 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Artinite - Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O - log_k 19.6560 - -delta_H -130.432 kJ/mol -# deltafH -698.043 kcal/mol - -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 -# Range 0-350 - -Vm 96.9 # 97.85 Webmineral.com -# Extrapol supcrt92 -# Ref HDN+78 - -Atacamite - Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O - log_k 14.2836 - -delta_H -132.001 kJ/mol -# deltafH -1654.43 kJ/mol - -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 -# Range 0-200 - -Vm 56.80 # Webmineral.com -# Extrapol Constant H approx -# Ref 87woo/gar - -Azurite - Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 - log_k 9.1607 - -delta_H -122.298 kJ/mol -# deltafH -390.1 kcal/mol - -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 -# Range 0-350 - -Vm 91.01 -# Extrapol supcrt92 -# Ref HDN+78 - -B - B + 1.5 H2O + 0.75 O2 = B(OH)3 - log_k 109.5654 - -delta_H -636.677 kJ/mol -# deltafH 0 kJ/mol - -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 -# Range 0-300 - -Vm 4.386 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -B2O3 - B2O3 + 3 H2O = 2 B(OH)3 - log_k 5.5464 - -delta_H -18.0548 kJ/mol -# deltafH -1273.5 kJ/mol - -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 -# Range 0-300 - -Vm 28.30 # gfw/density -# Extrapol Cp integration -# Ref CWM89 - -Bassanite - CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 - log_k -3.6615 - -delta_H -18.711 kJ/mol -# deltafH -1576.89 kJ/mol - -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 -# Range 0-300 - -Vm 52.31 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Bassetite - Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 - log_k -17.7240 - -delta_H -114.841 kJ/mol -# deltafH -1099.33 kcal/mol - -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 -# Range 0-200 - -Vm 256.19 # Webmineral.com -# Extrapol Constant H approx -# Ref 78lan - -Beidellite-Ca - Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.5914 - -delta_H -162.403 kJ/mol -# deltafH -1370.66 kcal/mol - -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 -# Range 0-300 - -Vm 133.081 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C - -Beidellite-Fe - Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 4.6335 - -delta_H -154.65 kJ/mol -# deltafH -1351.1 kcal/mol - -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 -# Range 0-300 - -Vm 134.293 -# Extrapol supcrt92 -# Ref Catalano13 - -Beidellite-K - K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.3088 - -delta_H -150.834 kJ/mol -# deltafH -1371.9 kcal/mol - -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 -# Range 0-300 - -Vm 137.214 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C - -Beidellite-Mg - Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.5537 - -delta_H -165.455 kJ/mol -# deltafH -1366.89 kcal/mol - -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 -# Range 0-300 - -Vm 132.116 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C - -Beidellite-Na - Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.6473 - -delta_H -155.846 kJ/mol -# deltafH -1369.76 kcal/mol - -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 -# Range 0-300 - -Vm 134.522 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C - -Berlinite - AlPO4 + H+ = Al+3 + HPO4-2 - log_k -7.2087 - -delta_H -96.6313 kJ/mol -# deltafH -1733.85 kJ/mol - -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 -# Range 0-300 - -Vm 46.19 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Bieberite - CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O - log_k -2.5051 - -delta_H 11.3885 kJ/mol -# deltafH -2980.02 kJ/mol - -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 -# Range 0-300 - -Vm 147.95 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Bixbyite - Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O - log_k -0.9655 - -delta_H -190.545 kJ/mol -# deltafH -958.971 kJ/mol - -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 -# Range 0-300 - -Vm 31.89 # Webmineral.com, density 4.95 -# Extrapol Cp integration -# Ref RHF79 - -Boehmite - AlO2H + 3 H+ = Al+3 + 2 H2O - log_k 7.5642 - -delta_H -113.282 kJ/mol -# deltafH -238.24 kcal/mol - -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 -# Range 0-225 - -Vm 19.535 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel - -Borax - Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O - log_k 12.0395 - -delta_H 80.5145 kJ/mol -# deltafH -6288.44 kJ/mol - -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 -# Range 0-300 - -Vm 222.66 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Boric_acid - B(OH)3 = B(OH)3 - log_k -0.1583 - -delta_H 20.2651 kJ/mol -# deltafH -1094.8 kJ/mol - -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 -# Range 0-300 - -Vm 43.09 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Bornite - Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- - log_k -102.4369 - -delta_H 530.113 kJ/mol -# deltafH -79.922 kcal/mol - -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 -# Range 0-350 - -Vm 98.6 -# Extrapol supcrt92 -# Ref HDN+78 - -Brezinaite - Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- - log_k 2.7883 - -delta_H -216.731 kJ/mol -# deltafH -111.9 kcal/mol - -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 -# Range 0-200 - -Vm 69.16 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78vau/cra - -Brochantite - Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O - log_k 15.4363 - -delta_H -163.158 kJ/mol -# deltafH -2198.72 kJ/mol - -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 -# Range 0-200 - -Vm 113.60 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87woo/gar - -Brucite - Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O - log_k 16.2980 - -delta_H -111.34 kJ/mol -# deltafH -221.39 kcal/mol - -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 -# Range 0-350 - -Vm 24.63 -# Extrapol supcrt92 -# Ref HDN+78 - -Bunsenite - NiO + 2 H+ = H2O + Ni+2 - log_k 12.4719 - -delta_H -100.069 kJ/mol -# deltafH -57.3 kcal/mol - -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 -# Range 0-350 - -Vm 10.97 -# Extrapol supcrt92 -# Ref HDN+78 - -C - C + H2O + O2 = H+ + HCO3- - log_k 64.1735 - -delta_H -391.961 kJ/mol -# deltafH 0 kcal/mol - -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 -# Range 0-350 - -Vm 5.298 -# Extrapol supcrt92 -# Ref HDN+78 - -Ca - Ca +2 H+ + 0.5 O2 = Ca+2 + H2O - log_k 139.8465 - -delta_H -822.855 kJ/mol -# deltafH 0 kJ/mol - -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 -# Range 0-300 - -Vm 26.19 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Ca-Al_Pyroxene - CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O - log_k 35.9759 - -delta_H -361.548 kJ/mol -# deltafH -783.793 kcal/mol - -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 -# Range 0-350 - -Vm 63.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Ca3Al2O6 - Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O - log_k 113.0460 - -delta_H -833.336 kJ/mol -# deltafH -857.492 kcal/mol - -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 -# Range 0-200 - -Vm 88.94 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -Ca4Al2Fe2O10 - Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O - log_k 140.5050 - -delta_H -1139.86 kJ/mol -# deltafH -1211 kcal/mol - -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 -# Range 0-200 - -Vm 130.28 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -CaAl2O4 - CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O - log_k 46.9541 - -delta_H -436.952 kJ/mol -# deltafH -555.996 kcal/mol - -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 -# Range 0-300 - -Vm 53.02 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -CaAl4O7 - CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O - log_k 68.6138 - -delta_H -718.464 kJ/mol -# deltafH -951.026 kcal/mol - -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 -# Range 0-200 - -Vm 89.35 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -CaUO4 - CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O - log_k 15.9420 - -delta_H -131.46 kJ/mol -# deltafH -2002.3 kJ/mol - -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 -# Range 0-300 - -Vm 45.92 # M13 -# Extrapol Cp integration -# Ref 92gre/fug - -Calcite - CaCO3 + H+ = Ca+2 + HCO3- - log_k 1.8487 - -delta_H -25.7149 kJ/mol -# deltafH -288.552 kcal/mol - -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 -# Range 0-350 - -Vm 36.934 -# Extrapol supcrt92 -# Ref HDN+78 - -Cattierite - CoS2 = Co+2 + S2-2 - log_k -29.9067 -# deltafH -36.589 kcal/mol - -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 -# Range 0-300 - -Vm 25.53 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78vau/cra - -Celadonite - KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 - log_k 7.4575 - -delta_H -74.3957 kJ/mol -# deltafH -1394.9 kcal/mol - -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 -# Range 0-300 - -Vm 157.1 -# Extrapol supcrt92, Cp integration -# Ref HDN+78, 78wol match - -Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O - log_k -2.6215 - -delta_H 6.57556 kJ/mol -# deltafH -2279.68 kJ/mol - -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 -# Range 0-200 - -Vm 108.97 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Chalcedony - SiO2 = SiO2 - log_k -3.7281 - -delta_H 31.4093 kJ/mol -# deltafH -217.282 kcal/mol - -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 -# Range 0-350 - -Vm 22.68 -# Extrapol supcrt92 -# Ref HDN+78 - -Chalcocite - Cu2S + H+ = HS- + 2 Cu+ - log_k -34.7342 - -delta_H 206.748 kJ/mol -# deltafH -19 kcal/mol - -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 -# Range 0-350 - -Vm 27.48 -# Extrapol supcrt92 -# Ref HDN+78 - -Chalcocyanite - CuSO4 = Cu+2 + SO4-2 - log_k 2.9239 - -delta_H -72.5128 kJ/mol -# deltafH -771.4 kJ/mol - -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 -# Range 0-200 - -Vm 40.88 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref CWM89 - -Chalcopyrite - CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- - log_k -32.5638 - -delta_H 127.206 kJ/mol -# deltafH -44.453 kcal/mol - -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 -# Range 0-350 - -Vm 42.83 -# Extrapol supcrt92 -# Ref HDN+78 - -Chamosite - Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O - log_k 32.8416 - -delta_H -364.213 kJ/mol -# deltafH -902.407 kcal/mol - -analytic 1.577e2 -4.614e-1 0 0 0 3.413e-4 -# Range 0-300 - -Vm 213.42 -# Extrapol supcrt92 -# Ref Wilson+06 - -Chloromagnesite - MgCl2 = Mg+2 + 2 Cl- - log_k 21.8604 - -delta_H -158.802 kJ/mol -# deltafH -641.317 kJ/mol - -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 -# Range 0-300 - -Vm 40.95 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Chromite - FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O - log_k 15.1685 - -delta_H -267.755 kJ/mol -# deltafH -1444.83 kJ/mol - -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 -# Range 0-300 - -Vm 44.01 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Chrysotile - Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O - log_k 31.1254 - -delta_H -218.041 kJ/mol -# deltafH -1043.12 kcal/mol - -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 -# Range 0-350 - -Vm 108.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Clinochlore-14A - Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O - log_k 67.2391 - -delta_H -612.379 kJ/mol -# deltafH -2116.96 kcal/mol - -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 -# Range 0-350 - -Vm 207.11 -# Extrapol supcrt92 -# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C - -Clinochlore-7A - Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O - log_k 70.6124 - -delta_H -628.14 kJ/mol -# deltafH -2113.2 kcal/mol - -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 -# Range 0-350 - -Vm 211.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Clinoptilolite-Ca - Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O - log_k -7.0095 - -delta_H -74.6745 kJ/mol -# deltafH -4919.84 kcal/mol - -analytic -4.4820e1 5.3696e-2 5.4878e4 -3.1459e1 -7.5491e6 -# Range 0-300 - -Vm 625.19 # Webmineral.com, density 2.15 -# Extrapol Cp integration -# Ref 89db 7 - -Clinoptilolite-K - K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O - log_k -10.9485 - -delta_H 67.4862 kJ/mol -# deltafH -4937.77 kcal/mol - -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 -# Range 0-300 - -Vm 655.93 # Webmineral.com, density 2.15 -# Extrapol Cp integration -# Ref 89db 7 - -Clinoptilolite-Na - Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O - log_k -7.1363 - -delta_H 2.32824 kJ/mol -# deltafH -4912.36 kcal/mol - -analytic -3.4572e1 6.8377e-2 5.1962e4 -3.3426e1 -7.5586e6 -# Range 0-300 - -Vm 629.95 # Webmineral.com, density 2.15 -# Extrapol Cp integration -# Ref 89db 7 - -Clinozoisite - Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O - log_k 43.2569 - -delta_H -457.755 kJ/mol -# deltafH -1643.78 kcal/mol - -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 -# Range 0-300 - -Vm 136.2 -# Extrapol supcrt92 -# Ref HDN+78, SH88 - -Co - Co + 2 H+ + 0.5 O2 = Co+2 + H2O - log_k 52.5307 - -delta_H -337.929 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 -# Range 0-300 - -Vm 6.67 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Co2SiO4 - Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O - log_k 6.6808 - -delta_H -88.6924 kJ/mol -# deltafH -353.011 kcal/mol - -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 -# Range 0-300 - -Vm 44.52 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoCl2 - CoCl2 = Co+2 + 2 Cl- - log_k 8.2641 - -delta_H -79.5949 kJ/mol -# deltafH -312.722 kJ/mol - -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 -# Range 0-300 - -Vm 38.69 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoCl2:2H2O - CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O - log_k 4.6661 - -delta_H -40.7876 kJ/mol -# deltafH -923.206 kJ/mol - -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 -# Range 0-200 - -Vm 66.61 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -CoCl2:6H2O - CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O - log_k 2.6033 - -delta_H 8.32709 kJ/mol -# deltafH -2115.67 kJ/mol - -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 -# Range 0-200 - -Vm 123.66 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -CoFe2O4 - CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O - log_k 0.8729 - -delta_H -160.674 kJ/mol -# deltafH -272.466 kcal/mol - -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 -# Range 0-300 - -Vm 44 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -CoO - CoO + 2 H+ = Co+2 + H2O - log_k 13.5553 - -delta_H -106.05 kJ/mol -# deltafH -237.946 kJ/mol - -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 -# Range 0-300 - -Vm 11.64 # gfw/density -# Extrapol Cp integration -# Ref WEP+82 - -CoS - CoS + H+ = Co+2 + HS- - log_k -7.3740 - -delta_H 10.1755 kJ/mol -# deltafH -20.182 kcal/mol - -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 -# Range 0-300 - -Vm 22.91 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -CoSO4 - CoSO4 = Co+2 + SO4-2 - log_k 2.8996 - -delta_H -79.7952 kJ/mol -# deltafH -887.964 kJ/mol - -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 -# Range 0-300 - -Vm 41.78 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoSO4:6H2O - CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O - log_k -2.3512 - -delta_H 1.08483 kJ/mol -# deltafH -2683.87 kJ/mol - -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 -# Range 0-300 - -Vm 130.30 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoSO4:H2O - CoSO4:H2O = Co+2 + H2O + SO4-2 - log_k -1.2111 - -delta_H -52.6556 kJ/mol -# deltafH -287.032 kcal/mol - -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 -# Range 0-200 - -Vm 56.26 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -Coesite - SiO2 = SiO2 - log_k -3.1893 - -delta_H 28.6144 kJ/mol -# deltafH -216.614 kcal/mol - -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 -# Range 0-350 - -Vm 20.641 -# Extrapol supcrt92 -# Ref HDN+78 - -Coffinite - USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O - log_k -8.0530 - -delta_H -49.2493 kJ/mol -# deltafH -1991.33 kJ/mol - -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 -# Range 0-200 - -Vm 46.12 # thermo.com.V8.R6+.tdat -# Extrapol Constant H Approx -# Ref 92gre/fug - -Cordierite_anhyd - Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O - log_k 52.3035 - -delta_H -626.219 kJ/mol -# deltafH -2183.2 kcal/mol - -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 -# Range 0-350 - -Vm 233.22 -# Extrapol supcrt92 -# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C - -Cordierite_hydr - Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O - log_k 49.8235 - -delta_H -608.814 kJ/mol -# deltafH -2255.68 kcal/mol - -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 -# Range 0-350 - -Vm 241.22 -# Extrapol supcrt92 -# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C - -Corundum - Al2O3 + 6 H+ = 2 Al+3 + 3 H2O - log_k 18.3121 - -delta_H -258.626 kJ/mol -# deltafH -400.5 kcal/mol - -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 -# Range 0-350 - -Vm 25.575 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag - -Covellite - CuS + H+ = Cu+2 + HS- - log_k -22.8310 - -delta_H 101.88 kJ/mol -# deltafH -12.5 kcal/mol - -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 -# Range 0-350 - -Vm 20.42 -# Extrapol supcrt92 -# Ref HDN+78 - -Cr - Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O - log_k 98.6784 - -delta_H -658.145 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 -# Range 0-300 - -Vm 7.231 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -CrCl3 - CrCl3 = Cr+3 + 3 Cl- - log_k 17.9728 - -delta_H -183.227 kJ/mol -# deltafH -556.5 kJ/mol - -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 -# Range 0-300 - -Vm 57.38 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CrO2 - CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 - log_k -19.1332 - -delta_H 85.9812 kJ/mol -# deltafH -143 kcal/mol - -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 -# Range 0-200 - -Vm 16.95 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -CrO3 - CrO3 + H2O = CrO4-2 + 2 H+ - log_k -3.5221 - -delta_H -5.78647 kJ/mol -# deltafH -140.9 kcal/mol - -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 -# Range 0-300 - -Vm 35.14 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 76del/hal - -CrS - CrS + H+ = Cr+2 + HS- - log_k -0.6304 - -delta_H -26.15 kJ/mol -# deltafH -31.9 kcal/mol - -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 -# Range 0-300 - -Vm 17.33 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 76del/hal - -Cristobalite(alpha) - SiO2 = SiO2 - log_k -3.4488 - -delta_H 29.2043 kJ/mol -# deltafH -216.755 kcal/mol - -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 -# Range 0-350 - -Vm 25.74 -# Extrapol supcrt92 -# Ref HDN+78 - -Cristobalite(beta) - SiO2 = SiO2 - log_k -3.0053 - -delta_H 24.6856 kJ/mol -# deltafH -215.675 kcal/mol - -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 -# Range 0-350 - -Vm 27.38 -# Extrapol supcrt92 -# Ref HDN+78 - -Cronstedtite-7A - Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O - log_k 16.2603 - -delta_H -244.266 kJ/mol -# deltafH -697.413 kcal/mol - -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 -# Range 0-300 - -Vm 110.9 # HDN+78 -# Extrapol Cp integration -# Ref 78wol - -Cu - Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O - log_k 31.5118 - -delta_H -214.083 kJ/mol -# deltafH 0 kcal/mol - -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 -# Range 0-300 - -Vm 7.113 -# Extrapol supcrt92 -# Ref HDN+78 - - -CuCl2 - CuCl2 = Cu+2 + 2 Cl- - log_k 3.7308 - -delta_H -48.5965 kJ/mol -# deltafH -219.874 kJ/mol - -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 -# Range 0-200 - -Vm 39.71 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -CuCr2O4 - CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O - log_k 16.2174 - -delta_H -268.768 kJ/mol -# deltafH -307.331 kcal/mol - -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 -# Range 0-200 - -Vm 42.74 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -Cuprite - Cu2O + 2 H+ = H2O + 2 Cu+ - log_k -1.9031 - -delta_H 28.355 kJ/mol -# deltafH -40.83 kcal/mol - -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 -# Range 0-350 - -Vm 23.437 -# Extrapol supcrt92 -# Ref HDN+78 - -Daphnite-14A - Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O - log_k 52.2821 - -delta_H -517.561 kJ/mol -# deltafH -1693.04 kcal/mol - -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 -# Range 0-350 - -Vm 213.42 -# Extrapol supcrt92 -# Ref HDN+78 - -Daphnite-7A - Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O - log_k 55.6554 - -delta_H -532.326 kJ/mol -# deltafH -1689.51 kcal/mol - -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 -# Range 0-300 - -Vm 221.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Dawsonite - NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O - log_k 4.3464 - -delta_H -76.3549 kJ/mol -# deltafH -1963.96 kJ/mol - -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 -# Range 0-200 - -Vm 59.50 # Webmineral.com -# Extrapol Constant H approx -# Ref RHF79 - -Delafossite - CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O - log_k -6.4172 - -delta_H -18.6104 kJ/mol -# deltafH -126.904 kcal/mol - -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 -# Range 0-300 - -Vm 27.52 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -Diaspore - AlHO2 + 3 H+ = Al+3 + 2 H2O - log_k 7.1603 - -delta_H -110.42 kJ/mol -# deltafH -238.924 kcal/mol - -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 -# Range 0-225 - -Vm 17.76 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel - -Dicalcium_silicate - Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O - log_k 37.1725 - -delta_H -217.642 kJ/mol -# deltafH -2317.9 kJ/mol - -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 -# Range 0-300 - -Vm 59.11 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Diopside - CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 - log_k 20.9643 - -delta_H -133.775 kJ/mol -# deltafH -765.378 kcal/mol - -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 -# Range 0-350 - -Vm 66.09 -# Extrapol supcrt92 -# Ref HDN+78 - -Dioptase - CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O - log_k 6.0773 - -delta_H -25.2205 kJ/mol -# deltafH -1358.47 kJ/mol - -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 -# Range 0-200 - -Vm 48.24 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87woo/gar - -Dolomite - CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol -# deltafH -556.631 kcal/mol - -analytic -3.1782e2 -9.8179e-2 1.0845e4 1.2657e2 1.6932e2 -# Range 0-350 - -Vm 64.365 -# Extrapol supcrt92 -# Ref HDN+78 - -Dolomite-dis - CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- - log_k 4.0579 - -delta_H -72.2117 kJ/mol -# deltafH -553.704 kcal/mol - -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 -# Range 0-350 - -Vm 64.39 -# Extrapol supcrt92 -# Ref HDN+78 - -Dolomite-ord - CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol -# deltafH -556.631 kcal/mol - -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 -# Range 0-350 - -Vm 64.34 -# Extrapol supcrt92 -# Ref HDN+78 - -Enstatite - MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 - log_k 11.3269 - -delta_H -82.7302 kJ/mol -# deltafH -369.686 kcal/mol - -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 -# Range 0-350 - -Vm 31.276 -# Extrapol supcrt92 -# Ref HDN+78 - -Epidote - Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O - log_k 32.9296 - -delta_H -386.451 kJ/mol -# deltafH -1543.99 kcal/mol - -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 -# Range 0-350 - -Vm 139.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Epidote-ord - FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O - log_k 32.9296 - -delta_H -386.351 kJ/mol -# deltafH -1544.02 kcal/mol - -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 -# Range 0-350 - -Vm 139.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Eskolaite - Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ - log_k -9.1306 - -delta_H -32.6877 kJ/mol -# deltafH -1139.74 kJ/mol - -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 -# Range 0-300 - -Vm 29.09 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ettringite - Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O - log_k 62.5362 - -delta_H -382.451 kJ/mol -# deltafH -4193 kcal/mol - -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 -# Range 0-200 - -Vm 697.28 # Webmineral.com -# Extrapol Constant H approx -# Ref 82sar/bar - -Eu - Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O - log_k 165.1443 - -delta_H -1025.08 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 -# Range 0-300 - -Vm 28.97 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 85rar 2 - -Eu(OH)3 - Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O - log_k 15.3482 - -delta_H -126.897 kJ/mol -# deltafH -1336.04 kJ/mol - -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 -# Range 0-200 - -Vm 38.44 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87rar 2 - -Eu2(SO4)3:8H2O - Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O - log_k -10.8524 - -delta_H -86.59 kJ/mol -# deltafH -6139.77 kJ/mol - -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 -# Range 0-200 - -Vm 245.41 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eu2O3(cubic) - Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O - log_k 51.7818 - -delta_H -406.403 kJ/mol -# deltafH -1661.96 kJ/mol - -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 -# Range 0-200 - -Vm 48.29 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eu2O3(monoclinic) - Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O - log_k 53.3936 - -delta_H -417.481 kJ/mol -# deltafH -1650.88 kJ/mol - -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 -# Range 0-200 - -Vm 44.02 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eu3O4 - Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O - log_k 87.0369 - -delta_H -611.249 kJ/mol -# deltafH -2270.56 kJ/mol - -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 -# Range 0-200 - -Vm 64.15 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuCl2 - EuCl2 = Eu+2 + 2 Cl- - log_k 5.9230 - -delta_H -39.2617 kJ/mol -# deltafH -822.5 kJ/mol - -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 -# Range 0-200 - -Vm 45.49 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87rar 2 - -EuCl3 - EuCl3 = Eu+3 + 3 Cl- - log_k 19.7149 - -delta_H -170.861 kJ/mol -# deltafH -935.803 kJ/mol - -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 -# Range 0-200 - -Vm 52.83 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuCl3:6H2O - EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O - log_k 4.9090 - -delta_H -40.0288 kJ/mol -# deltafH -2781.66 kJ/mol - -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 -# Range 0-200 - -Vm 151.22 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuOCl - EuOCl + 2 H+ = Cl- + Eu+3 + H2O - log_k 15.6683 - -delta_H -147.173 kJ/mol -# deltafH -911.17 kJ/mol - -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 -# Range 0-200 - -Vm 31.68 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87rar 2 - -EuS - EuS + H+ = Eu+2 + HS- - log_k 14.9068 - -delta_H -96.4088 kJ/mol -# deltafH -447.302 kJ/mol - -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 -# Range 0-200 - -Vm 32.03 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuSO4 - EuSO4 = Eu+2 + SO4-2 - log_k -8.8449 - -delta_H 33.873 kJ/mol -# deltafH -1471.08 kJ/mol - -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 -# Range 0-200 - -Vm 49.71 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eucryptite - LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O - log_k 13.6106 - -delta_H -141.818 kJ/mol -# deltafH -2124.41 kJ/mol - -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 -# Range 0-300 - -Vm 53.63 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Fayalite - Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O - log_k 19.1113 - -delta_H -152.256 kJ/mol -# deltafH -354.119 kcal/mol - -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 -# Range 0-350 - -Vm 46.39 -# Extrapol supcrt92 -# Ref HDN+78 - -Fe - Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O - log_k 59.0325 - -delta_H -372.029 kJ/mol -# deltafH 0 kcal/mol - -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 -# Range 0-350 - -Vm 7.092 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref RHF79 - -Fe(OH)2 - Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O - log_k 13.9045 - -delta_H -95.4089 kJ/mol -# deltafH -568.525 kJ/mol - -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 -# Range 0-300 - -Vm 26.43 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Fe(OH)3 - Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - log_k 5.6556 - -delta_H -84.0824 kJ/mol -# deltafH -823.013 kJ/mol - -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 -# Range 0-300 - -Vm 34.36 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Fe2(SO4)3 - Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 - log_k 3.2058 - -delta_H -250.806 kJ/mol -# deltafH -2577.16 kJ/mol - -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 -# Range 0-300 - -Vm 130.77 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -FeO - FeO + 2 H+ = Fe+2 + H2O - log_k 13.5318 - -delta_H -106.052 kJ/mol -# deltafH -65.02 kcal/mol - -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 -# Range 0-350 - -Vm 12 -# Extrapol supcrt92 -# Ref HDN+78 - -FeSO4 - FeSO4 = Fe+2 + SO4-2 - log_k 2.6565 - -delta_H -73.0878 kJ/mol -# deltafH -928.771 kJ/mol - -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 -# Range 0-300 - -Vm 41.58 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ferrite-Ca - CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O - log_k 21.5217 - -delta_H -264.738 kJ/mol -# deltafH -363.494 kcal/mol - -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 -# Range 0-300 - -Vm 44.98 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Ferrite-Cu - CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O - log_k 10.3160 - -delta_H -211.647 kJ/mol -# deltafH -965.178 kJ/mol - -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 -# Range 0-300 - -Vm 44.53 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ferrite-Dicalcium - Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O - log_k 56.8331 - -delta_H -475.261 kJ/mol -# deltafH -2139.26 kJ/mol - -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 -# Range 0-300 - -Vm 67.18 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Ferrite-Mg - MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O - log_k 21.0551 - -delta_H -280.056 kJ/mol -# deltafH -1428.42 kJ/mol - -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 -# Range 0-300 - -Vm 44.57 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Ferrite-Zn - ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O - log_k 11.7342 - -delta_H -226.609 kJ/mol -# deltafH -1169.29 kJ/mol - -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 -# Range 0-300 - -Vm 45.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ferrosilite - FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 - log_k 7.4471 - -delta_H -60.6011 kJ/mol -# deltafH -285.658 kcal/mol - -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 -# Range 0-350 - -Vm 32.952 -# Extrapol supcrt92 -# Ref HDN+78 - -Forsterite - Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 - log_k 27.8626 - -delta_H -205.614 kJ/mol -# deltafH -520 kcal/mol - -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 -# Range 0-350 - -Vm 43.79 -# Extrapol supcrt92 -# Ref HDN+78 - -Foshagite - Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O - log_k 65.9210 - -delta_H -359.839 kJ/mol -# deltafH -1438.27 kcal/mol - -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 -# Range 0-300 - -Vm 154.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - - -Gd - Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O - log_k 180.7573 - -delta_H -1106.67 kJ/mol -# deltafH 0 kJ/mol - -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 -# Range 0-300 - -Vm 19.89 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Gehlenite - Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O - log_k 56.2997 - -delta_H -489.934 kJ/mol -# deltafH -951.225 kcal/mol - -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 -# Range 0-350 - -Vm 90.24 -# Extrapol supcrt92 -# Ref HDN+78 - -Gibbsite - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - log_k 7.7560 - -delta_H -102.788 kJ/mol -# deltafH -309.065 kcal/mol - -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 -# Range 0-150 - -Vm 31.956 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel - -Goethite - FeOOH + 3 H+ = Fe+3 + 2 H2O - log_k 0.5345 - -delta_H -61.9291 kJ/mol -# deltafH -559.328 kJ/mol - -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 -# Range 0-200 - -Vm 20.82 -# Extrapol supcrt92, Constant H approx -# Ref Sho09, MLS+03, RHF79 match - -Greenalite - Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O - log_k 22.6701 - -delta_H -165.297 kJ/mol -# deltafH -787.778 kcal/mol - -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 -# Range 0-350 - -Vm 115 -# Extrapol supcrt92 -# Ref HDN+78, 78wol, Wilson+06 match - -Grossular - Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O - log_k 51.9228 - -delta_H -432.006 kJ/mol -# deltafH -1582.74 kcal/mol - -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 -# Range 0-350 - -Vm 125.3 -# Extrapol supcrt92 -# Ref HDN+78 - -Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - log_k -4.4823 - -delta_H -1.66746 kJ/mol -# deltafH -2022.69 kJ/mol - -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 -# Range 0-300 - -Vm 74.69 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Gyrolite - Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O - log_k 22.9099 - -delta_H -82.862 kJ/mol -# deltafH -1176.55 kcal/mol - -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 -# -Range 0-300 - -Vm 136.85 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Halite - NaCl = Cl- + Na+ - log_k 1.5855 - -delta_H 3.7405 kJ/mol -# deltafH -98.26 kcal/mol - -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 -# Range 0-350 - -Vm 27.015 -# Extrapol supcrt92 -# Ref HDN+78 - -Hatrurite - Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O - log_k 73.4056 - -delta_H -434.684 kJ/mol -# deltafH -700.234 kcal/mol - -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 -# Range 0-300 - -Vm 75.60 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Hausmannite - Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O - log_k 10.1598 - -delta_H -268.121 kJ/mol -# deltafH -1387.83 kJ/mol - -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 -# Range 0-300 - -Vm 48.07 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Heazlewoodite - Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 - log_k 28.2477 - -delta_H -270.897 kJ/mol -# deltafH -203.012 kJ/mol - -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 -# Range 0-300 - -Vm 40.95 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Hedenbergite - CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 - log_k 19.6060 - -delta_H -124.507 kJ/mol -# deltafH -678.276 kcal/mol - -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 -# Range 0-350 - -Vm 68.27 -# Extrapol supcrt92 -# Ref HDN+78 - -Hematite - Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - log_k 0.1086 - -delta_H -129.415 kJ/mol -# deltafH -197.72 kcal/mol - -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 -# Range 0-350 - -Vm 30.274 -# Extrapol supcrt92 -# Ref HDN+78 - -Hercynite - FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O - log_k 28.8484 - -delta_H -345.961 kJ/mol -# deltafH -1966.45 kJ/mol - -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 -# Range 0-300 - -Vm 40.75 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Hillebrandite - Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O - log_k 36.8190 - -delta_H -203.074 kJ/mol -# deltafH -637.404 kcal/mol - -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 -# Range 0-300 - -Vm 71.79 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Huntite - CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- - log_k 10.3010 - -delta_H -171.096 kJ/mol -# deltafH -1082.6 kcal/mol - -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 -# Range 0-350 - -Vm 122.9 -# Extrapol supcrt92 -# Ref HDN+78 - -Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O - log_k 30.8539 - -delta_H -289.696 kJ/mol -# deltafH -1557.09 kcal/mol - -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 -# Range 0-350 - -Vm 208.8 -# Extrapol supcrt92 -# Ref HDN+78 - -Hydrophilite - CaCl2 = Ca+2 + 2 Cl- - log_k 11.7916 - -delta_H -81.4545 kJ/mol -# deltafH -795.788 kJ/mol - -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 -# Range 0-300 - -Vm 49.99 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Hydroxyapatite - Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - log_k -3.0746 - -delta_H -191.982 kJ/mol -# deltafH -6685.52 kJ/mol - -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 -# Range 0-300 - -Vm 128.9 -# Extrapol Cp integration -# Ref RHF79 - -Ice - H2O = H2O - log_k 0.1387 - -delta_H 6.74879 kJ/mol -# deltafH -69.93 kcal/mol - -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 -# Range 0-200 - -Vm 19.635 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87kee/rup - -Ilmenite - FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 - log_k 0.9046 -# deltafH -1236.65 kJ/mol - -Vm 32.15 # Webmineral.com -# Ref RHF79 - -Jadeite - NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 - log_k 8.3888 - -delta_H -84.4415 kJ/mol -# deltafH -722.116 kcal/mol - -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 -# Range 0-350 - -Vm 60.4 -# Extrapol supcrt92 -# Ref HDN+78 - -Jarosite - KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O - log_k -9.3706 - -delta_H -191.343 kJ/mol -# deltafH -894.79 kcal/mol - -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 -# Range 0-200 - -Vm 162.07 # Webmineral.com -# Extrapol Constant H approx -# Ref 75kas/bor - -K - K + H+ + 0.25 O2 = 0.5 H2O + K+ - log_k 70.9861 - -delta_H -392.055 kJ/mol -# deltafH 0 kJ/mol - -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 -# Range 0-300 - -Vm 45.94 # Webelements.com -# Extrapol Cp integration -# Ref CWM89 - -K-Feldspar - KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol -# deltafH -949.188 kcal/mol - -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 -# Range 0-350 - -Vm 108.87 -# Extrapol supcrt92 -# Ref HDN+78 - -K2O - K2O + 2 H+ = H2O + 2 K+ - log_k 84.0405 - -delta_H -427.006 kJ/mol -# deltafH -86.8 kcal/mol - -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 -# Range 0-350 - -Vm 40.085 # gfw/density -# Extrapol supcrt92 -# Ref HDN+78 - -KAl(SO4)2 - KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 - log_k 3.3647 - -delta_H -139.485 kJ/mol -# deltafH -2470.29 kJ/mol - -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 -# Range 0-300 - -Vm 146.71 # gfw/density -# Extrapol Cp integration -# Ref RHF79 - -Kalsilite - KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O - log_k 10.8987 - -delta_H -108.583 kJ/mol -# deltafH -509.408 kcal/mol - -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 -# Range 0-350 - -Vm 59.89 -# Extrapol supcrt92 -# Ref HDN+78 - -Kaolinite - Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O - log_k 6.8101 - -delta_H -151.779 kJ/mol -# deltafH -982.221 kcal/mol - -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 -# Range 0-350 - -Vm 99.52 -# Extrapol supcrt92 -# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C - -KerogenC128 - C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O - log_k 10740.654 - -delta_H -14623.902 kcal/mol - -analytic 23405.37 -54.726 0 0 0 0.041 -# Range 0-350 - -Vm 1320.7 -# Extrapol supcrt92 -# Ref RH98, Hel+09 - -KerogenC292 - C292H288O12 + 358 O2 = 292 CO2 + 144 H2O - log_k 27153.69 - -delta_H -36994.127 kcal/mol - -analytic 59184.26 -138.37 0 0 0 0.10 -# Range 0-350 - -Vm 3398.2 -# Extrapol supcrt92 -# Ref RH98, Hel+09 - -KerogenC515 - C515H596O72 + 628 O2 = 515 CO2 + 298 H2O - log_k 48112.16 - -delta_H -65346.703 kcal/mol - -analytic 104660.55 -244.27 0 0 0 0.183 -# Range 0-350 - -Vm 6989.3 -# Extrapol supcrt92 -# Ref RH98, Hel+09 - -Kyanite - Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O - log_k 15.6740 - -delta_H -230.919 kJ/mol -# deltafH -616.897 kcal/mol - -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 -# Range 0-175 - -Vm 44.09 -# Extrapol supcrt92 -# Ref HDN+78 - -Larnite - Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O - log_k 38.4665 - -delta_H -227.061 kJ/mol -# deltafH -551.74 kcal/mol - -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 -# Range 0-300 - -Vm 51.6 # HDN+78 -# Extrapol Cp integration -# Ref 82sar/bar - -Laumontite - CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O - log_k 13.6667 - -delta_H -184.657 kJ/mol -# deltafH -1728.66 kcal/mol - -analytic 1.1904 8.1763e-3 1.9005e4 -1.4561e1 -1.5851e6 -# Range 0-350 - -Vm 207.55 -# Extrapol supcrt92 -# Ref HDN+78 differ by 1.7 log K at 0C, 0.1 log K at 350C - -Lawrencite - FeCl2 = Fe+2 + 2 Cl- - log_k 9.0945 - -delta_H -84.7665 kJ/mol -# deltafH -341.65 kJ/mol - -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 -# Range 0-300 - -Vm 40.31 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Lawsonite - CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O - log_k 22.2132 - -delta_H -244.806 kJ/mol -# deltafH -1158.1 kcal/mol - -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 -# Range 0-350 - -Vm 101.32 -# Extrapol supcrt92 -# Ref HDN+78 - -Li - Li + H+ +0.25 O2 = 0.5 H2O + Li+ - log_k 72.7622 - -delta_H -418.339 kJ/mol -# deltafH 0 kJ/mol - -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 -# Range 0-300 - -Vm 13.017 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Lime - CaO + 2 H+ = Ca+2 + H2O - log_k 32.5761 - -delta_H -193.832 kJ/mol -# deltafH -151.79 kcal/mol - -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 -# Range 0-350 - -Vm 16.764 -# Extrapol supcrt92 -# Ref HDN+78 - -Linnaeite - Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- - log_k -106.9017 - -delta_H 420.534 kJ/mol -# deltafH -85.81 kcal/mol - -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 -# Range 0-300 - -Vm 63.55 # Webmineral.com -# Extrapol Cp integration -# Ref 78vau/cra - -Lizardite - Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O - log_k 30.560 - -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 -# Range 0-300 - -Vm 107.31 -# Extrapol supcrt92 -# Ref Wilson+06 - -Lopezite - K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ - log_k -17.4366 - -delta_H 81.9227 kJ/mol -# deltafH -493.003 kcal/mol - -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 -# Range 0-200 - -Vm 109.93 # thermo.com.V8.R6+.tdat -# Extrapol Constant H Approx -# Ref 76del/hal - -Magnesiochromite - MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O - log_k 21.6927 - -delta_H -302.689 kJ/mol -# deltafH -1783.6 kJ/mol - -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 -# Range 0-200 - -Vm 43.564 # thermo.com.V8.R6+.tdat -# Extrapol Constant H Approx -# Ref WEP+82 - -Magnesite - MgCO3 + H+ = HCO3- + Mg+2 - log_k 2.2936 - -delta_H -44.4968 kJ/mol -# deltafH -265.63 kcal/mol - -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 -# Range 0-350 - -Vm 28.018 -# Extrapol supcrt92 -# Ref HDN+78 - -Magnetite - Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O - log_k 10.4724 - -delta_H -216.597 kJ/mol -# deltafH -267.25 kcal/mol - -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 -# Range 0-350 - -Vm 44.524 -# Extrapol supcrt92 -# Ref HDN+78 - -Malachite - Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O - log_k 5.9399 - -delta_H -76.2827 kJ/mol -# deltafH -251.9 kcal/mol - -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 -# Range 0-350 - -Vm 54.86 -# Extrapol supcrt92 -# Ref HDN+78 - -Manganosite - MnO + 2 H+ = H2O + Mn+2 - log_k 17.9240 - -delta_H -121.215 kJ/mol -# deltafH -92.07 kcal/mol - -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 -# Range 0-350 - -Vm 13.221 -# Extrapol supcrt92 -# Ref HDN+78 - -Margarite - CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O - log_k 41.0658 - -delta_H -522.192 kJ/mol -# deltafH -1485.8 kcal/mol - -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 -# Range 0-350 - -Vm 129.4 -# Extrapol supcrt92 -# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C - -Maximum_Microcline - KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol -# deltafH -949.188 kcal/mol - -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 -# Range 0-350 - -Vm 108.741 -# Extrapol supcrt92 -# Ref HDN+78 - -Mayenite - Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O - log_k 494.2199 - -delta_H -4056.77 kJ/mol -# deltafH -4644 kcal/mol - -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 -# Range 0-200 - -Vm 517.41 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O - log_k -2.3490 - -delta_H 11.7509 kJ/mol -# deltafH -3014.48 kJ/mol - -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 -# Range 0-300 - -Vm 146.48 # Marion+08 -# Extrapol Cp integration -# Ref RHF79 - -Merwinite - MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O - log_k 68.5140 - -delta_H -430.069 kJ/mol -# deltafH -1090.8 kcal/mol - -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 -# Range 0-350 - -Vm 104.4 -# Extrapol supcrt92 -# Ref HDN+78 - -Mesolite - Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O - log_k 13.6191 - -delta_H -179.744 kJ/mol -# deltafH -5947.05 kJ/mol - -analytic 7.1993 5.9356e-3 1.4717e4 -1.3627e1 -9.8863e5 -# Range 0-300 - -Vm 171.2 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 89db 6 - -Mg - Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 - log_k 122.5365 - -delta_H -745.731 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 -# Range 0-300 - -Vm 13.996 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -MgOHCl - MgOHCl + H+ = Cl- + H2O + Mg+2 - log_k 15.9138 - -delta_H -118.897 kJ/mol -# deltafH -191.2 kcal/mol - -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 -# Range 0-300 - -Vm 33.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 73bar/kna - -MgSO4 - MgSO4 = Mg+2 + SO4-2 - log_k 4.8781 - -delta_H -90.6421 kJ/mol -# deltafH -1284.92 kJ/mol - -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 -# Range 0-300 - -Vm 45.25 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Millerite - NiS + H+ = HS- + Ni+2 - log_k -8.0345 - -delta_H 12.089 kJ/mol -# deltafH -82.171 kJ/mol - -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 -# Range 0-300 - -Vm 16.89 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Minnesotaite - Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 - log_k 13.9805 - -delta_H -105.211 kJ/mol -# deltafH -1153.37 kcal/mol - -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 -# Range 0-300 - -Vm 147.86 # HDN+78 -# Extrapol Cp integration -# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C - -Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - log_k -1.1398 - -delta_H 79.4128 kJ/mol -# deltafH -4328 kJ/mol - -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 -# Range 0-200 - -Vm 219.80 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref RHF79 - -Mn - Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 - log_k 82.9505 - -delta_H -500.369 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 -# Range 0-300 - -Vm 7.354 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Mn(OH)2(am) - Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - log_k 15.3102 - -delta_H -97.1779 kJ/mol -# deltafH -695.096 kJ/mol - -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 -# Range 0-200 - -Vm 22.36 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -MnCl2:2H2O - MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O - log_k 4.0067 - -delta_H -34.4222 kJ/mol -# deltafH -1092.01 kJ/mol - -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 -# Range 0-200 - -Vm 71.12 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O - log_k 2.7563 - -delta_H -10.7019 kJ/mol -# deltafH -1687.41 kJ/mol - -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 -# Range 0-200 - -Vm 98.46 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -MnCl2:H2O - MnCl2:H2O = H2O + Mn+2 + 2 Cl- - log_k 5.5517 - -delta_H -50.8019 kJ/mol -# deltafH -789.793 kJ/mol - -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 -# Range 0-200 - -Vm 42.27 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -MnSO4 - MnSO4 = Mn+2 + SO4-2 - log_k 2.6561 - -delta_H -64.8718 kJ/mol -# deltafH -1065.33 kJ/mol - -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 -# Range 0-300 - -Vm 46.46 # gfw/density -# Extrapol Cp integration -# Ref RHF79 - -Mo - Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ - log_k 109.3230 - -delta_H -693.845 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 -# Range 0-300 - -Vm 9.387 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Molysite - FeCl3 = Fe+3 + 3 Cl- - log_k 13.5517 - -delta_H -151.579 kJ/mol -# deltafH -399.24 kJ/mol - -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 -# Range 0-300 - -Vm 55.86 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Monohydrocalcite - CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- - log_k 2.6824 - -delta_H -20.5648 kJ/mol -# deltafH -1498.29 kJ/mol - -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 -# Range 0-200 - -Vm 49.62 # Webmineral.com -# Extrapol Constant H approx -# Ref RHF79 - -Monticellite - CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O - log_k 29.5852 - -delta_H -195.711 kJ/mol -# deltafH -540.8 kcal/mol - -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 -# Range 0-300 - -Vm 51.47 -# Extrapol supcrt92 -# Ref HDN+78 - -Montmor-Ca - Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.4952 - -delta_H -100.154 kJ/mol -# deltafH -1361.5 kcal/mol - -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 -# Range 0-300 - -Vm 136.007 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match - -Montmor-K - K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.1423 - -delta_H -88.184 kJ/mol -# deltafH -1362.83 kcal/mol - -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 -# Range 0-300 - -Vm 140.140 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match - -Montmor-Mg - Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.3879 - -delta_H -102.608 kJ/mol -# deltafH -1357.87 kcal/mol - -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 -# Range 0-300 - -Vm 135.042 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match - -Montmor-Na - Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.4844 - -delta_H -93.2165 kJ/mol -# deltafH -1360.69 kcal/mol - -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 -# Range 0-300 - -Vm 137.449 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C - -Mordenite - Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O - log_k -5.1969 - -delta_H 16.7517 kJ/mol -# deltafH -6736.64 kJ/mol - -analytic -5.4675e1 3.2513e-2 2.3412e4 -1.0419 -3.2292e6 -# Range 0-300 - -Vm 209.90 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 91joh/tas - -Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O - log_k -2.0140 - -delta_H 12.0185 kJ/mol -# deltafH -2976.46 kJ/mol - -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 -# Range 0-300 - -Vm 144.17 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Muscovite - KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O - log_k 13.5858 - -delta_H -243.224 kJ/mol -# deltafH -1427.41 kcal/mol - -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 -# Range 0-350 - -Vm 140.71 -# Extrapol supcrt92 -# Ref HDN+78 - -Na - Na + H+ + 0.25 O2 = 0.5 H2O + Na+ - log_k 67.3804 - -delta_H -380.185 kJ/mol -# deltafH 0 kJ/mol - -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 -# Range 0-300 - -Vm 23.812 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Na2CO3 - Na2CO3 + H+ = HCO3- + 2 Na+ - log_k 11.1822 - -delta_H -39.8526 kJ/mol -# deltafH -1130.68 kJ/mol - -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 -# Range 0-300 - -Vm 41.86 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Na2CO3:7H2O - Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O - log_k 9.9459 - -delta_H 27.7881 kJ/mol -# deltafH -3199.19 kJ/mol - -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 -# Range 0-200 - -Vm 153.71 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Na2Cr2O7 - Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ - log_k -10.1597 - -delta_H 21.9702 kJ/mol -# deltafH -473 kcal/mol - -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 -# Range 0-200 - -Vm 103.96 # gfw/density -# Extrapol Constant H approx -# Ref 76del/hal - -Na2CrO4 - Na2CrO4 = CrO4-2 + 2 Na+ - log_k 2.9103 - -delta_H -19.5225 kJ/mol -# deltafH -320.8 kcal/mol - -analytic 5.4985 -9.9008e-3 1.0510e2 -# Range 0-200 - -Vm 59.48 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -Na2O - Na2O + 2 H+ = H2O + 2 Na+ - log_k 67.4269 - -delta_H -351.636 kJ/mol -# deltafH -99.14 kcal/mol - -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 -# Range 0-350 - -Vm 25 -# Extrapol supcrt92 -# Ref HDN+78 - -Na2SiO3 - Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ - log_k 22.2418 - -delta_H -82.7093 kJ/mol -# deltafH -373.19 kcal/mol - -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 -# Range 0-300 - -Vm 50.86 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 73bar/kna - -Na2U2O7 - Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O - log_k 22.5917 - -delta_H -172.314 kJ/mol -# deltafH -3203.8 kJ/mol - -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 -# Range 0-300 - -Vm 95.34 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -NaFeO2 - NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O - log_k 19.8899 - -delta_H -163.339 kJ/mol -# deltafH -698.218 kJ/mol - -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 -# Range 0-200 - -Vm 33.48 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -NaUO3 - NaUO3 + 2 H+ = H2O + Na+ + UO2+ - log_k 8.3371 - -delta_H -56.365 kJ/mol -# deltafH -1494.9 kJ/mol - -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 -# Range 0-300 - -Vm 42.56 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -Nahcolite - NaHCO3 = HCO3- + Na+ - log_k -0.1118 - -delta_H 17.0247 kJ/mol -# deltafH -226.4 kcal/mol - -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 -# Range 0-300 - -Vm 38.62 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 73bar/kna - -Nantokite - CuCl = Cl- + Cu+ - log_k -6.7623 - -delta_H 41.9296 kJ/mol -# deltafH -137.329 kJ/mol - -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 -# Range 0-200 - -Vm 23.92 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Natrolite - Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O - log_k 18.5204 - -delta_H -186.971 kJ/mol -# deltafH -5718.56 kJ/mol - -analytic -2.7712e1 -2.7963e-3 1.6075e4 1.5332 -9.5765e5 -# Range 0-300 - -Vm 169.72 # HDN+78 -# Extrapol Cp integration -# Ref 83joh/flo - -Natron - Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O - log_k 9.6102 - -delta_H 50.4781 kJ/mol -# deltafH -4079.39 kJ/mol - -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 -# Range 0-300 - -Vm 195.99 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Natrosilite - Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 - log_k 18.1337 - -delta_H -51.7686 kJ/mol -# deltafH -590.36 kcal/mol - -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 -# Range 0-300 - -Vm 72.57 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 77bar/kna - -Nepheline - NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O - log_k 13.8006 - -delta_H -135.068 kJ/mol -# deltafH -500.241 kcal/mol - -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 -# Range 0-350 - -Vm 54.16 -# Extrapol supcrt92 -# Ref HDN+78 - -Nesquehonite - MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O - log_k 4.9955 - -delta_H -36.1498 kJ/mol -# deltafH -472.576 kcal/mol - -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 -# Range 0-50 - -Vm 74.79 -# Extrapol supcrt92 -# Ref HDN+78 - -NH4Cl - NH4Cl = NH4+ + Cl- - log_k 1.3252 - -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 -# Range 0-30 - -Vm 34.96 -# Extrapol Marion+12 -# Ref Marion+12, WangLi11 match - -NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) - NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O - log_k -2.7243 - -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 -# Range 25-325 - -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) -# Extrapol N17 -# Ref Wat81 - -NH4HCO3 - NH4HCO3 = NH4+ + HCO3- - log_k -0.0207 - -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 -# Range 0-40 - -Vm 50.04 -# Extrapol Marion+12 -# Ref Marion+12 - -NH4-muscovite # Tobelite - NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O - log_k 6.8109 - -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 -# Range 25-325 - -Vm 146.07 # Hovis04 -# Extrapol N17 -# Ref Wat81 - -Ni - Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 - log_k 50.9914 - -delta_H -333.745 kJ/mol -# deltafH 0 kcal/mol - -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 -# Range 0-350 - -Vm 6.588 -# Extrapol supcrt92 -# Ref HDN+78 - -Ni(OH)2 - Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O - log_k 12.7485 - -delta_H -95.6523 kJ/mol -# deltafH -529.998 kJ/mol - -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 -# Range 0-200 - -Vm 22.34 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Ni2SiO4 - Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 - log_k 14.3416 - -delta_H -127.629 kJ/mol -# deltafH -341.705 kcal/mol - -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 -# Range 0-300 - -Vm 42.61 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -NiCl2 - NiCl2 = Ni+2 + 2 Cl- - log_k 8.6113 - -delta_H -82.7969 kJ/mol -# deltafH -305.336 kJ/mol - -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 -# Range 0-200 - -Vm 36.70 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -NiCl2:2H2O - NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O - log_k 3.9327 - -delta_H -37.6746 kJ/mol -# deltafH -922.135 kJ/mol - -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 -# Range 0-200 - -Vm 64.07 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -NiSO4 - NiSO4 = Ni+2 + SO4-2 - log_k 5.3197 - -delta_H -90.5092 kJ/mol -# deltafH -873.066 kJ/mol - -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 -# Range 0-300 - -Vm 42.05 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -NiSO4:6H2O(alpha) - NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O - log_k -2.0072 - -delta_H 4.37983 kJ/mol -# deltafH -2682.99 kJ/mol - -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 -# Range 0-200 - -Vm 126.6 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Nickelbischofite - NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O - log_k 3.1681 - -delta_H 0.064088 kJ/mol -# deltafH -2103.23 kJ/mol - -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 -# Range 0-200 - -Vm 123.15 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Ningyoite - CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 - log_k -29.7931 - -delta_H -36.4769 kJ/mol -# deltafH -1016.65 kcal/mol - -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 -# Range 0-200 - -Vm 116.77 # Webmineral.com -# Extrapol Constant H approx -# Ref 78lan - -Niter - KNO3 = K+ + NO3- - log_k -0.2061 - -delta_H 35.4794 kJ/mol -# deltafH -494.46 kJ/mol - -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 -# Range 0-300 - -Vm 48.04 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Nontronite-Ca - Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.5822 - -delta_H -38.138 kJ/mol -# deltafH -1166.7 kcal/mol - -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 -# Range 0-300 - -Vm 137.780 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C - -Nontronite-K - K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.8648 - -delta_H -26.5822 kJ/mol -# deltafH -1167.93 kcal/mol - -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 -# Range 0-300 - -Vm 141.913 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C - -Nontronite-Mg - Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.6200 - -delta_H -41.1779 kJ/mol -# deltafH -1162.93 kcal/mol - -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 -# Range 0-300 - -Vm 136.815 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol - -Nontronite-Na - Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.5263 - -delta_H -31.5687 kJ/mol -# deltafH -1165.8 kcal/mol - -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 -# Range 0-300 - -Vm 139.221 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C - -Okenite - CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O - log_k 10.3816 - -delta_H -19.4974 kJ/mol -# deltafH -749.641 kcal/mol - -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 -# Range 0-300 - -Vm 94.77 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -P - P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ - log_k 132.1032 - -delta_H -848.157 kJ/mol -# deltafH 0 kJ/mol - -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 -# Range 0-300 - -Vm 17.2 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Paragonite - NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O - log_k 17.5220 - -delta_H -275.056 kJ/mol -# deltafH -1416.96 kcal/mol - -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 -# Range 0-350 - -Vm 132.53 -# Extrapol supcrt92 -# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 - -Pargasite - NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O - log_k 101.9939 - -delta_H -880.205 kJ/mol -# deltafH -3016.62 kcal/mol - -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 -# Range 0-350 - -Vm 273.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Periclase - MgO + 2 H+ = H2O + Mg+2 - log_k 21.3354 - -delta_H -150.139 kJ/mol -# deltafH -143.8 kcal/mol - -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 -# Range 0-350 - -Vm 11.248 -# Extrapol supcrt92 -# Ref HDN+78 - -Petalite - LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 - log_k -3.8153 - -delta_H -13.1739 kJ/mol -# deltafH -4886.15 kJ/mol - -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 -# Range 0-300 - -Vm 128.4 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Phlogopite - KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O - log_k 37.4400 - -delta_H -310.503 kJ/mol -# deltafH -1488.07 kcal/mol - -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 -# Range 0-350 - -Vm 149.66 -# Extrapol supcrt92 -# Ref HDN+78 - -Polydymite - Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 - log_k -48.9062 -# deltafH -78.014 kcal/mol - -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 -# Range 0-200 - -Vm 64.14 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 78vau/cra - -Portlandite - Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O - log_k 22.5552 - -delta_H -128.686 kJ/mol -# deltafH -986.074 kJ/mol - -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 -# Range 0-300 - -Vm 33.056 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Prehnite - Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O - log_k 32.9305 - -delta_H -311.875 kJ/mol -# deltafH -1481.65 kcal/mol - -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 -# Range 0-350 - -Vm 140.33 -# Extrapol supcrt92 -# Ref HDN+78 - -Pseudowollastonite - CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 - log_k 13.9997 - -delta_H -79.4625 kJ/mol -# deltafH -388.9 kcal/mol - -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 -# Range 0-300 - -Vm 40.08 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 77bar/kna - -Pyridine - C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 - log_k 490.7474 - -delta_H -669.9574 kcal/mol - -analytic 1071.04 -2.50773 0 0 0 0.00188 -# Range 0-350 - -Vm 64.4 -# Extrapol supcrt92 -# Ref Hel+98 - -Pyrite - FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- - log_k -24.6534 - -delta_H 109.535 kJ/mol -# deltafH -41 kcal/mol - -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 -# Range 0-350 - -Vm 23.94 -# Extrapol supcrt92 -# Ref HDN+78 - -Pyrolusite - MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 - log_k -17.6439 - -delta_H 83.3804 kJ/mol -# deltafH -520.031 kJ/mol - -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 -# Range 0-300 - -Vm 18.38 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Pyrophyllite - Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 - log_k 0.4397 - -delta_H -102.161 kJ/mol -# deltafH -1345.31 kcal/mol - -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 -# Range 0-350 - -Vm 126.6 -# Extrapol supcrt92 -# Ref HDN+78, Wilson+06 match - -Pyrrhotite - FeS + H+ = Fe+2 + HS- - log_k -3.7193 - -delta_H -7.9496 kJ/mol -# deltafH -24 kcal/mol - -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 -# Range 0-350 - -Vm 18.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Quartz - SiO2 = SiO2 - log_k -3.9993 - -delta_H 32.949 kJ/mol -# deltafH -217.65 kcal/mol - -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 -# Range 0-350 - -Vm 22.68 -# Extrapol supcrt92 -# Ref HDN+78 - -Rankinite - Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O - log_k 51.9078 - -delta_H -302.089 kJ/mol -# deltafH -941.7 kcal/mol - -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 -# Range 0-300 - -Vm 96.13 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 77bar/kna - -Rhodochrosite - MnCO3 + H+ = HCO3- + Mn+2 - log_k -0.1928 - -delta_H -21.3426 kJ/mol -# deltafH -212.521 kcal/mol - -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 -# Range 0-350 - -Vm 31.075 -# Extrapol supcrt92 -# Ref HDN+78 - -Rhodonite - MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 - log_k 9.7301 - -delta_H -64.7121 kJ/mol -# deltafH -1319.42 kJ/mol - -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 -# Range 0-300 - -Vm 35.87 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Ripidolite - Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O - log_k 60.9638 - -delta_H -572.472 kJ/mol -# deltafH -1947.87 kcal/mol - -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 -# Range 0-300 - -Vm 208.614 -# Extrapol supcrt92 -# Ref Catalano13 - -Rutherfordine - UO2CO3 + H+ = HCO3- + UO2+2 - log_k -4.1064 - -delta_H -19.4032 kJ/mol -# deltafH -1689.53 kJ/mol - -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 -# Range 0-300 - -Vm 57.90 # Webmineral.com -# Extrapol Cp integration -# Ref 92gre/fug - -Rutile - TiO2 + 2 H2O = Ti(OH)4 - log_k -9.6452 -# deltafH -226.107 kcal/mol - -Vm 18.82 -# Ref RHF79 - -S - S + H2O = 0.5 O2 + H+ + HS- - log_k -45.0980 - -delta_H 263.663 kJ/mol -# deltafH 0 kJ/mol - -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 -# Range 0-300 - -Vm 15.511 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Saleeite - Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 - log_k -19.4575 - -delta_H -110.816 kJ/mol -# deltafH -1189.61 kcal/mol - -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 -# Range 0-200 - -Vm 285.77 # Webmineral.com -# Extrapol Constant H approx -# Ref 78lan - -Sanidine_high - KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 - log_k 0.9239 - -delta_H -35.0284 kJ/mol -# deltafH -946.538 kcal/mol - -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 -# Range 0-350 - -Vm 109.008 -# Extrapol supcrt92 -# Ref HDN+78 - -Saponite-Fe-Ca - Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 20.3624 - -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 -# Range 0-300 - -Vm 143.506 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-Fe - Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 18.9359 - -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 -# Range 0-300 - -Vm 142.672 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-K - K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 18.7937 - -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 -# Range 0-300 - -Vm 147.639 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-Mg - Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 19.5290 - -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 -# Range 0-300 - -Vm 142.541 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-Na - Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 19.7977 - -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 -# Range 0-300 - -Vm 144.947 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Mg-Ca - Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.2900 - -delta_H -207.971 kJ/mol -# deltafH -1436.51 kcal/mol - -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 -# Range 0-300 - -Vm 141.250 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol match - -Saponite-Mg-Fe - Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 27.6789 - -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 -# Range 0-300 - -Vm 140.416 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Mg-K - K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.0075 - -delta_H -196.402 kJ/mol -# deltafH -1437.74 kcal/mol - -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 -# Range 0-300 - -Vm 145.383 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C - -Saponite-Mg-Mg - Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.2523 - -delta_H -210.822 kJ/mol -# deltafH -1432.79 kcal/mol - -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 -# Range 0-300 - -Vm 140.285 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C - -Saponite-Mg-Na - Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.3459 - -delta_H -201.401 kJ/mol -# deltafH -1435.61 kcal/mol - -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 -# Range 0-300 - -Vm 142.691 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C - -Sc - Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O - log_k 167.2700 - -delta_H -1033.87 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 -# Range 0-300 - -Vm 15.038 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Scacchite - MnCl2 = Mn+2 + 2 Cl- - log_k 8.7785 - -delta_H -73.4546 kJ/mol -# deltafH -481.302 kJ/mol - -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 -# Range 0-300 - -Vm 42.27 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Schoepite - UO3:2H2O + 2 H+ = UO2+2 + 3 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol -# deltafH -1826.1 kJ/mol - -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 -# Range 0-300 - -Vm 66.08 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -Scolecite - CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O - log_k 15.8767 - -delta_H -204.93 kJ/mol -# deltafH -6048.92 kJ/mol - -analytic 5.0656e1 -3.1485e-3 1.0574e4 -2.5663e1 -5.2769e5 -# Range 0-300 - -Vm 172.29 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 83joh/flo - -Sepiolite - Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O - log_k 30.4439 - -delta_H -157.339 kJ/mol -# deltafH -2418 kcal/mol - -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 -# Range 0-350 - -Vm 285.6 -# Extrapol supcrt92 -# Ref HDN+78 - -Si - Si + O2 = SiO2 - log_k 148.9059 - -delta_H -865.565 kJ/mol -# deltafH 0 kJ/mol - -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 -# Range 0-300 - -Vm 12.056 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Siderite - FeCO3 + H+ = Fe+2 + HCO3- - log_k -0.1920 - -delta_H -32.5306 kJ/mol -# deltafH -179.173 kcal/mol - -analytic -1.5990e2 -4.9361e-2 5.4947e3 6.3032e1 8.5787e1 -# Range 0-350 - -Vm 29.378 -# Extrapol supcrt92 -# Ref HDN+78 - -Sillimanite - Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O - log_k 16.3080 - -delta_H -238.442 kJ/mol -# deltafH -615.099 kcal/mol - -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 -# Range 0-350 - -Vm 49.9 -# Extrapol supcrt92 -# Ref HDN+78 - -SiO2(am) - SiO2 = SiO2 - log_k -2.7136 - -delta_H 20.0539 kJ/mol -# deltafH -214.568 kcal/mol - -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 -# Range 0-325 - -Vm 29 -# Extrapol supcrt92 -# Ref HDN+78 - -Sm - Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 - log_k 133.1614 - -delta_H -783.944 kJ/mol -# deltafH 0 kJ/mol - -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 -# Range 0-300 - -Vm 19.98 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Smectite-high-Fe-Mg - Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O - log_k 17.4200 - -delta_H -199.841 kJ/mol -# deltafH -1351.39 kcal/mol - -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 -# Range 0-300 - -Vm 139.07 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78wol - -Smectite-low-Fe-Mg - Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O - log_k 11.0405 - -delta_H -144.774 kJ/mol -# deltafH -1352.12 kcal/mol - -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 -# Range 0-300 - -Vm 139.39 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78wol - -Smithsonite - ZnCO3 + H+ = HCO3- + Zn+2 - log_k 0.4633 - -delta_H -30.5348 kJ/mol -# deltafH -194.26 kcal/mol - -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 -# Range 0-350 - -Vm 28.275 -# Extrapol supcrt92 -# Ref HDN+78 - -Sphaerocobaltite - CoCO3 + H+ = Co+2 + HCO3- - log_k -0.2331 - -delta_H -30.7064 kJ/mol -# deltafH -171.459 kcal/mol - -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 -# Range 0-300 - -Vm 28.8 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 84sve - -Sphalerite - ZnS + H+ = HS- + Zn+2 - log_k -11.4400 - -delta_H 35.5222 kJ/mol -# deltafH -49 kcal/mol - -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 -# Range 0-350 - -Vm 23.83 -# Extrapol supcrt92 -# Ref HDN+78 - -Spinel - Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O - log_k 37.6295 - -delta_H -398.108 kJ/mol -# deltafH -546.847 kcal/mol - -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 -# Range 0-350 - -Vm 39.71 -# Extrapol supcrt92 -# Ref HDN+78 - -Spinel-Co - Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O - log_k -6.4852 - -delta_H -126.415 kJ/mol -# deltafH -891 kJ/mol - -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 -# Range 0-300 - -Vm 39.41 # gfw/density -# Extrapol Cp integration -# Ref WEP+82 - -Spodumene - LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 - log_k 6.9972 - -delta_H -89.1817 kJ/mol -# deltafH -3054.75 kJ/mol - -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 -# Range 0-300 - -Vm 58.37 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Stilbite - Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O - log_k 1.0545 - -delta_H -83.0019 kJ/mol -# deltafH -11005.7 kJ/mol - -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 -# Range 0-300 - -Vm 333.50 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 90how/joh - -Strengite - FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O - log_k -11.3429 - -delta_H -37.107 kJ/mol -# deltafH -1876.23 kJ/mol - -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 -# Range 0-300 - -Vm 65.10 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Sylvite - KCl = Cl- + K+ - log_k 0.8459 - -delta_H 17.4347 kJ/mol -# deltafH -104.37 kcal/mol - -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 -# Range 0-350 - -Vm 37.524 -# Extrapol supcrt92 -# Ref HDN+78 - -Talc - Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 - log_k 21.1383 - -delta_H -148.737 kJ/mol -# deltafH -1410.92 kcal/mol - -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 -# Range 0-350 - -Vm 136.25 -# Extrapol supcrt92 -# Ref HDN+78, Wilson+06 match - -Tarapacaite - K2CrO4 = CrO4-2 + 2 K+ - log_k -0.4037 - -delta_H 17.8238 kJ/mol -# deltafH -335.4 kcal/mol - -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 -# Range 0-200 - -Vm 70.87 # Webmineral.com -# Extrapol Constant H approx -# Ref 76del/hal - -Tenorite - CuO + 2 H+ = Cu+2 + H2O - log_k 7.6560 - -delta_H -64.5047 kJ/mol -# deltafH -37.2 kcal/mol - -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 -# Range 0-350 - -Vm 12.22 -# Extrapol supcrt92 -# Ref HDN+78 - -Tephroite - Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 - log_k 23.0781 - -delta_H -160.1 kJ/mol -# deltafH -1730.47 kJ/mol - -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 -# Range 0-300 - -Vm 47.52 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Th - Th + 4 H+ + O2 = Th+4 + 2 H2O - log_k 209.6028 - -delta_H -1328.56 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 -# Range 0-300 - -Vm 19.83 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Th(NO3)4:5H2O - Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O - log_k 1.7789 - -delta_H -18.1066 kJ/mol -# deltafH -3007.35 kJ/mol - -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 -# Range 0-200 - -Vm 203.62 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Th(SO4)2 - Th(SO4)2 = Th+4 + 2 SO4-2 - log_k -20.3006 - -delta_H -46.1064 kJ/mol -# deltafH -2542.12 kJ/mol - -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 -# Range 0-200 - -Vm 100.39 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Th2S3 - Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- - log_k 95.2290 - -delta_H -783.243 kJ/mol -# deltafH -1082.89 kJ/mol - -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 -# Range 0-300 - -Vm 71.19 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Th7S12 - Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- - log_k 204.0740 - -delta_H -1999.4 kJ/mol -# deltafH -4136.58 kJ/mol - -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 -# Range 0-200 - -Vm 248.02 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -ThCl4 - ThCl4 = Th+4 + 4 Cl- - log_k 23.8491 - -delta_H -251.094 kJ/mol -# deltafH -283.519 kcal/mol - -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 -# Range 0-200 - -Vm 81.45 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 80lan/her - -ThS2 - ThS2 + 2 H+ = Th+4 + 2 HS- - log_k 10.7872 - -delta_H -175.369 kJ/mol -# deltafH -625.867 kJ/mol - -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 -# Range 0-200 - -Vm 40.57 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Thenardite - Na2SO4 = SO4-2 + 2 Na+ - log_k -0.3091 - -delta_H -2.33394 kJ/mol -# deltafH -1387.87 kJ/mol - -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 -# Range 0-300 - -Vm 53.33 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Thermonatrite - Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ - log_k 10.9623 - -delta_H -27.5869 kJ/mol -# deltafH -1428.78 kJ/mol - -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 -# Range 0-300 - -Vm 54.92 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Thorianite - ThO2 + 4 H+ = Th+4 + 2 H2O - log_k 1.8624 - -delta_H -114.296 kJ/mol -# deltafH -1226.4 kJ/mol - -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 -# Range 0-300 - -Vm 26.373 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Ti - Ti + 2 H2O + O2 = Ti(OH)4 - log_k 149.2978 -# deltafH 0 kJ/mol - -Vm 10.631 # thermo.com.V8.R6+.tdat -# Ref CWM89 - -Ti2O3 - Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 - log_k 42.9866 -# deltafH -1520.78 kJ/mol - -Vm 32.02 # gfw/density -# Ref WEP+82 - -Ti3O5 - Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 - log_k 34.6557 -# deltafH -2459.24 kJ/mol - -Vm 48.93 # gfw/density -# Ref WEP+82 - -TiB2 - TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 - log_k 312.4194 -# deltafH -323.883 kJ/mol - -Vm 15.37 # gfw/density -# Ref WEP+82 - -TiC - TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 - log_k 181.8139 -# deltafH -184.346 kJ/mol - -Vm 12.15 # gfw/density -# Ref WEP+82 - -TiCl2 - TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ - log_k 70.9386 -# deltafH -514.012 kJ/mol - -Vm 37.95 # gfw/density -# Ref WEP+82 - -TiCl3 - TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ - log_k 39.3099 -# deltafH -720.775 kJ/mol - -Vm 58.42 # gfw/density -# Ref WEP+82 - -TiN - TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 - log_k 35.2344 -# deltafH -338.304 kJ/mol - -Vm 11.46 # gfw/density -# Ref WEP+82 - -Titanite - CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 - log_k 719.5839 -# deltafH 0 kcal/mol - -Vm 55.65 -# Ref RHF79 - -Tobermorite-11A - Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O - log_k 65.6121 - -delta_H -286.861 kJ/mol -# deltafH -2556.42 kcal/mol - -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 -# Range 0-300 - -Vm 286.81 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Tremolite - Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 - log_k 61.2367 - -delta_H -406.404 kJ/mol -# deltafH -2944.04 kcal/mol - -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 -# Range 0-350 - -Vm 272.92 -# Extrapol supcrt92 -# Ref HDN+78 - -Trevorite - NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O - log_k 9.7876 - -delta_H -215.338 kJ/mol -# deltafH -1081.15 kJ/mol - -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 -# Range 0-200 - -Vm 44.89 # Webmineral.com -# Extrapol Constant H approx -# Ref RHF79 - -Tridymite - SiO2 = SiO2 - log_k -3.8278 - -delta_H 31.3664 kJ/mol -# deltafH -909.065 kJ/mol - -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 -# Range 0-200 - -Vm 26.12 # Webmineral.com -# Extrapol Constant H approx -# Ref WEP+82 - -Troilite - FeS + H+ = Fe+2 + HS- - log_k -3.8184 - -delta_H -7.3296 kJ/mol -# deltafH -101.036 kJ/mol - -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 -# Range 0-300 - -Vm 19.07 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -U - U + 2 H+ + 1.5 O2 = H2O + UO2+2 - log_k 212.7800 - -delta_H -1286.64 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 -# Range 0-300 - -Vm 12.49 # Webelements.com -# Extrapol Cp integration -# Ref CWM89 - -U2O2Cl5 - U2O2Cl5 = U+4 + UO2+ + 5 Cl- - log_k 19.2752 - -delta_H -254.325 kJ/mol -# deltafH -2197.4 kJ/mol - -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 -# Range 0-300 - -Vm 142.48 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -U3S5 - U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- - log_k -0.3680 - -delta_H -218.942 kJ/mol -# deltafH -1431 kJ/mol - -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 -# Range 0-200 - -Vm 106.12 # gfw/density -# Extrapol Constant H approx -# Ref 92gre/fug - -UC - UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 - log_k 194.8241 - -delta_H -1202.82 kJ/mol -# deltafH -97.9 kJ/mol - -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 -# Range 0-300 - -Vm 18.34 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UCl3 - UCl3 = U+3 + 3 Cl- - log_k 13.0062 - -delta_H -126.639 kJ/mol -# deltafH -863.7 kJ/mol - -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 -# Range 0-300 - -Vm 62.62 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UCl4 - UCl4 = U+4 + 4 Cl- - log_k 21.9769 - -delta_H -240.719 kJ/mol -# deltafH -1018.8 kJ/mol - -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 -# Range 0-300 - -Vm 78.00 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UCl6 - UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- - log_k 57.5888 - -delta_H -383.301 kJ/mol -# deltafH -1066.5 kJ/mol - -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 -# Range 0-300 - -Vm 125.21 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UH3(beta) - UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O - log_k 199.7683 - -delta_H -1201.43 kJ/mol -# deltafH -126.98 kJ/mol - -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 -# Range 0-200 - -Vm 22.01 # gfw/density -# Extrapol Constant H approx -# Ref 92gre/fug - -UN - UN + 3 H+ = NH3 + U+3 - log_k 41.7130 - -delta_H -280.437 kJ/mol -# deltafH -290 kJ/mol - -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 -# Range 0-300 - -Vm 45.85 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2 NO3- - log_k 11.9598 - -delta_H -81.6219 kJ/mol -# deltafH -1351 kJ/mol - -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 -# Range 0-200 - -Vm 140.23 # gfw/density -# Extrapol Constant H approx -# Ref 92gre/fug - -UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O - log_k 2.3189 - -delta_H 19.8482 kJ/mol -# deltafH -3167.5 kJ/mol - -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 -# Range 0-300 - -Vm 178.88 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -UO2(OH)2(beta) - UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O - log_k 4.9457 - -delta_H -56.8767 kJ/mol -# deltafH -1533.8 kJ/mol - -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 -# Range 0-300 - -Vm 51.31 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -UO2SO4 - UO2SO4 = SO4-2 + UO2+2 - log_k 1.9681 - -delta_H -83.4616 kJ/mol -# deltafH -1845.14 kJ/mol - -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 -# Range 0-300 - -Vm 111.61 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UO2SO4:3H2O - UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O - log_k -1.4028 - -delta_H -34.6176 kJ/mol -# deltafH -2751.5 kJ/mol - -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 -# Range 0-200 - -Vm 108.34 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 92gre/fug - -UO3(beta) - UO3 + 2 H+ = H2O + UO2+2 - log_k 8.3095 - -delta_H -84.5383 kJ/mol -# deltafH -1220.3 kJ/mol - -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 -# Range 0-300 - -Vm 34.46 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 92gre/fug - -Uraninite - UO2 + 4 H+ = U+4 + 2 H2O - log_k -4.8372 - -delta_H -77.8767 kJ/mol -# deltafH -1085 kJ/mol - -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 -# Range 0-325 - -Vm 24.638 -# Extrapol Cp integration -# Ref CWM89, SSB97 match - -Vaesite - NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- - log_k -26.7622 - -delta_H 110.443 kJ/mol -# deltafH -32.067 kcal/mol - -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 -# Range 0-200 - -Vm 27.697 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 78vau/cra - -Wairakite - CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O - log_k 18.0762 - -delta_H -237.781 kJ/mol -# deltafH -1579.33 kcal/mol - -analytic -1.7914e1 3.2944e-3 2.2782e4 -9.0981 -1.6934e6 -# Range 0-350 - -Vm 186.87 -# Extrapol supcrt92 -# Ref HDN+78 - -Wollastonite - CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 - log_k 13.7605 - -delta_H -76.5756 kJ/mol -# deltafH -389.59 kcal/mol - -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 -# Range 0-350 - -Vm 39.93 -# Extrapol supcrt92 -# Ref HDN+78 - -Wurtzite - ZnS + H+ = HS- + Zn+2 - log_k -9.1406 - -delta_H 22.3426 kJ/mol -# deltafH -45.85 kcal/mol - -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 -# Range 0-350 - -Vm 23.846 -# Extrapol supcrt92 -# Ref HDN+78 - -Wustite - Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O - log_k 12.4113 - -delta_H -102.417 kJ/mol -# deltafH -266.265 kJ/mol - -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 -# Range 0-300 - -Vm 12.04 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Xonotlite - Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O - log_k 91.8267 - -delta_H -495.457 kJ/mol -# deltafH -2397.25 kcal/mol - -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 -# Range 0-200 - -Vm 264.81 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -Zincite - ZnO + 2 H+ = H2O + Zn+2 - log_k 11.2087 - -delta_H -88.7638 kJ/mol -# deltafH -350.46 kJ/mol - -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 -# Range 0-350 - -Vm 14.338 -# Extrapol supcrt92, Cp integration -# Ref SSW+97, CWM89 match - -Zn - Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 - log_k 68.8035 - -delta_H -433.157 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 -# Range 0-300 - -Vm 9.162 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O - log_k 3.4102 - -delta_H 24.7577 kJ/mol -# deltafH -2306.8 kJ/mol - -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 -# Range 0-200 - -Vm 144.06 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zn(OH)2(beta) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.9341 - -delta_H -83.2111 kJ/mol -# deltafH -641.851 kJ/mol - -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 -# Range 0-200 - -Vm 32.60 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zn(OH)2(epsilon) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.6625 - -delta_H -81.7811 kJ/mol -# deltafH -643.281 kJ/mol - -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 -# Range 0-200 - -Vm 32.60 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zn2SiO4 - Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 - log_k 13.8695 - -delta_H -119.399 kJ/mol -# deltafH -1636.75 kJ/mol - -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 -# Range 0-200 - -Vm 55.03 # Webmineral.com -# Extrapol Constant H approx -# Ref WEP+82 - -ZnCl2 - ZnCl2 = Zn+2 + 2 Cl- - log_k 7.0880 - -delta_H -72.4548 kJ/mol -# deltafH -415.09 kJ/mol - -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 -# Range 0-200 - -Vm 46.84 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -ZnCr2O4 - ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O - log_k 7.9161 - -delta_H -221.953 kJ/mol -# deltafH -370.88 kcal/mol - -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 -# Range 0-200 - -Vm 44.03 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -ZnSO4 - ZnSO4 = SO4-2 + Zn+2 - log_k 3.5452 - -delta_H -80.132 kJ/mol -# deltafH -982.855 kJ/mol - -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 -# Range 0-200 - -Vm 45.61 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -ZnSO4:6H2O - ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O - log_k -1.6846 - -delta_H -0.412008 kJ/mol -# deltafH -2777.61 kJ/mol - -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 -# Range 0-200 - -Vm 130.08 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zoisite - Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O - log_k 43.3017 - -delta_H -458.131 kJ/mol -# deltafH -1643.69 kcal/mol - -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 -# Range 0-350 - -Vm 135.9 -# Extrapol supcrt92 -# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C - -#---------- -# 15 gases -#---------- - -C2H4(g) - C2H4 = C2H4 - log_k -2.323631 - -delta_H -3.930 kcal/mol - -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 -# Range 0-350 - -T_c 283 # K - -P_c 50.53 - -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref Sho93 - -C2H6(g) - C2H6 = C2H6 - log_k -2.93276 - -delta_H -4.509 kcal/mol - -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 -# Range 0-350 - -T_c 305 # K - -P_c 48.16 - -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref HOK+98 - -C3H8(g) - C3H8 = C3H8 - log_k -2.876 - -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best -# Range 0-350 - -T_c 369.522 # K - -P_c 42.4924 - -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref HOK+98 - -CH4(g) - CH4 = CH4 - log_k -2.8502 - -delta_H -13.0959 kJ/mol -# deltafH -17.88 kcal/mol - -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 -# Range 0-350 - -T_c 190.6 # K - -P_c 45.40 - -Omega 0.008 # phreeqc.dat -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -CO(g) - CO = CO - log_k -3.0068 - -delta_H -10.4349 kJ/mol -# deltafH -26.416 kcal/mol - -analytic -8.0849 9.2114e-3 0 0 2.0813e5 -# Range 0-350 - -T_c 133 # K - -P_c 34.54 - -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref Sho93 - -CO2(g) - CO2 + H2O = H+ + HCO3- - log_k -7.8136 - -delta_H -10.5855 kJ/mol -# deltafH -94.051 kcal/mol - -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 -# Range 0-350 - -T_c 304.25 # K - -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase - -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -H2(g) - H2 = H2 - log_k -3.1050 - -delta_H -4.184 kJ/mol -# deltafH 0 kcal/mol - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -# Range 0-350 - -T_c 33.2 # K - -P_c 12.80 - -Omega 0.225 # phreeqc.dat -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -H2O(g) - H2O = H2O - log_k 1.5854 - -delta_H -43.4383 kJ/mol -# deltafH -57.935 kcal/mol - -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 -# Range 0-350 - -T_c 647.3 # K - -P_c 218.31 - -Omega 0.344 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref Joh90 - -H2S(g) - H2S = H+ + HS- - log_k -7.9759 - -delta_H 4.5229 kJ/mol -# deltafH -4.931 kcal/mol - -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 -# Range 0-350 - -T_c 373.2 # K - -P_c 88.20 - -Omega 0.1 -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -N2(g) - N2 = N2 - log_k -3.1864 - -delta_H -10.4391 kJ/mol -# deltafH 0 kcal/mol - -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat -# Range 0-350 - -T_c 126.2 # K - -P_c 33.50 - -Omega 0.039 -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -NH3(g) - NH3 = NH3 - log_k 1.7966 - -delta_H -35.2251 kJ/mol -# deltafH -11.021 kcal/mol - -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 -# Range 0-350 - -T_c 405.6 # K - -P_c 111.3 - -Omega 0.25 -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -NO(g) - NO + 0.5 H2O + 0.25 O2 = H+ + NO2- - log_k 0.7554 - -delta_H -48.8884 kJ/mol -# deltafH 90.241 kJ/mol - -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 -# Range 0-300 - -T_c 180 # K - -P_c 64.64 - -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92, Cp integration -# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag - -NO2(g) - NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- - log_k 8.3673 - -delta_H -94.0124 kJ/mol -# deltafH 33.154 kJ/mol - -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 -# Range 0-300 - -T_c 431 # K - -P_c 99.67 - -Omega 0 # Not found -# Extrapol Cp integration -# Ref WEP+82 - -O2(g) - O2 = O2 - log_k -2.8983 - -delta_H -12.1336 kJ/mol -# deltafH 0 kcal/mol - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 -# Range 0-300 - -T_c 154.6 # K phreeqc.dat - -P_c 49.80 # phreeqc.dat - -Omega 0.021 # phreeqc.dat -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -SO2(g) - SO2 = SO2 - log_k 0.1700 - -delta_H 0 -# deltafH 0 kcal/mol - -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 -# Range 0-300 - -T_c 430 # K - -P_c 77.67 - -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 +# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu +# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) +# Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, +# and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. + # http://dx.doi.org/10.1016/j.gca.2017.06.023 +# +# Downloaded April 26, 2018 +# +# Paraphrase from abstract: +# This database is a compilation and careful validation of a +# comprehensive PHREEQC database, which combines the advantages +# of the default databases phreeqc.dat (carefully vetted data, molar volumes) +# and llnl.dat (large diversity of species), and should be of broad use to +# anyone seeking to model aqueous geochemistry at pressures that +# differ from 1 bar. +# +# Extrapolation algorithms: +# 64cri/cob: ? (12 aq species, all also with supcrt92) +# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases) +# Constant H approx = Constant enthalpy approximation (76 solids) +# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species) +# Marion+12 (NH4Cl, NH4HCO3) +# supcrt92 = SUPCRT92 (329 aq, solids, gases) +# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# +# References: +# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat) +# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g)) +# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes) +# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite) +# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental) +# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume) +# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids) +# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine) +# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515) +# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) +# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) +# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) +# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) +# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) +# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes) +# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume) +# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume) +# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3) +# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite) +# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4) +# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S]) +# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids) +# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515) +# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid) +# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes) +# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g)) +# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes) +# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite) +# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes) +# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes) +# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O) +# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes) +# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite) +# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes) +# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S) +# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4) +# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae†MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite) +# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases) +# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes) +# WebMineral: http://www.webmineral.com (38 solid molar volumes) +# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite) +# +# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite) +# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite) +# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+) +# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na) +# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite) +# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids) +# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids) +# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite) +# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime: Amer. Mineral., 67, 736-748. (Analcime) +# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite: Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite) +# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite) +# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite) +# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice) +# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite) +# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4) +# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq)) +# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4) +# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3) +# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids) +# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids) +# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids) +# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl) +# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids) +# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite) +# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids) +# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays) +# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase) + +# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used. + +# Example entry block: + +# Formation reaction from basis species +# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation +# log_k # at 25C, 1 bar, used if no -delta_H or -analytic +# -delta_H # molar enthalpy of reaction, used if no -analytic +# # deltafH # molar enthalpy of formation from reference compounds +# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2 +# # Range Tmin-Tmax # of validity of -analytic +# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations +# # Extrapol # extrapolation algorithm +# # Ref # references + +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.01 25 60 100 + 150 200 250 300 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B -36.44179 +C(-4) CH4 0 CH4 -33.31051 +C(-3) C2H6 0 C2H6 -30.54674 +C(-2) C2H4 0 C2H4 -28.08539 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C -23.87691 +C(+4) HCO3- 1 HCO3 -22.05727 +Ca Ca+2 0 Ca 40.078 +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl -17.43358 +Cl(1) ClO- 0 Cl -16.11094 +Cl(3) ClO2- 0 Cl -14.87484 +Cl(5) ClO3- 0 Cl -13.71476 +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +E e- 0 0 0 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Gd Gd+3 0 Gd 157.25 +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +P HPO4-2 2 P 30.9738 +P(5) HPO4-2 2 P +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sc Sc+3 0 Sc 44.9559 +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +Zn Zn+2 0 Zn 65.39 + +SOLUTION_SPECIES + +#------------------ +# 31 basis species +#------------------ + +Al+3 = Al+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -128.681 kcal/mol + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 + +B(OH)3 = B(OH)3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -256.82 kcal/mol + -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 + +Ca+2 = Ca+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -129.8 kcal/mol + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 + +Cl- = Cl- + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -39.933 kcal/mol + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 + +Co+2 = Co+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -13.9 kcal/mol + -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 + +CrO4-2 = CrO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -210.6 kcal/mol + -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 + +Cu+2 = Cu+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH 15.7 kcal/mol + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 + +e- = e- + +Eu+3 = Eu+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -144.7 kcal/mol + -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 + +Fe+2 = Fe+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -22.05 kcal/mol + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 + +Gd+3 = Gd+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.2 kcal/mol + -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 + +H+ = H+ + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -0 kJ/mol + +HCO3- = HCO3- + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.898 kcal/mol + -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 + +HPO4-2 = HPO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -308.815 kcal/mol + -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 + +K+ = K+ + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -60.27 kcal/mol + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 + +Li+ = Li+ + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -66.552 kcal/mol + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 + +Mg+2 = Mg+2 + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -111.367 kcal/mol + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 + +Mn+2 = Mn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -52.724 kcal/mol + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 + +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -238.5 kcal/mol + -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 + +NH3 = NH3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -19.44 kcal/mol + -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 + +Na+ = Na+ + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -57.433 kcal/mol + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 + +Ni+2 = Ni+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -12.9 kcal/mol + -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 + +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -68.317 kcal/mol + +SO4-2 = SO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -217.4 kcal/mol + -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 + +Sc+3 = Sc+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -146.8 kcal/mol + -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 + +SiO2 = SiO2 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -209.775 kcal/mol + -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 + +Sm+3 = Sm+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -165.2 kcal/mol + -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 + +Th+4 = Th+4 + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -183.8 kcal/mol + -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 + +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 + log_k 0 +# deltafH -0 kcal/mol + -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 + +UO2+2 = UO2+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -1019 kJ/mol + -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 + +Zn+2 = Zn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -36.66 kcal/mol + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 + +#------------------- +# 40 Redox couples +#------------------- + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol +# deltafH -2.9 kcal/mol + -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 +# Range 0-350 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol +# deltafH -3.85 kcal/mol + -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 +# Range 0-350 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 +# Extrapol supcrt92 +# Ref SH88 + +.5 O2 + 2 HS- = S2-2 + H2O + -llnl_gamma 4.0 + log_k 33.2673 +# deltafH -0 kcal/mol + -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 + -mass_balance S(-2)2 +# Range 0-350 + -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 +# deltafH -0 kcal/mol + -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 +# Range 0-350 + -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 +# Extrapol supcrt92 +# Ref SH88 + +H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol +# deltafH -21.01 kcal/mol + -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 +# Range 0-350 + -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3.0 + log_k -228.6072 +# deltafH -0 kcal/mol + #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 + -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 +# Range 0-350 + -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol +# deltafH 24.65 kcal/mol + #analytic -0.30329e2 0.71187e-1 -0.73140e5 + -analytic 6e-2 3.60e-2 -7.17e4 +# Range 0-350 + -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol +# deltafH -28.91 kcal/mol + -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 +# Range 0-350 + -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 +# Extrapol supcrt92 +# Ref SM93 + +Cl- + 0.5 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol +# deltafH -25.6 kcal/mol + -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 +# Range 0-350 + -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +O2 + Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol +# deltafH -15.9 kcal/mol + -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 +# Range 0-350 + -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol +# deltafH -24.85 kcal/mol + -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 +# Range 0-350 + -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol +# deltafH -30.91 kcal/mol + -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 +# Range 0-350 + -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol +# deltafH 22 kcal/mol + -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 +# Range 0-350 + -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol +# deltafH -34.3 kcal/mol + -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 +# Range 0-350 + -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C + +5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9.0 + log_k 8.3842 + -delta_H -81.0336 kJ/mol +# deltafH -57 kcal/mol + -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 +# Range 0-350 + -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C + +Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol +# deltafH 17.132 kcal/mol + -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 +# Range 0-350 + -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol +# deltafH -126.1 kcal/mol + -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 +# Range 0-350 + -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9.0 + log_k 8.4899 + -delta_H -97.209 kJ/mol +# deltafH -11.85 kcal/mol + -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 +# Range 0-350 + -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H2O = H2 + 0.5 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol +# deltafH -1 kcal/mol + -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 +# Range 0-350 + -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol +# deltafH -185.38 kcal/mol + -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 +# Range 0-350 + -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol +# deltafH -34.895 kcal/mol + -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 +# Range 0-350 + -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76mac match + +2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol +# deltafH -156 kcal/mol + -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 +# Range 0-350 + -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3.0 + log_k 116.4609 + -delta_H -687.08 kJ/mol +# deltafH -2.495 kcal/mol + -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 +# Range 0-350 + -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 +# Extrapol supcrt92 +# Ref SHS89 + +1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol +# deltafH -25 kcal/mol + -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 +# Range 0-350 + -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3.0 + log_k 62.1001 + -delta_H -387.045 kJ/mol +# deltafH -49.429 kcal/mol + -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 +# Range 0-350 + -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5.0 + log_k -25.2076 +# deltafH -0 kcal/mol + -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 +# Range 0-350 + -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O + -llnl_gamma 4.0 + log_k 41.8289 +# deltafH -0 kcal/mol + -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 +# Range 0-350 + -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4.0 + log_k 70.7489 +# deltafH -0 kcal/mol + -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 +# Range 0-350 + -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 +# Extrapol supcrt92 +# Ref SH88 + +O2 + H+ + 3 HS- = S3-2 + 2 H2O + -llnl_gamma 4.0 + log_k 79.3915 +# deltafH -0 kcal/mol + -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 + -mass_balance S(-2)3 +# Range 0-350 + -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 +# Extrapol supcrt92 +# Ref SH88 + +3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O + -llnl_gamma 4.0 + log_k -6.2316 +# deltafH -0 kcal/mol + -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 +# Range 0-350 + -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 +# Extrapol supcrt92 +# Ref SSW+97 + +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O + -llnl_gamma 4.0 + log_k 125.2958 +# deltafH -0 kcal/mol + -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 + -mass_balance S(-2)4 +# Range 0-350 + -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 +# Extrapol supcrt92 +# Ref SH88 + +4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O + -llnl_gamma 4.0 + log_k -38.3859 +# deltafH -0 kcal/mol + -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 +# Range 0-350 + -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 +# Extrapol supcrt92 +# Ref SSW+97 + +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O + -llnl_gamma 4.0 + log_k 170.9802 +# deltafH -0 kcal/mol + -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 + -mass_balance S(-2)5 +# Range 0-350 + -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 +# Extrapol supcrt92 +# Ref SH88 + +5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O + -llnl_gamma 4.0 + log_k -99.4206 +# deltafH -0 kcal/mol + -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 +# Range 0-350 + -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 +# Extrapol supcrt92 +# Ref SSW+97 + +H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O + -llnl_gamma 3.5 + log_k 3.0070 +# deltafH -0 kcal/mol + -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 +# Range 0-350 + -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol +# deltafH -151.9 kcal/mol + -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 +# Range 0-350 + -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol +# deltafH -120.5 kcal/mol + -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 +# Range 0-350 + -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol +# deltafH -489.1 kJ/mol + -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 +# Range 0-350 + -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol +# deltafH -591.2 kJ/mol + -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 +# Range 0-350 + -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol +# deltafH -1025.13 kJ/mol + -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 +# Range 0-350 + -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +#--------------------------- +# 156 other aqueous species +#--------------------------- + +2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol +# deltafH -372.08 kcal/mol + -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 +# Range 0-350 + -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 +# Extrapol supcrt92 +# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C + +2 H2O + Al+3 = AlO2- + 4 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol +# deltafH -222.079 kcal/mol + -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 +# Range 0-350 + -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +H2O + Al+3 = AlOH+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol +# deltafH -185.096 kcal/mol + -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 +# Range 0-350 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol +# deltafH -184.6 kcal/mol + -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 +# Range 0-350 + -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 +# Extrapol supcrt92 +# Ref SH88 + +HCO3- + H+ = CO2 + H2O + -CO2_llnl_gamma + log_k 6.3447 + -delta_H -9.7027 kJ/mol +# deltafH -98.9 kcal/mol + -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 +# Range 0-350 + -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol +# deltafH -161.385 kcal/mol + -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 +# Range 0-350 + -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -56.0505 + -delta_H 344.151 kJ/mol +# deltafH 36 kcal/mol + -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 +# Range 0-350 + -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HCO3- + H+ = HCOOH + 0.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -39.0524 + -analytic -16.6 0.041 -10000 0 0 -1.205e-5 +# Range 0-350 + -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 +# Extrapol supcrt92 +# Ref Sho95 + +HCOOH = HCOO- + H+ + -llnl_gamma 3.5 # EQ3/6 data0.sup + log_k -3.752994 + -analytic -6.456 0.01694 0 0 0 -2.71e-5 +# Range 0-350 + -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 +# Extrapol supcrt92 +# Ref Sho95 + +2 HCO3- + 2 H+ = CH3COOH + 2 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -141.99219 + -analytic -6.037 0.0104 -42362 0 0 3.604e-5 +# Range 0-350 + -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 +# Extrapol supcrt92 +# Ref Sho95 + +CH3COOH = CH3COO- + H+ + -llnl_gamma 4.5 + log_k -4.7572 +# deltafH -0 kcal/mol + -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 +# Range 0-350 + -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 +# Extrapol supcrt92 +# Ref Sho95 + +2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k 6.631821 + -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 +# Range 0-350 + -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 +# Extrapol supcrt92 +# Ref SM93 + +3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 + -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat + log_k -363.088 + -analytic -8.04e2 1.877 0 0 0 -1.33e-3 +# Range 0-350 + -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 +# Extrapol supcrt92 +# Ref SH90 + +H+ + HCO3- + H2O = CH3OH + 1.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -117.9046 + -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 +# Range 0-350 + -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 +# Extrapol supcrt92 +# Ref SH90 + +H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -224.1415 + -analytic -423.8 0.989 -10003 0 0 -6.93e-4 +# Range 0-350 + -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CH2O + O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -86.57248 + -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 +# Range 0-350 + -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 +# Extrapol supcrt92 +# Ref SS93 + +2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol +# deltafH -362.65 kcal/mol + -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 +# Range 0-350 + -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Ca+2 + CH3COOH = CaCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol +# deltafH -245.62 kcal/mol + -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 +# Range 0-350 + -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol +# deltafH -287.39 kcal/mol + -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 +# Range 0-350 + -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol +# deltafH -169.25 kcal/mol + -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 +# Range 0-350 + -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 +# Extrapol supcrt92 +# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C + +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol +# deltafH -211.06 kcal/mol + -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 +# Range 0-350 + -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3.0 + log_k 2.1111 + -delta_H 5.4392 kJ/mol +# deltafH -345.9 kcal/mol + -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 +# Range 0-350 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol +# deltafH -251.46 kcal/mol + -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 +# Range 0-350 + -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol +# deltafH -373.73 kcal/mol + -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 +# Range 0-350 + -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + CH3COOH = CoCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol +# deltafH -132.08 kcal/mol + -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 +# Range 0-350 + -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + Cl- = CoCl+ + -llnl_gamma 4.0 + log_k 0.1547 + -delta_H 1.71962 kJ/mol +# deltafH -53.422 kcal/mol + -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 +# Range 0-350 + -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 74nau/ryz match + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4.0 + log_k 14.5192 + -delta_H -13.8783 kJ/mol +# deltafH -356.2 kcal/mol + -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 +# Range 0-350 + -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol +# deltafH -222.69 kcal/mol + -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 +# Range 0-350 + -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol +# deltafH -219.74 kcal/mol + -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 +# Range 0-350 + -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol +# deltafH -345.32 kcal/mol + -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 +# Range 0-350 + -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 +# Extrapol supcrt92 +# Ref SK93 + +Cu+ + CH3COOH = CuCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol +# deltafH -99.97 kcal/mol + -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 +# Range 0-350 + -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Cu+2 + CH3COOH = CuCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol +# deltafH -103.12 kcal/mol + -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 +# Range 0-350 + -Vm 4.9722 4.362 4.029 -2.9592 0.56810 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol +# deltafH -383.67 kcal/mol + -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 +# Range 0-350 + -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol +# deltafH -504.32 kcal/mol + -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 +# Range 0-350 + -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Eu+3 + CH3COOH = EuCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol +# deltafH -264.28 kcal/mol + -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 +# Range 0-350 + -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol +# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 + -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 +# Range 0-350 + -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4.0 + log_k 0.3819 + -delta_H 8.50607 kJ/mol +# deltafH -164 kcal/mol + -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 +# Range 0-350 + -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol +# deltafH -181.3 kcal/mol + -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 +# Range 0-350 + -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol +# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 + -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 +# Range 0-350 + -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol +# deltafH -261.8 kcal/mol + -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 +# Range 0-350 + -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4.0 + log_k 2.0253 + -delta_H -3.76978 kJ/mol +# deltafH -246.8 kcal/mol + -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 +# Range 0-350 + -Vm 13.946 26.2721 -4.579 -3.865 0.9527 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol +# deltafH -306.8 kcal/mol + -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 +# Range 0-350 + -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4.0 + log_k 2.8470 + -delta_H -19.9493 kJ/mol +# deltafH -290.6 kcal/mol + -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 +# Range 0-350 + -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol +# deltafH -457.6 kcal/mol + -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 +# Range 0-350 + -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol +# deltafH -307.5 kcal/mol + -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 +# Range 0-350 + -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol +# deltafH -201.8 kcal/mol + -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 +# Range 0-350 + -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol +# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 + -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 +# Range 0-350 + -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol +# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 + -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 +# Range 0-350 + -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol +# deltafH -228.2 kcal/mol + -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 +# Range 0-350 + -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol +# deltafH -194.373 kcal/mol + -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 +# Range 0-350 + -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 62.3416 kJ/mol +# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 + -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 +# Range 0-350 + -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 +# Extrapol supcrt92 +# Ref HSS95 + +2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol +# deltafH -259.1 kcal/mol + -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 +# Range 0-350 + -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + CH3COOH = FeCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol +# deltafH -139.06 kcal/mol + -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 +# Range 0-350 + -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol +# deltafH -61.26 kcal/mol + -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 +# Range 0-350 + -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 +# Extrapol supcrt92 +# Ref SSH97 + +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol +# deltafH -180.018 kJ/mol + -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 +# Range 0-350 + -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 +# Extrapol supcrt92, 64cri/cob +# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C + +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol +# deltafH -100.37 kcal/mol + -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 +# Range 0-350 + -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 +# Extrapol supcrt92 +# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4.0 + log_k -9.5 + -analytic 1.706e-1 0 -2.883e3 +# Range 0-350 + -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 +# Extrapol supcrt92 +# Ref SSW+97, Marion+03,08 match + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 +# deltafH -0 kcal/mol + -analytic 5.300 0 -2.272e3 +# Range 0-350 + -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 +# Extrapol supcrt92 +# Ref SSW+97, Marion+08 match + +2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol +# deltafH -401.74 kcal/mol + -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 +# Range 0-350 + -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol +# deltafH -521.58 kcal/mol + -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 +# Range 0-350 + -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Gd+3 + CH3COOH = GdCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol +# deltafH -283.1 kcal/mol + -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 +# Range 0-350 + -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol +# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 + -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 +# Range 0-350 + -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 +# Extrapol supcrt92 +# Ref HSS95 + +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol +# deltafH -200.6 kcal/mol + -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 +# Range 0-350 + -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol +# deltafH -239 kcal/mol + -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 +# Range 0-350 + -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol +# deltafH -280.2 kcal/mol + -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 +# Range 0-350 + -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol +# deltafH -324.3 kcal/mol + -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 +# Range 0-350 + -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol +# deltafH -476.6 kcal/mol + -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 +# Range 0-350 + -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol +# deltafH -326.7 kcal/mol + -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 +# Range 0-350 + -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol +# deltafH -219.8 kcal/mol + -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 +# Range 0-350 + -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol +# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 + -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 +# Range 0-350 + -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol +# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 + -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 +# Range 0-350 + -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol +# deltafH -247.2 kcal/mol + -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 +# Range 0-350 + -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol +# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 + -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 +# Range 0-350 + -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol +# deltafH -376.8 kcal/mol + -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 + #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 +# Range 0-350 + -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 +# Extrapol supcrt92 +# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4.0 + log_k 12.0709 + -delta_H 19.7192 kJ/mol +# deltafH -544.6 kcal/mol + -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 +# Range 0-350 + -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H -4.20492 kJ/mol +# deltafH -309.82 kcal/mol + -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 +# Range 0-350 + -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 +# Extrapol supcrt92 +# Ref SH88 + +HS- + H+ = H2S + -llnl_gamma 3.0 + log_k 6.9877 + -delta_H -21.5518 kJ/mol +# deltafH -9.001 kcal/mol + -analytic 3.9283e1 2.8727e-2 1.3477e3 -1.8331e1 2.1018e1 +# Range 0-350 + -Vm 7.81 2.96 -0.46 # phreeqc.dat +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4.0 + log_k 14.4165 + -delta_H 21.8112 kJ/mol +# deltafH -544.1 kcal/mol + -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 +# Range 0-350 + -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3.0 + log_k 9.3751 + -delta_H 3.74468 kJ/mol +# deltafH -307.92 kcal/mol + -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 +# Range 0-350 + -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 +# Extrapol supcrt92 +# Ref SHS89 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3.0 + log_k 15.9263 + -delta_H 29.7226 kJ/mol +# deltafH -2268.6 kJ/mol + -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 +# Range 0-350 + -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 + +2 H2O + Al+3 = HAlO2 + 3 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol +# deltafH -230.73 kcal/mol + -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 +# Range 0-350 + -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel + +H+ + CN- = HCN + -llnl_gamma 3.0 + log_k 9.2359 + -delta_H -43.5136 kJ/mol +# deltafH 25.6 kcal/mol + -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 +# Range 0-350 + -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 +# Extrapol supcrt92 +# Ref SM93 + +H+ + Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 +# deltafH -0 kcal/mol + -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 +# Range 0-350 + -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 +# Extrapol supcrt92, ? +# Ref MS97, 87rua/sew match + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4.0 + log_k 6.4944 + -delta_H 2.9288 kJ/mol +# deltafH -209.9 kcal/mol + -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 +# Range 0-350 + -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +NO2- + H+ = HNO2 + -llnl_gamma 3.0 + log_k 3.2206 + -delta_H -14.782 kJ/mol +# deltafH -119.382 kJ/mol + -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 +# Range 0-350 + -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 match + +NO3- + H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol +# deltafH -45.41 kcal/mol + -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 +# Range 0-350 + -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 +# Extrapol supcrt92 +# Ref SSW+97, SHS89 + +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4.0 + log_k 5.4498 + -delta_H 23.3326 kJ/mol +# deltafH -2274.99 kJ/mol + -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 +# Range 0-350 + -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C + +SO3-2 + H+ = HSO3- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H 9.33032 kJ/mol +# deltafH -149.67 kcal/mol + -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 +# Range 0-350 + -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 +# Extrapol supcrt92 +# Ref SH88 + +SO4-2 + H+ = HSO4- + -llnl_gamma 4.0 + log_k 1.9791 + -delta_H 20.5016 kJ/mol +# deltafH -212.5 kcal/mol + -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 +# Range 0-350 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol +# deltafH -271.88 kcal/mol + -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 +# Range 0-350 + -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol +# deltafH -292.9 kcal/mol + -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + CH3COOH = KCH3COO + H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol +# deltafH -175.22 kcal/mol + -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol +# deltafH -96.81 kcal/mol + -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 +# Range 0-350 + -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3.0 + log_k 0.8136 + -delta_H 29.8319 kJ/mol +# deltafH -270.54 kcal/mol + -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 +# Range 0-350 + -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ = KSO4- + -llnl_gamma 4.0 + log_k 0.8796 + -delta_H 2.88696 kJ/mol +# deltafH -276.98 kcal/mol + -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 +# Range 0-350 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol +# deltafH -304.67 kcal/mol + -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 +# Range 0-350 + -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + CH3COOH = LiCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol +# deltafH -184.24 kcal/mol + -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 +# Range 0-350 + -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol +# deltafH -105.68 kcal/mol + -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 +# Range 0-350 + -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol +# deltafH -349.26 kcal/mol + -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 +# Range 0-350 + -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + CH3COOH = MgCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol +# deltafH -229.48 kcal/mol + -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 +# Range 0-350 + -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + HCO3- = MgCO3 + H+ + -llnl_gamma 3.0 + log_k -7.3499 + -delta_H 23.8279 kJ/mol +# deltafH -270.57 kcal/mol + -analytic 2.3465e2 5.5538e-2 -8.3947e3 -9.3104e1 -1.3106e2 +# Range 0-350 + -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol +# deltafH -151.44 kcal/mol + -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 +# Range 0-350 + -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3.0 + log_k 2.4117 + -delta_H 19.6051 kJ/mol +# deltafH -1355.96 kJ/mol + -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 +# Range 0-350 + -Vm 2.4 -0.97 6.1 -2.74 # APP14 +# Extrapol supcrt92, 69hel +# Ref MS97, 82mar/smi match + +2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol +# deltafH -287.67 kcal/mol + -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 +# Range 0-350 + -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol +# deltafH -408.28 kcal/mol + -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 +# Range 0-350 + -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + CH3COOH = MnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol +# deltafH -169.56 kcal/mol + -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 +# Range 0-350 + -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4.0 + log_k 0.3013 + -delta_H 18.3134 kJ/mol +# deltafH -88.28 kcal/mol + -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 +# Range 0-350 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol +# deltafH -129.4 kcal/mol + -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 +# Range 0-350 + -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3.0 + log_k 2.3529 + -delta_H 14.1168 kJ/mol +# deltafH -266.75 kcal/mol + -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 +# Range 0-350 + -Vm -1.31 -1.83 62.3 -2.7 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol +# deltafH -265.2 kcal/mol + -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 +# Range 0-350 + -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 +# Extrapol supcrt92 +# Ref SK93 + +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.2410 + -delta_H -51.9234 kJ/mol +# deltafH -31.85 kcal/mol + -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 +# Range 0-350 + -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k 4.6964 + -delta_H -48.911 kJ/mol +# deltafH -147.23 kcal/mol + -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 +# Range 0-350 + -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol +# deltafH -292.4 kcal/mol + -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 +# Range 0-350 + -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + CH3COOH = NaCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol +# deltafH -173.54 kcal/mol + -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 +# Range 0-350 + -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol +# deltafH -96.12 kcal/mol + -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 +# Range 0-350 + -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k 0.1541 + -delta_H -13.7741 kJ/mol +# deltafH -944.007 kJ/mol + -analytic -9.0668e1 -2.9866e-2 2.7947e3 3.6515e1 4.7489e1 +# Range 0-200 + -Vm 0.431 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol +# deltafH -332.74 kcal/mol + -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 +# Range 0-350 + -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + H2O = NaOH + H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol +# deltafH -112.927 kcal/mol + -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 +# Range 0-350 + -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol +# deltafH -251.28 kcal/mol + -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 +# Range 0-350 + -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol +# deltafH -374.03 kcal/mol + -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 +# Range 0-350 + -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + CH3COOH = NiCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol +# deltafH -131.45 kcal/mol + -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 +# Range 0-350 + -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol +# deltafH -51.4 kcal/mol + -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 +# Range 0-350 + -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 +# Extrapol supcrt92 +# Ref SSH97 + +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol +# deltafH -54.977 kcal/mol + -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 +# Range 0-350 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol +# deltafH -2271.1 kJ/mol + -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 +# Range 0-350 + -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol +# deltafH -305.3 kcal/mol + -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 +# Range 0-350 + -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4.0 + log_k 9.5934 +# deltafH -0 kcal/mol + -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 +# Range 0-350 + -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3.0 + log_k 9.0656 + -delta_H 26.7316 kJ/mol +# deltafH -77.194 kcal/mol + -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 +# Range 0-350 + -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 +# Extrapol supcrt92 +# Ref SHS89 + +2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol +# deltafH -389.32 kcal/mol + -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 +# Range 0-350 + -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol +# deltafH -511.84 kcal/mol + -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 +# Range 0-350 + -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sc+3 + CH3COOH = ScCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol +# deltafH -268.1 kcal/mol + -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 +# Range 0-350 + -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol +# deltafH -403.5 kcal/mol + -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 +# Range 0-350 + -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol +# deltafH -523.91 kcal/mol + -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 +# Range 0-350 + -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + CH3COOH = SmCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol +# deltafH -284.55 kcal/mol + -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 +# Range 0-350 + -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol +# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 + -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 +# Range 0-350 + -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol +# deltafH -201.7 kcal/mol + -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 +# Range 0-350 + -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol +# deltafH -240.3 kcal/mol + -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 +# Range 0-350 + -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol +# deltafH -281.7 kcal/mol + -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 +# Range 0-350 + -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol +# deltafH -326.2 kcal/mol + -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 +# Range 0-350 + -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol +# deltafH -477.8 kcal/mol + -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 +# Range 0-350 + -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol +# deltafH -327.9 kcal/mol + -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 +# Range 0-350 + -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol +# deltafH -221.6 kcal/mol + -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 +# Range 0-350 + -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol +# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 + -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 +# Range 0-350 + -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol +# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 + -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 +# Range 0-350 + -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol +# deltafH -247.7 kcal/mol + -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 +# Range 0-350 + -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol +# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 + -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 +# Range 0-350 + -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 20.0832 kJ/mol +# deltafH -377.8 kcal/mol + -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 +# Range 0-350 + -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 +# Extrapol supcrt92 +# Ref HSS95 + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol +# deltafH -1261.66 kJ/mol + -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 +# Range 0-350 + -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol +# deltafH -271.5 kcal/mol + -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 +# Range 0-350 + -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol +# deltafH -378.9 kcal/mol + -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 +# Range 0-350 + -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + CH3COOH = ZnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol +# deltafH -155.12 kcal/mol + -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 +# Range 0-350 + -Vm 4.8484 4.06 4.1473 -2.9468 0.41 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k 0.1986 + -delta_H 43.317 kJ/mol +# deltafH -66.24 kcal/mol + -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 +# Range 0-350 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3.0 + log_k 0.2507 + -delta_H 31.1541 kJ/mol +# deltafH -109.08 kcal/mol + -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 +# Range 0-350 + -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol +# deltafH -151.06 kcal/mol + -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 +# Range 0-350 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4.0 + log_k 0.8605 + -delta_H 4.98733 kJ/mol +# deltafH -195.2 kcal/mol + -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 +# Range 0-300 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97? + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4.0 + log_k -8.96 +# deltafH -0 kcal/mol + -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 +# Range 25-300 + -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 +# Extrapol supcrt92, ? +# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3.0 + log_k 2.3062 + -delta_H 15.277 kJ/mol +# deltafH -1047.71 kJ/mol + -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 +# Range 0-200 + -Vm 2.51 0 18.8 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +PHASES + +#------------ +# 375 solids +#------------ + +[(6)(CB)(CB)S] + S + O2 = SO2 + log_k 63.04 + -analytic 137.16 -0.320465 0 0 0 0.000241 +# Range 0-350 + -Vm 16.5 +# Extrapol supcrt92 +# Ref R01, calculations and fit by N17 + +[(aro)-O-(aro)] + O = 0.5 O2 + log_k -20.610681 + -delta_H 30.240 kcal/mol + -analytic -46.6 0.111 0 0 0 -7.99e-5 +# Range 0-350 + -Vm -2.4 +# Extrapol supcrt92 +# Ref RH98 + +Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol +# deltafH -1143.31 kcal/mol + -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 +# Range 0-300 + -Vm 129.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol +# deltafH -926.497 kcal/mol + -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 +# Range 0-350 + -Vm 92.81 +# Extrapol supcrt92 +# Ref HDN+78 + +Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 +# Range 0-300 + -Vm 9.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol +# deltafH -3441.04 kJ/mol + -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 +# Range 0-300 + -Vm 126.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol +# deltafH -51 kcal/mol + -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 +# Range 0-350 + -Vm 21.46 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol +# deltafH -937.05 kcal/mol + -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol +# deltafH -1447 kcal/mol + -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 +# Range 0-300 + -Vm 269.54 # Marion+09 +# Extrapol Cp integration +# Ref 73bar/kna + +Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol +# deltafH -1235.6 kcal/mol + -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 +# Range 0-350 + -Vm 205.40 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol +# deltafH -2145.67 kcal/mol + -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 +# Range 0-300 + -Vm 205.4 +# Extrapol Cp integration +# Ref 78wol + +Analcime + Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O + log_k 6.1396 + -delta_H -75.844 kJ/mol +# deltafH -3296.86 kJ/mol + -analytic -6.8694 6.6052e-3 9.8260e3 -4.8540 -8.8780e5 +# Range 0-350 + -Vm 97.1 # 96.8 in thermo.com.V8.R6+.tdat +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 82joh/flo match but differ from Wilson+06 by 1 log K at 0C, 0 log K a 300C + +Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol +# deltafH -615.866 kcal/mol + -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 +# Range 0-350 + -Vm 51.53 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C + +Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol +# deltafH -1380.35 kcal/mol + -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 +# Range 0-350 + -Vm 131.85 +# Extrapol supcrt92 +# Ref HDN+78 + +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol +# deltafH -342.76 kcal/mol + -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 +# Range 0-350 + -Vm 45.94 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol +# deltafH -1232.19 kcal/mol + -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 +# Range 0-350 + -Vm 154.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol +# deltafH -1007.55 kcal/mol + -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 +# Range 0-350 + -Vm 100.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol +# deltafH -2888.75 kcal/mol + -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 +# Range 0-350 + -Vm 264.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol +# deltafH -17070.9 kcal/mol + -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 +# Range 0-350 + -Vm 1749.13 +# Extrapol supcrt92 +# Ref HDN+78 + +Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol +# deltafH -288.531 kcal/mol + -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 +# Range 0-325 + -Vm 34.15 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol +# deltafH -1437.78 kJ/mol + -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 +# Range 0-300 + -Vm 65.50 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol +# deltafH -698.043 kcal/mol + -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 +# Range 0-350 + -Vm 96.9 # 97.85 Webmineral.com +# Extrapol supcrt92 +# Ref HDN+78 + +Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol +# deltafH -1654.43 kJ/mol + -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 +# Range 0-200 + -Vm 56.80 # Webmineral.com +# Extrapol Constant H approx +# Ref 87woo/gar + +Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol +# deltafH -390.1 kcal/mol + -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 +# Range 0-350 + -Vm 91.01 +# Extrapol supcrt92 +# Ref HDN+78 + +B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol +# deltafH 0 kJ/mol + -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 +# Range 0-300 + -Vm 4.386 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol +# deltafH -1273.5 kJ/mol + -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 +# Range 0-300 + -Vm 28.30 # gfw/density +# Extrapol Cp integration +# Ref CWM89 + +Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol +# deltafH -1576.89 kJ/mol + -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 +# Range 0-300 + -Vm 52.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.7240 + -delta_H -114.841 kJ/mol +# deltafH -1099.33 kcal/mol + -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 +# Range 0-200 + -Vm 256.19 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Beidellite-Ca + Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol +# deltafH -1370.66 kcal/mol + -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 +# Range 0-300 + -Vm 133.081 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C + +Beidellite-Fe + Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol +# deltafH -1351.1 kcal/mol + -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 +# Range 0-300 + -Vm 134.293 +# Extrapol supcrt92 +# Ref Catalano13 + +Beidellite-K + K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol +# deltafH -1371.9 kcal/mol + -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 +# Range 0-300 + -Vm 137.214 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C + +Beidellite-Mg + Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol +# deltafH -1366.89 kcal/mol + -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 +# Range 0-300 + -Vm 132.116 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C + +Beidellite-Na + Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol +# deltafH -1369.76 kcal/mol + -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 +# Range 0-300 + -Vm 134.522 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C + +Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol +# deltafH -1733.85 kJ/mol + -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 +# Range 0-300 + -Vm 46.19 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol +# deltafH -2980.02 kJ/mol + -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 +# Range 0-300 + -Vm 147.95 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol +# deltafH -958.971 kJ/mol + -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 +# Range 0-300 + -Vm 31.89 # Webmineral.com, density 4.95 +# Extrapol Cp integration +# Ref RHF79 + +Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol +# deltafH -238.24 kcal/mol + -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 +# Range 0-225 + -Vm 19.535 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol +# deltafH -6288.44 kJ/mol + -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 +# Range 0-300 + -Vm 222.66 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol +# deltafH -1094.8 kJ/mol + -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 +# Range 0-300 + -Vm 43.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol +# deltafH -79.922 kcal/mol + -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 +# Range 0-350 + -Vm 98.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol +# deltafH -111.9 kcal/mol + -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 +# Range 0-200 + -Vm 69.16 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol +# deltafH -2198.72 kJ/mol + -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 +# Range 0-200 + -Vm 113.60 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol +# deltafH -221.39 kcal/mol + -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 +# Range 0-350 + -Vm 24.63 +# Extrapol supcrt92 +# Ref HDN+78 + +Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol +# deltafH -57.3 kcal/mol + -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 +# Range 0-350 + -Vm 10.97 +# Extrapol supcrt92 +# Ref HDN+78 + +C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol +# deltafH 0 kcal/mol + -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 +# Range 0-350 + -Vm 5.298 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca + Ca +2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 +# Range 0-300 + -Vm 26.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol +# deltafH -783.793 kcal/mol + -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 +# Range 0-350 + -Vm 63.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol +# deltafH -857.492 kcal/mol + -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 +# Range 0-200 + -Vm 88.94 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol +# deltafH -1211 kcal/mol + -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 +# Range 0-200 + -Vm 130.28 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol +# deltafH -555.996 kcal/mol + -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 +# Range 0-300 + -Vm 53.02 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol +# deltafH -951.026 kcal/mol + -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 +# Range 0-200 + -Vm 89.35 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol +# deltafH -2002.3 kJ/mol + -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 +# Range 0-300 + -Vm 45.92 # M13 +# Extrapol Cp integration +# Ref 92gre/fug + +Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol +# deltafH -288.552 kcal/mol + -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 +# Range 0-350 + -Vm 36.934 +# Extrapol supcrt92 +# Ref HDN+78 + +Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 +# deltafH -36.589 kcal/mol + -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 +# Range 0-300 + -Vm 25.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol +# deltafH -1394.9 kcal/mol + -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 +# Range 0-300 + -Vm 157.1 +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 78wol match + +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol +# deltafH -2279.68 kJ/mol + -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 +# Range 0-200 + -Vm 108.97 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol +# deltafH -217.282 kcal/mol + -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol +# deltafH -19 kcal/mol + -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 +# Range 0-350 + -Vm 27.48 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol +# deltafH -771.4 kJ/mol + -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 +# Range 0-200 + -Vm 40.88 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref CWM89 + +Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol +# deltafH -44.453 kcal/mol + -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 +# Range 0-350 + -Vm 42.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Chamosite + Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O + log_k 32.8416 + -delta_H -364.213 kJ/mol +# deltafH -902.407 kcal/mol + -analytic 1.577e2 -4.614e-1 0 0 0 3.413e-4 +# Range 0-300 + -Vm 213.42 +# Extrapol supcrt92 +# Ref Wilson+06 + +Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol +# deltafH -641.317 kJ/mol + -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 +# Range 0-300 + -Vm 40.95 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol +# deltafH -1444.83 kJ/mol + -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 +# Range 0-300 + -Vm 44.01 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol +# deltafH -1043.12 kcal/mol + -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 +# Range 0-350 + -Vm 108.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol +# deltafH -2116.96 kcal/mol + -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 +# Range 0-350 + -Vm 207.11 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol +# deltafH -2113.2 kcal/mol + -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 +# Range 0-350 + -Vm 211.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinoptilolite-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O + log_k -7.0095 + -delta_H -74.6745 kJ/mol +# deltafH -4919.84 kcal/mol + -analytic -4.4820e1 5.3696e-2 5.4878e4 -3.1459e1 -7.5491e6 +# Range 0-300 + -Vm 625.19 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol +# deltafH -4937.77 kcal/mol + -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 +# Range 0-300 + -Vm 655.93 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinoptilolite-Na + Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O + log_k -7.1363 + -delta_H 2.32824 kJ/mol +# deltafH -4912.36 kcal/mol + -analytic -3.4572e1 6.8377e-2 5.1962e4 -3.3426e1 -7.5586e6 +# Range 0-300 + -Vm 629.95 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol +# deltafH -1643.78 kcal/mol + -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 +# Range 0-300 + -Vm 136.2 +# Extrapol supcrt92 +# Ref HDN+78, SH88 + +Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 +# Range 0-300 + -Vm 6.67 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol +# deltafH -353.011 kcal/mol + -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 +# Range 0-300 + -Vm 44.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol +# deltafH -312.722 kJ/mol + -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 +# Range 0-300 + -Vm 38.69 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol +# deltafH -923.206 kJ/mol + -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 +# Range 0-200 + -Vm 66.61 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol +# deltafH -2115.67 kJ/mol + -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 +# Range 0-200 + -Vm 123.66 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol +# deltafH -272.466 kcal/mol + -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 +# Range 0-300 + -Vm 44 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol +# deltafH -237.946 kJ/mol + -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 +# Range 0-300 + -Vm 11.64 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +CoS + CoS + H+ = Co+2 + HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol +# deltafH -20.182 kcal/mol + -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 +# Range 0-300 + -Vm 22.91 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol +# deltafH -887.964 kJ/mol + -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 +# Range 0-300 + -Vm 41.78 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol +# deltafH -2683.87 kJ/mol + -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 +# Range 0-300 + -Vm 130.30 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol +# deltafH -287.032 kcal/mol + -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 +# Range 0-200 + -Vm 56.26 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol +# deltafH -216.614 kcal/mol + -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 +# Range 0-350 + -Vm 20.641 +# Extrapol supcrt92 +# Ref HDN+78 + +Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol +# deltafH -1991.33 kJ/mol + -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 +# Range 0-200 + -Vm 46.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 92gre/fug + +Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol +# deltafH -2183.2 kcal/mol + -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 +# Range 0-350 + -Vm 233.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C + +Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol +# deltafH -2255.68 kcal/mol + -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 +# Range 0-350 + -Vm 241.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C + +Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol +# deltafH -400.5 kcal/mol + -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 +# Range 0-350 + -Vm 25.575 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag + +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol +# deltafH -12.5 kcal/mol + -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 +# Range 0-350 + -Vm 20.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 +# Range 0-300 + -Vm 7.231 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol +# deltafH -556.5 kJ/mol + -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 +# Range 0-300 + -Vm 57.38 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol +# deltafH -143 kcal/mol + -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 +# Range 0-200 + -Vm 16.95 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol +# deltafH -140.9 kcal/mol + -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 +# Range 0-300 + -Vm 35.14 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol +# deltafH -31.9 kcal/mol + -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 +# Range 0-300 + -Vm 17.33 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol +# deltafH -216.755 kcal/mol + -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 +# Range 0-350 + -Vm 25.74 +# Extrapol supcrt92 +# Ref HDN+78 + +Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol +# deltafH -215.675 kcal/mol + -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 +# Range 0-350 + -Vm 27.38 +# Extrapol supcrt92 +# Ref HDN+78 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol +# deltafH -697.413 kcal/mol + -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 +# Range 0-300 + -Vm 110.9 # HDN+78 +# Extrapol Cp integration +# Ref 78wol + +Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 +# Range 0-300 + -Vm 7.113 +# Extrapol supcrt92 +# Ref HDN+78 + + +CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol +# deltafH -219.874 kJ/mol + -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 +# Range 0-200 + -Vm 39.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol +# deltafH -307.331 kcal/mol + -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 +# Range 0-200 + -Vm 42.74 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol +# deltafH -40.83 kcal/mol + -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 +# Range 0-350 + -Vm 23.437 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol +# deltafH -1693.04 kcal/mol + -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 +# Range 0-350 + -Vm 213.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol +# deltafH -1689.51 kcal/mol + -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 +# Range 0-300 + -Vm 221.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol +# deltafH -1963.96 kJ/mol + -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 +# Range 0-200 + -Vm 59.50 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol +# deltafH -126.904 kcal/mol + -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 +# Range 0-300 + -Vm 27.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol +# deltafH -238.924 kcal/mol + -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 +# Range 0-225 + -Vm 17.76 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol +# deltafH -2317.9 kJ/mol + -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 +# Range 0-300 + -Vm 59.11 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol +# deltafH -765.378 kcal/mol + -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 +# Range 0-350 + -Vm 66.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol +# deltafH -1358.47 kJ/mol + -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 +# Range 0-200 + -Vm 48.24 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Dolomite + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1782e2 -9.8179e-2 1.0845e4 1.2657e2 1.6932e2 +# Range 0-350 + -Vm 64.365 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol +# deltafH -553.704 kcal/mol + -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 +# Range 0-350 + -Vm 64.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 +# Range 0-350 + -Vm 64.34 +# Extrapol supcrt92 +# Ref HDN+78 + +Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol +# deltafH -369.686 kcal/mol + -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 +# Range 0-350 + -Vm 31.276 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol +# deltafH -1543.99 kcal/mol + -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol +# deltafH -1544.02 kcal/mol + -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol +# deltafH -1139.74 kJ/mol + -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 +# Range 0-300 + -Vm 29.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol +# deltafH -4193 kcal/mol + -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 +# Range 0-200 + -Vm 697.28 # Webmineral.com +# Extrapol Constant H approx +# Ref 82sar/bar + +Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 +# Range 0-300 + -Vm 28.97 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 85rar 2 + +Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol +# deltafH -1336.04 kJ/mol + -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 +# Range 0-200 + -Vm 38.44 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol +# deltafH -6139.77 kJ/mol + -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 +# Range 0-200 + -Vm 245.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol +# deltafH -1661.96 kJ/mol + -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 +# Range 0-200 + -Vm 48.29 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol +# deltafH -1650.88 kJ/mol + -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 +# Range 0-200 + -Vm 44.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol +# deltafH -2270.56 kJ/mol + -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 +# Range 0-200 + -Vm 64.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol +# deltafH -822.5 kJ/mol + -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 +# Range 0-200 + -Vm 45.49 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol +# deltafH -935.803 kJ/mol + -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 +# Range 0-200 + -Vm 52.83 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol +# deltafH -2781.66 kJ/mol + -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 +# Range 0-200 + -Vm 151.22 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol +# deltafH -911.17 kJ/mol + -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 +# Range 0-200 + -Vm 31.68 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol +# deltafH -447.302 kJ/mol + -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 +# Range 0-200 + -Vm 32.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol +# deltafH -1471.08 kJ/mol + -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 +# Range 0-200 + -Vm 49.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol +# deltafH -2124.41 kJ/mol + -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 +# Range 0-300 + -Vm 53.63 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol +# deltafH -354.119 kcal/mol + -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 +# Range 0-350 + -Vm 46.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol +# deltafH 0 kcal/mol + -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 +# Range 0-350 + -Vm 7.092 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref RHF79 + +Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol +# deltafH -568.525 kJ/mol + -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 +# Range 0-300 + -Vm 26.43 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol +# deltafH -823.013 kJ/mol + -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 +# Range 0-300 + -Vm 34.36 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol +# deltafH -2577.16 kJ/mol + -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 +# Range 0-300 + -Vm 130.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol +# deltafH -65.02 kcal/mol + -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 +# Range 0-350 + -Vm 12 +# Extrapol supcrt92 +# Ref HDN+78 + +FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol +# deltafH -928.771 kJ/mol + -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 +# Range 0-300 + -Vm 41.58 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol +# deltafH -363.494 kcal/mol + -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 +# Range 0-300 + -Vm 44.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol +# deltafH -965.178 kJ/mol + -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 +# Range 0-300 + -Vm 44.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol +# deltafH -2139.26 kJ/mol + -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 +# Range 0-300 + -Vm 67.18 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol +# deltafH -1428.42 kJ/mol + -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 +# Range 0-300 + -Vm 44.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol +# deltafH -1169.29 kJ/mol + -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 +# Range 0-300 + -Vm 45.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol +# deltafH -285.658 kcal/mol + -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 +# Range 0-350 + -Vm 32.952 +# Extrapol supcrt92 +# Ref HDN+78 + +Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol +# deltafH -520 kcal/mol + -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 +# Range 0-350 + -Vm 43.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol +# deltafH -1438.27 kcal/mol + -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 +# Range 0-300 + -Vm 154.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + + +Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 +# Range 0-300 + -Vm 19.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol +# deltafH -951.225 kcal/mol + -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 +# Range 0-350 + -Vm 90.24 +# Extrapol supcrt92 +# Ref HDN+78 + +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol +# deltafH -309.065 kcal/mol + -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 +# Range 0-150 + -Vm 31.956 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol +# deltafH -559.328 kJ/mol + -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 +# Range 0-200 + -Vm 20.82 +# Extrapol supcrt92, Constant H approx +# Ref Sho09, MLS+03, RHF79 match + +Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol +# deltafH -787.778 kcal/mol + -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 +# Range 0-350 + -Vm 115 +# Extrapol supcrt92 +# Ref HDN+78, 78wol, Wilson+06 match + +Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol +# deltafH -1582.74 kcal/mol + -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 +# Range 0-350 + -Vm 125.3 +# Extrapol supcrt92 +# Ref HDN+78 + +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol +# deltafH -2022.69 kJ/mol + -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 +# Range 0-300 + -Vm 74.69 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol +# deltafH -1176.55 kcal/mol + -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 +# -Range 0-300 + -Vm 136.85 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol +# deltafH -98.26 kcal/mol + -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 +# Range 0-350 + -Vm 27.015 +# Extrapol supcrt92 +# Ref HDN+78 + +Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol +# deltafH -700.234 kcal/mol + -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 +# Range 0-300 + -Vm 75.60 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol +# deltafH -1387.83 kJ/mol + -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 +# Range 0-300 + -Vm 48.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol +# deltafH -203.012 kJ/mol + -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 +# Range 0-300 + -Vm 40.95 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol +# deltafH -678.276 kcal/mol + -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 +# Range 0-350 + -Vm 68.27 +# Extrapol supcrt92 +# Ref HDN+78 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol +# deltafH -197.72 kcal/mol + -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 +# Range 0-350 + -Vm 30.274 +# Extrapol supcrt92 +# Ref HDN+78 + +Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol +# deltafH -1966.45 kJ/mol + -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 +# Range 0-300 + -Vm 40.75 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol +# deltafH -637.404 kcal/mol + -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 +# Range 0-300 + -Vm 71.79 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol +# deltafH -1082.6 kcal/mol + -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 +# Range 0-350 + -Vm 122.9 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol +# deltafH -1557.09 kcal/mol + -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 +# Range 0-350 + -Vm 208.8 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol +# deltafH -795.788 kJ/mol + -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 +# Range 0-300 + -Vm 49.99 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Hydroxyapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol +# deltafH -6685.52 kJ/mol + -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 +# Range 0-300 + -Vm 128.9 +# Extrapol Cp integration +# Ref RHF79 + +Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol +# deltafH -69.93 kcal/mol + -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 +# Range 0-200 + -Vm 19.635 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87kee/rup + +Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 +# deltafH -1236.65 kJ/mol + -Vm 32.15 # Webmineral.com +# Ref RHF79 + +Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol +# deltafH -722.116 kcal/mol + -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 +# Range 0-350 + -Vm 60.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol +# deltafH -894.79 kcal/mol + -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 +# Range 0-200 + -Vm 162.07 # Webmineral.com +# Extrapol Constant H approx +# Ref 75kas/bor + +K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 +# Range 0-300 + -Vm 45.94 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 +# Range 0-350 + -Vm 108.87 +# Extrapol supcrt92 +# Ref HDN+78 + +K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol +# deltafH -86.8 kcal/mol + -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 +# Range 0-350 + -Vm 40.085 # gfw/density +# Extrapol supcrt92 +# Ref HDN+78 + +KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol +# deltafH -2470.29 kJ/mol + -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 +# Range 0-300 + -Vm 146.71 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol +# deltafH -509.408 kcal/mol + -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 +# Range 0-350 + -Vm 59.89 +# Extrapol supcrt92 +# Ref HDN+78 + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol +# deltafH -982.221 kcal/mol + -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 +# Range 0-350 + -Vm 99.52 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C + +KerogenC128 + C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O + log_k 10740.654 + -delta_H -14623.902 kcal/mol + -analytic 23405.37 -54.726 0 0 0 0.041 +# Range 0-350 + -Vm 1320.7 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC292 + C292H288O12 + 358 O2 = 292 CO2 + 144 H2O + log_k 27153.69 + -delta_H -36994.127 kcal/mol + -analytic 59184.26 -138.37 0 0 0 0.10 +# Range 0-350 + -Vm 3398.2 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC515 + C515H596O72 + 628 O2 = 515 CO2 + 298 H2O + log_k 48112.16 + -delta_H -65346.703 kcal/mol + -analytic 104660.55 -244.27 0 0 0 0.183 +# Range 0-350 + -Vm 6989.3 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol +# deltafH -616.897 kcal/mol + -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 +# Range 0-175 + -Vm 44.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol +# deltafH -551.74 kcal/mol + -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 +# Range 0-300 + -Vm 51.6 # HDN+78 +# Extrapol Cp integration +# Ref 82sar/bar + +Laumontite + CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O + log_k 13.6667 + -delta_H -184.657 kJ/mol +# deltafH -1728.66 kcal/mol + -analytic 1.1904 8.1763e-3 1.9005e4 -1.4561e1 -1.5851e6 +# Range 0-350 + -Vm 207.55 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.7 log K at 0C, 0.1 log K at 350C + +Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol +# deltafH -341.65 kJ/mol + -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 +# Range 0-300 + -Vm 40.31 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol +# deltafH -1158.1 kcal/mol + -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 +# Range 0-350 + -Vm 101.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Li + Li + H+ +0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 +# Range 0-300 + -Vm 13.017 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol +# deltafH -151.79 kcal/mol + -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 +# Range 0-350 + -Vm 16.764 +# Extrapol supcrt92 +# Ref HDN+78 + +Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol +# deltafH -85.81 kcal/mol + -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 +# Range 0-300 + -Vm 63.55 # Webmineral.com +# Extrapol Cp integration +# Ref 78vau/cra + +Lizardite + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 30.560 + -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 +# Range 0-300 + -Vm 107.31 +# Extrapol supcrt92 +# Ref Wilson+06 + +Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol +# deltafH -493.003 kcal/mol + -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 +# Range 0-200 + -Vm 109.93 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 76del/hal + +Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol +# deltafH -1783.6 kJ/mol + -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 +# Range 0-200 + -Vm 43.564 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref WEP+82 + +Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol +# deltafH -265.63 kcal/mol + -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 +# Range 0-350 + -Vm 28.018 +# Extrapol supcrt92 +# Ref HDN+78 + +Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol +# deltafH -267.25 kcal/mol + -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 +# Range 0-350 + -Vm 44.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol +# deltafH -251.9 kcal/mol + -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 +# Range 0-350 + -Vm 54.86 +# Extrapol supcrt92 +# Ref HDN+78 + +Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.9240 + -delta_H -121.215 kJ/mol +# deltafH -92.07 kcal/mol + -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 +# Range 0-350 + -Vm 13.221 +# Extrapol supcrt92 +# Ref HDN+78 + +Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol +# deltafH -1485.8 kcal/mol + -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 +# Range 0-350 + -Vm 129.4 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C + +Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 +# Range 0-350 + -Vm 108.741 +# Extrapol supcrt92 +# Ref HDN+78 + +Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol +# deltafH -4644 kcal/mol + -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 +# Range 0-200 + -Vm 517.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol +# deltafH -3014.48 kJ/mol + -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 +# Range 0-300 + -Vm 146.48 # Marion+08 +# Extrapol Cp integration +# Ref RHF79 + +Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol +# deltafH -1090.8 kcal/mol + -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 +# Range 0-350 + -Vm 104.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Mesolite + Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O + log_k 13.6191 + -delta_H -179.744 kJ/mol +# deltafH -5947.05 kJ/mol + -analytic 7.1993 5.9356e-3 1.4717e4 -1.3627e1 -9.8863e5 +# Range 0-300 + -Vm 171.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 89db 6 + +Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 +# Range 0-300 + -Vm 13.996 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol +# deltafH -191.2 kcal/mol + -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 +# Range 0-300 + -Vm 33.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol +# deltafH -1284.92 kJ/mol + -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 +# Range 0-300 + -Vm 45.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol +# deltafH -82.171 kJ/mol + -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 +# Range 0-300 + -Vm 16.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol +# deltafH -1153.37 kcal/mol + -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 +# Range 0-300 + -Vm 147.86 # HDN+78 +# Extrapol Cp integration +# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C + +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol +# deltafH -4328 kJ/mol + -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 +# Range 0-200 + -Vm 219.80 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref RHF79 + +Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 +# Range 0-300 + -Vm 7.354 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol +# deltafH -695.096 kJ/mol + -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 +# Range 0-200 + -Vm 22.36 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol +# deltafH -1092.01 kJ/mol + -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 +# Range 0-200 + -Vm 71.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol +# deltafH -1687.41 kJ/mol + -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 +# Range 0-200 + -Vm 98.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol +# deltafH -789.793 kJ/mol + -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 +# Range 0-200 + -Vm 42.27 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol +# deltafH -1065.33 kJ/mol + -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 +# Range 0-300 + -Vm 46.46 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 +# Range 0-300 + -Vm 9.387 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol +# deltafH -399.24 kJ/mol + -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 +# Range 0-300 + -Vm 55.86 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol +# deltafH -1498.29 kJ/mol + -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 +# Range 0-200 + -Vm 49.62 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol +# deltafH -540.8 kcal/mol + -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 +# Range 0-300 + -Vm 51.47 +# Extrapol supcrt92 +# Ref HDN+78 + +Montmor-Ca + Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol +# deltafH -1361.5 kcal/mol + -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 +# Range 0-300 + -Vm 136.007 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-K + K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol +# deltafH -1362.83 kcal/mol + -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 +# Range 0-300 + -Vm 140.140 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Mg + Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol +# deltafH -1357.87 kcal/mol + -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 +# Range 0-300 + -Vm 135.042 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Na + Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol +# deltafH -1360.69 kcal/mol + -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 +# Range 0-300 + -Vm 137.449 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C + +Mordenite + Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O + log_k -5.1969 + -delta_H 16.7517 kJ/mol +# deltafH -6736.64 kJ/mol + -analytic -5.4675e1 3.2513e-2 2.3412e4 -1.0419 -3.2292e6 +# Range 0-300 + -Vm 209.90 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 91joh/tas + +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol +# deltafH -2976.46 kJ/mol + -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 +# Range 0-300 + -Vm 144.17 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol +# deltafH -1427.41 kcal/mol + -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 +# Range 0-350 + -Vm 140.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol +# deltafH 0 kJ/mol + -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 +# Range 0-300 + -Vm 23.812 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol +# deltafH -1130.68 kJ/mol + -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 +# Range 0-300 + -Vm 41.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol +# deltafH -3199.19 kJ/mol + -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 +# Range 0-200 + -Vm 153.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol +# deltafH -473 kcal/mol + -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 +# Range 0-200 + -Vm 103.96 # gfw/density +# Extrapol Constant H approx +# Ref 76del/hal + +Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol +# deltafH -320.8 kcal/mol + -analytic 5.4985 -9.9008e-3 1.0510e2 +# Range 0-200 + -Vm 59.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol +# deltafH -99.14 kcal/mol + -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 +# Range 0-350 + -Vm 25 +# Extrapol supcrt92 +# Ref HDN+78 + +Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol +# deltafH -373.19 kcal/mol + -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 +# Range 0-300 + -Vm 50.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol +# deltafH -3203.8 kJ/mol + -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 +# Range 0-300 + -Vm 95.34 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol +# deltafH -698.218 kJ/mol + -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 +# Range 0-200 + -Vm 33.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol +# deltafH -1494.9 kJ/mol + -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 +# Range 0-300 + -Vm 42.56 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol +# deltafH -226.4 kcal/mol + -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 +# Range 0-300 + -Vm 38.62 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol +# deltafH -137.329 kJ/mol + -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 +# Range 0-200 + -Vm 23.92 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O + log_k 18.5204 + -delta_H -186.971 kJ/mol +# deltafH -5718.56 kJ/mol + -analytic -2.7712e1 -2.7963e-3 1.6075e4 1.5332 -9.5765e5 +# Range 0-300 + -Vm 169.72 # HDN+78 +# Extrapol Cp integration +# Ref 83joh/flo + +Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol +# deltafH -4079.39 kJ/mol + -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 +# Range 0-300 + -Vm 195.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol +# deltafH -590.36 kcal/mol + -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 +# Range 0-300 + -Vm 72.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol +# deltafH -500.241 kcal/mol + -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 +# Range 0-350 + -Vm 54.16 +# Extrapol supcrt92 +# Ref HDN+78 + +Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol +# deltafH -472.576 kcal/mol + -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 +# Range 0-50 + -Vm 74.79 +# Extrapol supcrt92 +# Ref HDN+78 + +NH4Cl + NH4Cl = NH4+ + Cl- + log_k 1.3252 + -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 +# Range 0-30 + -Vm 34.96 +# Extrapol Marion+12 +# Ref Marion+12, WangLi11 match + +NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) + NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O + log_k -2.7243 + -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 +# Range 25-325 + -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) +# Extrapol N17 +# Ref Wat81 + +NH4HCO3 + NH4HCO3 = NH4+ + HCO3- + log_k -0.0207 + -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 +# Range 0-40 + -Vm 50.04 +# Extrapol Marion+12 +# Ref Marion+12 + +NH4-muscovite # Tobelite + NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 6.8109 + -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 +# Range 25-325 + -Vm 146.07 # Hovis04 +# Extrapol N17 +# Ref Wat81 + +Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol +# deltafH 0 kcal/mol + -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 +# Range 0-350 + -Vm 6.588 +# Extrapol supcrt92 +# Ref HDN+78 + +Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol +# deltafH -529.998 kJ/mol + -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 +# Range 0-200 + -Vm 22.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol +# deltafH -341.705 kcal/mol + -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 +# Range 0-300 + -Vm 42.61 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol +# deltafH -305.336 kJ/mol + -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 +# Range 0-200 + -Vm 36.70 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol +# deltafH -922.135 kJ/mol + -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 +# Range 0-200 + -Vm 64.07 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol +# deltafH -873.066 kJ/mol + -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 +# Range 0-300 + -Vm 42.05 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol +# deltafH -2682.99 kJ/mol + -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 +# Range 0-200 + -Vm 126.6 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol +# deltafH -2103.23 kJ/mol + -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 +# Range 0-200 + -Vm 123.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol +# deltafH -1016.65 kcal/mol + -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 +# Range 0-200 + -Vm 116.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol +# deltafH -494.46 kJ/mol + -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 +# Range 0-300 + -Vm 48.04 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Nontronite-Ca + Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol +# deltafH -1166.7 kcal/mol + -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 +# Range 0-300 + -Vm 137.780 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C + +Nontronite-K + K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol +# deltafH -1167.93 kcal/mol + -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 +# Range 0-300 + -Vm 141.913 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C + +Nontronite-Mg + Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol +# deltafH -1162.93 kcal/mol + -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 +# Range 0-300 + -Vm 136.815 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol + +Nontronite-Na + Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol +# deltafH -1165.8 kcal/mol + -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 +# Range 0-300 + -Vm 139.221 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C + +Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol +# deltafH -749.641 kcal/mol + -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 +# Range 0-300 + -Vm 94.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 +# Range 0-300 + -Vm 17.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol +# deltafH -1416.96 kcal/mol + -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 +# Range 0-350 + -Vm 132.53 +# Extrapol supcrt92 +# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol +# deltafH -3016.62 kcal/mol + -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 +# Range 0-350 + -Vm 273.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol +# deltafH -143.8 kcal/mol + -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 +# Range 0-350 + -Vm 11.248 +# Extrapol supcrt92 +# Ref HDN+78 + +Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol +# deltafH -4886.15 kJ/mol + -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 +# Range 0-300 + -Vm 128.4 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol +# deltafH -1488.07 kcal/mol + -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 +# Range 0-350 + -Vm 149.66 +# Extrapol supcrt92 +# Ref HDN+78 + +Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 +# deltafH -78.014 kcal/mol + -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 +# Range 0-200 + -Vm 64.14 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol +# deltafH -986.074 kJ/mol + -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 +# Range 0-300 + -Vm 33.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol +# deltafH -1481.65 kcal/mol + -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 +# Range 0-350 + -Vm 140.33 +# Extrapol supcrt92 +# Ref HDN+78 + +Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol +# deltafH -388.9 kcal/mol + -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 +# Range 0-300 + -Vm 40.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Pyridine + C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 + log_k 490.7474 + -delta_H -669.9574 kcal/mol + -analytic 1071.04 -2.50773 0 0 0 0.00188 +# Range 0-350 + -Vm 64.4 +# Extrapol supcrt92 +# Ref Hel+98 + +Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol +# deltafH -41 kcal/mol + -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 +# Range 0-350 + -Vm 23.94 +# Extrapol supcrt92 +# Ref HDN+78 + +Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol +# deltafH -520.031 kJ/mol + -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 +# Range 0-300 + -Vm 18.38 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol +# deltafH -1345.31 kcal/mol + -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 +# Range 0-350 + -Vm 126.6 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol +# deltafH -24 kcal/mol + -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 +# Range 0-350 + -Vm 18.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol +# deltafH -217.65 kcal/mol + -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol +# deltafH -941.7 kcal/mol + -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 +# Range 0-300 + -Vm 96.13 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol +# deltafH -212.521 kcal/mol + -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 +# Range 0-350 + -Vm 31.075 +# Extrapol supcrt92 +# Ref HDN+78 + +Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol +# deltafH -1319.42 kJ/mol + -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 +# Range 0-300 + -Vm 35.87 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Ripidolite + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol +# deltafH -1947.87 kcal/mol + -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 +# Range 0-300 + -Vm 208.614 +# Extrapol supcrt92 +# Ref Catalano13 + +Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol +# deltafH -1689.53 kJ/mol + -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 +# Range 0-300 + -Vm 57.90 # Webmineral.com +# Extrapol Cp integration +# Ref 92gre/fug + +Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 +# deltafH -226.107 kcal/mol + -Vm 18.82 +# Ref RHF79 + +S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol +# deltafH 0 kJ/mol + -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 +# Range 0-300 + -Vm 15.511 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol +# deltafH -1189.61 kcal/mol + -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 +# Range 0-200 + -Vm 285.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol +# deltafH -946.538 kcal/mol + -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 +# Range 0-350 + -Vm 109.008 +# Extrapol supcrt92 +# Ref HDN+78 + +Saponite-Fe-Ca + Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 20.3624 + -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 +# Range 0-300 + -Vm 143.506 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Fe + Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.9359 + -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 +# Range 0-300 + -Vm 142.672 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-K + K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.7937 + -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 +# Range 0-300 + -Vm 147.639 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Mg + Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.5290 + -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 +# Range 0-300 + -Vm 142.541 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Na + Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.7977 + -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 +# Range 0-300 + -Vm 144.947 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-Ca + Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol +# deltafH -1436.51 kcal/mol + -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 +# Range 0-300 + -Vm 141.250 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol match + +Saponite-Mg-Fe + Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 27.6789 + -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 +# Range 0-300 + -Vm 140.416 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-K + K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol +# deltafH -1437.74 kcal/mol + -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 +# Range 0-300 + -Vm 145.383 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C + +Saponite-Mg-Mg + Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol +# deltafH -1432.79 kcal/mol + -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 +# Range 0-300 + -Vm 140.285 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C + +Saponite-Mg-Na + Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol +# deltafH -1435.61 kcal/mol + -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 +# Range 0-300 + -Vm 142.691 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C + +Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 +# Range 0-300 + -Vm 15.038 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol +# deltafH -481.302 kJ/mol + -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 +# Range 0-300 + -Vm 42.27 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol +# deltafH -1826.1 kJ/mol + -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 +# Range 0-300 + -Vm 66.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +Scolecite + CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O + log_k 15.8767 + -delta_H -204.93 kJ/mol +# deltafH -6048.92 kJ/mol + -analytic 5.0656e1 -3.1485e-3 1.0574e4 -2.5663e1 -5.2769e5 +# Range 0-300 + -Vm 172.29 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 83joh/flo + +Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol +# deltafH -2418 kcal/mol + -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 +# Range 0-350 + -Vm 285.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol +# deltafH 0 kJ/mol + -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 +# Range 0-300 + -Vm 12.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Siderite + FeCO3 + H+ = Fe+2 + HCO3- + log_k -0.1920 + -delta_H -32.5306 kJ/mol +# deltafH -179.173 kcal/mol + -analytic -1.5990e2 -4.9361e-2 5.4947e3 6.3032e1 8.5787e1 +# Range 0-350 + -Vm 29.378 +# Extrapol supcrt92 +# Ref HDN+78 + +Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol +# deltafH -615.099 kcal/mol + -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 +# Range 0-350 + -Vm 49.9 +# Extrapol supcrt92 +# Ref HDN+78 + +SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol +# deltafH -214.568 kcal/mol + -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 +# Range 0-325 + -Vm 29 +# Extrapol supcrt92 +# Ref HDN+78 + +Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol +# deltafH 0 kJ/mol + -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 +# Range 0-300 + -Vm 19.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol +# deltafH -1351.39 kcal/mol + -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 +# Range 0-300 + -Vm 139.07 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol +# deltafH -1352.12 kcal/mol + -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 +# Range 0-300 + -Vm 139.39 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol +# deltafH -194.26 kcal/mol + -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 +# Range 0-350 + -Vm 28.275 +# Extrapol supcrt92 +# Ref HDN+78 + +Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol +# deltafH -171.459 kcal/mol + -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 +# Range 0-300 + -Vm 28.8 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 84sve + +Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.4400 + -delta_H 35.5222 kJ/mol +# deltafH -49 kcal/mol + -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 +# Range 0-350 + -Vm 23.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol +# deltafH -546.847 kcal/mol + -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 +# Range 0-350 + -Vm 39.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol +# deltafH -891 kJ/mol + -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 +# Range 0-300 + -Vm 39.41 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol +# deltafH -3054.75 kJ/mol + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 +# Range 0-300 + -Vm 58.37 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol +# deltafH -11005.7 kJ/mol + -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 +# Range 0-300 + -Vm 333.50 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 90how/joh + +Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol +# deltafH -1876.23 kJ/mol + -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 +# Range 0-300 + -Vm 65.10 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol +# deltafH -104.37 kcal/mol + -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 +# Range 0-350 + -Vm 37.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol +# deltafH -1410.92 kcal/mol + -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 +# Range 0-350 + -Vm 136.25 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol +# deltafH -335.4 kcal/mol + -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 +# Range 0-200 + -Vm 70.87 # Webmineral.com +# Extrapol Constant H approx +# Ref 76del/hal + +Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol +# deltafH -37.2 kcal/mol + -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 +# Range 0-350 + -Vm 12.22 +# Extrapol supcrt92 +# Ref HDN+78 + +Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol +# deltafH -1730.47 kJ/mol + -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 +# Range 0-300 + -Vm 47.52 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 +# Range 0-300 + -Vm 19.83 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol +# deltafH -3007.35 kJ/mol + -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 +# Range 0-200 + -Vm 203.62 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol +# deltafH -2542.12 kJ/mol + -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 +# Range 0-200 + -Vm 100.39 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol +# deltafH -1082.89 kJ/mol + -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 +# Range 0-300 + -Vm 71.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol +# deltafH -4136.58 kJ/mol + -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 +# Range 0-200 + -Vm 248.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol +# deltafH -283.519 kcal/mol + -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 +# Range 0-200 + -Vm 81.45 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 80lan/her + +ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol +# deltafH -625.867 kJ/mol + -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 +# Range 0-200 + -Vm 40.57 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol +# deltafH -1387.87 kJ/mol + -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 +# Range 0-300 + -Vm 53.33 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol +# deltafH -1428.78 kJ/mol + -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 +# Range 0-300 + -Vm 54.92 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol +# deltafH -1226.4 kJ/mol + -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 +# Range 0-300 + -Vm 26.373 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 +# deltafH 0 kJ/mol + -Vm 10.631 # thermo.com.V8.R6+.tdat +# Ref CWM89 + +Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 +# deltafH -1520.78 kJ/mol + -Vm 32.02 # gfw/density +# Ref WEP+82 + +Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 +# deltafH -2459.24 kJ/mol + -Vm 48.93 # gfw/density +# Ref WEP+82 + +TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 +# deltafH -323.883 kJ/mol + -Vm 15.37 # gfw/density +# Ref WEP+82 + +TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 +# deltafH -184.346 kJ/mol + -Vm 12.15 # gfw/density +# Ref WEP+82 + +TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 +# deltafH -514.012 kJ/mol + -Vm 37.95 # gfw/density +# Ref WEP+82 + +TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 +# deltafH -720.775 kJ/mol + -Vm 58.42 # gfw/density +# Ref WEP+82 + +TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 +# deltafH -338.304 kJ/mol + -Vm 11.46 # gfw/density +# Ref WEP+82 + +Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 +# deltafH 0 kcal/mol + -Vm 55.65 +# Ref RHF79 + +Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol +# deltafH -2556.42 kcal/mol + -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 +# Range 0-300 + -Vm 286.81 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol +# deltafH -2944.04 kcal/mol + -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 +# Range 0-350 + -Vm 272.92 +# Extrapol supcrt92 +# Ref HDN+78 + +Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol +# deltafH -1081.15 kJ/mol + -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 +# Range 0-200 + -Vm 44.89 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol +# deltafH -909.065 kJ/mol + -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 +# Range 0-200 + -Vm 26.12 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol +# deltafH -101.036 kJ/mol + -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 +# Range 0-300 + -Vm 19.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.7800 + -delta_H -1286.64 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 +# Range 0-300 + -Vm 12.49 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol +# deltafH -2197.4 kJ/mol + -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 +# Range 0-300 + -Vm 142.48 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol +# deltafH -1431 kJ/mol + -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 +# Range 0-200 + -Vm 106.12 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol +# deltafH -97.9 kJ/mol + -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 +# Range 0-300 + -Vm 18.34 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol +# deltafH -863.7 kJ/mol + -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 +# Range 0-300 + -Vm 62.62 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol +# deltafH -1018.8 kJ/mol + -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 +# Range 0-300 + -Vm 78.00 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol +# deltafH -1066.5 kJ/mol + -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 +# Range 0-300 + -Vm 125.21 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol +# deltafH -126.98 kJ/mol + -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 +# Range 0-200 + -Vm 22.01 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UN + UN + 3 H+ = NH3 + U+3 + log_k 41.7130 + -delta_H -280.437 kJ/mol +# deltafH -290 kJ/mol + -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 +# Range 0-300 + -Vm 45.85 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol +# deltafH -1351 kJ/mol + -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 +# Range 0-200 + -Vm 140.23 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol +# deltafH -3167.5 kJ/mol + -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 +# Range 0-300 + -Vm 178.88 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol +# deltafH -1533.8 kJ/mol + -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 +# Range 0-300 + -Vm 51.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol +# deltafH -1845.14 kJ/mol + -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 +# Range 0-300 + -Vm 111.61 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol +# deltafH -2751.5 kJ/mol + -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 +# Range 0-200 + -Vm 108.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol +# deltafH -1220.3 kJ/mol + -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 +# Range 0-300 + -Vm 34.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol +# deltafH -1085 kJ/mol + -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 +# Range 0-325 + -Vm 24.638 +# Extrapol Cp integration +# Ref CWM89, SSB97 match + +Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol +# deltafH -32.067 kcal/mol + -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 +# Range 0-200 + -Vm 27.697 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Wairakite + CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O + log_k 18.0762 + -delta_H -237.781 kJ/mol +# deltafH -1579.33 kcal/mol + -analytic -1.7914e1 3.2944e-3 2.2782e4 -9.0981 -1.6934e6 +# Range 0-350 + -Vm 186.87 +# Extrapol supcrt92 +# Ref HDN+78 + +Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol +# deltafH -389.59 kcal/mol + -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 +# Range 0-350 + -Vm 39.93 +# Extrapol supcrt92 +# Ref HDN+78 + +Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol +# deltafH -45.85 kcal/mol + -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 +# Range 0-350 + -Vm 23.846 +# Extrapol supcrt92 +# Ref HDN+78 + +Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol +# deltafH -266.265 kJ/mol + -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 +# Range 0-300 + -Vm 12.04 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol +# deltafH -2397.25 kcal/mol + -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 +# Range 0-200 + -Vm 264.81 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol +# deltafH -350.46 kJ/mol + -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 +# Range 0-350 + -Vm 14.338 +# Extrapol supcrt92, Cp integration +# Ref SSW+97, CWM89 match + +Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 +# Range 0-300 + -Vm 9.162 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol +# deltafH -2306.8 kJ/mol + -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 +# Range 0-200 + -Vm 144.06 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol +# deltafH -641.851 kJ/mol + -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol +# deltafH -643.281 kJ/mol + -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol +# deltafH -1636.75 kJ/mol + -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 +# Range 0-200 + -Vm 55.03 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol +# deltafH -415.09 kJ/mol + -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 +# Range 0-200 + -Vm 46.84 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol +# deltafH -370.88 kcal/mol + -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 +# Range 0-200 + -Vm 44.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol +# deltafH -982.855 kJ/mol + -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 +# Range 0-200 + -Vm 45.61 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol +# deltafH -2777.61 kJ/mol + -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 +# Range 0-200 + -Vm 130.08 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol +# deltafH -1643.69 kcal/mol + -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 +# Range 0-350 + -Vm 135.9 +# Extrapol supcrt92 +# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C + +#---------- +# 15 gases +#---------- + +C2H4(g) + C2H4 = C2H4 + log_k -2.323631 + -delta_H -3.930 kcal/mol + -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 +# Range 0-350 + -T_c 283 # K + -P_c 50.53 + -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +C2H6(g) + C2H6 = C2H6 + log_k -2.93276 + -delta_H -4.509 kcal/mol + -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 +# Range 0-350 + -T_c 305 # K + -P_c 48.16 + -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +C3H8(g) + C3H8 = C3H8 + log_k -2.876 + -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best +# Range 0-350 + -T_c 369.522 # K + -P_c 42.4924 + -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol +# deltafH -17.88 kcal/mol + -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 +# Range 0-350 + -T_c 190.6 # K + -P_c 45.40 + -Omega 0.008 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +CO(g) + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol +# deltafH -26.416 kcal/mol + -analytic -8.0849 9.2114e-3 0 0 2.0813e5 +# Range 0-350 + -T_c 133 # K + -P_c 34.54 + -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol +# deltafH -94.051 kcal/mol + -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 +# Range 0-350 + -T_c 304.25 # K + -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase + -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2(g) + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol +# deltafH 0 kcal/mol + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 +# Range 0-350 + -T_c 33.2 # K + -P_c 12.80 + -Omega 0.225 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2O(g) + H2O = H2O + log_k 1.5854 + -delta_H -43.4383 kJ/mol +# deltafH -57.935 kcal/mol + -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 +# Range 0-350 + -T_c 647.3 # K + -P_c 218.31 + -Omega 0.344 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Joh90 + +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol +# deltafH -4.931 kcal/mol + -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 +# Range 0-350 + -T_c 373.2 # K + -P_c 88.20 + -Omega 0.1 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +N2(g) + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol +# deltafH 0 kcal/mol + -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat +# Range 0-350 + -T_c 126.2 # K + -P_c 33.50 + -Omega 0.039 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol +# deltafH -11.021 kcal/mol + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 +# Range 0-350 + -T_c 405.6 # K + -P_c 111.3 + -Omega 0.25 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol +# deltafH 90.241 kJ/mol + -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 +# Range 0-300 + -T_c 180 # K + -P_c 64.64 + -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92, Cp integration +# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag + +NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol +# deltafH 33.154 kJ/mol + -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 +# Range 0-300 + -T_c 431 # K + -P_c 99.67 + -Omega 0 # Not found +# Extrapol Cp integration +# Ref WEP+82 + +O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +# Range 0-300 + -T_c 154.6 # K phreeqc.dat + -P_c 49.80 # phreeqc.dat + -Omega 0.021 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 +# deltafH 0 kcal/mol + -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 +# Range 0-300 + -T_c 430 # K + -P_c 77.67 + -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 # Ref WEP+82, Kel60 \ No newline at end of file diff --git a/database/iso.dat b/database/iso.dat index 8558cd69..c922df33 100644 --- a/database/iso.dat +++ b/database/iso.dat @@ -1,737 +1,741 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\iso.dat, 15/03/2024 15:26, 7231 lines, 260799 bytes, md5=319d28e882b25a6f83f095da65c50849 +# Created 17 May 2024 14:30:37 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat" + SOLUTION_MASTER_SPECIES -E e- 0 0 0.0 -H H3O+ -1 H 1.008 -H(0) H2 0 H -H(1) H3O+ -1 H -O H2O 0 O 16.00 -O(0) O2 0 O -O(-2) H2O 0 O -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0.0 Fe 55.847 -Fe(+2) Fe+2 0.0 Fe -Fe(+3) Fe+3 -2.0 Fe -Al Al+3 0.0 Al 26.9815 -Si H4SiO4 0.0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO2 0 HCO3 12.0111 -C(4) CO2 0 HCO3 -C(-4) CH4 0 CH4 -S SO4-2 0 S 31.972 -S(6) SO4-2 0 SO4 -S(-2) HS- 1 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N -N(+3) NO2- 0 N -N(0) N2 0 N -N(-3) NH4+ 0 N -P PO4-3 2.0 P 30.9738 -F F- 0.0 F 18.9984 -Br Br- 0.0 Br 79.904 -Alkalinity CO2 0.0 50.05 50.05 +E e- 1 0 0 +H H3O+ -1 H 1.008 +H(0) H2 0 H +H(1) H3O+ -1 H +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 O +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Al Al+3 0 Al 26.9815 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO2 0 HCO3 12.0111 +C(4) CO2 0 HCO3 +C(-4) CH4 0 CH4 +S SO4-2 0 S 31.972 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Br Br- 0 Br 79.904 +Alkalinity CO2 0 50.05 50.05 SOLUTION_SPECIES H3O+ = H3O+ - log_k 0.000 - -gamma 9.0000 0.0000 + log_k 0 + -gamma 9 0 e- = e- - log_k 0.000 + log_k 0 H2O = H2O - log_k 0.000 + log_k 0 Ca+2 = Ca+2 - log_k 0.000 - -gamma 5.0000 0.1650 + log_k 0 + -gamma 5 0.165 Mg+2 = Mg+2 - log_k 0.000 - -gamma 5.5000 0.2000 + log_k 0 + -gamma 5.5 0.2 Na+ = Na+ - log_k 0.000 - -gamma 4.0000 0.0750 + log_k 0 + -gamma 4 0.075 K+ = K+ - log_k 0.000 - -gamma 3.5000 0.0150 + log_k 0 + -gamma 3.5 0.015 Fe+2 = Fe+2 - log_k 0.000 - -gamma 6.0000 0.0000 + log_k 0 + -gamma 6 0 Al+3 = Al+3 - log_k 0.000 - -gamma 9.0000 0.0000 + log_k 0 + -gamma 9 0 H4SiO4 = H4SiO4 - log_k 0.000 + log_k 0 Cl- = Cl- - log_k 0.000 - -gamma 3.5000 0.0150 + log_k 0 + -gamma 3.5 0.015 SO4-2 = SO4-2 - log_k 0.000 - -gamma 5.0000 -0.0400 + log_k 0 + -gamma 5 -0.04 NO3- = NO3- - log_k 0.000 - -gamma 3.0000 0.0000 + log_k 0 + -gamma 3 0 PO4-3 = PO4-3 - log_k 0.000 - -gamma 4.0000 0.0000 + log_k 0 + -gamma 4 0 F- = F- - log_k 0.000 - -gamma 3.5000 0.0000 + log_k 0 + -gamma 3.5 0 Br- = Br- - log_k 0.000 - -gamma 3.0000 0.0000 + log_k 0 + -gamma 3 0 -2H2O = OH- + H3O+ - log_k -14.000 - delta_h 13.362 kcal - -analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0 - -gamma 3.5000 0.0000 +2 H2O = OH- + H3O+ + log_k -14 + delta_h 13.362 kcal + -analytic -283.971 -0.05069842 13323 102.24447 -1119669 + -gamma 3.5 0 6 H2O = O2 + 4 H3O+ + 4 e- - log_k -86.08 - delta_h 134.79 kcal + log_k -86.08 + delta_h 134.79 kcal -2 H3O+ + 2 e- = H2 + 2H2O - log_k -3.15 - delta_h -1.759 kcal +2 H3O+ + 2 e- = H2 + 2 H2O + log_k -3.15 + delta_h -1.759 kcal -CO2 + 2H2O = HCO3- + H3O+ - log_k -6.352 - delta_h 2.177 kcal - -analytic -356.3094 -0.06092 21834.37 126.8339 -1684915 +CO2 + 2 H2O = HCO3- + H3O+ + log_k -6.352 + delta_h 2.177 kcal + -analytic -356.3094 -0.06092 21834.37 126.8339 -1684915 -CO2 + 3H2O = CO3-2 + 2H3O+ - log_k -16.681 - delta_h 5.738 kcal - -analytic -464.1965 -0.09344813 26986.16 165.75951 -2248628.9 +CO2 + 3 H2O = CO3-2 + 2 H3O+ + log_k -16.681 + delta_h 5.738 kcal + -analytic -464.1965 -0.09344813 26986.16 165.75951 -2248628.9 CO3-2 + 10 H3O+ + 8 e- = CH4 + 13 H2O - log_k 41.071 - delta_h -61.039 kcal + log_k 41.071 + delta_h -61.039 kcal SO4-2 + H3O+ = HSO4- + H2O - log_k 1.988 - delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 0.0 + log_k 1.988 + delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 0 SO4-2 + 9 H3O+ + 8 e- = HS- + 13 H2O - log_k 33.65 - delta_h -60.140 kcal - -gamma 3.5000 0.0000 + log_k 33.65 + delta_h -60.14 kcal + -gamma 3.5 0 HS- + H2O = S-2 + H3O+ - log_k -12.918 - delta_h 12.1 kcal - -gamma 5.0000 0.0000 + log_k -12.918 + delta_h 12.1 kcal + -gamma 5 0 HS- + H3O+ = H2S + H2O - log_k 6.994 - delta_h -5.300 kcal - -analytic -11.17 0.02386 3279.0 + log_k 6.994 + delta_h -5.3 kcal + -analytic -11.17 0.02386 3279 -NO3- + 2 H3O+ + 2 e- = NO2- + 3H2O - log_k 28.570 - delta_h -43.760 kcal - -gamma 3.0000 0.0000 +NO3- + 2 H3O+ + 2 e- = NO2- + 3 H2O + log_k 28.57 + delta_h -43.76 kcal + -gamma 3 0 -2 NO3- + 12 H3O+ + 10e- = N2 + 18 H2O - log_k 207.080 - delta_h -312.130 kcal +2 NO3- + 12 H3O+ + 10 e- = N2 + 18 H2O + log_k 207.08 + delta_h -312.13 kcal NH4+ + H2O = NH3 + H3O+ - log_k -9.252 - delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 NO3- + 10 H3O+ + 8 e- = NH4+ + 13 H2O - log_k 119.077 - delta_h -187.055 kcal - -gamma 2.5000 0.0000 + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5 0 NH4+ + SO4-2 = NH4SO4- - log_k 1.11 + log_k 1.11 PO4-3 + H3O+ = HPO4-2 + H2O - log_k 12.346 - delta_h -3.530 kcal - -gamma 4.0000 0.0000 + log_k 12.346 + delta_h -3.53 kcal + -gamma 4 0 -PO4-3 + 2 H3O+ = H2PO4- + 2H2O - log_k 19.553 - delta_h -4.520 kcal - -gamma 4.5000 0.0000 +PO4-3 + 2 H3O+ = H2PO4- + 2 H2O + log_k 19.553 + delta_h -4.52 kcal + -gamma 4.5 0 H3O+ + F- = HF + H2O - log_k 3.18 - delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 + log_k 3.18 + delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 H3O+ + 2 F- = HF2- + H2O - log_k 3.760 - delta_h 4.550 kcal + log_k 3.76 + delta_h 4.55 kcal Ca+2 + OH- = CaOH+ - log_k -12.780 + log_k -12.78 Ca+2 + CO3-2 = CaCO3 - log_k 3.224 - delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 + log_k 3.224 + delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 #Ca+2 + HCO3- = CaHCO3+ Ca+2 + CO3-2 + H3O+ = CaHCO3+ + H2O - log_k 11.435 - delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 - -gamma 5.4000 0.0000 + log_k 11.435 + delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 5.4 0 Ca+2 + SO4-2 = CaSO4 - log_k 2.300 - delta_h 1.650 kcal + log_k 2.3 + delta_h 1.65 kcal Ca+2 + HSO4- = CaHSO4+ - log_k 1.08 + log_k 1.08 Ca+2 + PO4-3 = CaPO4- - log_k 6.459 - delta_h 3.100 kcal + log_k 6.459 + delta_h 3.1 kcal Ca+2 + HPO4-2 = CaHPO4 - log_k 2.739 - delta_h 3.3 kcal + log_k 2.739 + delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - log_k 1.408 - delta_h 3.4 kcal + log_k 1.408 + delta_h 3.4 kcal Ca+2 + F- = CaF+ - log_k 0.940 - delta_h 4.120 kcal + log_k 0.94 + delta_h 4.12 kcal Mg+2 + OH- = MgOH+ - log_k -11.440 - delta_h 15.952 kcal + log_k -11.44 + delta_h 15.952 kcal Mg+2 + CO3-2 = MgCO3 - log_k 2.98 - delta_h 2.713 kcal - -analytic 0.9910 0.00667 + log_k 2.98 + delta_h 2.713 kcal + -analytic 0.991 0.00667 Mg+2 + H3O+ + CO3-2 = MgHCO3+ + H2O - log_k 11.399 - delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + log_k 11.399 + delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 Mg+2 + SO4-2 = MgSO4 - log_k 2.370 - delta_h 4.550 kcal + log_k 2.37 + delta_h 4.55 kcal Mg+2 + PO4-3 = MgPO4- - log_k 6.589 - delta_h 3.100 kcal + log_k 6.589 + delta_h 3.1 kcal Mg+2 + HPO4-2 = MgHPO4 - log_k 2.87 + log_k 2.87 delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - log_k 1.513 + log_k 1.513 delta_h 3.4 kcal Mg+2 + F- = MgF+ - log_k 1.820 - delta_h 3.200 kcal + log_k 1.82 + delta_h 3.2 kcal Na+ + OH- = NaOH - log_k -14.180 + log_k -14.18 Na+ + CO3-2 = NaCO3- - log_k 1.270 - delta_h 8.910 kcal + log_k 1.27 + delta_h 8.91 kcal Na+ + HCO3- = NaHCO3 - log_k -0.25 + log_k -0.25 Na+ + SO4-2 = NaSO4- - log_k 0.700 - delta_h 1.120 kcal + log_k 0.7 + delta_h 1.12 kcal Na+ + HPO4-2 = NaHPO4- - log_k 0.29 + log_k 0.29 Na+ + F- = NaF - log_k -0.240 + log_k -0.24 K+ + OH- = KOH - log_k -14.460 + log_k -14.46 K+ + SO4-2 = KSO4- - log_k 0.850 - delta_h 2.250 kcal - -analytic 3.106 0.0 -673.6 + log_k 0.85 + delta_h 2.25 kcal + -analytic 3.106 0 -673.6 K+ + HPO4-2 = KHPO4- - log_k 0.29 + log_k 0.29 -Fe+2 + 2H2O = FeOH+ + H3O+ - log_k -9.500 - delta_h 13.200 kcal +Fe+2 + 2 H2O = FeOH+ + H3O+ + log_k -9.5 + delta_h 13.2 kcal Fe+2 + Cl- = FeCl+ - log_k 0.140 + log_k 0.14 Fe+2 + CO3-2 = FeCO3 - log_k 4.380 + log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - log_k 2.0 + log_k 2 Fe+2 + SO4-2 = FeSO4 - log_k 2.250 - delta_h 3.230 kcal + log_k 2.25 + delta_h 3.23 kcal Fe+2 + HSO4- = FeHSO4+ - log_k 1.08 + log_k 1.08 -Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 +Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 -Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 +Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - log_k 3.6 + log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - log_k 2.7 + log_k 2.7 Fe+2 + F- = FeF+ - log_k 1.000 + log_k 1 Fe+2 = Fe+3 + e- - log_k -13.020 - delta_h 9.680 kcal - -gamma 9.0000 0.0000 + log_k -13.02 + delta_h 9.68 kcal + -gamma 9 0 -Fe+3 + 2H2O = FeOH+2 + H3O+ - log_k -2.19 - delta_h 10.4 kcal +Fe+3 + 2 H2O = FeOH+2 + H3O+ + log_k -2.19 + delta_h 10.4 kcal -Fe+3 + 4H2O = Fe(OH)2+ + 2 H3O+ - log_k -5.67 - delta_h 17.1 kcal +Fe+3 + 4 H2O = Fe(OH)2+ + 2 H3O+ + log_k -5.67 + delta_h 17.1 kcal Fe+3 + 6 H2O = Fe(OH)3 + 3 H3O+ - log_k -12.56 - delta_h 24.8 kcal + log_k -12.56 + delta_h 24.8 kcal Fe+3 + 8 H2O = Fe(OH)4- + 4 H3O+ - log_k -21.6 - delta_h 31.9 kcal + log_k -21.6 + delta_h 31.9 kcal 2 Fe+3 + 4 H2O = Fe2(OH)2+4 + 2 H3O+ - log_k -2.95 - delta_h 13.5 kcal + log_k -2.95 + delta_h 13.5 kcal 3 Fe+3 + 8 H2O = Fe3(OH)4+5 + 4 H3O+ - log_k -6.3 - delta_h 14.3 kcal + log_k -6.3 + delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 5.6 kcal + log_k 1.48 + delta_h 5.6 kcal Fe+3 + 2 Cl- = FeCl2+ - log_k 2.13 + log_k 2.13 Fe+3 + 3 Cl- = FeCl3 - log_k 1.13 + log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - log_k 4.04 - delta_h 3.91 kcal + log_k 4.04 + delta_h 3.91 kcal Fe+3 + HSO4- = FeHSO4+2 - log_k 2.48 + log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - log_k 5.38 - delta_h 4.60 kcal + log_k 5.38 + delta_h 4.6 kcal Fe+3 + HPO4-2 = FeHPO4+ - log_k 5.43 - delta_h 5.76 kcal + log_k 5.43 + delta_h 5.76 kcal Fe+3 + H2PO4- = FeH2PO4+2 - log_k 5.43 + log_k 5.43 Fe+3 + F- = FeF+2 - log_k 6.2 - delta_h 2.7 kcal + log_k 6.2 + delta_h 2.7 kcal Fe+3 + 2 F- = FeF2+ - log_k 10.8 - delta_h 4.8 kcal + log_k 10.8 + delta_h 4.8 kcal Fe+3 + 3 F- = FeF3 - log_k 14.0 - delta_h 5.4 kcal + log_k 14 + delta_h 5.4 kcal -Al+3 + 2H2O = AlOH+2 + H3O+ - log_k -5.00 - delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 +Al+3 + 2 H2O = AlOH+2 + H3O+ + log_k -5 + delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 Al+3 + 4 H2O = Al(OH)2+ + 2 H3O+ - log_k -10.1 - delta_h 26.90 kcal - -analytic 88.500 0.0 -9391.6 -27.121 + log_k -10.1 + delta_h 26.9 kcal + -analytic 88.5 0 -9391.6 -27.121 Al+3 + 6 H2O = Al(OH)3 + 3 H3O+ - log_k -16.9 - delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + log_k -16.9 + delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 Al+3 + 8 H2O = Al(OH)4- + 4 H3O+ - log_k -22.7 - delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 + log_k -22.7 + delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 Al+3 + SO4-2 = AlSO4+ - log_k 3.5 + log_k 3.5 delta_h 2.29 kcal -Al+3 + 2SO4-2 = Al(SO4)2- - log_k 5.0 +Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 5 delta_h 3.11 kcal Al+3 + HSO4- = AlHSO4+2 - log_k 0.46 + log_k 0.46 Al+3 + F- = AlF+2 - log_k 7.000 - delta_h 1.060 kcal + log_k 7 + delta_h 1.06 kcal Al+3 + 2 F- = AlF2+ - log_k 12.700 - delta_h 1.980 kcal + log_k 12.7 + delta_h 1.98 kcal Al+3 + 3 F- = AlF3 - log_k 16.800 - delta_h 2.160 kcal + log_k 16.8 + delta_h 2.16 kcal Al+3 + 4 F- = AlF4- - log_k 19.400 - delta_h 2.200 kcal + log_k 19.4 + delta_h 2.2 kcal Al+3 + 5 F- = AlF5-2 - log_k 20.600 - delta_h 1.840 kcal + log_k 20.6 + delta_h 1.84 kcal Al+3 + 6 F- = AlF6-3 - log_k 20.600 - delta_h -1.670 kcal + log_k 20.6 + delta_h -1.67 kcal H4SiO4 + H2O = H3SiO4- + H3O+ - log_k -9.83 - delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + log_k -9.83 + delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -H4SiO4 + 2H2O= H2SiO4-2 + 2 H3O+ - log_k -23.0 - delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 +H4SiO4 + 2 H2O = H2SiO4-2 + 2 H3O+ + log_k -23 + delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 H4SiO4 + 4 H3O+ + 6 F- = SiF6-2 + 8 H2O - log_k 30.180 - delta_h -16.260 kcal + log_k 30.18 + delta_h -16.26 kcal PHASES Calcite CaCO3 = CO3-2 + Ca+2 - log_k -8.480 - delta_h -2.297 kcal - -analytic -171.9065 -0.077993 2839.319 71.595 + log_k -8.48 + delta_h -2.297 kcal + -analytic -171.9065 -0.077993 2839.319 71.595 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.090 + log_k -17.09 delta_h -9.436 kcal Siderite FeCO3 = Fe+2 + CO3-2 - log_k -10.890 - delta_h -2.480 kcal + log_k -10.89 + delta_h -2.48 kcal Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - log_k -4.580 - delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 + log_k -4.58 + delta_h -0.109 kcal + -analytic 68.2401 0 -3221.51 -25.0627 Anhydrite CaSO4 = Ca+2 + SO4-2 - log_k -4.360 - delta_h -1.710 kcal - -analytic 197.52 0.0 -8669.8 -69.835 + log_k -4.36 + delta_h -1.71 kcal + -analytic 197.52 0 -8669.8 -69.835 Hydroxyapatite - Ca5(PO4)3OH + 4 H3O+ = 5H2O + 3 HPO4-2 + 5 Ca+2 - log_k -3.421 + Ca5(PO4)3OH + 4 H3O+ = 5 H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.421 delta_h -36.155 kcal Fluorite CaF2 = Ca+2 + 2 F- - log_k -10.600 - delta_h 4.690 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + log_k -10.6 + delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 SiO2(a) SiO2 + 2 H2O = H4SiO4 - log_k -2.710 - delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + log_k -2.71 + delta_h 3.34 kcal + -analytic -0.26 0 -731 Chalcedony SiO2 + 2 H2O = H4SiO4 - log_k -3.550 - delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + log_k -3.55 + delta_h 4.72 kcal + -analytic -0.09 0 -1032 Quartz SiO2 + 2 H2O = H4SiO4 - log_k -3.980 - delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + log_k -3.98 + delta_h 5.99 kcal + -analytic 0.41 0 -1309 Gibbsite Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O - log_k 8.110 - delta_h -22.800 kcal + log_k 8.11 + delta_h -22.8 kcal Al(OH)3(a) Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O - log_k 10.800 - delta_h -26.500 kcal + log_k 10.8 + delta_h -26.5 kcal Kaolinite - Al2Si2O5(OH)4 + 6 H3O+ = 7H2O + 2 H4SiO4 + 2 Al+3 - log_k 7.435 - delta_h -35.300 kcal + Al2Si2O5(OH)4 + 6 H3O+ = 7 H2O + 2 H4SiO4 + 2 Al+3 + log_k 7.435 + delta_h -35.3 kcal Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - log_k -18.002 + log_k -18.002 delta_h 25.896 kcal Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - log_k -19.714 - delta_h 11.580 kcal + log_k -19.714 + delta_h 11.58 kcal K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - log_k -20.573 - delta_h 30.820 kcal + log_k -20.573 + delta_h 30.82 kcal K-mica - KAl3Si3O10(OH)2 + 10 H3O+ = K+ + 3 Al+3 + 3 H4SiO4 + 10H2O - log_k 12.703 + KAl3Si3O10(OH)2 + 10 H3O+ = K+ + 3 Al+3 + 3 H4SiO4 + 10 H2O + log_k 12.703 delta_h -59.376 kcal Chlorite(14A) - Mg5Al2Si3O10(OH)8 + 16 H3O+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 22H2O - log_k 68.38 + Mg5Al2Si3O10(OH)8 + 16 H3O+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 22 H2O + log_k 68.38 delta_h -151.494 kcal Ca-Montmorillonite - Ca0.165Al2.33Si3.67O10(OH)2 + 14 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H3O+ - log_k -45.027 - delta_h 58.373 kcal + Ca0.165Al2.33Si3.67O10(OH)2 + 14 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H3O+ + log_k -45.027 + delta_h 58.373 kcal Talc - Mg3Si4O10(OH)2 + 4 H2O + 6 H3O+ = 3 Mg+2 + 4 H4SiO4 + 6H2O - log_k 21.399 + Mg3Si4O10(OH)2 + 4 H2O + 6 H3O+ = 3 Mg+2 + 4 H4SiO4 + 6 H2O + log_k 21.399 delta_h -46.352 kcal Illite - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 12.4H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H3O+ - log_k -40.267 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 12.4 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H3O+ + log_k -40.267 delta_h 54.684 kcal Chrysotile - Mg3Si2O5(OH)4 + 6 H3O+ = 7H2O + 2 H4SiO4 + 3 Mg+2 - log_k 32.200 - delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 + Mg3Si2O5(OH)4 + 6 H3O+ = 7 H2O + 2 H4SiO4 + 3 Mg+2 + log_k 32.2 + delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O - log_k 15.760 - delta_h -10.700 kcal + Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + 4 H2O + log_k 15.76 + delta_h -10.7 kcal Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O - log_k 18.660 + Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + 4 H2O + log_k 18.66 Hematite Fe2O3 + 6 H3O+ = 2 Fe+3 + 9 H2O - log_k -4.008 + log_k -4.008 delta_h -30.845 kcal Goethite FeOOH + 3 H3O+ = Fe+3 + 5 H2O - log_k -1.000 - delta_h -14.48 kcal + log_k -1 + delta_h -14.48 kcal Fe(OH)3(a) Fe(OH)3 + 3 H3O+ = Fe+3 + 6 H2O - log_k 4.891 + log_k 4.891 Pyrite - FeS2 + 2H3O+ + 2e- = Fe+2 + 2HS- + 2H2O - log_k -18.479 - delta_h 11.300 kcal + FeS2 + 2 H3O+ + 2 e- = Fe+2 + 2 HS- + 2 H2O + log_k -18.479 + delta_h 11.3 kcal FeS(ppt) FeS + H3O+ = Fe+2 + HS- + H2O - log_k -3.915 + log_k -3.915 Mackinawite FeS + H3O+ = Fe+2 + HS- + H2O - log_k -4.648 + log_k -4.648 Sulfur - S + 2 H3O+ + 2e- = H2S + 2H2O - log_k 4.882 + S + 2 H3O+ + 2 e- = H2S + 2 H2O + log_k 4.882 delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - log_k -36.000 + log_k -36 Halite - NaCl = Na+ + Cl- - log_k 1.582 + NaCl = Na+ + Cl- + log_k 1.582 delta_h 0.918 kcal CO2(g) CO2(g) = CO2 - log_k -1.468 - delta_h -4.776 kcal - -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + log_k -1.468 + delta_h -4.776 kcal + -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365 O2(g) O2 = O2 # log_k -2.960 # delta_h -1.844 kcal # log K from llnl.dat Dec 8, 2010 - log_k -2.8983 - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + log_k -2.8983 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 H2(g) H2 = H2 - log_k -3.150 - delta_h -1.759 kcal + log_k -3.15 + delta_h -1.759 kcal H2O(g) H2O = H2O - log_k 1.51 - delta_h -44.03 kJ + log_k 1.51 + delta_h -44.03 kJ N2(g) N2 = N2 - log_k -3.260 - delta_h -1.358 kcal + log_k -3.26 + delta_h -1.358 kcal H2S(g) H2S = H2S - log_k -0.997 - delta_h -4.570 kcal + log_k -0.997 + delta_h -4.57 kcal CH4(g) CH4 = CH4 - log_k -2.860 - delta_h -3.373 kcal + log_k -2.86 + delta_h -3.373 kcal NH3(g) NH3 = NH3 - log_k 1.770 - delta_h -8.170 kcal + log_k 1.77 + delta_h -8.17 kcal Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - log_k -2.209 - delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + log_k -2.209 + delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 Alunite - KAl3(SO4)2(OH)6 + 6 H3O+ = K+ + 3 Al+3 + 2 SO4-2 + 12H2O - log_k -1.400 - delta_h -50.250 kcal + KAl3(SO4)2(OH)6 + 6 H3O+ = K+ + 3 Al+3 + 2 SO4-2 + 12 H2O + log_k -1.4 + delta_h -50.25 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H3O+ = 3 Fe+3 + 12 H2O + K+ + 2 SO4-2 - log_k -9.210 - delta_h -31.280 kcal + log_k -9.21 + delta_h -31.28 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 - -gamma 4.0 0.075 + log_k 0 + -gamma 4 0.075 K+ + X- = KX - log_k 0.7 - -gamma 3.5 0.015 - delta_h -4.3 # Jardine & Sparks, 1984 + log_k 0.7 + -gamma 3.5 0.015 + delta_h -4.3 # Jardine & Sparks, 1984 NH4+ + X- = NH4X - log_k 0.6 - -gamma 2.5 0.0 - delta_h -2.4 # Laudelout et al., 1968 + log_k 0.6 + -gamma 2.5 0 + delta_h -2.4 # Laudelout et al., 1968 - Ca+2 + 2X- = CaX2 - log_k 0.8 - -gamma 5.0 0.165 - delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + log_k 0.8 + -gamma 5 0.165 + delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - log_k 0.6 - -gamma 5.5 0.2 - delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + log_k 0.6 + -gamma 5.5 0.2 + delta_h 7.4 # Laudelout et al., 1968 - Fe+2 + 2X- = FeX2 - log_k 0.44 - -gamma 6.0 0.0 + Fe+2 + 2 X- = FeX2 + log_k 0.44 + -gamma 6 0 - Al+3 + 3X- = AlX3 - log_k 0.41 - -gamma 9.0 0.0 + Al+3 + 3 X- = AlX3 + log_k 0.41 + -gamma 9 0 - AlOH+2 + 2X- = AlOHX2 - log_k 0.89 - -gamma 0.0 0.0 + AlOH+2 + 2 X- = AlOHX2 + log_k 0.89 + -gamma 0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from @@ -743,24 +747,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H3O+ = Hfo_sOH2+ + H2O - log_k 7.29 # = pKa1,int + Hfo_sOH + H3O+ = Hfo_sOH2+ + H2O + log_k 7.29 # = pKa1,int Hfo_sOH + H2O = Hfo_sO- + H3O+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H3O+ = Hfo_wOH2+ + H2O - log_k 7.29 # = pKa1,int + Hfo_wOH + H3O+ = Hfo_wOH2+ + H2O + log_k 7.29 # = pKa1,int Hfo_wOH + H2O = Hfo_wO- + H3O+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### # CATIONS # @@ -770,7 +774,7 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 + H2O = Hfo_wOCa+ + H3O+ log_k -5.85 @@ -789,12 +793,12 @@ SURFACE_SPECIES # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. Hfo_sOH + Fe+2 + H2O = Hfo_sOFe+ + H3O+ - log_k -0.95 + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 + H2O = Hfo_wOFe+ + H3O+ log_k -2.98 - Hfo_wOH + Fe+2 + 3H2O = Hfo_wOFeOH + 2H3O+ + Hfo_wOH + Fe+2 + 3 H2O = Hfo_wOFeOH + 2 H3O+ log_k -11.55 ############################################### @@ -804,38 +808,38 @@ SURFACE_SPECIES # Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3 H3O+ = Hfo_wH2PO4 + 4H2O - log_k 31.29 + Hfo_wOH + PO4-3 + 3 H3O+ = Hfo_wH2PO4 + 4 H2O + log_k 31.29 - Hfo_wOH + PO4-3 + 2 H3O+ = Hfo_wHPO4- + 3H2O - log_k 25.39 + Hfo_wOH + PO4-3 + 2 H3O+ = Hfo_wHPO4- + 3 H2O + log_k 25.39 - Hfo_wOH + PO4-3 + H3O+ = Hfo_wPO4-2 + 2H2O - log_k 17.72 + Hfo_wOH + PO4-3 + H3O+ = Hfo_wPO4-2 + 2 H2O + log_k 17.72 # # Anions from table 10.7 # # Sulfate - Hfo_wOH + SO4-2 + H3O+ = Hfo_wSO4- + 2H2O - log_k 7.78 + Hfo_wOH + SO4-2 + H3O+ = Hfo_wSO4- + 2 H2O + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # # Derived constants table 10.10 # - Hfo_wOH + F- + H3O+ = Hfo_wF + 2H2O - log_k 8.7 + Hfo_wOH + F- + H3O+ = Hfo_wF + 2 H2O + log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 + log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # # Hfo_wOH + CO3-2 + H3O+ = Hfo_wCO3- + 2H2O # log_k 12.56 -# +# # Hfo_wOH + CO3-2 + 2 H3O+= Hfo_wHCO3 + 3 H2O # log_k 20.62 @@ -850,641 +854,641 @@ SURFACE_SPECIES ############################################################################################### SOLUTION_MASTER_SPECIES ############################################################################################### -D D2O 0 D 2 -D(1) D2O 0 D -D(0) HD 0 D -T HTO 0 T 3 -T(1) HTO 0 T -T(0) HT 0 T -[18O] H2[18O] 0 [18O] 18 -[18O](-2) H2[18O] 0 [18O] 18 -[18O](0) O[18O] 0 [18O] 18 -[13C] [13C]O2 0 [13C] 13 -[13C](4) [13C]O2 0 [13C] -[13C](-4) [13C]H4 0 [13C] -[14C] [14C]O2 0 [14C] 14 -[14C](4) [14C]O2 0 [14C] -[14C](-4) [14C]H4 0 [14C] -[34S] [34S]O4-2 0 [34S] 33.967 -[34S](6) [34S]O4-2 0 [34S] -[34S](-2) H[34S]- 0 [34S] -[15N] [15N]O3- 0 [15N] 15.00010897312 -[15N](5) [15N]O3- 0 [15N] -[15N](3) [15N]O2- 0 [15N] -[15N](0) N[15N] 0 [15N] -[15N](-3) [15N]H4+ 0 [15N] +D D2O 0 D 2 +D(1) D2O 0 D +D(0) HD 0 D +T HTO 0 T 3 +T(1) HTO 0 T +T(0) HT 0 T +[18O] H2[18O] 0 [18O] 18 +[18O](-2) H2[18O] 0 [18O] 18 +[18O](0) O[18O] 0 [18O] 18 +[13C] [13C]O2 0 [13C] 13 +[13C](4) [13C]O2 0 [13C] +[13C](-4) [13C]H4 0 [13C] +[14C] [14C]O2 0 [14C] 14 +[14C](4) [14C]O2 0 [14C] +[14C](-4) [14C]H4 0 [14C] +[34S] [34S]O4-2 0 [34S] 33.967 +[34S](6) [34S]O4-2 0 [34S] +[34S](-2) H[34S]- 0 [34S] +[15N] [15N]O3- 0 [15N] 15.00010897312 +[15N](5) [15N]O3- 0 [15N] +[15N](3) [15N]O2- 0 [15N] +[15N](0) N[15N] 0 [15N] +[15N](-3) [15N]H4+ 0 [15N] ############################################################################################### ISOTOPES ############################################################################################### H - -isotope D permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) - -isotope T TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 + -isotope D permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) + -isotope T TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 H(0) - -isotope D(0) permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) - -isotope T(0) TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 + -isotope D(0) permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) + -isotope T(0) TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 # 1 THO in 10^18 H2O # -isotope T pCi/L 3.125e-18 # #1e-18/3.2 = T/mol H2O -C - -isotope [13C] permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite +C + -isotope [13C] permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite # Chang and Li, 1990, Chinese Science Bulletin - -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite # Chang and Li, 1990, Chinese Science Bulletin - -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite - -isotope [14C] pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon - -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [14C] pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) - -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon -C(4) - -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon +C(4) + -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite # Chang and Li, 1990, Chinese Science Bulletin - -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) -C(-4) - -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite - -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon +C(-4) + -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon # 14C calculation # # lambda = ln(2)/(5730 yrs * 3.15576e7 sec/yr) - # mole/g carbon = -(dn/dt)/lambda = 0.226 dps / 3.8332476e-12 / 6.022136736e23 + # mole/g carbon = -(dn/dt)/lambda = 0.226 dps / 3.8332476e-12 / 6.022136736e23 # mole C/g C NBS Oxalic Acid with 13C = -19.3: 0.08325783313 # mole 14C/mol Modern Carbon mol/g carbon/ (mole C/g C) = 1.175887709e-12 # O - -isotope [18O] permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) - -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) + -isotope [18O] permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) + -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) O(0) - -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) + -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) S # Coplen and others, 2002 - -isotope [34S] permil 0.04416264 # VCDT, Vienna Canyon Diablo Troilite - -isotope [34S](6) permil 0.04416264 # VCDT - -isotope [34S](-2) permil 0.04416264 # VCDT + -isotope [34S] permil 0.04416264 # VCDT, Vienna Canyon Diablo Troilite + -isotope [34S](6) permil 0.04416264 # VCDT + -isotope [34S](-2) permil 0.04416264 # VCDT S(6) - -isotope [34S](6) permil 0.04416264 # VCDT + -isotope [34S](6) permil 0.04416264 # VCDT S(-2) - -isotope [34S](-2) permil 0.04416264 # VCDT + -isotope [34S](-2) permil 0.04416264 # VCDT N # Coplen and others, 2002 - -isotope [15N] permil 0.003676867 # Air - -isotope [15N](5) permil 0.003676867 # Air - -isotope [15N](3) permil 0.003676867 # Air - -isotope [15N](0) permil 0.003676867 # Air - -isotope [15N](-3) permil 0.003676867 # Air + -isotope [15N] permil 0.003676867 # Air + -isotope [15N](5) permil 0.003676867 # Air + -isotope [15N](3) permil 0.003676867 # Air + -isotope [15N](0) permil 0.003676867 # Air + -isotope [15N](-3) permil 0.003676867 # Air N(5) - -isotope [15N](5) permil 0.003676867 # Air + -isotope [15N](5) permil 0.003676867 # Air N(3) - -isotope [15N](3) permil 0.003676867 # Air + -isotope [15N](3) permil 0.003676867 # Air N(0) - -isotope [15N](0) permil 0.003676867 # Air + -isotope [15N](0) permil 0.003676867 # Air N(-3) - -isotope [15N](-3) permil 0.003676867 # Air + -isotope [15N](-3) permil 0.003676867 # Air ############################################################################################### ISOTOPE_RATIOS ############################################################################################### # # Total aqueous ratios # - R(D) D - R(T) T - R(18O) [18O] - R(13C) [13C] - R(14C) [14C] - R(15N) [15N] - R(34S) [34S] + R(D) D + R(T) T + R(18O) [18O] + R(13C) [13C] + R(14C) [14C] + R(15N) [15N] + R(34S) [34S] # H2O(l) ratios - R(D)_H2O(l) D - R(T)_H2O(l) T - R(18O)_H2O(l) [18O] + R(D)_H2O(l) D + R(T)_H2O(l) T + R(18O)_H2O(l) [18O] # OH- ratios - R(D)_OH- D - R(T)_OH- T - R(18O)_OH- [18O] + R(D)_OH- D + R(T)_OH- T + R(18O)_OH- [18O] # H3O+ ratios - R(D)_H3O+ D - R(T)_H3O+ T - R(18O)_H3O+ [18O] + R(D)_H3O+ D + R(T)_H3O+ T + R(18O)_H3O+ [18O] # O2(aq) ratios - R(18O)_O2(aq) [18O] + R(18O)_O2(aq) [18O] # H2(aq) ratios - R(D)_H2(aq) D - R(T)_H2(aq) T + R(D)_H2(aq) D + R(T)_H2(aq) T # CO2(aq) ratios - R(13C)_CO2(aq) [13C] - R(14C)_CO2(aq) [14C] - R(18O)_CO2(aq) [18O] + R(13C)_CO2(aq) [13C] + R(14C)_CO2(aq) [14C] + R(18O)_CO2(aq) [18O] # HCO3- ratios - R(D)_HCO3- D - R(T)_HCO3- T - R(18O)_HCO3- [18O] - R(13C)_HCO3- [13C] - R(14C)_HCO3- [14C] + R(D)_HCO3- D + R(T)_HCO3- T + R(18O)_HCO3- [18O] + R(13C)_HCO3- [13C] + R(14C)_HCO3- [14C] # CO3-2 ratios - R(18O)_CO3-2 [18O] - R(13C)_CO3-2 [13C] - R(14C)_CO3-2 [14C] + R(18O)_CO3-2 [18O] + R(13C)_CO3-2 [13C] + R(14C)_CO3-2 [14C] # CH4(aq) ratios - R(D)_CH4(aq) D - R(T)_CH4(aq) T - R(13C)_CH4(aq) [13C] - R(14C)_CH4(aq) [14C] + R(D)_CH4(aq) D + R(T)_CH4(aq) T + R(13C)_CH4(aq) [13C] + R(14C)_CH4(aq) [14C] # SO4-2 ratios - R(34S)_SO4-2 [34S] + R(34S)_SO4-2 [34S] # HSO4- ratios - R(D)_HSO4- D - R(T)_HSO4- T - R(34S)_HSO4- [34S] + R(D)_HSO4- D + R(T)_HSO4- T + R(34S)_HSO4- [34S] # S-2 ratios - R(34S)_S-2 [34S] + R(34S)_S-2 [34S] # HS- ratios - R(D)_HS- D - R(T)_HS- T - R(34S)_HS- [34S] + R(D)_HS- D + R(T)_HS- T + R(34S)_HS- [34S] # H2S ratios - R(D)_H2S(aq) D - R(T)_H2S(aq) T - R(34S)_H2S(aq) [34S] + R(D)_H2S(aq) D + R(T)_H2S(aq) T + R(34S)_H2S(aq) [34S] # NO3- ratios - R(15N)_NO3- [15N] + R(15N)_NO3- [15N] # NO2- ratios - R(15N)_NO2- [15N] + R(15N)_NO2- [15N] # N2(aq) ratios - R(15N)_N2(aq) [15N] + R(15N)_N2(aq) [15N] # NH3(aq) ratios - R(D)_NH3(aq) D - R(T)_NH3(aq) T - R(15N)_NH3(aq) [15N] + R(D)_NH3(aq) D + R(T)_NH3(aq) T + R(15N)_NH3(aq) [15N] # NH4+ ratios - R(D)_NH4+ D - R(T)_NH4+ T - R(15N)_NH4+ [15N] + R(D)_NH4+ D + R(T)_NH4+ T + R(15N)_NH4+ [15N] # # Ratios for minerals and gases # # H2O(g) ratios - R(D)_H2O(g) D - R(T)_H2O(g) T - R(18O)_H2O(g) [18O] + R(D)_H2O(g) D + R(T)_H2O(g) T + R(18O)_H2O(g) [18O] # O2(g) ratios - R(18O)_O2(g) [18O] + R(18O)_O2(g) [18O] # H2(g) ratios - R(D)_H2(g) D - R(T)_H2(g) T + R(D)_H2(g) D + R(T)_H2(g) T # CO2(g) ratios - R(18O)_CO2(g) [18O] - R(13C)_CO2(g) [13C] - R(14C)_CO2(g) [14C] + R(18O)_CO2(g) [18O] + R(13C)_CO2(g) [13C] + R(14C)_CO2(g) [14C] # Calcite ratios - R(18O)_Calcite [18O] - R(13C)_Calcite [13C] - R(14C)_Calcite [14C] + R(18O)_Calcite [18O] + R(13C)_Calcite [13C] + R(14C)_Calcite [14C] # Pyrite ratios - R(34S)_Pyrite [34S] + R(34S)_Pyrite [34S] # CH4(g) ratios - R(D)_CH4(g) D - R(T)_CH4(g) T - R(13C)_CH4(g) [13C] - R(14C)_CH4(g) [14C] + R(D)_CH4(g) D + R(T)_CH4(g) T + R(13C)_CH4(g) [13C] + R(14C)_CH4(g) [14C] # H2S(g) ratios - R(D)_H2S(g) D - R(T)_H2S(g) T - R(34S)_H2S(g) [34S] + R(D)_H2S(g) D + R(T)_H2S(g) T + R(34S)_H2S(g) [34S] # Gypsum ratios - R(34S)_Gypsum [34S] + R(34S)_Gypsum [34S] # Anhydrite ratios - R(34S)_Anhydrite [34S] + R(34S)_Anhydrite [34S] # N2(g) ratios - R(15N)_N2(g) [15N] + R(15N)_N2(g) [15N] # NH3(g) ratios - R(D)_NH3(g) D - R(T)_NH3(g) T - R(15N)_NH3(g) [15N] + R(D)_NH3(g) D + R(T)_NH3(g) T + R(15N)_NH3(g) [15N] ISOTOPE_ALPHAS # OH- - Alpha_D_OH-/H2O(l) Log_alpha_D_OH-/H2O(l) - Alpha_T_OH-/H2O(l) Log_alpha_T_OH-/H2O(l) - Alpha_18O_OH-/H2O(l) Log_alpha_18O_OH-/H2O(l) + Alpha_D_OH-/H2O(l) Log_alpha_D_OH-/H2O(l) + Alpha_T_OH-/H2O(l) Log_alpha_T_OH-/H2O(l) + Alpha_18O_OH-/H2O(l) Log_alpha_18O_OH-/H2O(l) # H3O+ - Alpha_D_H3O+/H2O(l) Log_alpha_D_H3O+/H2O(l) - Alpha_T_H3O+/H2O(l) Log_alpha_T_H3O+/H2O(l) - Alpha_18O_H3O+/H2O(l) Log_alpha_18O_H3O+/H2O(l) + Alpha_D_H3O+/H2O(l) Log_alpha_D_H3O+/H2O(l) + Alpha_T_H3O+/H2O(l) Log_alpha_T_H3O+/H2O(l) + Alpha_18O_H3O+/H2O(l) Log_alpha_18O_H3O+/H2O(l) # O2(aq) - Alpha_18O_O2(aq)/H2O(l) Log_alpha_18O_O2(aq)/H2O(l) + Alpha_18O_O2(aq)/H2O(l) Log_alpha_18O_O2(aq)/H2O(l) # H2(aq) - Alpha_D_H2(aq)/H2O(l) Log_alpha_D_H2(aq)/H2O(l) - Alpha_T_H2(aq)/H2O(l) Log_alpha_T_H2(aq)/H2O(l) + Alpha_D_H2(aq)/H2O(l) Log_alpha_D_H2(aq)/H2O(l) + Alpha_T_H2(aq)/H2O(l) Log_alpha_T_H2(aq)/H2O(l) # CO2(aq) - Alpha_18O_CO2(aq)/H2O(l) Log_alpha_18O_CO2(aq)/H2O(l) - Alpha_13C_CO2(aq)/CO2(g) Log_alpha_13C_CO2(aq)/CO2(g) - Alpha_14C_CO2(aq)/CO2(g) Log_alpha_14C_CO2(aq)/CO2(g) + Alpha_18O_CO2(aq)/H2O(l) Log_alpha_18O_CO2(aq)/H2O(l) + Alpha_13C_CO2(aq)/CO2(g) Log_alpha_13C_CO2(aq)/CO2(g) + Alpha_14C_CO2(aq)/CO2(g) Log_alpha_14C_CO2(aq)/CO2(g) # HCO3- - Alpha_D_HCO3-/H2O(l) Log_alpha_D_HCO3-/H2O(l) - Alpha_T_HCO3-/H2O(l) Log_alpha_T_HCO3-/H2O(l) - Alpha_18O_HCO3-/H2O(l) Log_alpha_18O_HCO3-/H2O(l) - Alpha_13C_HCO3-/CO2(aq) Log_alpha_13C_HCO3-/CO2(aq) - Alpha_14C_HCO3-/CO2(aq) Log_alpha_14C_HCO3-/CO2(aq) - Alpha_13C_HCO3-/CO2(g) Log_alpha_13C_HCO3-/CO2(g) - Alpha_14C_HCO3-/CO2(g) Log_alpha_14C_HCO3-/CO2(g) + Alpha_D_HCO3-/H2O(l) Log_alpha_D_HCO3-/H2O(l) + Alpha_T_HCO3-/H2O(l) Log_alpha_T_HCO3-/H2O(l) + Alpha_18O_HCO3-/H2O(l) Log_alpha_18O_HCO3-/H2O(l) + Alpha_13C_HCO3-/CO2(aq) Log_alpha_13C_HCO3-/CO2(aq) + Alpha_14C_HCO3-/CO2(aq) Log_alpha_14C_HCO3-/CO2(aq) + Alpha_13C_HCO3-/CO2(g) Log_alpha_13C_HCO3-/CO2(g) + Alpha_14C_HCO3-/CO2(g) Log_alpha_14C_HCO3-/CO2(g) # CO3-2 - Alpha_18O_CO3-2/H2O(l) Log_alpha_18O_CO3-2/H2O(l) - Alpha_13C_CO3-2/CO2(aq) Log_alpha_13C_CO3-2/CO2(aq) - Alpha_14C_CO3-2/CO2(aq) Log_alpha_14C_CO3-2/CO2(aq) - Alpha_13C_CO3-2/CO2(g) Log_alpha_13C_CO3-2/CO2(g) - Alpha_14C_CO3-2/CO2(g) Log_alpha_14C_CO3-2/CO2(g) + Alpha_18O_CO3-2/H2O(l) Log_alpha_18O_CO3-2/H2O(l) + Alpha_13C_CO3-2/CO2(aq) Log_alpha_13C_CO3-2/CO2(aq) + Alpha_14C_CO3-2/CO2(aq) Log_alpha_14C_CO3-2/CO2(aq) + Alpha_13C_CO3-2/CO2(g) Log_alpha_13C_CO3-2/CO2(g) + Alpha_14C_CO3-2/CO2(g) Log_alpha_14C_CO3-2/CO2(g) # CH4(aq) - Alpha_D_CH4(aq)/H2O(l) Log_alpha_D_CH4(aq)/H2O(l) - Alpha_T_CH4(aq)/H2O(l) Log_alpha_T_CH4(aq)/H2O(l) - Alpha_13C_CH4(aq)/CO2(aq) Log_alpha_13C_CH4(aq)/CO2(aq) - Alpha_14C_CH4(aq)/CO2(aq) Log_alpha_14C_CH4(aq)/CO2(aq) + Alpha_D_CH4(aq)/H2O(l) Log_alpha_D_CH4(aq)/H2O(l) + Alpha_T_CH4(aq)/H2O(l) Log_alpha_T_CH4(aq)/H2O(l) + Alpha_13C_CH4(aq)/CO2(aq) Log_alpha_13C_CH4(aq)/CO2(aq) + Alpha_14C_CH4(aq)/CO2(aq) Log_alpha_14C_CH4(aq)/CO2(aq) # HSO4- - Alpha_D_HSO4-/H2O(l) Log_alpha_D_HSO4-/H2O(l) - Alpha_T_HSO4-/H2O(l) Log_alpha_T_HSO4-/H2O(l) - Alpha_34S_HSO4-/SO4-2 Log_alpha_34S_HSO4-/SO4-2 + Alpha_D_HSO4-/H2O(l) Log_alpha_D_HSO4-/H2O(l) + Alpha_T_HSO4-/H2O(l) Log_alpha_T_HSO4-/H2O(l) + Alpha_34S_HSO4-/SO4-2 Log_alpha_34S_HSO4-/SO4-2 # S-2 - Alpha_34S_S-2/HS- Log_alpha_34S_S-2/HS- + Alpha_34S_S-2/HS- Log_alpha_34S_S-2/HS- # HS- - Alpha_D_HS-/H2O(l) Log_alpha_D_HS-/H2O(l) - Alpha_T_HS-/H2O(l) Log_alpha_T_HS-/H2O(l) - Alpha_34S_HS-/SO4-2 Log_alpha_34S_HS-/SO4-2 + Alpha_D_HS-/H2O(l) Log_alpha_D_HS-/H2O(l) + Alpha_T_HS-/H2O(l) Log_alpha_T_HS-/H2O(l) + Alpha_34S_HS-/SO4-2 Log_alpha_34S_HS-/SO4-2 # H2S - Alpha_D_H2S(aq)/H2O(l) Log_alpha_D_H2S(aq)/H2O(l) - Alpha_T_H2S(aq)/H2O(l) Log_alpha_T_H2S(aq)/H2O(l) - Alpha_34S_H2S(aq)/HS- Log_alpha_34S_H2S(aq)/HS- + Alpha_D_H2S(aq)/H2O(l) Log_alpha_D_H2S(aq)/H2O(l) + Alpha_T_H2S(aq)/H2O(l) Log_alpha_T_H2S(aq)/H2O(l) + Alpha_34S_H2S(aq)/HS- Log_alpha_34S_H2S(aq)/HS- # NO2- - Alpha_15N_NO2-/NO3- Log_alpha_15N_NO2-/NO3- + Alpha_15N_NO2-/NO3- Log_alpha_15N_NO2-/NO3- # N2(aq) - Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3- + Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3- # NH3(aq) - Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l) - Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l) - Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3- + Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l) + Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l) + Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3- # NH4+ - Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l) - Alpha_T_NH4+/H2O(l) Log_alpha_T_NH4+/H2O(l) - Alpha_15N_NH4+/NH3(aq) Log_alpha_15N_NH4+/NH3(aq) + Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l) + Alpha_T_NH4+/H2O(l) Log_alpha_T_NH4+/H2O(l) + Alpha_15N_NH4+/NH3(aq) Log_alpha_15N_NH4+/NH3(aq) # H2O(g) - Alpha_D_H2O(g)/H2O(l) Log_alpha_D_H2O(g)/H2O(l) - Alpha_T_H2O(g)/H2O(l) Log_alpha_T_H2O(g)/H2O(l) - Alpha_18O_H2O(g)/H2O(l) Log_alpha_18O_H2O(g)/H2O(l) + Alpha_D_H2O(g)/H2O(l) Log_alpha_D_H2O(g)/H2O(l) + Alpha_T_H2O(g)/H2O(l) Log_alpha_T_H2O(g)/H2O(l) + Alpha_18O_H2O(g)/H2O(l) Log_alpha_18O_H2O(g)/H2O(l) # O2(g) - Alpha_18O_O2(g)/H2O(l) Log_alpha_18O_O2(g)/H2O(l) #? + Alpha_18O_O2(g)/H2O(l) Log_alpha_18O_O2(g)/H2O(l) #? # H2(g) - Alpha_D_H2(g)/H2O(l) Log_alpha_D_H2(g)/H2O(l) #? - Alpha_T_H2(g)/H2O(l) Log_alpha_T_H2(g)/H2O(l) #? + Alpha_D_H2(g)/H2O(l) Log_alpha_D_H2(g)/H2O(l) #? + Alpha_T_H2(g)/H2O(l) Log_alpha_T_H2(g)/H2O(l) #? # CO2(g) - Alpha_18O_CO2(g)/H2O(l) Log_alpha_18O_CO2(g)/H2O(l) - Alpha_13C_CO2(g)/CO2(aq) Log_alpha_13C_CO2(g)/CO2(aq) - Alpha_14C_CO2(g)/CO2(aq) Log_alpha_14C_CO2(g)/CO2(aq) + Alpha_18O_CO2(g)/H2O(l) Log_alpha_18O_CO2(g)/H2O(l) + Alpha_13C_CO2(g)/CO2(aq) Log_alpha_13C_CO2(g)/CO2(aq) + Alpha_14C_CO2(g)/CO2(aq) Log_alpha_14C_CO2(g)/CO2(aq) # Calcite - Alpha_18O_Calcite/H2O(l) Log_alpha_18O_Calcite/H2O(l) - Alpha_13C_Calcite/CO2(aq) Log_alpha_13C_Calcite/CO2(aq) - Alpha_13C_Calcite/CO2(g) Log_alpha_13C_Calcite/CO2(g) - Alpha_14C_Calcite/CO2(aq) Log_alpha_14C_Calcite/CO2(aq) - Alpha_14C_Calcite/CO2(g) Log_alpha_14C_Calcite/CO2(g) + Alpha_18O_Calcite/H2O(l) Log_alpha_18O_Calcite/H2O(l) + Alpha_13C_Calcite/CO2(aq) Log_alpha_13C_Calcite/CO2(aq) + Alpha_13C_Calcite/CO2(g) Log_alpha_13C_Calcite/CO2(g) + Alpha_14C_Calcite/CO2(aq) Log_alpha_14C_Calcite/CO2(aq) + Alpha_14C_Calcite/CO2(g) Log_alpha_14C_Calcite/CO2(g) # Pyrite - Alpha_34S_Pyrite/HS- Log_alpha_34S_Pyrite/HS- + Alpha_34S_Pyrite/HS- Log_alpha_34S_Pyrite/HS- # CH4(g) - Alpha_D_CH4(g)/H2O(l) Log_alpha_D_CH4(g)/H2O(l) - Alpha_T_CH4(g)/H2O(l) Log_alpha_T_CH4(g)/H2O(l) - Alpha_13C_CH4(g)/CO2(aq) Log_alpha_13C_CH4(g)/CO2(aq) #? - Alpha_14C_CH4(g)/CO2(aq) Log_alpha_14C_CH4(g)/CO2(aq) #? + Alpha_D_CH4(g)/H2O(l) Log_alpha_D_CH4(g)/H2O(l) + Alpha_T_CH4(g)/H2O(l) Log_alpha_T_CH4(g)/H2O(l) + Alpha_13C_CH4(g)/CO2(aq) Log_alpha_13C_CH4(g)/CO2(aq) #? + Alpha_14C_CH4(g)/CO2(aq) Log_alpha_14C_CH4(g)/CO2(aq) #? # H2S(g) - Alpha_D_H2S(g)/H2S(aq) Log_alpha_D_H2S(g)/H2S(aq) - Alpha_T_H2S(g)/H2S(aq) Log_alpha_T_H2S(g)/H2S(aq) - Alpha_34S_H2S(g)/H2S(aq) Log_alpha_34S_H2S(g)/H2S(aq) + Alpha_D_H2S(g)/H2S(aq) Log_alpha_D_H2S(g)/H2S(aq) + Alpha_T_H2S(g)/H2S(aq) Log_alpha_T_H2S(g)/H2S(aq) + Alpha_34S_H2S(g)/H2S(aq) Log_alpha_34S_H2S(g)/H2S(aq) # Gypsum - Alpha_34S_Gypsum/SO4-2 Log_alpha_34S_Gypsum/SO4-2 + Alpha_34S_Gypsum/SO4-2 Log_alpha_34S_Gypsum/SO4-2 # Anhydrite - Alpha_34S_Anhydrite/SO4-2 Log_alpha_34S_Anhydrite/SO4-2 + Alpha_34S_Anhydrite/SO4-2 Log_alpha_34S_Anhydrite/SO4-2 # N2(g) - Alpha_15N_N2(g)/N2(aq) Log_alpha_15N_N2(g)/N2(aq) + Alpha_15N_N2(g)/N2(aq) Log_alpha_15N_N2(g)/N2(aq) # NH3(g) - Alpha_D_NH3(g)/H2O(l) Log_alpha_D_NH3(g)/H2O(l) + Alpha_D_NH3(g)/H2O(l) Log_alpha_D_NH3(g)/H2O(l) #Alpha_T_NH3(g)/H2O(l) Log_alpha_T_NH3(g)/H2O(l) - Alpha_15N_NH3(g)/NH3(aq) Log_alpha_15N_NH3(g)/NH3(aq) + Alpha_15N_NH3(g)/NH3(aq) Log_alpha_15N_NH3(g)/NH3(aq) NAMED_EXPRESSIONS # # OH- fractionation factors # -Log_alpha_D_OH-/H2O(l) # 1000ln(alpha(25C)) = -1435 +Log_alpha_D_OH-/H2O(l) # 1000ln(alpha(25C)) = -1435 # 13.5 C - -ln_alpha1000 -1435.0 + -ln_alpha1000 -1435 -Log_alpha_T_OH-/H2O(l) # 1000ln(alpha(25C)) = -2870 +Log_alpha_T_OH-/H2O(l) # 1000ln(alpha(25C)) = -2870 # 13.5 C - -ln_alpha1000 -2870.0 + -ln_alpha1000 -2870 -Log_alpha_18O_OH-/H2O(l) # 1000ln(alpha(25C)) = -37.8 +Log_alpha_18O_OH-/H2O(l) # 1000ln(alpha(25C)) = -37.8 # 25 C - -ln_alpha1000 -37.777 + -ln_alpha1000 -37.777 # # H3O- fractionation factors # -Log_alpha_D_H3O+/H2O(l) # 1000ln(alpha(25C)) = 40.8 +Log_alpha_D_H3O+/H2O(l) # 1000ln(alpha(25C)) = 40.8 # 13.5 C - -ln_alpha1000 40.82 - -Log_alpha_T_H3O+/H2O(l) # 1000ln(alpha(25C)) = 81.6 + -ln_alpha1000 40.82 + +Log_alpha_T_H3O+/H2O(l) # 1000ln(alpha(25C)) = 81.6 # 13.5 C - -ln_alpha1000 81.64 - -Log_alpha_18O_H3O+/H2O(l) # 1000ln(alpha(25C)) = 22.9 + -ln_alpha1000 81.64 + +Log_alpha_18O_H3O+/H2O(l) # 1000ln(alpha(25C)) = 22.9 # 25 C - -ln_alpha1000 22.86 + -ln_alpha1000 22.86 # # O2(aq) fractionation factors # Log_alpha_18O_O2(aq)/H2O(l) - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # H2(aq) fractionation factors # Log_alpha_D_H2(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_H2(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 # # CO2(aq) fractionation factors # -Log_alpha_18O_CO2(aq)/H2O(l) # 1000ln(alpha(25C)) = 41.2 +Log_alpha_18O_CO2(aq)/H2O(l) # 1000ln(alpha(25C)) = 41.2 # 0-100 C - -ln_alpha1000 -21.9285 0.0 19.43596e3 0.0 -0.181115e6 + -ln_alpha1000 -21.9285 0 19.43596e3 0 -0.181115e6 -Log_alpha_13C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 +Log_alpha_13C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 # Deines and others (1974) - -ln_alpha1000 -0.91 0.0 0.0 0.0 .0063e6 + -ln_alpha1000 -0.91 0 0 0 .0063e6 -Log_alpha_14C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 - -add_logk Log_alpha_13C_CO2(aq)/CO2(g) 2 +Log_alpha_14C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) 2 # # HCO3- fractionation factors # -Log_alpha_18O_HCO3-/H2O(l) - -ln_alpha1000 0.0 #? +Log_alpha_18O_HCO3-/H2O(l) + -ln_alpha1000 0 #? Log_alpha_D_HCO3-/H2O(l) - -ln_alpha1000 0.0 + -ln_alpha1000 0 -Log_alpha_T_HCO3-/H2O(l) - -ln_alpha1000 0.0 +Log_alpha_T_HCO3-/H2O(l) + -ln_alpha1000 0 -Log_alpha_13C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 +Log_alpha_13C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 # Deines and others (1974) - -ln_alpha1000 -4.54 0.0 0.0 0.0 1.099e6 + -ln_alpha1000 -4.54 0 0 0 1.099e6 -Log_alpha_13C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 8.7 +Log_alpha_13C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 8.7 # 0-100 C # -ln_alpha1000 -3.63 0.0 0.0 0.0 1.0927e6 - -add_logk Log_alpha_13C_HCO3-/CO2(g) 1 - -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_13C_HCO3-/CO2(g) 1 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 -Log_alpha_14C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 +Log_alpha_14C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 # Deines and others (1974) - -add_logk Log_alpha_13C_HCO3-/CO2(g) 2 + -add_logk Log_alpha_13C_HCO3-/CO2(g) 2 -Log_alpha_14C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 17.3 +Log_alpha_14C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 17.3 # 0-100 C # -ln_alpha1000 -7.26 0.0 0.0 0.0 2.1854e6 - -add_logk Log_alpha_14C_HCO3-/CO2(g) 1 - -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_14C_HCO3-/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 # # CO3-2 fractionation factors # Log_alpha_18O_CO3-2/H2O(l) - -ln_alpha1000 0.0 - -Log_alpha_13C_CO3-2/CO2(g) # 1000ln(alpha(25C)) - # Deines and others (1974) - -ln_alpha1000 -3.4 0.0 0.0 0.0 0.870e6 + -ln_alpha1000 0 -Log_alpha_13C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) +Log_alpha_13C_CO3-2/CO2(g) # 1000ln(alpha(25C)) + # Deines and others (1974) + -ln_alpha1000 -3.4 0 0 0 0.87e6 + +Log_alpha_13C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) # 0-100 C # -ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6 - -add_logk Log_alpha_13C_CO3-2/CO2(g) 1 - -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_13C_CO3-2/CO2(g) 1 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 -Log_alpha_14C_CO3-2/CO2(g) # 1000ln(alpha(25C)) +Log_alpha_14C_CO3-2/CO2(g) # 1000ln(alpha(25C)) # Deines and others (1974) - -add_logk Log_alpha_13C_CO3-2/CO2(g) 2 + -add_logk Log_alpha_13C_CO3-2/CO2(g) 2 -Log_alpha_14C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) - # +Log_alpha_14C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) + # # -ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6 - -add_logk Log_alpha_14C_CO3-2/CO2(g) 1 - -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_14C_CO3-2/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 # # CH4(aq) fractionation factors # Log_alpha_D_CH4(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_CH4(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_13C_CH4(aq)/CO2(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_14C_CH4(aq)/CO2(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 # -# HSO4- fractionation factors +# HSO4- fractionation factors # Log_alpha_D_HSO4-/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_HSO4-/H2O(l) - -ln_alpha1000 0 - + -ln_alpha1000 0 + Log_alpha_34S_HSO4-/SO4-2 - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # S-2 fractionation factors # Log_alpha_34S_S-2/HS- - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # HS- fractionation factors # Log_alpha_D_HS-/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_HS-/H2O(l) - -ln_alpha1000 0 - + -ln_alpha1000 0 + Log_alpha_34S_HS-/SO4-2 - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # H2S fractionation factors # Log_alpha_D_H2S(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_H2S(aq)/H2O(l) - -ln_alpha1000 0 - + -ln_alpha1000 0 + Log_alpha_34S_H2S(aq)/HS- - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # NO2- fractionation factors # -Log_alpha_15N_NO2-/NO3- - -ln_alpha1000 0.0 +Log_alpha_15N_NO2-/NO3- + -ln_alpha1000 0 # # N2(aq) fractionation factors -# +# Log_alpha_15N_N2(aq)/NO3- - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # NH3(aq) fractionation factors -# +# Log_alpha_D_NH3(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_NH3(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_15N_NH3(aq)/NO3- - -ln_alpha1000 0 + -ln_alpha1000 0 # # NH4+ fractionation factors -# +# Log_alpha_D_NH4+/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_NH4+/H2O(l) - -ln_alpha1000 0 - + -ln_alpha1000 0 + Log_alpha_15N_NH4+/NH3(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 # # H2O(g) fractionation factors # -Log_alpha_D_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -76.4 +Log_alpha_D_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -76.4 # 0-100 C - -ln_alpha1000 -52.612 0.0 76.248e3 0.0 -24.844e6 + -ln_alpha1000 -52.612 0 76.248e3 0 -24.844e6 -Log_alpha_T_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -152.7 +Log_alpha_T_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -152.7 # 0-100 C - -ln_alpha1000 -105.224 0.0 152.496e3 0.0 -49.688e6 + -ln_alpha1000 -105.224 0 152.496e3 0 -49.688e6 -Log_alpha_18O_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -9.3 +Log_alpha_18O_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -9.3 # 0-100 C - -ln_alpha1000 2.0667 0.0 0.4156e3 0.0 -1.137e6 + -ln_alpha1000 2.0667 0 0.4156e3 0 -1.137e6 # # O2(g) fractionaton factors # -Log_alpha_18O_O2(g)/H2O(l) - -ln_alpha1000 0.0 +Log_alpha_18O_O2(g)/H2O(l) + -ln_alpha1000 0 # # H2(g) fractionaton factors # Log_alpha_D_H2(g)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_H2(g)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 # # CO2(g) fractionaton factors -# -Log_alpha_18O_CO2(g)/H2O(l) # 1000ln(alpha(25C)) = 40.151 +# +Log_alpha_18O_CO2(g)/H2O(l) # 1000ln(alpha(25C)) = 40.151 # 0-100 C - -ln_alpha1000 -19.97 0.0 17.9942e3 0.0 -0.0206e6 + -ln_alpha1000 -19.97 0 17.9942e3 0 -0.0206e6 # Battinga, written commun. 1973, cited in Friedman and O'Neill -Log_alpha_13C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 0.84 +Log_alpha_13C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 0.84 # 0-100 C - -ln_alpha1000 0.91 0.0 0.0 0.0 -0.0063e6 + -ln_alpha1000 0.91 0 0 0 -0.0063e6 -Log_alpha_14C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 1.7 +Log_alpha_14C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 1.7 # 0-100 C - -ln_alpha1000 1.82 0.0 0.0 0.0 -0.0126e6 + -ln_alpha1000 1.82 0 0 0 -0.0126e6 # # CO2-Calcite fractionation factors # #Log_alpha_18O_CO2(aq)/Calcite # 1000ln(alpha(25C)) = 13.6 # # 0-100 C # -ln_alpha1000 -4.7383 0.0 12.05276e3 0.0 -1.963915e6 -Log_alpha_18O_Calcite/H2O(l) # 1000ln(alpha(25C)) = 28.38 +Log_alpha_18O_Calcite/H2O(l) # 1000ln(alpha(25C)) = 28.38 # O'Neil, Clayton and Mayeda (1969) - -ln_alpha1000 -2.89 0 0 0 2.78e6 - -Log_alpha_13C_Calcite/CO2(g) # 1000ln(alpha(25C)) - # Deines and others (1974) - -ln_alpha1000 -3.63 0.0 0.0 0.0 1.194e6 + -ln_alpha1000 -2.89 0 0 0 2.78e6 -Log_alpha_13C_Calcite/CO2(aq) # 1000ln(alpha(25C)) +Log_alpha_13C_Calcite/CO2(g) # 1000ln(alpha(25C)) # Deines and others (1974) - -add_logk Log_alpha_13C_Calcite/CO2(g) 1 - -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + -ln_alpha1000 -3.63 0 0 0 1.194e6 -Log_alpha_14C_Calcite/CO2(g) # 1000ln(alpha(25C)) - -add_logk Log_alpha_13C_Calcite/CO2(g) 2 - -Log_alpha_14C_Calcite/CO2(aq) # 1000ln(alpha(25C)) +Log_alpha_13C_Calcite/CO2(aq) # 1000ln(alpha(25C)) # Deines and others (1974) - -add_logk Log_alpha_14C_Calcite/CO2(g) 1 - -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_13C_Calcite/CO2(g) 1 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + +Log_alpha_14C_Calcite/CO2(g) # 1000ln(alpha(25C)) + -add_logk Log_alpha_13C_Calcite/CO2(g) 2 + +Log_alpha_14C_Calcite/CO2(aq) # 1000ln(alpha(25C)) + # Deines and others (1974) + -add_logk Log_alpha_14C_Calcite/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 # # Pyrite fractionation factors -# +# Log_alpha_34S_Pyrite/HS- - -ln_alpha1000 0 + -ln_alpha1000 0 # # CH4(g) fractionation factors -# +# Log_alpha_D_CH4(g)/H2O(l) #? - -ln_alpha1000 0.0 + -ln_alpha1000 0 Log_alpha_T_CH4(g)/H2O(l) #? - -ln_alpha1000 0.0 - + -ln_alpha1000 0 + Log_alpha_13C_CH4(g)/CO2(aq) #? - -ln_alpha1000 0.0 - + -ln_alpha1000 0 + Log_alpha_14C_CH4(g)/CO2(aq) #? - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # H2S(g) fractionation factors # Log_alpha_D_H2S(g)/H2S(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_H2S(g)/H2S(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_34S_H2S(g)/H2S(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 # # Gypsum fractionation factors # Log_alpha_34S_Gypsum/SO4-2 - -ln_alpha1000 0 + -ln_alpha1000 0 # # Anhydrite fractionation factors # Log_alpha_34S_Anhydrite/SO4-2 - -ln_alpha1000 0 + -ln_alpha1000 0 # # N2(g) fractionation factors # Log_alpha_15N_N2(g)/N2(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 # # NH3(g) fractionation factors # Log_alpha_D_NH3(g)/H2O(l) #? - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_NH3(g)/H2O(l) #? - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_15N_NH3(g)/NH3(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 ############################################################################################### CALCULATE_VALUES @@ -1502,7 +1506,7 @@ R(D) 100 save ratio -end -R(T) ?? +R(T) ?? -start 10 ratio = -9999.999 20 if (TOT("T") <= 0) THEN GOTO 100 @@ -2056,7 +2060,7 @@ R(D)_NH3(aq) -start 10 ratio = -9999.999 20 if (TOT("D") <= 0) THEN GOTO 100 -30 total_D = sum_species("{[15N],N}{H,D,T}3","D") +30 total_D = sum_species("{[15N],N}{H,D,T}3","D") 40 total_H = sum_species("{[15N],N}{H,D,T}3","H") 50 if (total_H <= 0) THEN GOTO 100 60 ratio = total_D/total_H @@ -2067,7 +2071,7 @@ R(T)_NH3(aq) -start 10 ratio = -9999.999 20 if (TOT("T") <= 0) THEN GOTO 100 -30 total_T = sum_species("{[15N],N}{H,D,T}3","T") +30 total_T = sum_species("{[15N],N}{H,D,T}3","T") 40 total_H = sum_species("{[15N],N}{H,D,T}3","H") 50 if (total_H <= 0) THEN GOTO 100 60 ratio = total_T/total_H @@ -2078,7 +2082,7 @@ R(15N)_NH3(aq) -start 10 ratio = -9999.999 20 if (TOT("[15N]") <= 0) THEN GOTO 100 -30 total_15N = sum_species("[15N]{H,D,T}3","[15N]") +30 total_15N = sum_species("[15N]{H,D,T}3","[15N]") 40 total_N = sum_species("N{H,D,T}3","N") 50 if (total_N <= 0) THEN GOTO 100 60 ratio = total_15N/total_N @@ -2091,7 +2095,7 @@ R(D)_NH4+ -start 10 ratio = -9999.999 20 if (TOT("D") <= 0) THEN GOTO 100 -30 total_D = sum_species("*{[15N],N}{H,D,T}4*","D") +30 total_D = sum_species("*{[15N],N}{H,D,T}4*","D") 40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H") 50 if (total_H <= 0) THEN GOTO 100 60 ratio = total_D/total_H @@ -2102,7 +2106,7 @@ R(T)_NH4+ -start 10 ratio = -9999.999 20 if (TOT("T") <= 0) THEN GOTO 100 -30 total_T = sum_species("*{[15N],N}{H,D,T}4*","T") +30 total_T = sum_species("*{[15N],N}{H,D,T}4*","T") 40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H") 50 if (total_H <= 0) THEN GOTO 100 60 ratio = total_T/total_H @@ -2113,7 +2117,7 @@ R(15N)_NH4+ -start 10 ratio = -9999.999 20 if (TOT("[15N]") <= 0) THEN GOTO 100 -30 total_15N = sum_species("*[15N]{H,D,T}4*","[15N]") +30 total_15N = sum_species("*[15N]{H,D,T}4*","[15N]") 40 total_N = sum_species("*N{H,D,T}4*","N") 50 if (total_N <= 0) THEN GOTO 100 60 ratio = total_15N/total_N @@ -3725,209 +3729,209 @@ SOLUTION_SPECIES ############################################################################################### D2O = D2O -activity_water - log_k 0 + log_k 0 HTO = HTO -activity_water - log_k 0 + log_k 0 H2[18O] = H2[18O] -activity_water - log_k 0 + log_k 0 CO2 = CO2 - log_k 0 + log_k 0 [13C]O2 = [13C]O2 - log_k 0 + log_k 0 [14C]O2 = [14C]O2 - log_k 0 + log_k 0 [34S]O4-2 = [34S]O4-2 - log_k 0.0 - -gamma 5.0000 -0.0400 + log_k 0 + -gamma 5 -0.04 -[15N]O3- = [15N]O3- - log_k 0.0 - -gamma 3.0000 0.0000 +[15N]O3- = [15N]O3- + log_k 0 + -gamma 3 0 # -# H2O reactions +# H2O reactions # last update July 31, 2006 # checked September 19, 2006 # -0.5H2O + 0.5D2O = HDO - log_k 0.301029995663 # log10(2) +0.5 H2O + 0.5 D2O = HDO + log_k 0.301029995663 # log10(2) -activity_water HDO + HTO = DTO + H2O - -mole_balance DTO - log_k -0.301029995663 # log10(1/2) + -mole_balance DTO + log_k -0.301029995663 # log10(1/2) -activity_water -2HTO = T2O + H2O - -mole_balance T2O - log_k -0.6020599913279623960 # log10(1/4) +2 HTO = T2O + H2O + -mole_balance T2O + log_k -0.602059991327962396 # log10(1/4) -activity_water H2[18O] + HDO = HD[18O] + H2O - -mole_balance HD[18O] - log_k 0.0 + -mole_balance HD[18O] + log_k 0 -activity_water H2[18O] + HTO = HT[18O] + H2O - -mole_balance HT[18O] - log_k 0.0 + -mole_balance HT[18O] + log_k 0 -activity_water - -DTO + H2[18O] = DT[18O] + H2O - -mole_balance DT[18O] - log_k 0.0 + +DTO + H2[18O] = DT[18O] + H2O + -mole_balance DT[18O] + log_k 0 -activity_water - + D2O + H2[18O] = D2[18O] + H2O - -mole_balance D2[18O] - log_k 0.0 + -mole_balance D2[18O] + log_k 0 -activity_water - + H2[18O] + T2O = T2[18O] + H2O - -mole_balance T2[18O] - log_k 0.0 + -mole_balance T2[18O] + log_k 0 -activity_water # -# OH- reactions +# OH- reactions # last update July 31, 2006 # checked September 19, 2006 # OH- + HDO = OD- + H2O - -mole_balance OD - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_D_OH-/H2O(l) 1.0 - -gamma 3.5000 0.0000 - + -mole_balance OD + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_OH-/H2O(l) 1 + -gamma 3.5 0 + OH- + HTO = OT- + H2O - -mole_balance OT - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_T_OH-/H2O(l) 1.0 - -gamma 3.5000 0.0000 - + -mole_balance OT + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_OH-/H2O(l) 1 + -gamma 3.5 0 + OH- + H2[18O] = [18O]H- + H2O - -mole_balance [18O]H - -add_logk Log_alpha_18O_OH-/H2O(l) 1.0 - -gamma 3.5000 0.0000 - + -mole_balance [18O]H + -add_logk Log_alpha_18O_OH-/H2O(l) 1 + -gamma 3.5 0 + [18O]H- + OD- = [18O]D- + OH- - -mole_balance [18O]D - log_k 0.0 - -gamma 3.5000 0.0000 - + -mole_balance [18O]D + log_k 0 + -gamma 3.5 0 + [18O]H- + OT- = [18O]T- + OH- - -mole_balance [18O]T - log_k 0.0 - -gamma 3.5000 0.0000 + -mole_balance [18O]T + log_k 0 + -gamma 3.5 0 # # H3O+ reactions # last update July 31, 2006 # checked September 19, 2006 # H3O+ + HDO = H2DO+ + H2O - -mole_balance H2DO - log_k 0.176091259055 # log10(1.5) - -add_logk Log_alpha_D_H3O+/H2O(l) 1.0 - -gamma 9.0000 0.0000 - -2H2DO+ = HD2O+ + H3O+ - -mole_balance HD2O - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance H2DO + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_D_H3O+/H2O(l) 1 + -gamma 9 0 + +2 H2DO+ = HD2O+ + H3O+ + -mole_balance HD2O + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H2DO+ + HD2O+ = D3O+ + H3O+ - -mole_balance D3O - log_k -0.954242509439324 # log10(1/9) - -gamma 9.0000 0.0000 - + -mole_balance D3O + log_k -0.954242509439324 # log10(1/9) + -gamma 9 0 + H3O+ + HTO = H2TO+ + H2O - -mole_balance H2TO - log_k 0.176091259055 # log10(1.5) - -add_logk Log_alpha_T_H3O+/H2O(l) 1.0 - -gamma 9.0000 0.0000 - -2H2TO+ = HT2O+ + H3O+ - -mole_balance HT2O - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance H2TO + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_T_H3O+/H2O(l) 1 + -gamma 9 0 + +2 H2TO+ = HT2O+ + H3O+ + -mole_balance HT2O + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H2TO+ + HT2O+ = T3O+ + H3O+ - -mole_balance T3O - log_k -0.954242509439324 # log10(1/9) - -gamma 9.0000 0.0000 - + -mole_balance T3O + log_k -0.954242509439324 # log10(1/9) + -gamma 9 0 + H2TO+ + H2DO+ = HDTO+ + H3O+ - -mole_balance HDTO - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance HDTO + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H2TO+ + HD2O+ = D2TO+ + H3O+ - -mole_balance D2TO - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance D2TO + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H2DO+ + HT2O+ = DT2O+ + H3O+ - -mole_balance DT2O - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance DT2O + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H3O+ + H2[18O] = H3[18O]+ + H2O - -mole_balance H3[18O] - -add_logk Log_alpha_18O_H3O+/H2O(l) 1.0 - -gamma 9.0000 0.0000 + -mole_balance H3[18O] + -add_logk Log_alpha_18O_H3O+/H2O(l) 1 + -gamma 9 0 H3[18O]+ + H2DO+ = H2D[18O]+ + H3O+ - -mole_balance H2D[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance H2D[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + HD2O+ = HD2[18O]+ + H3O+ - -mole_balance HD2[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance HD2[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + D3O+ = D3[18O]+ + H3O+ - -mole_balance D3[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance D3[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + H2TO+ = H2T[18O]+ + H3O+ - -mole_balance H2T[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance H2T[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + HT2O+ = HT2[18O]+ + H3O+ - -mole_balance HT2[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance HT2[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + T3O+ = T3[18O]+ + H3O+ - -mole_balance T3[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance T3[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + HDTO+ = HDT[18O]+ + H3O+ - -mole_balance HDT[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance HDT[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + D2TO+ = D2T[18O]+ + H3O+ - -mole_balance D2T[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance D2T[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + DT2O+ = DT2[18O]+ + H3O+ - -mole_balance DT2[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance DT2[18O] + log_k 0 + -gamma 9 0 + # # O2 reactions # last update July 31, 2006 @@ -3935,79 +3939,79 @@ H3[18O]+ + DT2O+ = DT2[18O]+ + H3O+ # O2 + H2[18O] = O[18O] + H2O - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_18O_O2(aq)/H2O(l) 1.0 - -mole_balance O(0)[18O](0) - -2O[18O] = [18O]2 + O2 - log_k -0.602059991327962396 # -log10(4) - -mole_balance [18O](0)2 + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_18O_O2(aq)/H2O(l) 1 + -mole_balance O(0)[18O](0) + +2 O[18O] = [18O]2 + O2 + log_k -0.602059991327962396 # -log10(4) + -mole_balance [18O](0)2 # # H2 reactions # last update July 31, 2006 # checked September 19, 2006 # H2 + HDO = HD + H2O - -mole_balance H(0)D(0) - -add_logk Log_alpha_D_H2(aq)/H2O(l) 1.0 - -2HD = D2 + H2 - -mole_balance D(0)2 - log_k -0.602059991327962396 # -log10(4) - + -mole_balance H(0)D(0) + -add_logk Log_alpha_D_H2(aq)/H2O(l) 1 + +2 HD = D2 + H2 + -mole_balance D(0)2 + log_k -0.602059991327962396 # -log10(4) + H2 + HTO = HT + H2O - -mole_balance H(0)T(0) - -add_logk Log_alpha_T_H2(aq)/H2O(l) 1.0 - -2HT = T2 + H2 - -mole_balance T(0)2 - log_k -0.602059991327962396 # -log10(4) - + -mole_balance H(0)T(0) + -add_logk Log_alpha_T_H2(aq)/H2O(l) 1 + +2 HT = T2 + H2 + -mole_balance T(0)2 + log_k -0.602059991327962396 # -log10(4) + HT + HD = DT + H2 - -mole_balance D(0)T(0) - log_k -0.301029995663 # -log10(2) + -mole_balance D(0)T(0) + log_k -0.301029995663 # -log10(2) # # CO2 reactions # last update July 31, 2006 # Checked September 19, 2006 # CO2 + H2[18O] = CO[18O] + H2O - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_18O_CO2(aq)/H2O(l) 1.0 - -2CO[18O] = C[18O]2 + CO2 - log_k -0.6020599913279623960 # log10(1/4) - + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_18O_CO2(aq)/H2O(l) 1 + +2 CO[18O] = C[18O]2 + CO2 + log_k -0.602059991327962396 # log10(1/4) + [13C]O2 + CO[18O] = [13C]O[18O] + CO2 - log_k 0 - + log_k 0 + [13C]O2 + C[18O]2 = [13C][18O]2 + CO2 - log_k 0 + log_k 0 [14C]O2 + CO[18O] = [14C]O[18O] + CO2 - log_k 0 + log_k 0 [14C]O2 + C[18O]2 = [14C][18O]2 + CO2 - log_k 0 + log_k 0 # # HCO3- reactions # last update July 31, 2006 # Checked September 19, 2006 # HCO3- + H2[18O] = HCO2[18O]- + H2O - -add_logk Log_alpha_18O_HCO3-/H2O(l) 1.0 - + -add_logk Log_alpha_18O_HCO3-/H2O(l) 1 + HCO2[18O]- = HCO[18O]O- -HCO2[18O]- = HC[18O]O2- -2HCO2[18O]- = HCO[18O]2- + HCO3- -HCO[18O]2- = HC[18O]O[18O]- -HCO[18O]2- = HC[18O]2O- -3HCO2[18O]- = HC[18O]3- + 2HCO3- +HCO2[18O]- = HC[18O]O2- +2 HCO2[18O]- = HCO[18O]2- + HCO3- +HCO[18O]2- = HC[18O]O[18O]- +HCO[18O]2- = HC[18O]2O- +3 HCO2[18O]- = HC[18O]3- + 2 HCO3- HDO + HCO3- = DCO3- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 - + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_HCO3-/H2O(l) 1 + DCO3- + HCO2[18O]- = DCO2[18O]- + HCO3- DCO3- + HCO[18O]O- = DCO[18O]O- + HCO3- DCO3- + HC[18O]O2- = DC[18O]O2- + HCO3- @@ -4017,9 +4021,9 @@ DCO3- + HC[18O]2O- = DC[18O]2O- + HCO3- DCO3- + HC[18O]3- = DC[18O]3- + HCO3- HTO + HCO3- = TCO3- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_T_HCO3-/H2O(l) 1.0 - + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_HCO3-/H2O(l) 1 + TCO3- + HCO2[18O]- = TCO2[18O]- + HCO3- TCO3- + HCO[18O]O- = TCO[18O]O- + HCO3- TCO3- + HC[18O]O2- = TC[18O]O2- + HCO3- @@ -4029,8 +4033,8 @@ TCO3- + HC[18O]2O- = TC[18O]2O- + HCO3- TCO3- + HC[18O]3- = TC[18O]3- + HCO3- HCO3- + [13C]O2 = H[13C]O3- + CO2 - -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 - + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1 + H[13C]O3- + HCO2[18O]- = H[13C]O2[18O]- + HCO3- H[13C]O3- + HCO[18O]O- = H[13C]O[18O]O- + HCO3- H[13C]O3- + HC[18O]O2- = H[13C][18O]O2- + HCO3- @@ -4056,8 +4060,8 @@ H[13C]O3- + TC[18O]2O- = T[13C][18O]2O- + HCO3- H[13C]O3- + TC[18O]3- = T[13C][18O]3- + HCO3- HCO3- + [14C]O2 = H[14C]O3- + CO2 - -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 - + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1 + H[14C]O3- + HCO2[18O]- = H[14C]O2[18O]- + HCO3- H[14C]O3- + HCO[18O]O- = H[14C]O[18O]O- + HCO3- H[14C]O3- + HC[18O]O2- = H[14C][18O]O2- + HCO3- @@ -4087,210 +4091,210 @@ H[14C]O3- + TC[18O]3- = T[14C][18O]3- + HCO3- # Checked September 19, 2006 # CO3-2 + H2[18O] = CO2[18O]-2 + H2O - log_k 0.477121254719 # log10(3) - -add_logk Log_alpha_18O_CO3-2/H2O(l) 1.0 - -2CO2[18O]-2 = CO[18O]2-2 + CO3-2 - log_k -0.477121254719 # -log10(3) - + log_k 0.477121254719 # log10(3) + -add_logk Log_alpha_18O_CO3-2/H2O(l) 1 + +2 CO2[18O]-2 = CO[18O]2-2 + CO3-2 + log_k -0.477121254719 # -log10(3) + CO2[18O]-2 + CO[18O]2-2 = C[18O]3-2 + CO3-2 - log_k -0.954242509439324 # log10(1/9) - + log_k -0.954242509439324 # log10(1/9) + CO3-2 + [13C]O2 = [13C]O3-2 + CO2 - -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0 - + -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1 + [13C]O3-2 + CO2[18O]-2 = [13C]O2[18O]-2 + CO3-2 - log_k 0.0 - + log_k 0 + [13C]O3-2 + CO[18O]2-2 = [13C]O[18O]2-2 + CO3-2 - log_k 0.0 - + log_k 0 + [13C]O3-2 + C[18O]3-2 = [13C][18O]3-2 + CO3-2 - log_k 0.0 - + log_k 0 + CO3-2 + [14C]O2 = [14C]O3-2 + CO2 - -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0 - + -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1 + [14C]O3-2 + CO2[18O]-2 = [14C]O2[18O]-2 + CO3-2 - log_k 0.0 - + log_k 0 + [14C]O3-2 + CO[18O]2-2 = [14C]O[18O]2-2 + CO3-2 - log_k 0.0 - + log_k 0 + [14C]O3-2 + C[18O]3-2 = [14C][18O]3-2 + CO3-2 - log_k 0.0 + log_k 0 # # CH4 reactions # Updated September 19, 2006 # Checked September 19, 2006 # CH4 + HDO = CH3D + H2O - log_k 0.301029995663981198 # log10(2) - -add_logk Log_alpha_D_CH4(aq)/H2O(l) 1.0 - -2CH3D = CH2D2 + CH4 - log_k -0.42596873227228 # log10(3/8) - -3CH3D = CHD3 + 2CH4 - log_k -1.20411998265 # log10(1/16) - -4CH3D = CD4 + 3CH4 - log_k -2.408239965311 # log10(1/256) + log_k 0.301029995663981198 # log10(2) + -add_logk Log_alpha_D_CH4(aq)/H2O(l) 1 + +2 CH3D = CH2D2 + CH4 + log_k -0.42596873227228 # log10(3/8) + +3 CH3D = CHD3 + 2 CH4 + log_k -1.20411998265 # log10(1/16) + +4 CH3D = CD4 + 3 CH4 + log_k -2.408239965311 # log10(1/256) CH4 + HTO = CH3T + H2O - log_k 0.301029995663981198 # log10(2) - -add_logk Log_alpha_T_CH4(aq)/H2O(l) 1.0 + log_k 0.301029995663981198 # log10(2) + -add_logk Log_alpha_T_CH4(aq)/H2O(l) 1 -2CH3T = CH2T2 + CH4 - log_k -0.42596873227228 # log10(3/8) +2 CH3T = CH2T2 + CH4 + log_k -0.42596873227228 # log10(3/8) -3CH3T = CHT3 + 2CH4 - log_k -1.20411998265 # log10(1/16) +3 CH3T = CHT3 + 2 CH4 + log_k -1.20411998265 # log10(1/16) -4CH3T = CT4 + 3CH4 - log_k -2.408239965311 # log10(1/256) +4 CH3T = CT4 + 3 CH4 + log_k -2.408239965311 # log10(1/256) # # Added mixed DT C methane species May 19, 2006 # CH3T + CHD3 = CD3T + CH4 - log_k -0.602059991327962396 # -log10(4) + log_k -0.602059991327962396 # -log10(4) CH2T2 + CH2D2 = CD2T2 + CH4 - log_k -0.7781512503836 # -log10(6) + log_k -0.7781512503836 # -log10(6) CHT3 + CH3D = CDT3 + CH4 - log_k -0.602059991327962396 # -log10(4) + log_k -0.602059991327962396 # -log10(4) [13C]O2 + CH4 = [13C]H4 + CO2 - -add_logk Log_alpha_13C_CH4(aq)/CO2(aq) 1.0 + -add_logk Log_alpha_13C_CH4(aq)/CO2(aq) 1 -[13C]H4 + CH3D = [13C]H3D + CH4 +[13C]H4 + CH3D = [13C]H3D + CH4 [13C]H4 + CH2D2 = [13C]H2D2 + CH4 -[13C]H4 + CHD3 = [13C]HD3 + CH4 -[13C]H4 + CD4 = [13C]D4 + CH4 -[13C]H4 + CH3T = [13C]H3T + CH4 +[13C]H4 + CHD3 = [13C]HD3 + CH4 +[13C]H4 + CD4 = [13C]D4 + CH4 +[13C]H4 + CH3T = [13C]H3T + CH4 [13C]H4 + CH2T2 = [13C]H2T2 + CH4 -[13C]H4 + CHT3 = [13C]HT3 + CH4 -[13C]H4 + CT4 = [13C]T4 + CH4 -[13C]H4 + CD3T = [13C]D3T + CH4 +[13C]H4 + CHT3 = [13C]HT3 + CH4 +[13C]H4 + CT4 = [13C]T4 + CH4 +[13C]H4 + CD3T = [13C]D3T + CH4 [13C]H4 + CD2T2 = [13C]D2T2 + CH4 -[13C]H4 + CDT3 = [13C]DT3 + CH4 +[13C]H4 + CDT3 = [13C]DT3 + CH4 [14C]O2 + CH4 = [14C]H4 + CO2 - -add_logk Log_alpha_14C_CH4(aq)/CO2(aq) 1.0 + -add_logk Log_alpha_14C_CH4(aq)/CO2(aq) 1 # # Added mixed DT 14C methane species May 19, 2006 # -[14C]H4 + CH3D = [14C]H3D + CH4 +[14C]H4 + CH3D = [14C]H3D + CH4 [14C]H4 + CH2D2 = [14C]H2D2 + CH4 -[14C]H4 + CHD3 = [14C]HD3 + CH4 -[14C]H4 + CD4 = [14C]D4 + CH4 -[14C]H4 + CH3T = [14C]H3T + CH4 +[14C]H4 + CHD3 = [14C]HD3 + CH4 +[14C]H4 + CD4 = [14C]D4 + CH4 +[14C]H4 + CH3T = [14C]H3T + CH4 [14C]H4 + CH2T2 = [14C]H2T2 + CH4 -[14C]H4 + CHT3 = [14C]HT3 + CH4 -[14C]H4 + CT4 = [14C]T4 + CH4 -[14C]H4 + CD3T = [14C]D3T + CH4 +[14C]H4 + CHT3 = [14C]HT3 + CH4 +[14C]H4 + CT4 = [14C]T4 + CH4 +[14C]H4 + CD3T = [14C]D3T + CH4 [14C]H4 + CD2T2 = [14C]D2T2 + CH4 -[14C]H4 + CDT3 = [14C]DT3 + CH4 +[14C]H4 + CDT3 = [14C]DT3 + CH4 # # HSO4- reactions # Updated September 28, 2006 # Checked September 28, 2006 # HSO4- + HDO = DSO4- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_D_HSO4-/H2O(l) 1.0 - -mole_balance DS(6)O4- + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_HSO4-/H2O(l) 1 + -mole_balance DS(6)O4- HSO4- + HTO = TSO4- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_T_HSO4-/H2O(l) 1.0 - -mole_balance TS(6)O4- + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_HSO4-/H2O(l) 1 + -mole_balance TS(6)O4- [34S]O4-2 + HSO4- = H[34S]O4- + SO4-2 - -add_logk Log_alpha_34S_HSO4-/SO4-2 1.0 - -mole_balance H[34S](6)O4- + -add_logk Log_alpha_34S_HSO4-/SO4-2 1 + -mole_balance H[34S](6)O4- H[34S]O4- + DSO4- = D[34S]O4- + HSO4- - -mole_balance D[34S](6)O4 + -mole_balance D[34S](6)O4 H[34S]O4- + TSO4- = T[34S]O4- + HSO4- - -mole_balance T[34S](6)O4- + -mole_balance T[34S](6)O4- # # S-2 reactions # S-2 + H[34S]- = [34S]-2 + HS- - -add_logk Log_alpha_34S_S-2/HS- 1.0 - -mole_balance [34S](-2) - -gamma 5.0000 0.0000 + -add_logk Log_alpha_34S_S-2/HS- 1 + -mole_balance [34S](-2) + -gamma 5 0 # # HS- reactions # HS- + HDO = DS- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_D_HS-/H2O(l) 1.0 - -mole_balance DS(-2) - -gamma 3.5000 0.0000 + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_HS-/H2O(l) 1 + -mole_balance DS(-2) + -gamma 3.5 0 HS- + HTO = TS- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_T_HS-/H2O(l) 1.0 - -mole_balance TS(-2) - -gamma 3.5000 0.0000 + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_HS-/H2O(l) 1 + -mole_balance TS(-2) + -gamma 3.5 0 HS- + [34S]O4-2 = H[34S]- + SO4-2 - -add_logk Log_alpha_34S_HS-/SO4-2 1.0 - -mole_balance H[34S](-2) - -gamma 3.5000 0.0000 + -add_logk Log_alpha_34S_HS-/SO4-2 1 + -mole_balance H[34S](-2) + -gamma 3.5 0 H[34S]- + DS- = D[34S]- + HS- - -gamma 3.5000 0.0000 - -mole_balance D[34S](-2) + -gamma 3.5 0 + -mole_balance D[34S](-2) H[34S]- + TS- = T[34S]- + HS- - -gamma 3.5000 0.0000 - -mole_balance T[34S](-2) + -gamma 3.5 0 + -mole_balance T[34S](-2) # # H2S reactions # H2S + HDO = HDS + H2O - -add_logk Log_alpha_D_H2S(aq)/H2O(l) 1.0 - -mole_balance HDS(-2) + -add_logk Log_alpha_D_H2S(aq)/H2O(l) 1 + -mole_balance HDS(-2) -2HDS = D2S + H2S - log_k -0.602059991327962396 # -log10(4) - -mole_balance D2S(-2) +2 HDS = D2S + H2S + log_k -0.602059991327962396 # -log10(4) + -mole_balance D2S(-2) H2S + HTO = HTS + H2O - -add_logk Log_alpha_T_H2S(aq)/H2O(l) 1.0 - -mole_balance HTS(-2) + -add_logk Log_alpha_T_H2S(aq)/H2O(l) 1 + -mole_balance HTS(-2) -2HTS = T2S + H2S - log_k -0.602059991327962396 # -log10(4) - -mole_balance T2S(-2) +2 HTS = T2S + H2S + log_k -0.602059991327962396 # -log10(4) + -mole_balance T2S(-2) HDS + HTS = DTS + H2S - log_k -0.301029995663 # log10(1/2) - -mole_balance DTS(-2) + log_k -0.301029995663 # log10(1/2) + -mole_balance DTS(-2) H[34S]- + H2S = H2[34S] + HS- - -add_logk Log_alpha_34S_H2S(aq)/HS- 1.0 - -mole_balance H2[34S](-2) + -add_logk Log_alpha_34S_H2S(aq)/HS- 1 + -mole_balance H2[34S](-2) H2[34S] + HDS = HD[34S] + H2S - -mole_balance HD[34S](-2) + -mole_balance HD[34S](-2) H2[34S] + D2S = D2[34S] + H2S - -mole_balance D2[34S](-2) + -mole_balance D2[34S](-2) H2[34S] + HTS = HT[34S] + H2S - -mole_balance HT[34S](-2) + -mole_balance HT[34S](-2) H2[34S] + T2S = T2[34S] + H2S - -mole_balance T2[34S](-2) + -mole_balance T2[34S](-2) H2[34S] + DTS = DT[34S] + H2S - -mole_balance DT[34S](-2) + -mole_balance DT[34S](-2) # # NO2- reactions # Updated March 20, 2006 @@ -4298,177 +4302,177 @@ H2[34S] + DTS = DT[34S] + H2S # Checked September 19, 2006 # [15N]O3- + NO2- = [15N]O2- + NO3- - -add_logk Log_alpha_15N_NO2-/NO3- 1.0 - -gamma 3.0000 0.0000 + -add_logk Log_alpha_15N_NO2-/NO3- 1 + -gamma 3 0 # # N2 reactions # N2 + [15N]O3- = N[15N] + NO3- - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_15N_N2(aq)/NO3- 1.0 - -mole_balance [15N](0)N(0) -2N[15N] = [15N]2 + N2 - log_k -0.602059991327962396 # -log10(4) - -mole_balance [15N](0)2 + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_15N_N2(aq)/NO3- 1 + -mole_balance [15N](0)N(0) +2 N[15N] = [15N]2 + N2 + log_k -0.602059991327962396 # -log10(4) + -mole_balance [15N](0)2 # # NH3 reactions -# +# HDO + NH3 = NH2D + H2O - log_k 0.176091259055 # log10(1.5) - -add_logk Log_alpha_D_NH3(aq)/H2O(l) 1.0 - -2NH2D = NHD2 + NH3 - log_k -0.477121254719 # -log10(3) - -3NH2D = ND3 + 2NH3 - -logk -1.431363764158 # log10(1/27) + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_D_NH3(aq)/H2O(l) 1 + +2 NH2D = NHD2 + NH3 + log_k -0.477121254719 # -log10(3) + +3 NH2D = ND3 + 2 NH3 + -logk -1.431363764158 # log10(1/27) HTO + NH3 = NH2T + H2O - log_k 0.176091259055 # log10(1.5) - -add_logk Log_alpha_T_NH3(aq)/H2O(l) 1.0 + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_T_NH3(aq)/H2O(l) 1 -2NH2T = NHT2 + NH3 - log_k -0.477121254719662 # log10(1/3) +2 NH2T = NHT2 + NH3 + log_k -0.477121254719662 # log10(1/3) + +3 NH2T = NT3 + 2 NH3 + -logk -1.431363764158 # log10(1/27) -3NH2T = NT3 + 2NH3 - -logk -1.431363764158 # log10(1/27) - NHD2 + NH2T = ND2T + NH3 - log_k -0.477121254719 # -log10(3) - + log_k -0.477121254719 # -log10(3) + NH2D + NHT2 = NDT2 + NH3 - log_k -0.477121254719 # -log10(3) - + log_k -0.477121254719 # -log10(3) + # Checked September 19, 2006 - + NH3 + [15N]O3- = [15N]H3 + NO3- - -add_logk Log_alpha_15N_NH3(aq)/NO3- 1.0 - -mole_balance [15N](-3)H3 - + -add_logk Log_alpha_15N_NH3(aq)/NO3- 1 + -mole_balance [15N](-3)H3 + [15N]H3 + NH2D = [15N]H2D + NH3 [15N]H3 + NHD2 = [15N]HD2 + NH3 -[15N]H3 + ND3 = [15N]D3 + NH3 +[15N]H3 + ND3 = [15N]D3 + NH3 [15N]H3 + NH2T = [15N]H2T + NH3 [15N]H3 + NHT2 = [15N]HT2 + NH3 -[15N]H3 + NT3 = [15N]T3 + NH3 +[15N]H3 + NT3 = [15N]T3 + NH3 [15N]H3 + ND2T = [15N]D2T + NH3 [15N]H3 + NDT2 = [15N]DT2 + NH3 -# +# # NH4+ reactions # Updated September 19, 2006 # Checked September 19, 2006 -# +# HDO + NH4+ = NH3D+ + H2O - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_D_NH4+/H2O(l) 1.0 - -mole_balance N(-3)H3D - -gamma 2.5000 0.0000 - -2NH3D+ = NH2D2+ + NH4+ - log_k -0.42596873227228 # log10(3/8) - -mole_balance N(-3)H2D2 - -gamma 2.5000 0.0000 - -3NH3D+ = NHD3+ + 2NH4+ - log_k -1.20411998265 # log10(1/16) - -mole_balance N(-3)HD3 - -gamma 2.5000 0.0000 - -4NH3D+ = ND4+ + 3NH4+ - log_k -2.408239965311 # log10(1/256) - -mole_balance N(-3)D4 - -gamma 2.5000 0.0000 - + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_D_NH4+/H2O(l) 1 + -mole_balance N(-3)H3D + -gamma 2.5 0 + +2 NH3D+ = NH2D2+ + NH4+ + log_k -0.42596873227228 # log10(3/8) + -mole_balance N(-3)H2D2 + -gamma 2.5 0 + +3 NH3D+ = NHD3+ + 2 NH4+ + log_k -1.20411998265 # log10(1/16) + -mole_balance N(-3)HD3 + -gamma 2.5 0 + +4 NH3D+ = ND4+ + 3 NH4+ + log_k -2.408239965311 # log10(1/256) + -mole_balance N(-3)D4 + -gamma 2.5 0 + HTO + NH4+ = NH3T+ + H2O - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_T_NH4+/H2O(l) 1.0 - -mole_balance N(-3)H3T - -gamma 2.5000 0.0000 - -2NH3T+ = NH2T2+ + NH4+ - log_k -0.42596873227228 # log10(3/8) - -mole_balance N(-3)H2T2 - -gamma 2.5000 0.0000 - -3NH3T+ = NHT3+ + 2NH4+ - log_k -1.20411998265 # log10(1/16) - -mole_balance N(-3)HT3 - -gamma 2.5000 0.0000 - -4NH3T+ = NT4+ + 3NH4+ - log_k -2.408239965311 # log10(1/256) - -mole_balance N(-3)T4 - -gamma 2.5000 0.0000 -# + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_T_NH4+/H2O(l) 1 + -mole_balance N(-3)H3T + -gamma 2.5 0 + +2 NH3T+ = NH2T2+ + NH4+ + log_k -0.42596873227228 # log10(3/8) + -mole_balance N(-3)H2T2 + -gamma 2.5 0 + +3 NH3T+ = NHT3+ + 2 NH4+ + log_k -1.20411998265 # log10(1/16) + -mole_balance N(-3)HT3 + -gamma 2.5 0 + +4 NH3T+ = NT4+ + 3 NH4+ + log_k -2.408239965311 # log10(1/256) + -mole_balance N(-3)T4 + -gamma 2.5 0 +# # Updated September 19, 2006 # Checked September 19, 2006 -# +# NHD3+ + NH3T+ = ND3T+ + NH4+ - log_k -0.602059991327962396 # -log10(4) - -mole_balance N(-3)D3T - -gamma 2.5000 0.0000 - + log_k -0.602059991327962396 # -log10(4) + -mole_balance N(-3)D3T + -gamma 2.5 0 + NH2D2+ + NH2T2+ = ND2T2+ + NH4+ - log_k -0.7781512503836 # -log10(6) - -mole_balance N(-3)D2T2 - -gamma 2.5000 0.0000 - + log_k -0.7781512503836 # -log10(6) + -mole_balance N(-3)D2T2 + -gamma 2.5 0 + NH3D+ + NHT3+ = NDT3+ + NH4+ - log_k -0.602059991327962396 # -log10(4) - -mole_balance N(-3)DT3 - -gamma 2.5000 0.0000 - + log_k -0.602059991327962396 # -log10(4) + -mole_balance N(-3)DT3 + -gamma 2.5 0 + [15N]H3 + NH4+ = [15N]H4+ + NH3 - -add_logk Log_alpha_15N_NH4+/NH3(aq) 1.0 - -mole_balance [15N](-3)H4 - -gamma 2.5000 0.0000 - + -add_logk Log_alpha_15N_NH4+/NH3(aq) 1 + -mole_balance [15N](-3)H4 + -gamma 2.5 0 + [15N]H4+ + NH3D+ = [15N]H3D+ + NH4+ - -mole_balance [15N](-3)H3D - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)H3D + -gamma 2.5 0 + [15N]H4+ + NH2D2+ = [15N]H2D2+ + NH4+ - -mole_balance [15N](-3)H2D2 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)H2D2 + -gamma 2.5 0 + [15N]H4+ + NHD3+ = [15N]HD3+ + NH4+ - -mole_balance [15N](-3)HD3 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)HD3 + -gamma 2.5 0 + [15N]H4+ + ND4+ = [15N]D4+ + NH4+ - -mole_balance [15N](-3)D4+ - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)D4+ + -gamma 2.5 0 + [15N]H4+ + NH3T+ = [15N]H3T+ + NH4+ - -mole_balance [15N](-3)H3T - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)H3T + -gamma 2.5 0 + [15N]H4+ + NH2T2+ = [15N]H2T2+ + NH4+ - -mole_balance [15N](-3)H2T2 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)H2T2 + -gamma 2.5 0 + [15N]H4+ + NHT3+ = [15N]HT3+ + NH4+ - -mole_balance [15N](-3)HT3 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)HT3 + -gamma 2.5 0 + [15N]H4+ + NT4+ = [15N]T4+ + NH4+ - -mole_balance [15N](-3)T4+ - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)T4+ + -gamma 2.5 0 + [15N]H4+ + ND3T+ = [15N]D3T+ + NH4+ - -mole_balance [15N](-3)D3T - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)D3T + -gamma 2.5 0 + [15N]H4+ + ND2T2+ = [15N]D2T2+ + NH4+ - -mole_balance [15N](-3)D2T2 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)D2T2 + -gamma 2.5 0 + [15N]H4+ + NDT3+ = [15N]DT3+ + NH4+ - -mole_balance [15N](-3)DT3 - -gamma 2.5000 0.0000 -# + -mole_balance [15N](-3)DT3 + -gamma 2.5 0 +# # Missing NH4SO4- reactions -# +# # # Missing PO4-2 reactions # @@ -4489,18 +4493,18 @@ HF + HTO = TF + H2O HF2- + HDO = DF2- + H2O HF2- + HTO = TF2- + H2O # -# CaOH reactions +# CaOH reactions # CaOH+ + [18O]H- = Ca[18O]H+ + OH- - -mole_balance Ca[18O]H + -mole_balance Ca[18O]H CaOH+ + OD- = CaOD+ + OH- - -mole_balance CaOD + -mole_balance CaOD CaOH+ + [18O]D- = Ca[18O]D+ + OH- - -mole_balance Ca[18O]D + -mole_balance Ca[18O]D CaOH+ + OT- = CaOT+ + OH- - -mole_balance CaOT+ + -mole_balance CaOT+ CaOH+ + [18O]T- = Ca[18O]T+ + OH- - -mole_balance Ca[18O]T + -mole_balance Ca[18O]T # # CaCO3 reactions # @@ -4519,219 +4523,219 @@ CaCO3 + [14C][18O]3-2 = Ca[14C][18O]3 + CO3-2 # CaHCO3+ reactions # CaHCO3+ + HCO2[18O]- = CaHCO2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HCO[18O]O- = CaHCO[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HC[18O]O2- = CaHC[18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HCO[18O]2- = CaHCO[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HC[18O]O[18O]- = CaHC[18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HC[18O]2O- = CaHC[18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HC[18O]3- = CaHC[18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C]O3- = CaH[13C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C]O2[18O]- = CaH[13C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C]O[18O]O- = CaH[13C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C][18O]O2- = CaH[13C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C]O[18O]2- = CaH[13C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C][18O]O[18O]- = CaH[13C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C][18O]2O- = CaH[13C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C][18O]3- = CaH[13C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C]O3- = CaH[14C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C]O2[18O]- = CaH[14C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C]O[18O]O- = CaH[14C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C][18O]O2- = CaH[14C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C]O[18O]2- = CaH[14C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C][18O]O[18O]- = CaH[14C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C][18O]2O- = CaH[14C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C][18O]3- = CaH[14C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 # DCO3- CaHCO3+ + DCO3- = CaDCO3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DCO2[18O]- = CaDCO2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DCO[18O]O- = CaDCO[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DC[18O]O2- = CaDC[18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DCO[18O]2- = CaDCO[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DC[18O]O[18O]- = CaDC[18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DC[18O]2O- = CaDC[18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DC[18O]3- = CaDC[18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C]O3- = CaD[13C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C]O2[18O]- = CaD[13C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C]O[18O]O- = CaD[13C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C][18O]O2- = CaD[13C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C]O[18O]2- = CaD[13C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C][18O]O[18O]- = CaD[13C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C][18O]2O- = CaD[13C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C][18O]3- = CaD[13C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C]O3- = CaD[14C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C]O2[18O]- = CaD[14C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C]O[18O]O- = CaD[14C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C][18O]O2- = CaD[14C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C]O[18O]2- = CaD[14C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C][18O]O[18O]- = CaD[14C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C][18O]2O- = CaD[14C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C][18O]3- = CaD[14C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 # TCO3- CaHCO3+ + TCO3- = CaTCO3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TCO2[18O]- = CaTCO2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TCO[18O]O- = CaTCO[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TC[18O]O2- = CaTC[18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TCO[18O]2- = CaTCO[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TC[18O]O[18O]- = CaTC[18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TC[18O]2O- = CaTC[18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TC[18O]3- = CaTC[18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C]O3- = CaT[13C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C]O2[18O]- = CaT[13C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C]O[18O]O- = CaT[13C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C][18O]O2- = CaT[13C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C]O[18O]2- = CaT[13C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C][18O]O[18O]- = CaT[13C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C][18O]2O- = CaT[13C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C][18O]3- = CaT[13C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C]O3- = CaT[14C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C]O2[18O]- = CaT[14C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C]O[18O]O- = CaT[14C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C][18O]O2- = CaT[14C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C]O[18O]2- = CaT[14C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C][18O]O[18O]- = CaT[14C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C][18O]2O- = CaT[14C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C][18O]3- = CaT[14C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 # # CaSO4 reactions # @@ -4858,13 +4862,13 @@ MgHCO3+ + T[14C][18O]3- = MgT[14C][18O]3+ + HCO3- MgSO4 + [34S]O4-2 = Mg[34S]O4 + SO4-2 # # Missing MgPO4- reactions -# +# # # Missing MgHPO4 reactions -# +# # # Missing Mg2PO4+ reactions -# +# # # NaOH reactions # @@ -4982,7 +4986,7 @@ KOH + OT- = KOT + OH- KOH + [18O]T- = K[18O]T + OH- # # KSO4- reactions -# +# KSO4- + [34S]O4-2 = K[34S]O4- + SO4-2 # # Added FeOH+ reactions 16Dec09 @@ -5098,171 +5102,171 @@ FeHSO4+ + T[34S]O4- = FeT[34S]O4+ + HSO4- # Added Fe(HS)2 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(HS)2 + HS- + DS- = FeHSDS + 2HS- -Fe(HS)2 + HS- + TS- = FeHSTS + 2HS- -Fe(HS)2 + HS- + H[34S]- = FeHSH[34S] + 2HS- -Fe(HS)2 + HS- + D[34S]- = FeHSD[34S] + 2HS- -Fe(HS)2 + HS- + T[34S]- = FeHST[34S] + 2HS- -Fe(HS)2 + DS- + HS- = FeDSHS + 2HS- -Fe(HS)2 + DS- + DS- = FeDSDS + 2HS- -Fe(HS)2 + DS- + TS- = FeDSTS + 2HS- -Fe(HS)2 + DS- + H[34S]- = FeDSH[34S] + 2HS- -Fe(HS)2 + DS- + D[34S]- = FeDSD[34S] + 2HS- -Fe(HS)2 + DS- + T[34S]- = FeDST[34S] + 2HS- -Fe(HS)2 + TS- + HS- = FeTSHS + 2HS- -Fe(HS)2 + TS- + DS- = FeTSDS + 2HS- -Fe(HS)2 + TS- + H[34S]- = FeTSH[34S] + 2HS- -Fe(HS)2 + TS- + D[34S]- = FeTSD[34S] + 2HS- -Fe(HS)2 + H[34S]- + HS- = FeH[34S]HS + 2HS- -Fe(HS)2 + H[34S]- + DS- = FeH[34S]DS + 2HS- -Fe(HS)2 + H[34S]- + TS- = FeH[34S]TS + 2HS- -Fe(HS)2 + H[34S]- + H[34S]- = FeH[34S]H[34S] + 2HS- -Fe(HS)2 + H[34S]- + D[34S]- = FeH[34S]D[34S] + 2HS- -Fe(HS)2 + H[34S]- + T[34S]- = FeH[34S]T[34S] + 2HS- -Fe(HS)2 + D[34S]- + HS- = FeD[34S]HS + 2HS- -Fe(HS)2 + D[34S]- + DS- = FeD[34S]DS + 2HS- -Fe(HS)2 + D[34S]- + TS- = FeD[34S]TS + 2HS- -Fe(HS)2 + D[34S]- + H[34S]- = FeD[34S]H[34S] + 2HS- -Fe(HS)2 + D[34S]- + D[34S]- = FeD[34S]D[34S] + 2HS- -Fe(HS)2 + D[34S]- + T[34S]- = FeD[34S]T[34S] + 2HS- -Fe(HS)2 + T[34S]- + HS- = FeT[34S]HS + 2HS- -Fe(HS)2 + T[34S]- + DS- = FeT[34S]DS + 2HS- -Fe(HS)2 + T[34S]- + H[34S]- = FeT[34S]H[34S] + 2HS- -Fe(HS)2 + T[34S]- + D[34S]- = FeT[34S]D[34S] + 2HS- +Fe(HS)2 + HS- + DS- = FeHSDS + 2 HS- +Fe(HS)2 + HS- + TS- = FeHSTS + 2 HS- +Fe(HS)2 + HS- + H[34S]- = FeHSH[34S] + 2 HS- +Fe(HS)2 + HS- + D[34S]- = FeHSD[34S] + 2 HS- +Fe(HS)2 + HS- + T[34S]- = FeHST[34S] + 2 HS- +Fe(HS)2 + DS- + HS- = FeDSHS + 2 HS- +Fe(HS)2 + DS- + DS- = FeDSDS + 2 HS- +Fe(HS)2 + DS- + TS- = FeDSTS + 2 HS- +Fe(HS)2 + DS- + H[34S]- = FeDSH[34S] + 2 HS- +Fe(HS)2 + DS- + D[34S]- = FeDSD[34S] + 2 HS- +Fe(HS)2 + DS- + T[34S]- = FeDST[34S] + 2 HS- +Fe(HS)2 + TS- + HS- = FeTSHS + 2 HS- +Fe(HS)2 + TS- + DS- = FeTSDS + 2 HS- +Fe(HS)2 + TS- + H[34S]- = FeTSH[34S] + 2 HS- +Fe(HS)2 + TS- + D[34S]- = FeTSD[34S] + 2 HS- +Fe(HS)2 + H[34S]- + HS- = FeH[34S]HS + 2 HS- +Fe(HS)2 + H[34S]- + DS- = FeH[34S]DS + 2 HS- +Fe(HS)2 + H[34S]- + TS- = FeH[34S]TS + 2 HS- +Fe(HS)2 + H[34S]- + H[34S]- = FeH[34S]H[34S] + 2 HS- +Fe(HS)2 + H[34S]- + D[34S]- = FeH[34S]D[34S] + 2 HS- +Fe(HS)2 + H[34S]- + T[34S]- = FeH[34S]T[34S] + 2 HS- +Fe(HS)2 + D[34S]- + HS- = FeD[34S]HS + 2 HS- +Fe(HS)2 + D[34S]- + DS- = FeD[34S]DS + 2 HS- +Fe(HS)2 + D[34S]- + TS- = FeD[34S]TS + 2 HS- +Fe(HS)2 + D[34S]- + H[34S]- = FeD[34S]H[34S] + 2 HS- +Fe(HS)2 + D[34S]- + D[34S]- = FeD[34S]D[34S] + 2 HS- +Fe(HS)2 + D[34S]- + T[34S]- = FeD[34S]T[34S] + 2 HS- +Fe(HS)2 + T[34S]- + HS- = FeT[34S]HS + 2 HS- +Fe(HS)2 + T[34S]- + DS- = FeT[34S]DS + 2 HS- +Fe(HS)2 + T[34S]- + H[34S]- = FeT[34S]H[34S] + 2 HS- +Fe(HS)2 + T[34S]- + D[34S]- = FeT[34S]D[34S] + 2 HS- # # Added Fe(HS)3- reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(HS)3- + HS- + HS- + DS- = FeHSHSDS- + 3HS- -Fe(HS)3- + HS- + HS- + TS- = FeHSHSTS- + 3HS- -Fe(HS)3- + HS- + HS- + H[34S]- = FeHSHSH[34S]- + 3HS- -Fe(HS)3- + HS- + HS- + D[34S]- = FeHSHSD[34S]- + 3HS- -Fe(HS)3- + HS- + HS- + T[34S]- = FeHSHST[34S]- + 3HS- -Fe(HS)3- + HS- + DS- + HS- = FeHSDSHS- + 3HS- -Fe(HS)3- + HS- + DS- + DS- = FeHSDSDS- + 3HS- -Fe(HS)3- + HS- + DS- + TS- = FeHSDSTS- + 3HS- -Fe(HS)3- + HS- + DS- + H[34S]- = FeHSDSH[34S]- + 3HS- -Fe(HS)3- + HS- + DS- + D[34S]- = FeHSDSD[34S]- + 3HS- -Fe(HS)3- + HS- + DS- + T[34S]- = FeHSDST[34S]- + 3HS- -Fe(HS)3- + HS- + TS- + HS- = FeHSTSHS- + 3HS- -Fe(HS)3- + HS- + TS- + DS- = FeHSTSDS- + 3HS- -Fe(HS)3- + HS- + TS- + H[34S]- = FeHSTSH[34S]- + 3HS- -Fe(HS)3- + HS- + TS- + D[34S]- = FeHSTSD[34S]- + 3HS- -Fe(HS)3- + HS- + H[34S]- + HS- = FeHSH[34S]HS- + 3HS- -Fe(HS)3- + HS- + H[34S]- + DS- = FeHSH[34S]DS- + 3HS- -Fe(HS)3- + HS- + H[34S]- + TS- = FeHSH[34S]TS- + 3HS- -Fe(HS)3- + HS- + H[34S]- + H[34S]- = FeHSH[34S]H[34S]- + 3HS- -Fe(HS)3- + HS- + H[34S]- + D[34S]- = FeHSH[34S]D[34S]- + 3HS- -Fe(HS)3- + HS- + H[34S]- + T[34S]- = FeHSH[34S]T[34S]- + 3HS- -Fe(HS)3- + HS- + D[34S]- + HS- = FeHSD[34S]HS- + 3HS- -Fe(HS)3- + HS- + D[34S]- + DS- = FeHSD[34S]DS- + 3HS- -Fe(HS)3- + HS- + D[34S]- + TS- = FeHSD[34S]TS- + 3HS- -Fe(HS)3- + HS- + D[34S]- + H[34S]- = FeHSD[34S]H[34S]- + 3HS- -Fe(HS)3- + HS- + D[34S]- + D[34S]- = FeHSD[34S]D[34S]- + 3HS- -Fe(HS)3- + HS- + D[34S]- + T[34S]- = FeHSD[34S]T[34S]- + 3HS- -Fe(HS)3- + HS- + T[34S]- + HS- = FeHST[34S]HS- + 3HS- -Fe(HS)3- + HS- + T[34S]- + DS- = FeHST[34S]DS- + 3HS- -Fe(HS)3- + HS- + T[34S]- + H[34S]- = FeHST[34S]H[34S]- + 3HS- -Fe(HS)3- + HS- + T[34S]- + D[34S]- = FeHST[34S]D[34S]- + 3HS- -Fe(HS)3- + DS- + HS- + HS- = FeDSHSHS- + 3HS- -Fe(HS)3- + DS- + HS- + DS- = FeDSHSDS- + 3HS- -Fe(HS)3- + DS- + HS- + TS- = FeDSHSTS- + 3HS- -Fe(HS)3- + DS- + HS- + H[34S]- = FeDSHSH[34S]- + 3HS- -Fe(HS)3- + DS- + HS- + D[34S]- = FeDSHSD[34S]- + 3HS- -Fe(HS)3- + DS- + HS- + T[34S]- = FeDSHST[34S]- + 3HS- -Fe(HS)3- + DS- + DS- + HS- = FeDSDSHS- + 3HS- -Fe(HS)3- + DS- + DS- + TS- = FeDSDSTS- + 3HS- -Fe(HS)3- + DS- + DS- + H[34S]- = FeDSDSH[34S]- + 3HS- -Fe(HS)3- + DS- + DS- + T[34S]- = FeDSDST[34S]- + 3HS- -Fe(HS)3- + DS- + TS- + HS- = FeDSTSHS- + 3HS- -Fe(HS)3- + DS- + TS- + DS- = FeDSTSDS- + 3HS- -Fe(HS)3- + DS- + TS- + H[34S]- = FeDSTSH[34S]- + 3HS- -Fe(HS)3- + DS- + TS- + D[34S]- = FeDSTSD[34S]- + 3HS- -Fe(HS)3- + DS- + H[34S]- + HS- = FeDSH[34S]HS- + 3HS- -Fe(HS)3- + DS- + H[34S]- + DS- = FeDSH[34S]DS- + 3HS- -Fe(HS)3- + DS- + H[34S]- + TS- = FeDSH[34S]TS- + 3HS- -Fe(HS)3- + DS- + H[34S]- + H[34S]- = FeDSH[34S]H[34S]- + 3HS- -Fe(HS)3- + DS- + H[34S]- + D[34S]- = FeDSH[34S]D[34S]- + 3HS- -Fe(HS)3- + DS- + H[34S]- + T[34S]- = FeDSH[34S]T[34S]- + 3HS- -Fe(HS)3- + DS- + D[34S]- + HS- = FeDSD[34S]HS- + 3HS- -Fe(HS)3- + DS- + D[34S]- + TS- = FeDSD[34S]TS- + 3HS- -Fe(HS)3- + DS- + D[34S]- + H[34S]- = FeDSD[34S]H[34S]- + 3HS- -Fe(HS)3- + DS- + T[34S]- + HS- = FeDST[34S]HS- + 3HS- -Fe(HS)3- + DS- + T[34S]- + DS- = FeDST[34S]DS- + 3HS- -Fe(HS)3- + DS- + T[34S]- + H[34S]- = FeDST[34S]H[34S]- + 3HS- -Fe(HS)3- + TS- + HS- + HS- = FeTSHSHS- + 3HS- -Fe(HS)3- + TS- + HS- + DS- = FeTSHSDS- + 3HS- -Fe(HS)3- + TS- + HS- + H[34S]- = FeTSHSH[34S]- + 3HS- -Fe(HS)3- + TS- + HS- + D[34S]- = FeTSHSD[34S]- + 3HS- -Fe(HS)3- + TS- + DS- + HS- = FeTSDSHS- + 3HS- -Fe(HS)3- + TS- + DS- + DS- = FeTSDSDS- + 3HS- -Fe(HS)3- + TS- + DS- + H[34S]- = FeTSDSH[34S]- + 3HS- -Fe(HS)3- + TS- + DS- + D[34S]- = FeTSDSD[34S]- + 3HS- -Fe(HS)3- + TS- + H[34S]- + HS- = FeTSH[34S]HS- + 3HS- -Fe(HS)3- + TS- + H[34S]- + DS- = FeTSH[34S]DS- + 3HS- -Fe(HS)3- + TS- + H[34S]- + H[34S]- = FeTSH[34S]H[34S]- + 3HS- -Fe(HS)3- + TS- + H[34S]- + D[34S]- = FeTSH[34S]D[34S]- + 3HS- -Fe(HS)3- + TS- + D[34S]- + HS- = FeTSD[34S]HS- + 3HS- -Fe(HS)3- + TS- + D[34S]- + DS- = FeTSD[34S]DS- + 3HS- -Fe(HS)3- + TS- + D[34S]- + H[34S]- = FeTSD[34S]H[34S]- + 3HS- -Fe(HS)3- + H[34S]- + HS- + HS- = FeH[34S]HSHS- + 3HS- -Fe(HS)3- + H[34S]- + HS- + DS- = FeH[34S]HSDS- + 3HS- -Fe(HS)3- + H[34S]- + HS- + TS- = FeH[34S]HSTS- + 3HS- -Fe(HS)3- + H[34S]- + HS- + H[34S]- = FeH[34S]HSH[34S]- + 3HS- -Fe(HS)3- + H[34S]- + HS- + D[34S]- = FeH[34S]HSD[34S]- + 3HS- -Fe(HS)3- + H[34S]- + HS- + T[34S]- = FeH[34S]HST[34S]- + 3HS- -Fe(HS)3- + H[34S]- + DS- + HS- = FeH[34S]DSHS- + 3HS- -Fe(HS)3- + H[34S]- + DS- + DS- = FeH[34S]DSDS- + 3HS- -Fe(HS)3- + H[34S]- + DS- + TS- = FeH[34S]DSTS- + 3HS- -Fe(HS)3- + H[34S]- + DS- + H[34S]- = FeH[34S]DSH[34S]- + 3HS- -Fe(HS)3- + H[34S]- + DS- + D[34S]- = FeH[34S]DSD[34S]- + 3HS- -Fe(HS)3- + H[34S]- + DS- + T[34S]- = FeH[34S]DST[34S]- + 3HS- -Fe(HS)3- + H[34S]- + TS- + HS- = FeH[34S]TSHS- + 3HS- -Fe(HS)3- + H[34S]- + TS- + DS- = FeH[34S]TSDS- + 3HS- -Fe(HS)3- + H[34S]- + TS- + H[34S]- = FeH[34S]TSH[34S]- + 3HS- -Fe(HS)3- + H[34S]- + TS- + D[34S]- = FeH[34S]TSD[34S]- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + HS- = FeH[34S]H[34S]HS- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + DS- = FeH[34S]H[34S]DS- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + TS- = FeH[34S]H[34S]TS- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + H[34S]- = FeH[34S]H[34S]H[34S]- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + D[34S]- = FeH[34S]H[34S]D[34S]- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + T[34S]- = FeH[34S]H[34S]T[34S]- + 3HS- -Fe(HS)3- + H[34S]- + D[34S]- + HS- = FeH[34S]D[34S]HS- + 3HS- -Fe(HS)3- + H[34S]- + D[34S]- + DS- = FeH[34S]D[34S]DS- + 3HS- -Fe(HS)3- + H[34S]- + D[34S]- + TS- = FeH[34S]D[34S]TS- + 3HS- -Fe(HS)3- + H[34S]- + D[34S]- + H[34S]- = FeH[34S]D[34S]H[34S]- + 3HS- -Fe(HS)3- + H[34S]- + T[34S]- + HS- = FeH[34S]T[34S]HS- + 3HS- -Fe(HS)3- + H[34S]- + T[34S]- + DS- = FeH[34S]T[34S]DS- + 3HS- -Fe(HS)3- + H[34S]- + T[34S]- + H[34S]- = FeH[34S]T[34S]H[34S]- + 3HS- -Fe(HS)3- + D[34S]- + HS- + HS- = FeD[34S]HSHS- + 3HS- -Fe(HS)3- + D[34S]- + HS- + DS- = FeD[34S]HSDS- + 3HS- -Fe(HS)3- + D[34S]- + HS- + TS- = FeD[34S]HSTS- + 3HS- -Fe(HS)3- + D[34S]- + HS- + H[34S]- = FeD[34S]HSH[34S]- + 3HS- -Fe(HS)3- + D[34S]- + HS- + D[34S]- = FeD[34S]HSD[34S]- + 3HS- -Fe(HS)3- + D[34S]- + HS- + T[34S]- = FeD[34S]HST[34S]- + 3HS- -Fe(HS)3- + D[34S]- + DS- + HS- = FeD[34S]DSHS- + 3HS- -Fe(HS)3- + D[34S]- + DS- + TS- = FeD[34S]DSTS- + 3HS- -Fe(HS)3- + D[34S]- + DS- + H[34S]- = FeD[34S]DSH[34S]- + 3HS- -Fe(HS)3- + D[34S]- + TS- + HS- = FeD[34S]TSHS- + 3HS- -Fe(HS)3- + D[34S]- + TS- + DS- = FeD[34S]TSDS- + 3HS- -Fe(HS)3- + D[34S]- + TS- + H[34S]- = FeD[34S]TSH[34S]- + 3HS- -Fe(HS)3- + D[34S]- + H[34S]- + HS- = FeD[34S]H[34S]HS- + 3HS- -Fe(HS)3- + D[34S]- + H[34S]- + DS- = FeD[34S]H[34S]DS- + 3HS- -Fe(HS)3- + D[34S]- + H[34S]- + TS- = FeD[34S]H[34S]TS- + 3HS- -Fe(HS)3- + D[34S]- + H[34S]- + H[34S]- = FeD[34S]H[34S]H[34S]- + 3HS- -Fe(HS)3- + D[34S]- + D[34S]- + HS- = FeD[34S]D[34S]HS- + 3HS- -Fe(HS)3- + D[34S]- + T[34S]- + HS- = FeD[34S]T[34S]HS- + 3HS- -Fe(HS)3- + T[34S]- + HS- + HS- = FeT[34S]HSHS- + 3HS- -Fe(HS)3- + T[34S]- + HS- + DS- = FeT[34S]HSDS- + 3HS- -Fe(HS)3- + T[34S]- + HS- + H[34S]- = FeT[34S]HSH[34S]- + 3HS- -Fe(HS)3- + T[34S]- + HS- + D[34S]- = FeT[34S]HSD[34S]- + 3HS- -Fe(HS)3- + T[34S]- + DS- + HS- = FeT[34S]DSHS- + 3HS- -Fe(HS)3- + T[34S]- + DS- + DS- = FeT[34S]DSDS- + 3HS- -Fe(HS)3- + T[34S]- + DS- + H[34S]- = FeT[34S]DSH[34S]- + 3HS- -Fe(HS)3- + T[34S]- + H[34S]- + HS- = FeT[34S]H[34S]HS- + 3HS- -Fe(HS)3- + T[34S]- + H[34S]- + DS- = FeT[34S]H[34S]DS- + 3HS- -Fe(HS)3- + T[34S]- + H[34S]- + H[34S]- = FeT[34S]H[34S]H[34S]- + 3HS- -Fe(HS)3- + T[34S]- + D[34S]- + HS- = FeT[34S]D[34S]HS- + 3HS- +Fe(HS)3- + HS- + HS- + DS- = FeHSHSDS- + 3 HS- +Fe(HS)3- + HS- + HS- + TS- = FeHSHSTS- + 3 HS- +Fe(HS)3- + HS- + HS- + H[34S]- = FeHSHSH[34S]- + 3 HS- +Fe(HS)3- + HS- + HS- + D[34S]- = FeHSHSD[34S]- + 3 HS- +Fe(HS)3- + HS- + HS- + T[34S]- = FeHSHST[34S]- + 3 HS- +Fe(HS)3- + HS- + DS- + HS- = FeHSDSHS- + 3 HS- +Fe(HS)3- + HS- + DS- + DS- = FeHSDSDS- + 3 HS- +Fe(HS)3- + HS- + DS- + TS- = FeHSDSTS- + 3 HS- +Fe(HS)3- + HS- + DS- + H[34S]- = FeHSDSH[34S]- + 3 HS- +Fe(HS)3- + HS- + DS- + D[34S]- = FeHSDSD[34S]- + 3 HS- +Fe(HS)3- + HS- + DS- + T[34S]- = FeHSDST[34S]- + 3 HS- +Fe(HS)3- + HS- + TS- + HS- = FeHSTSHS- + 3 HS- +Fe(HS)3- + HS- + TS- + DS- = FeHSTSDS- + 3 HS- +Fe(HS)3- + HS- + TS- + H[34S]- = FeHSTSH[34S]- + 3 HS- +Fe(HS)3- + HS- + TS- + D[34S]- = FeHSTSD[34S]- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + HS- = FeHSH[34S]HS- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + DS- = FeHSH[34S]DS- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + TS- = FeHSH[34S]TS- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + H[34S]- = FeHSH[34S]H[34S]- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + D[34S]- = FeHSH[34S]D[34S]- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + T[34S]- = FeHSH[34S]T[34S]- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + HS- = FeHSD[34S]HS- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + DS- = FeHSD[34S]DS- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + TS- = FeHSD[34S]TS- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + H[34S]- = FeHSD[34S]H[34S]- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + D[34S]- = FeHSD[34S]D[34S]- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + T[34S]- = FeHSD[34S]T[34S]- + 3 HS- +Fe(HS)3- + HS- + T[34S]- + HS- = FeHST[34S]HS- + 3 HS- +Fe(HS)3- + HS- + T[34S]- + DS- = FeHST[34S]DS- + 3 HS- +Fe(HS)3- + HS- + T[34S]- + H[34S]- = FeHST[34S]H[34S]- + 3 HS- +Fe(HS)3- + HS- + T[34S]- + D[34S]- = FeHST[34S]D[34S]- + 3 HS- +Fe(HS)3- + DS- + HS- + HS- = FeDSHSHS- + 3 HS- +Fe(HS)3- + DS- + HS- + DS- = FeDSHSDS- + 3 HS- +Fe(HS)3- + DS- + HS- + TS- = FeDSHSTS- + 3 HS- +Fe(HS)3- + DS- + HS- + H[34S]- = FeDSHSH[34S]- + 3 HS- +Fe(HS)3- + DS- + HS- + D[34S]- = FeDSHSD[34S]- + 3 HS- +Fe(HS)3- + DS- + HS- + T[34S]- = FeDSHST[34S]- + 3 HS- +Fe(HS)3- + DS- + DS- + HS- = FeDSDSHS- + 3 HS- +Fe(HS)3- + DS- + DS- + TS- = FeDSDSTS- + 3 HS- +Fe(HS)3- + DS- + DS- + H[34S]- = FeDSDSH[34S]- + 3 HS- +Fe(HS)3- + DS- + DS- + T[34S]- = FeDSDST[34S]- + 3 HS- +Fe(HS)3- + DS- + TS- + HS- = FeDSTSHS- + 3 HS- +Fe(HS)3- + DS- + TS- + DS- = FeDSTSDS- + 3 HS- +Fe(HS)3- + DS- + TS- + H[34S]- = FeDSTSH[34S]- + 3 HS- +Fe(HS)3- + DS- + TS- + D[34S]- = FeDSTSD[34S]- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + HS- = FeDSH[34S]HS- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + DS- = FeDSH[34S]DS- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + TS- = FeDSH[34S]TS- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + H[34S]- = FeDSH[34S]H[34S]- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + D[34S]- = FeDSH[34S]D[34S]- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + T[34S]- = FeDSH[34S]T[34S]- + 3 HS- +Fe(HS)3- + DS- + D[34S]- + HS- = FeDSD[34S]HS- + 3 HS- +Fe(HS)3- + DS- + D[34S]- + TS- = FeDSD[34S]TS- + 3 HS- +Fe(HS)3- + DS- + D[34S]- + H[34S]- = FeDSD[34S]H[34S]- + 3 HS- +Fe(HS)3- + DS- + T[34S]- + HS- = FeDST[34S]HS- + 3 HS- +Fe(HS)3- + DS- + T[34S]- + DS- = FeDST[34S]DS- + 3 HS- +Fe(HS)3- + DS- + T[34S]- + H[34S]- = FeDST[34S]H[34S]- + 3 HS- +Fe(HS)3- + TS- + HS- + HS- = FeTSHSHS- + 3 HS- +Fe(HS)3- + TS- + HS- + DS- = FeTSHSDS- + 3 HS- +Fe(HS)3- + TS- + HS- + H[34S]- = FeTSHSH[34S]- + 3 HS- +Fe(HS)3- + TS- + HS- + D[34S]- = FeTSHSD[34S]- + 3 HS- +Fe(HS)3- + TS- + DS- + HS- = FeTSDSHS- + 3 HS- +Fe(HS)3- + TS- + DS- + DS- = FeTSDSDS- + 3 HS- +Fe(HS)3- + TS- + DS- + H[34S]- = FeTSDSH[34S]- + 3 HS- +Fe(HS)3- + TS- + DS- + D[34S]- = FeTSDSD[34S]- + 3 HS- +Fe(HS)3- + TS- + H[34S]- + HS- = FeTSH[34S]HS- + 3 HS- +Fe(HS)3- + TS- + H[34S]- + DS- = FeTSH[34S]DS- + 3 HS- +Fe(HS)3- + TS- + H[34S]- + H[34S]- = FeTSH[34S]H[34S]- + 3 HS- +Fe(HS)3- + TS- + H[34S]- + D[34S]- = FeTSH[34S]D[34S]- + 3 HS- +Fe(HS)3- + TS- + D[34S]- + HS- = FeTSD[34S]HS- + 3 HS- +Fe(HS)3- + TS- + D[34S]- + DS- = FeTSD[34S]DS- + 3 HS- +Fe(HS)3- + TS- + D[34S]- + H[34S]- = FeTSD[34S]H[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + HS- = FeH[34S]HSHS- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + DS- = FeH[34S]HSDS- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + TS- = FeH[34S]HSTS- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + H[34S]- = FeH[34S]HSH[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + D[34S]- = FeH[34S]HSD[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + T[34S]- = FeH[34S]HST[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + HS- = FeH[34S]DSHS- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + DS- = FeH[34S]DSDS- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + TS- = FeH[34S]DSTS- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + H[34S]- = FeH[34S]DSH[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + D[34S]- = FeH[34S]DSD[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + T[34S]- = FeH[34S]DST[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + TS- + HS- = FeH[34S]TSHS- + 3 HS- +Fe(HS)3- + H[34S]- + TS- + DS- = FeH[34S]TSDS- + 3 HS- +Fe(HS)3- + H[34S]- + TS- + H[34S]- = FeH[34S]TSH[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + TS- + D[34S]- = FeH[34S]TSD[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + HS- = FeH[34S]H[34S]HS- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + DS- = FeH[34S]H[34S]DS- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + TS- = FeH[34S]H[34S]TS- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + H[34S]- = FeH[34S]H[34S]H[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + D[34S]- = FeH[34S]H[34S]D[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + T[34S]- = FeH[34S]H[34S]T[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + D[34S]- + HS- = FeH[34S]D[34S]HS- + 3 HS- +Fe(HS)3- + H[34S]- + D[34S]- + DS- = FeH[34S]D[34S]DS- + 3 HS- +Fe(HS)3- + H[34S]- + D[34S]- + TS- = FeH[34S]D[34S]TS- + 3 HS- +Fe(HS)3- + H[34S]- + D[34S]- + H[34S]- = FeH[34S]D[34S]H[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + T[34S]- + HS- = FeH[34S]T[34S]HS- + 3 HS- +Fe(HS)3- + H[34S]- + T[34S]- + DS- = FeH[34S]T[34S]DS- + 3 HS- +Fe(HS)3- + H[34S]- + T[34S]- + H[34S]- = FeH[34S]T[34S]H[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + HS- = FeD[34S]HSHS- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + DS- = FeD[34S]HSDS- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + TS- = FeD[34S]HSTS- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + H[34S]- = FeD[34S]HSH[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + D[34S]- = FeD[34S]HSD[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + T[34S]- = FeD[34S]HST[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + DS- + HS- = FeD[34S]DSHS- + 3 HS- +Fe(HS)3- + D[34S]- + DS- + TS- = FeD[34S]DSTS- + 3 HS- +Fe(HS)3- + D[34S]- + DS- + H[34S]- = FeD[34S]DSH[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + TS- + HS- = FeD[34S]TSHS- + 3 HS- +Fe(HS)3- + D[34S]- + TS- + DS- = FeD[34S]TSDS- + 3 HS- +Fe(HS)3- + D[34S]- + TS- + H[34S]- = FeD[34S]TSH[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + H[34S]- + HS- = FeD[34S]H[34S]HS- + 3 HS- +Fe(HS)3- + D[34S]- + H[34S]- + DS- = FeD[34S]H[34S]DS- + 3 HS- +Fe(HS)3- + D[34S]- + H[34S]- + TS- = FeD[34S]H[34S]TS- + 3 HS- +Fe(HS)3- + D[34S]- + H[34S]- + H[34S]- = FeD[34S]H[34S]H[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + D[34S]- + HS- = FeD[34S]D[34S]HS- + 3 HS- +Fe(HS)3- + D[34S]- + T[34S]- + HS- = FeD[34S]T[34S]HS- + 3 HS- +Fe(HS)3- + T[34S]- + HS- + HS- = FeT[34S]HSHS- + 3 HS- +Fe(HS)3- + T[34S]- + HS- + DS- = FeT[34S]HSDS- + 3 HS- +Fe(HS)3- + T[34S]- + HS- + H[34S]- = FeT[34S]HSH[34S]- + 3 HS- +Fe(HS)3- + T[34S]- + HS- + D[34S]- = FeT[34S]HSD[34S]- + 3 HS- +Fe(HS)3- + T[34S]- + DS- + HS- = FeT[34S]DSHS- + 3 HS- +Fe(HS)3- + T[34S]- + DS- + DS- = FeT[34S]DSDS- + 3 HS- +Fe(HS)3- + T[34S]- + DS- + H[34S]- = FeT[34S]DSH[34S]- + 3 HS- +Fe(HS)3- + T[34S]- + H[34S]- + HS- = FeT[34S]H[34S]HS- + 3 HS- +Fe(HS)3- + T[34S]- + H[34S]- + DS- = FeT[34S]H[34S]DS- + 3 HS- +Fe(HS)3- + T[34S]- + H[34S]- + H[34S]- = FeT[34S]H[34S]H[34S]- + 3 HS- +Fe(HS)3- + T[34S]- + D[34S]- + HS- = FeT[34S]D[34S]HS- + 3 HS- # # Missing FeHPO4 reactions # @@ -5281,919 +5285,919 @@ FeOH+2 + [18O]T- = Fe[18O]T+2 + OH- # Added Fe(OH)2+ reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(OH)2+ + OH- + OD- = FeOHOD+ + 2OH- -Fe(OH)2+ + OH- + OT- = FeOHOT+ + 2OH- -Fe(OH)2+ + OH- + [18O]H- = FeOH[18O]H+ + 2OH- -Fe(OH)2+ + OH- + [18O]D- = FeOH[18O]D+ + 2OH- -Fe(OH)2+ + OH- + [18O]T- = FeOH[18O]T+ + 2OH- -Fe(OH)2+ + OD- + OH- = FeODOH+ + 2OH- -Fe(OH)2+ + OD- + OD- = FeODOD+ + 2OH- -Fe(OH)2+ + OD- + OT- = FeODOT+ + 2OH- -Fe(OH)2+ + OD- + [18O]H- = FeOD[18O]H+ + 2OH- -Fe(OH)2+ + OD- + [18O]D- = FeOD[18O]D+ + 2OH- -Fe(OH)2+ + OD- + [18O]T- = FeOD[18O]T+ + 2OH- -Fe(OH)2+ + OT- + OH- = FeOTOH+ + 2OH- -Fe(OH)2+ + OT- + OD- = FeOTOD+ + 2OH- -Fe(OH)2+ + OT- + [18O]H- = FeOT[18O]H+ + 2OH- -Fe(OH)2+ + OT- + [18O]D- = FeOT[18O]D+ + 2OH- -Fe(OH)2+ + [18O]H- + OH- = Fe[18O]HOH+ + 2OH- -Fe(OH)2+ + [18O]H- + OD- = Fe[18O]HOD+ + 2OH- -Fe(OH)2+ + [18O]H- + OT- = Fe[18O]HOT+ + 2OH- -Fe(OH)2+ + [18O]H- + [18O]H- = Fe[18O]H[18O]H+ + 2OH- -Fe(OH)2+ + [18O]H- + [18O]D- = Fe[18O]H[18O]D+ + 2OH- -Fe(OH)2+ + [18O]H- + [18O]T- = Fe[18O]H[18O]T+ + 2OH- -Fe(OH)2+ + [18O]D- + OH- = Fe[18O]DOH+ + 2OH- -Fe(OH)2+ + [18O]D- + OD- = Fe[18O]DOD+ + 2OH- -Fe(OH)2+ + [18O]D- + OT- = Fe[18O]DOT+ + 2OH- -Fe(OH)2+ + [18O]D- + [18O]H- = Fe[18O]D[18O]H+ + 2OH- -Fe(OH)2+ + [18O]D- + [18O]D- = Fe[18O]D[18O]D+ + 2OH- -Fe(OH)2+ + [18O]D- + [18O]T- = Fe[18O]D[18O]T+ + 2OH- -Fe(OH)2+ + [18O]T- + OH- = Fe[18O]TOH+ + 2OH- -Fe(OH)2+ + [18O]T- + OD- = Fe[18O]TOD+ + 2OH- -Fe(OH)2+ + [18O]T- + [18O]H- = Fe[18O]T[18O]H+ + 2OH- -Fe(OH)2+ + [18O]T- + [18O]D- = Fe[18O]T[18O]D+ + 2OH- +Fe(OH)2+ + OH- + OD- = FeOHOD+ + 2 OH- +Fe(OH)2+ + OH- + OT- = FeOHOT+ + 2 OH- +Fe(OH)2+ + OH- + [18O]H- = FeOH[18O]H+ + 2 OH- +Fe(OH)2+ + OH- + [18O]D- = FeOH[18O]D+ + 2 OH- +Fe(OH)2+ + OH- + [18O]T- = FeOH[18O]T+ + 2 OH- +Fe(OH)2+ + OD- + OH- = FeODOH+ + 2 OH- +Fe(OH)2+ + OD- + OD- = FeODOD+ + 2 OH- +Fe(OH)2+ + OD- + OT- = FeODOT+ + 2 OH- +Fe(OH)2+ + OD- + [18O]H- = FeOD[18O]H+ + 2 OH- +Fe(OH)2+ + OD- + [18O]D- = FeOD[18O]D+ + 2 OH- +Fe(OH)2+ + OD- + [18O]T- = FeOD[18O]T+ + 2 OH- +Fe(OH)2+ + OT- + OH- = FeOTOH+ + 2 OH- +Fe(OH)2+ + OT- + OD- = FeOTOD+ + 2 OH- +Fe(OH)2+ + OT- + [18O]H- = FeOT[18O]H+ + 2 OH- +Fe(OH)2+ + OT- + [18O]D- = FeOT[18O]D+ + 2 OH- +Fe(OH)2+ + [18O]H- + OH- = Fe[18O]HOH+ + 2 OH- +Fe(OH)2+ + [18O]H- + OD- = Fe[18O]HOD+ + 2 OH- +Fe(OH)2+ + [18O]H- + OT- = Fe[18O]HOT+ + 2 OH- +Fe(OH)2+ + [18O]H- + [18O]H- = Fe[18O]H[18O]H+ + 2 OH- +Fe(OH)2+ + [18O]H- + [18O]D- = Fe[18O]H[18O]D+ + 2 OH- +Fe(OH)2+ + [18O]H- + [18O]T- = Fe[18O]H[18O]T+ + 2 OH- +Fe(OH)2+ + [18O]D- + OH- = Fe[18O]DOH+ + 2 OH- +Fe(OH)2+ + [18O]D- + OD- = Fe[18O]DOD+ + 2 OH- +Fe(OH)2+ + [18O]D- + OT- = Fe[18O]DOT+ + 2 OH- +Fe(OH)2+ + [18O]D- + [18O]H- = Fe[18O]D[18O]H+ + 2 OH- +Fe(OH)2+ + [18O]D- + [18O]D- = Fe[18O]D[18O]D+ + 2 OH- +Fe(OH)2+ + [18O]D- + [18O]T- = Fe[18O]D[18O]T+ + 2 OH- +Fe(OH)2+ + [18O]T- + OH- = Fe[18O]TOH+ + 2 OH- +Fe(OH)2+ + [18O]T- + OD- = Fe[18O]TOD+ + 2 OH- +Fe(OH)2+ + [18O]T- + [18O]H- = Fe[18O]T[18O]H+ + 2 OH- +Fe(OH)2+ + [18O]T- + [18O]D- = Fe[18O]T[18O]D+ + 2 OH- # # Added Fe(OH)3 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(OH)3 + OH- + OH- + OD- = FeOHOHOD + 3OH- -Fe(OH)3 + OH- + OH- + OT- = FeOHOHOT + 3OH- -Fe(OH)3 + OH- + OH- + [18O]H- = FeOHOH[18O]H + 3OH- -Fe(OH)3 + OH- + OH- + [18O]D- = FeOHOH[18O]D + 3OH- -Fe(OH)3 + OH- + OH- + [18O]T- = FeOHOH[18O]T + 3OH- -Fe(OH)3 + OH- + OD- + OH- = FeOHODOH + 3OH- -Fe(OH)3 + OH- + OD- + OD- = FeOHODOD + 3OH- -Fe(OH)3 + OH- + OD- + OT- = FeOHODOT + 3OH- -Fe(OH)3 + OH- + OD- + [18O]H- = FeOHOD[18O]H + 3OH- -Fe(OH)3 + OH- + OD- + [18O]D- = FeOHOD[18O]D + 3OH- -Fe(OH)3 + OH- + OD- + [18O]T- = FeOHOD[18O]T + 3OH- -Fe(OH)3 + OH- + OT- + OH- = FeOHOTOH + 3OH- -Fe(OH)3 + OH- + OT- + OD- = FeOHOTOD + 3OH- -Fe(OH)3 + OH- + OT- + [18O]H- = FeOHOT[18O]H + 3OH- -Fe(OH)3 + OH- + OT- + [18O]D- = FeOHOT[18O]D + 3OH- -Fe(OH)3 + OH- + [18O]H- + OH- = FeOH[18O]HOH + 3OH- -Fe(OH)3 + OH- + [18O]H- + OD- = FeOH[18O]HOD + 3OH- -Fe(OH)3 + OH- + [18O]H- + OT- = FeOH[18O]HOT + 3OH- -Fe(OH)3 + OH- + [18O]H- + [18O]H- = FeOH[18O]H[18O]H + 3OH- -Fe(OH)3 + OH- + [18O]H- + [18O]D- = FeOH[18O]H[18O]D + 3OH- -Fe(OH)3 + OH- + [18O]H- + [18O]T- = FeOH[18O]H[18O]T + 3OH- -Fe(OH)3 + OH- + [18O]D- + OH- = FeOH[18O]DOH + 3OH- -Fe(OH)3 + OH- + [18O]D- + OD- = FeOH[18O]DOD + 3OH- -Fe(OH)3 + OH- + [18O]D- + OT- = FeOH[18O]DOT + 3OH- -Fe(OH)3 + OH- + [18O]D- + [18O]H- = FeOH[18O]D[18O]H + 3OH- -Fe(OH)3 + OH- + [18O]D- + [18O]D- = FeOH[18O]D[18O]D + 3OH- -Fe(OH)3 + OH- + [18O]D- + [18O]T- = FeOH[18O]D[18O]T + 3OH- -Fe(OH)3 + OH- + [18O]T- + OH- = FeOH[18O]TOH + 3OH- -Fe(OH)3 + OH- + [18O]T- + OD- = FeOH[18O]TOD + 3OH- -Fe(OH)3 + OH- + [18O]T- + [18O]H- = FeOH[18O]T[18O]H + 3OH- -Fe(OH)3 + OH- + [18O]T- + [18O]D- = FeOH[18O]T[18O]D + 3OH- -Fe(OH)3 + OD- + OH- + OH- = FeODOHOH + 3OH- -Fe(OH)3 + OD- + OH- + OD- = FeODOHOD + 3OH- -Fe(OH)3 + OD- + OH- + OT- = FeODOHOT + 3OH- -Fe(OH)3 + OD- + OH- + [18O]H- = FeODOH[18O]H + 3OH- -Fe(OH)3 + OD- + OH- + [18O]D- = FeODOH[18O]D + 3OH- -Fe(OH)3 + OD- + OH- + [18O]T- = FeODOH[18O]T + 3OH- -Fe(OH)3 + OD- + OD- + OH- = FeODODOH + 3OH- -Fe(OH)3 + OD- + OD- + OT- = FeODODOT + 3OH- -Fe(OH)3 + OD- + OD- + [18O]H- = FeODOD[18O]H + 3OH- -Fe(OH)3 + OD- + OD- + [18O]T- = FeODOD[18O]T + 3OH- -Fe(OH)3 + OD- + OT- + OH- = FeODOTOH + 3OH- -Fe(OH)3 + OD- + OT- + OD- = FeODOTOD + 3OH- -Fe(OH)3 + OD- + OT- + [18O]H- = FeODOT[18O]H + 3OH- -Fe(OH)3 + OD- + OT- + [18O]D- = FeODOT[18O]D + 3OH- -Fe(OH)3 + OD- + [18O]H- + OH- = FeOD[18O]HOH + 3OH- -Fe(OH)3 + OD- + [18O]H- + OD- = FeOD[18O]HOD + 3OH- -Fe(OH)3 + OD- + [18O]H- + OT- = FeOD[18O]HOT + 3OH- -Fe(OH)3 + OD- + [18O]H- + [18O]H- = FeOD[18O]H[18O]H + 3OH- -Fe(OH)3 + OD- + [18O]H- + [18O]D- = FeOD[18O]H[18O]D + 3OH- -Fe(OH)3 + OD- + [18O]H- + [18O]T- = FeOD[18O]H[18O]T + 3OH- -Fe(OH)3 + OD- + [18O]D- + OH- = FeOD[18O]DOH + 3OH- -Fe(OH)3 + OD- + [18O]D- + OT- = FeOD[18O]DOT + 3OH- -Fe(OH)3 + OD- + [18O]D- + [18O]H- = FeOD[18O]D[18O]H + 3OH- -Fe(OH)3 + OD- + [18O]T- + OH- = FeOD[18O]TOH + 3OH- -Fe(OH)3 + OD- + [18O]T- + OD- = FeOD[18O]TOD + 3OH- -Fe(OH)3 + OD- + [18O]T- + [18O]H- = FeOD[18O]T[18O]H + 3OH- -Fe(OH)3 + OT- + OH- + OH- = FeOTOHOH + 3OH- -Fe(OH)3 + OT- + OH- + OD- = FeOTOHOD + 3OH- -Fe(OH)3 + OT- + OH- + [18O]H- = FeOTOH[18O]H + 3OH- -Fe(OH)3 + OT- + OH- + [18O]D- = FeOTOH[18O]D + 3OH- -Fe(OH)3 + OT- + OD- + OH- = FeOTODOH + 3OH- -Fe(OH)3 + OT- + OD- + OD- = FeOTODOD + 3OH- -Fe(OH)3 + OT- + OD- + [18O]H- = FeOTOD[18O]H + 3OH- -Fe(OH)3 + OT- + OD- + [18O]D- = FeOTOD[18O]D + 3OH- -Fe(OH)3 + OT- + [18O]H- + OH- = FeOT[18O]HOH + 3OH- -Fe(OH)3 + OT- + [18O]H- + OD- = FeOT[18O]HOD + 3OH- -Fe(OH)3 + OT- + [18O]H- + [18O]H- = FeOT[18O]H[18O]H + 3OH- -Fe(OH)3 + OT- + [18O]H- + [18O]D- = FeOT[18O]H[18O]D + 3OH- -Fe(OH)3 + OT- + [18O]D- + OH- = FeOT[18O]DOH + 3OH- -Fe(OH)3 + OT- + [18O]D- + OD- = FeOT[18O]DOD + 3OH- -Fe(OH)3 + OT- + [18O]D- + [18O]H- = FeOT[18O]D[18O]H + 3OH- -Fe(OH)3 + [18O]H- + OH- + OH- = Fe[18O]HOHOH + 3OH- -Fe(OH)3 + [18O]H- + OH- + OD- = Fe[18O]HOHOD + 3OH- -Fe(OH)3 + [18O]H- + OH- + OT- = Fe[18O]HOHOT + 3OH- -Fe(OH)3 + [18O]H- + OH- + [18O]H- = Fe[18O]HOH[18O]H + 3OH- -Fe(OH)3 + [18O]H- + OH- + [18O]D- = Fe[18O]HOH[18O]D + 3OH- -Fe(OH)3 + [18O]H- + OH- + [18O]T- = Fe[18O]HOH[18O]T + 3OH- -Fe(OH)3 + [18O]H- + OD- + OH- = Fe[18O]HODOH + 3OH- -Fe(OH)3 + [18O]H- + OD- + OD- = Fe[18O]HODOD + 3OH- -Fe(OH)3 + [18O]H- + OD- + OT- = Fe[18O]HODOT + 3OH- -Fe(OH)3 + [18O]H- + OD- + [18O]H- = Fe[18O]HOD[18O]H + 3OH- -Fe(OH)3 + [18O]H- + OD- + [18O]D- = Fe[18O]HOD[18O]D + 3OH- -Fe(OH)3 + [18O]H- + OD- + [18O]T- = Fe[18O]HOD[18O]T + 3OH- -Fe(OH)3 + [18O]H- + OT- + OH- = Fe[18O]HOTOH + 3OH- -Fe(OH)3 + [18O]H- + OT- + OD- = Fe[18O]HOTOD + 3OH- -Fe(OH)3 + [18O]H- + OT- + [18O]H- = Fe[18O]HOT[18O]H + 3OH- -Fe(OH)3 + [18O]H- + OT- + [18O]D- = Fe[18O]HOT[18O]D + 3OH- -Fe(OH)3 + [18O]H- + [18O]H- + OH- = Fe[18O]H[18O]HOH + 3OH- -Fe(OH)3 + [18O]H- + [18O]H- + OD- = Fe[18O]H[18O]HOD + 3OH- -Fe(OH)3 + [18O]H- + [18O]H- + OT- = Fe[18O]H[18O]HOT + 3OH- -Fe(OH)3 + [18O]H- + [18O]D- + OH- = Fe[18O]H[18O]DOH + 3OH- -Fe(OH)3 + [18O]H- + [18O]D- + OD- = Fe[18O]H[18O]DOD + 3OH- -Fe(OH)3 + [18O]H- + [18O]D- + OT- = Fe[18O]H[18O]DOT + 3OH- -Fe(OH)3 + [18O]H- + [18O]T- + OH- = Fe[18O]H[18O]TOH + 3OH- -Fe(OH)3 + [18O]H- + [18O]T- + OD- = Fe[18O]H[18O]TOD + 3OH- -Fe(OH)3 + [18O]D- + OH- + OH- = Fe[18O]DOHOH + 3OH- -Fe(OH)3 + [18O]D- + OH- + OD- = Fe[18O]DOHOD + 3OH- -Fe(OH)3 + [18O]D- + OH- + OT- = Fe[18O]DOHOT + 3OH- -Fe(OH)3 + [18O]D- + OH- + [18O]H- = Fe[18O]DOH[18O]H + 3OH- -Fe(OH)3 + [18O]D- + OH- + [18O]D- = Fe[18O]DOH[18O]D + 3OH- -Fe(OH)3 + [18O]D- + OH- + [18O]T- = Fe[18O]DOH[18O]T + 3OH- -Fe(OH)3 + [18O]D- + OD- + OH- = Fe[18O]DODOH + 3OH- -Fe(OH)3 + [18O]D- + OD- + OT- = Fe[18O]DODOT + 3OH- -Fe(OH)3 + [18O]D- + OD- + [18O]H- = Fe[18O]DOD[18O]H + 3OH- -Fe(OH)3 + [18O]D- + OT- + OH- = Fe[18O]DOTOH + 3OH- -Fe(OH)3 + [18O]D- + OT- + OD- = Fe[18O]DOTOD + 3OH- -Fe(OH)3 + [18O]D- + OT- + [18O]H- = Fe[18O]DOT[18O]H + 3OH- -Fe(OH)3 + [18O]D- + [18O]H- + OH- = Fe[18O]D[18O]HOH + 3OH- -Fe(OH)3 + [18O]D- + [18O]H- + OD- = Fe[18O]D[18O]HOD + 3OH- -Fe(OH)3 + [18O]D- + [18O]H- + OT- = Fe[18O]D[18O]HOT + 3OH- -Fe(OH)3 + [18O]D- + [18O]D- + OH- = Fe[18O]D[18O]DOH + 3OH- -Fe(OH)3 + [18O]D- + [18O]T- + OH- = Fe[18O]D[18O]TOH + 3OH- -Fe(OH)3 + [18O]T- + OH- + OH- = Fe[18O]TOHOH + 3OH- -Fe(OH)3 + [18O]T- + OH- + OD- = Fe[18O]TOHOD + 3OH- -Fe(OH)3 + [18O]T- + OH- + [18O]H- = Fe[18O]TOH[18O]H + 3OH- -Fe(OH)3 + [18O]T- + OH- + [18O]D- = Fe[18O]TOH[18O]D + 3OH- -Fe(OH)3 + [18O]T- + OD- + OH- = Fe[18O]TODOH + 3OH- -Fe(OH)3 + [18O]T- + OD- + OD- = Fe[18O]TODOD + 3OH- -Fe(OH)3 + [18O]T- + OD- + [18O]H- = Fe[18O]TOD[18O]H + 3OH- -Fe(OH)3 + [18O]T- + [18O]H- + OH- = Fe[18O]T[18O]HOH + 3OH- -Fe(OH)3 + [18O]T- + [18O]H- + OD- = Fe[18O]T[18O]HOD + 3OH- -Fe(OH)3 + [18O]T- + [18O]D- + OH- = Fe[18O]T[18O]DOH + 3OH- +Fe(OH)3 + OH- + OH- + OD- = FeOHOHOD + 3 OH- +Fe(OH)3 + OH- + OH- + OT- = FeOHOHOT + 3 OH- +Fe(OH)3 + OH- + OH- + [18O]H- = FeOHOH[18O]H + 3 OH- +Fe(OH)3 + OH- + OH- + [18O]D- = FeOHOH[18O]D + 3 OH- +Fe(OH)3 + OH- + OH- + [18O]T- = FeOHOH[18O]T + 3 OH- +Fe(OH)3 + OH- + OD- + OH- = FeOHODOH + 3 OH- +Fe(OH)3 + OH- + OD- + OD- = FeOHODOD + 3 OH- +Fe(OH)3 + OH- + OD- + OT- = FeOHODOT + 3 OH- +Fe(OH)3 + OH- + OD- + [18O]H- = FeOHOD[18O]H + 3 OH- +Fe(OH)3 + OH- + OD- + [18O]D- = FeOHOD[18O]D + 3 OH- +Fe(OH)3 + OH- + OD- + [18O]T- = FeOHOD[18O]T + 3 OH- +Fe(OH)3 + OH- + OT- + OH- = FeOHOTOH + 3 OH- +Fe(OH)3 + OH- + OT- + OD- = FeOHOTOD + 3 OH- +Fe(OH)3 + OH- + OT- + [18O]H- = FeOHOT[18O]H + 3 OH- +Fe(OH)3 + OH- + OT- + [18O]D- = FeOHOT[18O]D + 3 OH- +Fe(OH)3 + OH- + [18O]H- + OH- = FeOH[18O]HOH + 3 OH- +Fe(OH)3 + OH- + [18O]H- + OD- = FeOH[18O]HOD + 3 OH- +Fe(OH)3 + OH- + [18O]H- + OT- = FeOH[18O]HOT + 3 OH- +Fe(OH)3 + OH- + [18O]H- + [18O]H- = FeOH[18O]H[18O]H + 3 OH- +Fe(OH)3 + OH- + [18O]H- + [18O]D- = FeOH[18O]H[18O]D + 3 OH- +Fe(OH)3 + OH- + [18O]H- + [18O]T- = FeOH[18O]H[18O]T + 3 OH- +Fe(OH)3 + OH- + [18O]D- + OH- = FeOH[18O]DOH + 3 OH- +Fe(OH)3 + OH- + [18O]D- + OD- = FeOH[18O]DOD + 3 OH- +Fe(OH)3 + OH- + [18O]D- + OT- = FeOH[18O]DOT + 3 OH- +Fe(OH)3 + OH- + [18O]D- + [18O]H- = FeOH[18O]D[18O]H + 3 OH- +Fe(OH)3 + OH- + [18O]D- + [18O]D- = FeOH[18O]D[18O]D + 3 OH- +Fe(OH)3 + OH- + [18O]D- + [18O]T- = FeOH[18O]D[18O]T + 3 OH- +Fe(OH)3 + OH- + [18O]T- + OH- = FeOH[18O]TOH + 3 OH- +Fe(OH)3 + OH- + [18O]T- + OD- = FeOH[18O]TOD + 3 OH- +Fe(OH)3 + OH- + [18O]T- + [18O]H- = FeOH[18O]T[18O]H + 3 OH- +Fe(OH)3 + OH- + [18O]T- + [18O]D- = FeOH[18O]T[18O]D + 3 OH- +Fe(OH)3 + OD- + OH- + OH- = FeODOHOH + 3 OH- +Fe(OH)3 + OD- + OH- + OD- = FeODOHOD + 3 OH- +Fe(OH)3 + OD- + OH- + OT- = FeODOHOT + 3 OH- +Fe(OH)3 + OD- + OH- + [18O]H- = FeODOH[18O]H + 3 OH- +Fe(OH)3 + OD- + OH- + [18O]D- = FeODOH[18O]D + 3 OH- +Fe(OH)3 + OD- + OH- + [18O]T- = FeODOH[18O]T + 3 OH- +Fe(OH)3 + OD- + OD- + OH- = FeODODOH + 3 OH- +Fe(OH)3 + OD- + OD- + OT- = FeODODOT + 3 OH- +Fe(OH)3 + OD- + OD- + [18O]H- = FeODOD[18O]H + 3 OH- +Fe(OH)3 + OD- + OD- + [18O]T- = FeODOD[18O]T + 3 OH- +Fe(OH)3 + OD- + OT- + OH- = FeODOTOH + 3 OH- +Fe(OH)3 + OD- + OT- + OD- = FeODOTOD + 3 OH- +Fe(OH)3 + OD- + OT- + [18O]H- = FeODOT[18O]H + 3 OH- +Fe(OH)3 + OD- + OT- + [18O]D- = FeODOT[18O]D + 3 OH- +Fe(OH)3 + OD- + [18O]H- + OH- = FeOD[18O]HOH + 3 OH- +Fe(OH)3 + OD- + [18O]H- + OD- = FeOD[18O]HOD + 3 OH- +Fe(OH)3 + OD- + [18O]H- + OT- = FeOD[18O]HOT + 3 OH- +Fe(OH)3 + OD- + [18O]H- + [18O]H- = FeOD[18O]H[18O]H + 3 OH- +Fe(OH)3 + OD- + [18O]H- + [18O]D- = FeOD[18O]H[18O]D + 3 OH- +Fe(OH)3 + OD- + [18O]H- + [18O]T- = FeOD[18O]H[18O]T + 3 OH- +Fe(OH)3 + OD- + [18O]D- + OH- = FeOD[18O]DOH + 3 OH- +Fe(OH)3 + OD- + [18O]D- + OT- = FeOD[18O]DOT + 3 OH- +Fe(OH)3 + OD- + [18O]D- + [18O]H- = FeOD[18O]D[18O]H + 3 OH- +Fe(OH)3 + OD- + [18O]T- + OH- = FeOD[18O]TOH + 3 OH- +Fe(OH)3 + OD- + [18O]T- + OD- = FeOD[18O]TOD + 3 OH- +Fe(OH)3 + OD- + [18O]T- + [18O]H- = FeOD[18O]T[18O]H + 3 OH- +Fe(OH)3 + OT- + OH- + OH- = FeOTOHOH + 3 OH- +Fe(OH)3 + OT- + OH- + OD- = FeOTOHOD + 3 OH- +Fe(OH)3 + OT- + OH- + [18O]H- = FeOTOH[18O]H + 3 OH- +Fe(OH)3 + OT- + OH- + [18O]D- = FeOTOH[18O]D + 3 OH- +Fe(OH)3 + OT- + OD- + OH- = FeOTODOH + 3 OH- +Fe(OH)3 + OT- + OD- + OD- = FeOTODOD + 3 OH- +Fe(OH)3 + OT- + OD- + [18O]H- = FeOTOD[18O]H + 3 OH- +Fe(OH)3 + OT- + OD- + [18O]D- = FeOTOD[18O]D + 3 OH- +Fe(OH)3 + OT- + [18O]H- + OH- = FeOT[18O]HOH + 3 OH- +Fe(OH)3 + OT- + [18O]H- + OD- = FeOT[18O]HOD + 3 OH- +Fe(OH)3 + OT- + [18O]H- + [18O]H- = FeOT[18O]H[18O]H + 3 OH- +Fe(OH)3 + OT- + [18O]H- + [18O]D- = FeOT[18O]H[18O]D + 3 OH- +Fe(OH)3 + OT- + [18O]D- + OH- = FeOT[18O]DOH + 3 OH- +Fe(OH)3 + OT- + [18O]D- + OD- = FeOT[18O]DOD + 3 OH- +Fe(OH)3 + OT- + [18O]D- + [18O]H- = FeOT[18O]D[18O]H + 3 OH- +Fe(OH)3 + [18O]H- + OH- + OH- = Fe[18O]HOHOH + 3 OH- +Fe(OH)3 + [18O]H- + OH- + OD- = Fe[18O]HOHOD + 3 OH- +Fe(OH)3 + [18O]H- + OH- + OT- = Fe[18O]HOHOT + 3 OH- +Fe(OH)3 + [18O]H- + OH- + [18O]H- = Fe[18O]HOH[18O]H + 3 OH- +Fe(OH)3 + [18O]H- + OH- + [18O]D- = Fe[18O]HOH[18O]D + 3 OH- +Fe(OH)3 + [18O]H- + OH- + [18O]T- = Fe[18O]HOH[18O]T + 3 OH- +Fe(OH)3 + [18O]H- + OD- + OH- = Fe[18O]HODOH + 3 OH- +Fe(OH)3 + [18O]H- + OD- + OD- = Fe[18O]HODOD + 3 OH- +Fe(OH)3 + [18O]H- + OD- + OT- = Fe[18O]HODOT + 3 OH- +Fe(OH)3 + [18O]H- + OD- + [18O]H- = Fe[18O]HOD[18O]H + 3 OH- +Fe(OH)3 + [18O]H- + OD- + [18O]D- = Fe[18O]HOD[18O]D + 3 OH- +Fe(OH)3 + [18O]H- + OD- + [18O]T- = Fe[18O]HOD[18O]T + 3 OH- +Fe(OH)3 + [18O]H- + OT- + OH- = Fe[18O]HOTOH + 3 OH- +Fe(OH)3 + [18O]H- + OT- + OD- = Fe[18O]HOTOD + 3 OH- +Fe(OH)3 + [18O]H- + OT- + [18O]H- = Fe[18O]HOT[18O]H + 3 OH- +Fe(OH)3 + [18O]H- + OT- + [18O]D- = Fe[18O]HOT[18O]D + 3 OH- +Fe(OH)3 + [18O]H- + [18O]H- + OH- = Fe[18O]H[18O]HOH + 3 OH- +Fe(OH)3 + [18O]H- + [18O]H- + OD- = Fe[18O]H[18O]HOD + 3 OH- +Fe(OH)3 + [18O]H- + [18O]H- + OT- = Fe[18O]H[18O]HOT + 3 OH- +Fe(OH)3 + [18O]H- + [18O]D- + OH- = Fe[18O]H[18O]DOH + 3 OH- +Fe(OH)3 + [18O]H- + [18O]D- + OD- = Fe[18O]H[18O]DOD + 3 OH- +Fe(OH)3 + [18O]H- + [18O]D- + OT- = Fe[18O]H[18O]DOT + 3 OH- +Fe(OH)3 + [18O]H- + [18O]T- + OH- = Fe[18O]H[18O]TOH + 3 OH- +Fe(OH)3 + [18O]H- + [18O]T- + OD- = Fe[18O]H[18O]TOD + 3 OH- +Fe(OH)3 + [18O]D- + OH- + OH- = Fe[18O]DOHOH + 3 OH- +Fe(OH)3 + [18O]D- + OH- + OD- = Fe[18O]DOHOD + 3 OH- +Fe(OH)3 + [18O]D- + OH- + OT- = Fe[18O]DOHOT + 3 OH- +Fe(OH)3 + [18O]D- + OH- + [18O]H- = Fe[18O]DOH[18O]H + 3 OH- +Fe(OH)3 + [18O]D- + OH- + [18O]D- = Fe[18O]DOH[18O]D + 3 OH- +Fe(OH)3 + [18O]D- + OH- + [18O]T- = Fe[18O]DOH[18O]T + 3 OH- +Fe(OH)3 + [18O]D- + OD- + OH- = Fe[18O]DODOH + 3 OH- +Fe(OH)3 + [18O]D- + OD- + OT- = Fe[18O]DODOT + 3 OH- +Fe(OH)3 + [18O]D- + OD- + [18O]H- = Fe[18O]DOD[18O]H + 3 OH- +Fe(OH)3 + [18O]D- + OT- + OH- = Fe[18O]DOTOH + 3 OH- +Fe(OH)3 + [18O]D- + OT- + OD- = Fe[18O]DOTOD + 3 OH- +Fe(OH)3 + [18O]D- + OT- + [18O]H- = Fe[18O]DOT[18O]H + 3 OH- +Fe(OH)3 + [18O]D- + [18O]H- + OH- = Fe[18O]D[18O]HOH + 3 OH- +Fe(OH)3 + [18O]D- + [18O]H- + OD- = Fe[18O]D[18O]HOD + 3 OH- +Fe(OH)3 + [18O]D- + [18O]H- + OT- = Fe[18O]D[18O]HOT + 3 OH- +Fe(OH)3 + [18O]D- + [18O]D- + OH- = Fe[18O]D[18O]DOH + 3 OH- +Fe(OH)3 + [18O]D- + [18O]T- + OH- = Fe[18O]D[18O]TOH + 3 OH- +Fe(OH)3 + [18O]T- + OH- + OH- = Fe[18O]TOHOH + 3 OH- +Fe(OH)3 + [18O]T- + OH- + OD- = Fe[18O]TOHOD + 3 OH- +Fe(OH)3 + [18O]T- + OH- + [18O]H- = Fe[18O]TOH[18O]H + 3 OH- +Fe(OH)3 + [18O]T- + OH- + [18O]D- = Fe[18O]TOH[18O]D + 3 OH- +Fe(OH)3 + [18O]T- + OD- + OH- = Fe[18O]TODOH + 3 OH- +Fe(OH)3 + [18O]T- + OD- + OD- = Fe[18O]TODOD + 3 OH- +Fe(OH)3 + [18O]T- + OD- + [18O]H- = Fe[18O]TOD[18O]H + 3 OH- +Fe(OH)3 + [18O]T- + [18O]H- + OH- = Fe[18O]T[18O]HOH + 3 OH- +Fe(OH)3 + [18O]T- + [18O]H- + OD- = Fe[18O]T[18O]HOD + 3 OH- +Fe(OH)3 + [18O]T- + [18O]D- + OH- = Fe[18O]T[18O]DOH + 3 OH- # # Added Fe(OH)4- reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(OH)4- + OH- + OH- + OH- + OD- = FeOHOHOHOD- + 4OH- -Fe(OH)4- + OH- + OH- + OH- + OT- = FeOHOHOHOT- + 4OH- -Fe(OH)4- + OH- + OH- + OH- + [18O]H- = FeOHOHOH[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + OH- + [18O]D- = FeOHOHOH[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + OH- + [18O]T- = FeOHOHOH[18O]T- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + OH- = FeOHOHODOH- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + OD- = FeOHOHODOD- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + OT- = FeOHOHODOT- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + [18O]H- = FeOHOHOD[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + [18O]D- = FeOHOHOD[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + [18O]T- = FeOHOHOD[18O]T- + 4OH- -Fe(OH)4- + OH- + OH- + OT- + OH- = FeOHOHOTOH- + 4OH- -Fe(OH)4- + OH- + OH- + OT- + OD- = FeOHOHOTOD- + 4OH- -Fe(OH)4- + OH- + OH- + OT- + [18O]H- = FeOHOHOT[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + OT- + [18O]D- = FeOHOHOT[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + OH- = FeOHOH[18O]HOH- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + OD- = FeOHOH[18O]HOD- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + OT- = FeOHOH[18O]HOT- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + [18O]H- = FeOHOH[18O]H[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + [18O]D- = FeOHOH[18O]H[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + [18O]T- = FeOHOH[18O]H[18O]T- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + OH- = FeOHOH[18O]DOH- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + OD- = FeOHOH[18O]DOD- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + OT- = FeOHOH[18O]DOT- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + [18O]H- = FeOHOH[18O]D[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + [18O]D- = FeOHOH[18O]D[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + [18O]T- = FeOHOH[18O]D[18O]T- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]T- + OH- = FeOHOH[18O]TOH- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]T- + OD- = FeOHOH[18O]TOD- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]T- + [18O]H- = FeOHOH[18O]T[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]T- + [18O]D- = FeOHOH[18O]T[18O]D- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + OH- = FeOHODOHOH- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + OD- = FeOHODOHOD- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + OT- = FeOHODOHOT- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + [18O]H- = FeOHODOH[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + [18O]D- = FeOHODOH[18O]D- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + [18O]T- = FeOHODOH[18O]T- + 4OH- -Fe(OH)4- + OH- + OD- + OD- + OH- = FeOHODODOH- + 4OH- -Fe(OH)4- + OH- + OD- + OD- + OT- = FeOHODODOT- + 4OH- -Fe(OH)4- + OH- + OD- + OD- + [18O]H- = FeOHODOD[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + OD- + [18O]T- = FeOHODOD[18O]T- + 4OH- -Fe(OH)4- + OH- + OD- + OT- + OH- = FeOHODOTOH- + 4OH- -Fe(OH)4- + OH- + OD- + OT- + OD- = FeOHODOTOD- + 4OH- -Fe(OH)4- + OH- + OD- + OT- + [18O]H- = FeOHODOT[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + OT- + [18O]D- = FeOHODOT[18O]D- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + OH- = FeOHOD[18O]HOH- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + OD- = FeOHOD[18O]HOD- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + OT- = FeOHOD[18O]HOT- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + [18O]H- = FeOHOD[18O]H[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + [18O]D- = FeOHOD[18O]H[18O]D- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + [18O]T- = FeOHOD[18O]H[18O]T- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]D- + OH- = FeOHOD[18O]DOH- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]D- + OT- = FeOHOD[18O]DOT- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]D- + [18O]H- = FeOHOD[18O]D[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]T- + OH- = FeOHOD[18O]TOH- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]T- + OD- = FeOHOD[18O]TOD- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]T- + [18O]H- = FeOHOD[18O]T[18O]H- + 4OH- -Fe(OH)4- + OH- + OT- + OH- + OH- = FeOHOTOHOH- + 4OH- -Fe(OH)4- + OH- + OT- + OH- + OD- = FeOHOTOHOD- + 4OH- -Fe(OH)4- + OH- + OT- + OH- + [18O]H- = FeOHOTOH[18O]H- + 4OH- -Fe(OH)4- + OH- + OT- + OH- + [18O]D- = FeOHOTOH[18O]D- + 4OH- -Fe(OH)4- + OH- + OT- + OD- + OH- = FeOHOTODOH- + 4OH- -Fe(OH)4- + OH- + OT- + OD- + OD- = FeOHOTODOD- + 4OH- -Fe(OH)4- + OH- + OT- + OD- + [18O]H- = FeOHOTOD[18O]H- + 4OH- -Fe(OH)4- + OH- + OT- + OD- + [18O]D- = FeOHOTOD[18O]D- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]H- + OH- = FeOHOT[18O]HOH- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]H- + OD- = FeOHOT[18O]HOD- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]H- + [18O]H- = FeOHOT[18O]H[18O]H- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]H- + [18O]D- = FeOHOT[18O]H[18O]D- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]D- + OH- = FeOHOT[18O]DOH- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]D- + OD- = FeOHOT[18O]DOD- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]D- + [18O]H- = FeOHOT[18O]D[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + OH- = FeOH[18O]HOHOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + OD- = FeOH[18O]HOHOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + OT- = FeOH[18O]HOHOT- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + [18O]H- = FeOH[18O]HOH[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + [18O]D- = FeOH[18O]HOH[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + [18O]T- = FeOH[18O]HOH[18O]T- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + OH- = FeOH[18O]HODOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + OD- = FeOH[18O]HODOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + OT- = FeOH[18O]HODOT- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + [18O]H- = FeOH[18O]HOD[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + [18O]D- = FeOH[18O]HOD[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + [18O]T- = FeOH[18O]HOD[18O]T- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OT- + OH- = FeOH[18O]HOTOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OT- + OD- = FeOH[18O]HOTOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OT- + [18O]H- = FeOH[18O]HOT[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OT- + [18O]D- = FeOH[18O]HOT[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]H- + OH- = FeOH[18O]H[18O]HOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]H- + OD- = FeOH[18O]H[18O]HOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]H- + OT- = FeOH[18O]H[18O]HOT- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]D- + OH- = FeOH[18O]H[18O]DOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]D- + OD- = FeOH[18O]H[18O]DOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]D- + OT- = FeOH[18O]H[18O]DOT- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]T- + OH- = FeOH[18O]H[18O]TOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]T- + OD- = FeOH[18O]H[18O]TOD- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + OH- = FeOH[18O]DOHOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + OD- = FeOH[18O]DOHOD- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + OT- = FeOH[18O]DOHOT- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + [18O]H- = FeOH[18O]DOH[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + [18O]D- = FeOH[18O]DOH[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + [18O]T- = FeOH[18O]DOH[18O]T- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OD- + OH- = FeOH[18O]DODOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OD- + OT- = FeOH[18O]DODOT- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OD- + [18O]H- = FeOH[18O]DOD[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OT- + OH- = FeOH[18O]DOTOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OT- + OD- = FeOH[18O]DOTOD- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OT- + [18O]H- = FeOH[18O]DOT[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]H- + OH- = FeOH[18O]D[18O]HOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]H- + OD- = FeOH[18O]D[18O]HOD- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]H- + OT- = FeOH[18O]D[18O]HOT- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]D- + OH- = FeOH[18O]D[18O]DOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]T- + OH- = FeOH[18O]D[18O]TOH- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OH- + OH- = FeOH[18O]TOHOH- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OH- + OD- = FeOH[18O]TOHOD- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OH- + [18O]H- = FeOH[18O]TOH[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OH- + [18O]D- = FeOH[18O]TOH[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OD- + OH- = FeOH[18O]TODOH- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OD- + OD- = FeOH[18O]TODOD- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OD- + [18O]H- = FeOH[18O]TOD[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]T- + [18O]H- + OH- = FeOH[18O]T[18O]HOH- + 4OH- -Fe(OH)4- + OH- + [18O]T- + [18O]H- + OD- = FeOH[18O]T[18O]HOD- + 4OH- -Fe(OH)4- + OH- + [18O]T- + [18O]D- + OH- = FeOH[18O]T[18O]DOH- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + OH- = FeODOHOHOH- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + OD- = FeODOHOHOD- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + OT- = FeODOHOHOT- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + [18O]H- = FeODOHOH[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + [18O]D- = FeODOHOH[18O]D- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + [18O]T- = FeODOHOH[18O]T- + 4OH- -Fe(OH)4- + OD- + OH- + OD- + OH- = FeODOHODOH- + 4OH- -Fe(OH)4- + OD- + OH- + OD- + OT- = FeODOHODOT- + 4OH- -Fe(OH)4- + OD- + OH- + OD- + [18O]H- = FeODOHOD[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + OD- + [18O]T- = FeODOHOD[18O]T- + 4OH- -Fe(OH)4- + OD- + OH- + OT- + OH- = FeODOHOTOH- + 4OH- -Fe(OH)4- + OD- + OH- + OT- + OD- = FeODOHOTOD- + 4OH- -Fe(OH)4- + OD- + OH- + OT- + [18O]H- = FeODOHOT[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + OT- + [18O]D- = FeODOHOT[18O]D- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + OH- = FeODOH[18O]HOH- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + OD- = FeODOH[18O]HOD- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + OT- = FeODOH[18O]HOT- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + [18O]H- = FeODOH[18O]H[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + [18O]D- = FeODOH[18O]H[18O]D- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + [18O]T- = FeODOH[18O]H[18O]T- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]D- + OH- = FeODOH[18O]DOH- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]D- + OT- = FeODOH[18O]DOT- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]D- + [18O]H- = FeODOH[18O]D[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]T- + OH- = FeODOH[18O]TOH- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]T- + OD- = FeODOH[18O]TOD- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]T- + [18O]H- = FeODOH[18O]T[18O]H- + 4OH- -Fe(OH)4- + OD- + OD- + OH- + OH- = FeODODOHOH- + 4OH- -Fe(OH)4- + OD- + OD- + OH- + OT- = FeODODOHOT- + 4OH- -Fe(OH)4- + OD- + OD- + OH- + [18O]H- = FeODODOH[18O]H- + 4OH- -Fe(OH)4- + OD- + OD- + OH- + [18O]T- = FeODODOH[18O]T- + 4OH- -Fe(OH)4- + OD- + OD- + OT- + OH- = FeODODOTOH- + 4OH- -Fe(OH)4- + OD- + OD- + OT- + [18O]H- = FeODODOT[18O]H- + 4OH- -Fe(OH)4- + OD- + OD- + [18O]H- + OH- = FeODOD[18O]HOH- + 4OH- -Fe(OH)4- + OD- + OD- + [18O]H- + OT- = FeODOD[18O]HOT- + 4OH- -Fe(OH)4- + OD- + OD- + [18O]H- + [18O]H- = FeODOD[18O]H[18O]H- + 4OH- -Fe(OH)4- + OD- + OD- + [18O]T- + OH- = FeODOD[18O]TOH- + 4OH- -Fe(OH)4- + OD- + OT- + OH- + OH- = FeODOTOHOH- + 4OH- -Fe(OH)4- + OD- + OT- + OH- + OD- = FeODOTOHOD- + 4OH- -Fe(OH)4- + OD- + OT- + OH- + [18O]H- = FeODOTOH[18O]H- + 4OH- -Fe(OH)4- + OD- + OT- + OH- + [18O]D- = FeODOTOH[18O]D- + 4OH- -Fe(OH)4- + OD- + OT- + OD- + OH- = FeODOTODOH- + 4OH- -Fe(OH)4- + OD- + OT- + OD- + [18O]H- = FeODOTOD[18O]H- + 4OH- -Fe(OH)4- + OD- + OT- + [18O]H- + OH- = FeODOT[18O]HOH- + 4OH- -Fe(OH)4- + OD- + OT- + [18O]H- + OD- = FeODOT[18O]HOD- + 4OH- -Fe(OH)4- + OD- + OT- + [18O]H- + [18O]H- = FeODOT[18O]H[18O]H- + 4OH- -Fe(OH)4- + OD- + OT- + [18O]D- + OH- = FeODOT[18O]DOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + OH- = FeOD[18O]HOHOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + OD- = FeOD[18O]HOHOD- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + OT- = FeOD[18O]HOHOT- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + [18O]H- = FeOD[18O]HOH[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + [18O]D- = FeOD[18O]HOH[18O]D- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + [18O]T- = FeOD[18O]HOH[18O]T- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OD- + OH- = FeOD[18O]HODOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OD- + OT- = FeOD[18O]HODOT- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OD- + [18O]H- = FeOD[18O]HOD[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OT- + OH- = FeOD[18O]HOTOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OT- + OD- = FeOD[18O]HOTOD- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OT- + [18O]H- = FeOD[18O]HOT[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]H- + OH- = FeOD[18O]H[18O]HOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]H- + OD- = FeOD[18O]H[18O]HOD- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]H- + OT- = FeOD[18O]H[18O]HOT- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]D- + OH- = FeOD[18O]H[18O]DOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]T- + OH- = FeOD[18O]H[18O]TOH- + 4OH- -Fe(OH)4- + OD- + [18O]D- + OH- + OH- = FeOD[18O]DOHOH- + 4OH- -Fe(OH)4- + OD- + [18O]D- + OH- + OT- = FeOD[18O]DOHOT- + 4OH- -Fe(OH)4- + OD- + [18O]D- + OH- + [18O]H- = FeOD[18O]DOH[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]D- + OT- + OH- = FeOD[18O]DOTOH- + 4OH- -Fe(OH)4- + OD- + [18O]D- + [18O]H- + OH- = FeOD[18O]D[18O]HOH- + 4OH- -Fe(OH)4- + OD- + [18O]T- + OH- + OH- = FeOD[18O]TOHOH- + 4OH- -Fe(OH)4- + OD- + [18O]T- + OH- + OD- = FeOD[18O]TOHOD- + 4OH- -Fe(OH)4- + OD- + [18O]T- + OH- + [18O]H- = FeOD[18O]TOH[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]T- + OD- + OH- = FeOD[18O]TODOH- + 4OH- -Fe(OH)4- + OD- + [18O]T- + [18O]H- + OH- = FeOD[18O]T[18O]HOH- + 4OH- -Fe(OH)4- + OT- + OH- + OH- + OH- = FeOTOHOHOH- + 4OH- -Fe(OH)4- + OT- + OH- + OH- + OD- = FeOTOHOHOD- + 4OH- -Fe(OH)4- + OT- + OH- + OH- + [18O]H- = FeOTOHOH[18O]H- + 4OH- -Fe(OH)4- + OT- + OH- + OH- + [18O]D- = FeOTOHOH[18O]D- + 4OH- -Fe(OH)4- + OT- + OH- + OD- + OH- = FeOTOHODOH- + 4OH- -Fe(OH)4- + OT- + OH- + OD- + OD- = FeOTOHODOD- + 4OH- -Fe(OH)4- + OT- + OH- + OD- + [18O]H- = FeOTOHOD[18O]H- + 4OH- -Fe(OH)4- + OT- + OH- + OD- + [18O]D- = FeOTOHOD[18O]D- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]H- + OH- = FeOTOH[18O]HOH- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]H- + OD- = FeOTOH[18O]HOD- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]H- + [18O]H- = FeOTOH[18O]H[18O]H- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]H- + [18O]D- = FeOTOH[18O]H[18O]D- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]D- + OH- = FeOTOH[18O]DOH- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]D- + OD- = FeOTOH[18O]DOD- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]D- + [18O]H- = FeOTOH[18O]D[18O]H- + 4OH- -Fe(OH)4- + OT- + OD- + OH- + OH- = FeOTODOHOH- + 4OH- -Fe(OH)4- + OT- + OD- + OH- + OD- = FeOTODOHOD- + 4OH- -Fe(OH)4- + OT- + OD- + OH- + [18O]H- = FeOTODOH[18O]H- + 4OH- -Fe(OH)4- + OT- + OD- + OH- + [18O]D- = FeOTODOH[18O]D- + 4OH- -Fe(OH)4- + OT- + OD- + OD- + OH- = FeOTODODOH- + 4OH- -Fe(OH)4- + OT- + OD- + OD- + [18O]H- = FeOTODOD[18O]H- + 4OH- -Fe(OH)4- + OT- + OD- + [18O]H- + OH- = FeOTOD[18O]HOH- + 4OH- -Fe(OH)4- + OT- + OD- + [18O]H- + OD- = FeOTOD[18O]HOD- + 4OH- -Fe(OH)4- + OT- + OD- + [18O]H- + [18O]H- = FeOTOD[18O]H[18O]H- + 4OH- -Fe(OH)4- + OT- + OD- + [18O]D- + OH- = FeOTOD[18O]DOH- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OH- + OH- = FeOT[18O]HOHOH- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OH- + OD- = FeOT[18O]HOHOD- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OH- + [18O]H- = FeOT[18O]HOH[18O]H- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OH- + [18O]D- = FeOT[18O]HOH[18O]D- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OD- + OH- = FeOT[18O]HODOH- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OD- + OD- = FeOT[18O]HODOD- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OD- + [18O]H- = FeOT[18O]HOD[18O]H- + 4OH- -Fe(OH)4- + OT- + [18O]H- + [18O]H- + OH- = FeOT[18O]H[18O]HOH- + 4OH- -Fe(OH)4- + OT- + [18O]H- + [18O]H- + OD- = FeOT[18O]H[18O]HOD- + 4OH- -Fe(OH)4- + OT- + [18O]H- + [18O]D- + OH- = FeOT[18O]H[18O]DOH- + 4OH- -Fe(OH)4- + OT- + [18O]D- + OH- + OH- = FeOT[18O]DOHOH- + 4OH- -Fe(OH)4- + OT- + [18O]D- + OH- + OD- = FeOT[18O]DOHOD- + 4OH- -Fe(OH)4- + OT- + [18O]D- + OH- + [18O]H- = FeOT[18O]DOH[18O]H- + 4OH- -Fe(OH)4- + OT- + [18O]D- + OD- + OH- = FeOT[18O]DODOH- + 4OH- -Fe(OH)4- + OT- + [18O]D- + [18O]H- + OH- = FeOT[18O]D[18O]HOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + OH- = Fe[18O]HOHOHOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + OD- = Fe[18O]HOHOHOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + OT- = Fe[18O]HOHOHOT- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Fe[18O]HOHOH[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Fe[18O]HOHOH[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Fe[18O]HOHOH[18O]T- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + OH- = Fe[18O]HOHODOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + OD- = Fe[18O]HOHODOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + OT- = Fe[18O]HOHODOT- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Fe[18O]HOHOD[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Fe[18O]HOHOD[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Fe[18O]HOHOD[18O]T- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OT- + OH- = Fe[18O]HOHOTOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OT- + OD- = Fe[18O]HOHOTOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Fe[18O]HOHOT[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Fe[18O]HOHOT[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Fe[18O]HOH[18O]HOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Fe[18O]HOH[18O]HOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Fe[18O]HOH[18O]HOT- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Fe[18O]HOH[18O]DOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Fe[18O]HOH[18O]DOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Fe[18O]HOH[18O]DOT- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Fe[18O]HOH[18O]TOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Fe[18O]HOH[18O]TOD- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + OH- = Fe[18O]HODOHOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + OD- = Fe[18O]HODOHOD- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + OT- = Fe[18O]HODOHOT- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Fe[18O]HODOH[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Fe[18O]HODOH[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Fe[18O]HODOH[18O]T- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OD- + OH- = Fe[18O]HODODOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OD- + OT- = Fe[18O]HODODOT- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Fe[18O]HODOD[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OT- + OH- = Fe[18O]HODOTOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OT- + OD- = Fe[18O]HODOTOD- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Fe[18O]HODOT[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Fe[18O]HOD[18O]HOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Fe[18O]HOD[18O]HOD- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Fe[18O]HOD[18O]HOT- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Fe[18O]HOD[18O]DOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Fe[18O]HOD[18O]TOH- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OH- + OH- = Fe[18O]HOTOHOH- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OH- + OD- = Fe[18O]HOTOHOD- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Fe[18O]HOTOH[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Fe[18O]HOTOH[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OD- + OH- = Fe[18O]HOTODOH- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OD- + OD- = Fe[18O]HOTODOD- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Fe[18O]HOTOD[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Fe[18O]HOT[18O]HOH- + 4OH- -Fe(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Fe[18O]HOT[18O]HOD- + 4OH- -Fe(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Fe[18O]HOT[18O]DOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Fe[18O]H[18O]HOHOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Fe[18O]H[18O]HOHOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Fe[18O]H[18O]HOHOT- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Fe[18O]H[18O]HODOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Fe[18O]H[18O]HODOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Fe[18O]H[18O]HODOT- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Fe[18O]H[18O]HOTOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Fe[18O]H[18O]HOTOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Fe[18O]H[18O]DOHOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Fe[18O]H[18O]DOHOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Fe[18O]H[18O]DOHOT- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Fe[18O]H[18O]DODOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Fe[18O]H[18O]DOTOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Fe[18O]H[18O]TOHOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Fe[18O]H[18O]TOHOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Fe[18O]H[18O]TODOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + OH- = Fe[18O]DOHOHOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + OD- = Fe[18O]DOHOHOD- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + OT- = Fe[18O]DOHOHOT- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Fe[18O]DOHOH[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Fe[18O]DOHOH[18O]D- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Fe[18O]DOHOH[18O]T- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OD- + OH- = Fe[18O]DOHODOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OD- + OT- = Fe[18O]DOHODOT- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Fe[18O]DOHOD[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OT- + OH- = Fe[18O]DOHOTOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OT- + OD- = Fe[18O]DOHOTOD- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Fe[18O]DOHOT[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Fe[18O]DOH[18O]HOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Fe[18O]DOH[18O]HOD- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Fe[18O]DOH[18O]HOT- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Fe[18O]DOH[18O]DOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Fe[18O]DOH[18O]TOH- + 4OH- -Fe(OH)4- + [18O]D- + OD- + OH- + OH- = Fe[18O]DODOHOH- + 4OH- -Fe(OH)4- + [18O]D- + OD- + OH- + OT- = Fe[18O]DODOHOT- + 4OH- -Fe(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Fe[18O]DODOH[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OD- + OT- + OH- = Fe[18O]DODOTOH- + 4OH- -Fe(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Fe[18O]DOD[18O]HOH- + 4OH- -Fe(OH)4- + [18O]D- + OT- + OH- + OH- = Fe[18O]DOTOHOH- + 4OH- -Fe(OH)4- + [18O]D- + OT- + OH- + OD- = Fe[18O]DOTOHOD- + 4OH- -Fe(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Fe[18O]DOTOH[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OT- + OD- + OH- = Fe[18O]DOTODOH- + 4OH- -Fe(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Fe[18O]DOT[18O]HOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Fe[18O]D[18O]HOHOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Fe[18O]D[18O]HOHOD- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Fe[18O]D[18O]HOHOT- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Fe[18O]D[18O]HODOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Fe[18O]D[18O]HOTOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Fe[18O]D[18O]DOHOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Fe[18O]D[18O]TOHOH- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OH- + OH- = Fe[18O]TOHOHOH- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OH- + OD- = Fe[18O]TOHOHOD- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Fe[18O]TOHOH[18O]H- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Fe[18O]TOHOH[18O]D- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OD- + OH- = Fe[18O]TOHODOH- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OD- + OD- = Fe[18O]TOHODOD- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Fe[18O]TOHOD[18O]H- + 4OH- -Fe(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Fe[18O]TOH[18O]HOH- + 4OH- -Fe(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Fe[18O]TOH[18O]HOD- + 4OH- -Fe(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Fe[18O]TOH[18O]DOH- + 4OH- -Fe(OH)4- + [18O]T- + OD- + OH- + OH- = Fe[18O]TODOHOH- + 4OH- -Fe(OH)4- + [18O]T- + OD- + OH- + OD- = Fe[18O]TODOHOD- + 4OH- -Fe(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Fe[18O]TODOH[18O]H- + 4OH- -Fe(OH)4- + [18O]T- + OD- + OD- + OH- = Fe[18O]TODODOH- + 4OH- -Fe(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Fe[18O]TOD[18O]HOH- + 4OH- -Fe(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Fe[18O]T[18O]HOHOH- + 4OH- -Fe(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Fe[18O]T[18O]HOHOD- + 4OH- -Fe(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Fe[18O]T[18O]HODOH- + 4OH- -Fe(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Fe[18O]T[18O]DOHOH- + 4OH- +Fe(OH)4- + OH- + OH- + OH- + OD- = FeOHOHOHOD- + 4 OH- +Fe(OH)4- + OH- + OH- + OH- + OT- = FeOHOHOHOT- + 4 OH- +Fe(OH)4- + OH- + OH- + OH- + [18O]H- = FeOHOHOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + OH- + [18O]D- = FeOHOHOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + OH- + [18O]T- = FeOHOHOH[18O]T- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + OH- = FeOHOHODOH- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + OD- = FeOHOHODOD- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + OT- = FeOHOHODOT- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + [18O]H- = FeOHOHOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + [18O]D- = FeOHOHOD[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + [18O]T- = FeOHOHOD[18O]T- + 4 OH- +Fe(OH)4- + OH- + OH- + OT- + OH- = FeOHOHOTOH- + 4 OH- +Fe(OH)4- + OH- + OH- + OT- + OD- = FeOHOHOTOD- + 4 OH- +Fe(OH)4- + OH- + OH- + OT- + [18O]H- = FeOHOHOT[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + OT- + [18O]D- = FeOHOHOT[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + OH- = FeOHOH[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + OD- = FeOHOH[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + OT- = FeOHOH[18O]HOT- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + [18O]H- = FeOHOH[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + [18O]D- = FeOHOH[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + [18O]T- = FeOHOH[18O]H[18O]T- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + OH- = FeOHOH[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + OD- = FeOHOH[18O]DOD- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + OT- = FeOHOH[18O]DOT- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + [18O]H- = FeOHOH[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + [18O]D- = FeOHOH[18O]D[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + [18O]T- = FeOHOH[18O]D[18O]T- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]T- + OH- = FeOHOH[18O]TOH- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]T- + OD- = FeOHOH[18O]TOD- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]T- + [18O]H- = FeOHOH[18O]T[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]T- + [18O]D- = FeOHOH[18O]T[18O]D- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + OH- = FeOHODOHOH- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + OD- = FeOHODOHOD- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + OT- = FeOHODOHOT- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + [18O]H- = FeOHODOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + [18O]D- = FeOHODOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + [18O]T- = FeOHODOH[18O]T- + 4 OH- +Fe(OH)4- + OH- + OD- + OD- + OH- = FeOHODODOH- + 4 OH- +Fe(OH)4- + OH- + OD- + OD- + OT- = FeOHODODOT- + 4 OH- +Fe(OH)4- + OH- + OD- + OD- + [18O]H- = FeOHODOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + OD- + [18O]T- = FeOHODOD[18O]T- + 4 OH- +Fe(OH)4- + OH- + OD- + OT- + OH- = FeOHODOTOH- + 4 OH- +Fe(OH)4- + OH- + OD- + OT- + OD- = FeOHODOTOD- + 4 OH- +Fe(OH)4- + OH- + OD- + OT- + [18O]H- = FeOHODOT[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + OT- + [18O]D- = FeOHODOT[18O]D- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + OH- = FeOHOD[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + OD- = FeOHOD[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + OT- = FeOHOD[18O]HOT- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + [18O]H- = FeOHOD[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + [18O]D- = FeOHOD[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + [18O]T- = FeOHOD[18O]H[18O]T- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]D- + OH- = FeOHOD[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]D- + OT- = FeOHOD[18O]DOT- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]D- + [18O]H- = FeOHOD[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]T- + OH- = FeOHOD[18O]TOH- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]T- + OD- = FeOHOD[18O]TOD- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]T- + [18O]H- = FeOHOD[18O]T[18O]H- + 4 OH- +Fe(OH)4- + OH- + OT- + OH- + OH- = FeOHOTOHOH- + 4 OH- +Fe(OH)4- + OH- + OT- + OH- + OD- = FeOHOTOHOD- + 4 OH- +Fe(OH)4- + OH- + OT- + OH- + [18O]H- = FeOHOTOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + OT- + OH- + [18O]D- = FeOHOTOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + OT- + OD- + OH- = FeOHOTODOH- + 4 OH- +Fe(OH)4- + OH- + OT- + OD- + OD- = FeOHOTODOD- + 4 OH- +Fe(OH)4- + OH- + OT- + OD- + [18O]H- = FeOHOTOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + OT- + OD- + [18O]D- = FeOHOTOD[18O]D- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]H- + OH- = FeOHOT[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]H- + OD- = FeOHOT[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]H- + [18O]H- = FeOHOT[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]H- + [18O]D- = FeOHOT[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]D- + OH- = FeOHOT[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]D- + OD- = FeOHOT[18O]DOD- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]D- + [18O]H- = FeOHOT[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + OH- = FeOH[18O]HOHOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + OD- = FeOH[18O]HOHOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + OT- = FeOH[18O]HOHOT- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + [18O]H- = FeOH[18O]HOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + [18O]D- = FeOH[18O]HOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + [18O]T- = FeOH[18O]HOH[18O]T- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + OH- = FeOH[18O]HODOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + OD- = FeOH[18O]HODOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + OT- = FeOH[18O]HODOT- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + [18O]H- = FeOH[18O]HOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + [18O]D- = FeOH[18O]HOD[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + [18O]T- = FeOH[18O]HOD[18O]T- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OT- + OH- = FeOH[18O]HOTOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OT- + OD- = FeOH[18O]HOTOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OT- + [18O]H- = FeOH[18O]HOT[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OT- + [18O]D- = FeOH[18O]HOT[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]H- + OH- = FeOH[18O]H[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]H- + OD- = FeOH[18O]H[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]H- + OT- = FeOH[18O]H[18O]HOT- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]D- + OH- = FeOH[18O]H[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]D- + OD- = FeOH[18O]H[18O]DOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]D- + OT- = FeOH[18O]H[18O]DOT- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]T- + OH- = FeOH[18O]H[18O]TOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]T- + OD- = FeOH[18O]H[18O]TOD- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + OH- = FeOH[18O]DOHOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + OD- = FeOH[18O]DOHOD- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + OT- = FeOH[18O]DOHOT- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + [18O]H- = FeOH[18O]DOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + [18O]D- = FeOH[18O]DOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + [18O]T- = FeOH[18O]DOH[18O]T- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OD- + OH- = FeOH[18O]DODOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OD- + OT- = FeOH[18O]DODOT- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OD- + [18O]H- = FeOH[18O]DOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OT- + OH- = FeOH[18O]DOTOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OT- + OD- = FeOH[18O]DOTOD- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OT- + [18O]H- = FeOH[18O]DOT[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]H- + OH- = FeOH[18O]D[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]H- + OD- = FeOH[18O]D[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]H- + OT- = FeOH[18O]D[18O]HOT- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]D- + OH- = FeOH[18O]D[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]T- + OH- = FeOH[18O]D[18O]TOH- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OH- + OH- = FeOH[18O]TOHOH- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OH- + OD- = FeOH[18O]TOHOD- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OH- + [18O]H- = FeOH[18O]TOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OH- + [18O]D- = FeOH[18O]TOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OD- + OH- = FeOH[18O]TODOH- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OD- + OD- = FeOH[18O]TODOD- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OD- + [18O]H- = FeOH[18O]TOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + [18O]H- + OH- = FeOH[18O]T[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + [18O]H- + OD- = FeOH[18O]T[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + [18O]D- + OH- = FeOH[18O]T[18O]DOH- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + OH- = FeODOHOHOH- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + OD- = FeODOHOHOD- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + OT- = FeODOHOHOT- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + [18O]H- = FeODOHOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + [18O]D- = FeODOHOH[18O]D- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + [18O]T- = FeODOHOH[18O]T- + 4 OH- +Fe(OH)4- + OD- + OH- + OD- + OH- = FeODOHODOH- + 4 OH- +Fe(OH)4- + OD- + OH- + OD- + OT- = FeODOHODOT- + 4 OH- +Fe(OH)4- + OD- + OH- + OD- + [18O]H- = FeODOHOD[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + OD- + [18O]T- = FeODOHOD[18O]T- + 4 OH- +Fe(OH)4- + OD- + OH- + OT- + OH- = FeODOHOTOH- + 4 OH- +Fe(OH)4- + OD- + OH- + OT- + OD- = FeODOHOTOD- + 4 OH- +Fe(OH)4- + OD- + OH- + OT- + [18O]H- = FeODOHOT[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + OT- + [18O]D- = FeODOHOT[18O]D- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + OH- = FeODOH[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + OD- = FeODOH[18O]HOD- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + OT- = FeODOH[18O]HOT- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + [18O]H- = FeODOH[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + [18O]D- = FeODOH[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + [18O]T- = FeODOH[18O]H[18O]T- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]D- + OH- = FeODOH[18O]DOH- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]D- + OT- = FeODOH[18O]DOT- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]D- + [18O]H- = FeODOH[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]T- + OH- = FeODOH[18O]TOH- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]T- + OD- = FeODOH[18O]TOD- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]T- + [18O]H- = FeODOH[18O]T[18O]H- + 4 OH- +Fe(OH)4- + OD- + OD- + OH- + OH- = FeODODOHOH- + 4 OH- +Fe(OH)4- + OD- + OD- + OH- + OT- = FeODODOHOT- + 4 OH- +Fe(OH)4- + OD- + OD- + OH- + [18O]H- = FeODODOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + OD- + OH- + [18O]T- = FeODODOH[18O]T- + 4 OH- +Fe(OH)4- + OD- + OD- + OT- + OH- = FeODODOTOH- + 4 OH- +Fe(OH)4- + OD- + OD- + OT- + [18O]H- = FeODODOT[18O]H- + 4 OH- +Fe(OH)4- + OD- + OD- + [18O]H- + OH- = FeODOD[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + OD- + [18O]H- + OT- = FeODOD[18O]HOT- + 4 OH- +Fe(OH)4- + OD- + OD- + [18O]H- + [18O]H- = FeODOD[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OD- + OD- + [18O]T- + OH- = FeODOD[18O]TOH- + 4 OH- +Fe(OH)4- + OD- + OT- + OH- + OH- = FeODOTOHOH- + 4 OH- +Fe(OH)4- + OD- + OT- + OH- + OD- = FeODOTOHOD- + 4 OH- +Fe(OH)4- + OD- + OT- + OH- + [18O]H- = FeODOTOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + OT- + OH- + [18O]D- = FeODOTOH[18O]D- + 4 OH- +Fe(OH)4- + OD- + OT- + OD- + OH- = FeODOTODOH- + 4 OH- +Fe(OH)4- + OD- + OT- + OD- + [18O]H- = FeODOTOD[18O]H- + 4 OH- +Fe(OH)4- + OD- + OT- + [18O]H- + OH- = FeODOT[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + OT- + [18O]H- + OD- = FeODOT[18O]HOD- + 4 OH- +Fe(OH)4- + OD- + OT- + [18O]H- + [18O]H- = FeODOT[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OD- + OT- + [18O]D- + OH- = FeODOT[18O]DOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + OH- = FeOD[18O]HOHOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + OD- = FeOD[18O]HOHOD- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + OT- = FeOD[18O]HOHOT- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + [18O]H- = FeOD[18O]HOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + [18O]D- = FeOD[18O]HOH[18O]D- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + [18O]T- = FeOD[18O]HOH[18O]T- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OD- + OH- = FeOD[18O]HODOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OD- + OT- = FeOD[18O]HODOT- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OD- + [18O]H- = FeOD[18O]HOD[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OT- + OH- = FeOD[18O]HOTOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OT- + OD- = FeOD[18O]HOTOD- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OT- + [18O]H- = FeOD[18O]HOT[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]H- + OH- = FeOD[18O]H[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]H- + OD- = FeOD[18O]H[18O]HOD- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]H- + OT- = FeOD[18O]H[18O]HOT- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]D- + OH- = FeOD[18O]H[18O]DOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]T- + OH- = FeOD[18O]H[18O]TOH- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + OH- + OH- = FeOD[18O]DOHOH- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + OH- + OT- = FeOD[18O]DOHOT- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + OH- + [18O]H- = FeOD[18O]DOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + OT- + OH- = FeOD[18O]DOTOH- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + [18O]H- + OH- = FeOD[18O]D[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + OH- + OH- = FeOD[18O]TOHOH- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + OH- + OD- = FeOD[18O]TOHOD- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + OH- + [18O]H- = FeOD[18O]TOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + OD- + OH- = FeOD[18O]TODOH- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + [18O]H- + OH- = FeOD[18O]T[18O]HOH- + 4 OH- +Fe(OH)4- + OT- + OH- + OH- + OH- = FeOTOHOHOH- + 4 OH- +Fe(OH)4- + OT- + OH- + OH- + OD- = FeOTOHOHOD- + 4 OH- +Fe(OH)4- + OT- + OH- + OH- + [18O]H- = FeOTOHOH[18O]H- + 4 OH- +Fe(OH)4- + OT- + OH- + OH- + [18O]D- = FeOTOHOH[18O]D- + 4 OH- +Fe(OH)4- + OT- + OH- + OD- + OH- = FeOTOHODOH- + 4 OH- +Fe(OH)4- + OT- + OH- + OD- + OD- = FeOTOHODOD- + 4 OH- +Fe(OH)4- + OT- + OH- + OD- + [18O]H- = FeOTOHOD[18O]H- + 4 OH- +Fe(OH)4- + OT- + OH- + OD- + [18O]D- = FeOTOHOD[18O]D- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]H- + OH- = FeOTOH[18O]HOH- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]H- + OD- = FeOTOH[18O]HOD- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]H- + [18O]H- = FeOTOH[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]H- + [18O]D- = FeOTOH[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]D- + OH- = FeOTOH[18O]DOH- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]D- + OD- = FeOTOH[18O]DOD- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]D- + [18O]H- = FeOTOH[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OT- + OD- + OH- + OH- = FeOTODOHOH- + 4 OH- +Fe(OH)4- + OT- + OD- + OH- + OD- = FeOTODOHOD- + 4 OH- +Fe(OH)4- + OT- + OD- + OH- + [18O]H- = FeOTODOH[18O]H- + 4 OH- +Fe(OH)4- + OT- + OD- + OH- + [18O]D- = FeOTODOH[18O]D- + 4 OH- +Fe(OH)4- + OT- + OD- + OD- + OH- = FeOTODODOH- + 4 OH- +Fe(OH)4- + OT- + OD- + OD- + [18O]H- = FeOTODOD[18O]H- + 4 OH- +Fe(OH)4- + OT- + OD- + [18O]H- + OH- = FeOTOD[18O]HOH- + 4 OH- +Fe(OH)4- + OT- + OD- + [18O]H- + OD- = FeOTOD[18O]HOD- + 4 OH- +Fe(OH)4- + OT- + OD- + [18O]H- + [18O]H- = FeOTOD[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OT- + OD- + [18O]D- + OH- = FeOTOD[18O]DOH- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OH- + OH- = FeOT[18O]HOHOH- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OH- + OD- = FeOT[18O]HOHOD- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OH- + [18O]H- = FeOT[18O]HOH[18O]H- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OH- + [18O]D- = FeOT[18O]HOH[18O]D- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OD- + OH- = FeOT[18O]HODOH- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OD- + OD- = FeOT[18O]HODOD- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OD- + [18O]H- = FeOT[18O]HOD[18O]H- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + [18O]H- + OH- = FeOT[18O]H[18O]HOH- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + [18O]H- + OD- = FeOT[18O]H[18O]HOD- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + [18O]D- + OH- = FeOT[18O]H[18O]DOH- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + OH- + OH- = FeOT[18O]DOHOH- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + OH- + OD- = FeOT[18O]DOHOD- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + OH- + [18O]H- = FeOT[18O]DOH[18O]H- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + OD- + OH- = FeOT[18O]DODOH- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + [18O]H- + OH- = FeOT[18O]D[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + OH- = Fe[18O]HOHOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + OD- = Fe[18O]HOHOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + OT- = Fe[18O]HOHOHOT- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Fe[18O]HOHOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Fe[18O]HOHOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Fe[18O]HOHOH[18O]T- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + OH- = Fe[18O]HOHODOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + OD- = Fe[18O]HOHODOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + OT- = Fe[18O]HOHODOT- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Fe[18O]HOHOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Fe[18O]HOHOD[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Fe[18O]HOHOD[18O]T- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OT- + OH- = Fe[18O]HOHOTOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OT- + OD- = Fe[18O]HOHOTOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Fe[18O]HOHOT[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Fe[18O]HOHOT[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Fe[18O]HOH[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Fe[18O]HOH[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Fe[18O]HOH[18O]HOT- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Fe[18O]HOH[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Fe[18O]HOH[18O]DOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Fe[18O]HOH[18O]DOT- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Fe[18O]HOH[18O]TOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Fe[18O]HOH[18O]TOD- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + OH- = Fe[18O]HODOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + OD- = Fe[18O]HODOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + OT- = Fe[18O]HODOHOT- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Fe[18O]HODOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Fe[18O]HODOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Fe[18O]HODOH[18O]T- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OD- + OH- = Fe[18O]HODODOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OD- + OT- = Fe[18O]HODODOT- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Fe[18O]HODOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OT- + OH- = Fe[18O]HODOTOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OT- + OD- = Fe[18O]HODOTOD- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Fe[18O]HODOT[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Fe[18O]HOD[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Fe[18O]HOD[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Fe[18O]HOD[18O]HOT- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Fe[18O]HOD[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Fe[18O]HOD[18O]TOH- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OH- + OH- = Fe[18O]HOTOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OH- + OD- = Fe[18O]HOTOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Fe[18O]HOTOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Fe[18O]HOTOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OD- + OH- = Fe[18O]HOTODOH- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OD- + OD- = Fe[18O]HOTODOD- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Fe[18O]HOTOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Fe[18O]HOT[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Fe[18O]HOT[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Fe[18O]HOT[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Fe[18O]H[18O]HOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Fe[18O]H[18O]HOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Fe[18O]H[18O]HOHOT- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Fe[18O]H[18O]HODOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Fe[18O]H[18O]HODOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Fe[18O]H[18O]HODOT- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Fe[18O]H[18O]HOTOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Fe[18O]H[18O]HOTOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Fe[18O]H[18O]DOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Fe[18O]H[18O]DOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Fe[18O]H[18O]DOHOT- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Fe[18O]H[18O]DODOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Fe[18O]H[18O]DOTOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Fe[18O]H[18O]TOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Fe[18O]H[18O]TOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Fe[18O]H[18O]TODOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + OH- = Fe[18O]DOHOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + OD- = Fe[18O]DOHOHOD- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + OT- = Fe[18O]DOHOHOT- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Fe[18O]DOHOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Fe[18O]DOHOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Fe[18O]DOHOH[18O]T- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OD- + OH- = Fe[18O]DOHODOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OD- + OT- = Fe[18O]DOHODOT- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Fe[18O]DOHOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OT- + OH- = Fe[18O]DOHOTOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OT- + OD- = Fe[18O]DOHOTOD- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Fe[18O]DOHOT[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Fe[18O]DOH[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Fe[18O]DOH[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Fe[18O]DOH[18O]HOT- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Fe[18O]DOH[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Fe[18O]DOH[18O]TOH- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + OH- + OH- = Fe[18O]DODOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + OH- + OT- = Fe[18O]DODOHOT- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Fe[18O]DODOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + OT- + OH- = Fe[18O]DODOTOH- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Fe[18O]DOD[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + OH- + OH- = Fe[18O]DOTOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + OH- + OD- = Fe[18O]DOTOHOD- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Fe[18O]DOTOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + OD- + OH- = Fe[18O]DOTODOH- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Fe[18O]DOT[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Fe[18O]D[18O]HOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Fe[18O]D[18O]HOHOD- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Fe[18O]D[18O]HOHOT- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Fe[18O]D[18O]HODOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Fe[18O]D[18O]HOTOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Fe[18O]D[18O]DOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Fe[18O]D[18O]TOHOH- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OH- + OH- = Fe[18O]TOHOHOH- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OH- + OD- = Fe[18O]TOHOHOD- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Fe[18O]TOHOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Fe[18O]TOHOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OD- + OH- = Fe[18O]TOHODOH- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OD- + OD- = Fe[18O]TOHODOD- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Fe[18O]TOHOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Fe[18O]TOH[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Fe[18O]TOH[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Fe[18O]TOH[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + OH- + OH- = Fe[18O]TODOHOH- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + OH- + OD- = Fe[18O]TODOHOD- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Fe[18O]TODOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + OD- + OH- = Fe[18O]TODODOH- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Fe[18O]TOD[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Fe[18O]T[18O]HOHOH- + 4 OH- +Fe(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Fe[18O]T[18O]HOHOD- + 4 OH- +Fe(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Fe[18O]T[18O]HODOH- + 4 OH- +Fe(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Fe[18O]T[18O]DOHOH- + 4 OH- # # Added Fe2(OH)2+4 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe2(OH)2+4 + OH- + OD- = Fe2OHOD+4 + 2OH- -Fe2(OH)2+4 + OH- + OT- = Fe2OHOT+4 + 2OH- -Fe2(OH)2+4 + OH- + [18O]H- = Fe2OH[18O]H+4 + 2OH- -Fe2(OH)2+4 + OH- + [18O]D- = Fe2OH[18O]D+4 + 2OH- -Fe2(OH)2+4 + OH- + [18O]T- = Fe2OH[18O]T+4 + 2OH- -Fe2(OH)2+4 + OD- + OH- = Fe2ODOH+4 + 2OH- -Fe2(OH)2+4 + OD- + OD- = Fe2ODOD+4 + 2OH- -Fe2(OH)2+4 + OD- + OT- = Fe2ODOT+4 + 2OH- -Fe2(OH)2+4 + OD- + [18O]H- = Fe2OD[18O]H+4 + 2OH- -Fe2(OH)2+4 + OD- + [18O]D- = Fe2OD[18O]D+4 + 2OH- -Fe2(OH)2+4 + OD- + [18O]T- = Fe2OD[18O]T+4 + 2OH- -Fe2(OH)2+4 + OT- + OH- = Fe2OTOH+4 + 2OH- -Fe2(OH)2+4 + OT- + OD- = Fe2OTOD+4 + 2OH- -Fe2(OH)2+4 + OT- + [18O]H- = Fe2OT[18O]H+4 + 2OH- -Fe2(OH)2+4 + OT- + [18O]D- = Fe2OT[18O]D+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + OH- = Fe2[18O]HOH+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + OD- = Fe2[18O]HOD+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + OT- = Fe2[18O]HOT+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + [18O]H- = Fe2[18O]H[18O]H+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + [18O]D- = Fe2[18O]H[18O]D+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + [18O]T- = Fe2[18O]H[18O]T+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + OH- = Fe2[18O]DOH+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + OD- = Fe2[18O]DOD+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + OT- = Fe2[18O]DOT+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + [18O]H- = Fe2[18O]D[18O]H+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + [18O]D- = Fe2[18O]D[18O]D+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + [18O]T- = Fe2[18O]D[18O]T+4 + 2OH- -Fe2(OH)2+4 + [18O]T- + OH- = Fe2[18O]TOH+4 + 2OH- -Fe2(OH)2+4 + [18O]T- + OD- = Fe2[18O]TOD+4 + 2OH- -Fe2(OH)2+4 + [18O]T- + [18O]H- = Fe2[18O]T[18O]H+4 + 2OH- -Fe2(OH)2+4 + [18O]T- + [18O]D- = Fe2[18O]T[18O]D+4 + 2OH- +Fe2(OH)2+4 + OH- + OD- = Fe2OHOD+4 + 2 OH- +Fe2(OH)2+4 + OH- + OT- = Fe2OHOT+4 + 2 OH- +Fe2(OH)2+4 + OH- + [18O]H- = Fe2OH[18O]H+4 + 2 OH- +Fe2(OH)2+4 + OH- + [18O]D- = Fe2OH[18O]D+4 + 2 OH- +Fe2(OH)2+4 + OH- + [18O]T- = Fe2OH[18O]T+4 + 2 OH- +Fe2(OH)2+4 + OD- + OH- = Fe2ODOH+4 + 2 OH- +Fe2(OH)2+4 + OD- + OD- = Fe2ODOD+4 + 2 OH- +Fe2(OH)2+4 + OD- + OT- = Fe2ODOT+4 + 2 OH- +Fe2(OH)2+4 + OD- + [18O]H- = Fe2OD[18O]H+4 + 2 OH- +Fe2(OH)2+4 + OD- + [18O]D- = Fe2OD[18O]D+4 + 2 OH- +Fe2(OH)2+4 + OD- + [18O]T- = Fe2OD[18O]T+4 + 2 OH- +Fe2(OH)2+4 + OT- + OH- = Fe2OTOH+4 + 2 OH- +Fe2(OH)2+4 + OT- + OD- = Fe2OTOD+4 + 2 OH- +Fe2(OH)2+4 + OT- + [18O]H- = Fe2OT[18O]H+4 + 2 OH- +Fe2(OH)2+4 + OT- + [18O]D- = Fe2OT[18O]D+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + OH- = Fe2[18O]HOH+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + OD- = Fe2[18O]HOD+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + OT- = Fe2[18O]HOT+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + [18O]H- = Fe2[18O]H[18O]H+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + [18O]D- = Fe2[18O]H[18O]D+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + [18O]T- = Fe2[18O]H[18O]T+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + OH- = Fe2[18O]DOH+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + OD- = Fe2[18O]DOD+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + OT- = Fe2[18O]DOT+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + [18O]H- = Fe2[18O]D[18O]H+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + [18O]D- = Fe2[18O]D[18O]D+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + [18O]T- = Fe2[18O]D[18O]T+4 + 2 OH- +Fe2(OH)2+4 + [18O]T- + OH- = Fe2[18O]TOH+4 + 2 OH- +Fe2(OH)2+4 + [18O]T- + OD- = Fe2[18O]TOD+4 + 2 OH- +Fe2(OH)2+4 + [18O]T- + [18O]H- = Fe2[18O]T[18O]H+4 + 2 OH- +Fe2(OH)2+4 + [18O]T- + [18O]D- = Fe2[18O]T[18O]D+4 + 2 OH- # # Added Fe3(OH)4+5 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe3(OH)4+5 + OH- + OH- + OH- + OD- = Fe3OHOHOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OH- + OT- = Fe3OHOHOHOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OH- + [18O]H- = Fe3OHOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OH- + [18O]D- = Fe3OHOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OH- + [18O]T- = Fe3OHOHOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + OH- = Fe3OHOHODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + OD- = Fe3OHOHODOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + OT- = Fe3OHOHODOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + [18O]H- = Fe3OHOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + [18O]D- = Fe3OHOHOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + [18O]T- = Fe3OHOHOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OT- + OH- = Fe3OHOHOTOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OT- + OD- = Fe3OHOHOTOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OT- + [18O]H- = Fe3OHOHOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OT- + [18O]D- = Fe3OHOHOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + OH- = Fe3OHOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + OD- = Fe3OHOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + OT- = Fe3OHOH[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]H- = Fe3OHOH[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]D- = Fe3OHOH[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]T- = Fe3OHOH[18O]H[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + OH- = Fe3OHOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + OD- = Fe3OHOH[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + OT- = Fe3OHOH[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]H- = Fe3OHOH[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]D- = Fe3OHOH[18O]D[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]T- = Fe3OHOH[18O]D[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]T- + OH- = Fe3OHOH[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]T- + OD- = Fe3OHOH[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]H- = Fe3OHOH[18O]T[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]D- = Fe3OHOH[18O]T[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + OH- = Fe3OHODOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + OD- = Fe3OHODOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + OT- = Fe3OHODOHOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + [18O]H- = Fe3OHODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + [18O]D- = Fe3OHODOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + [18O]T- = Fe3OHODOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OD- + OH- = Fe3OHODODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OD- + OT- = Fe3OHODODOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OD- + [18O]H- = Fe3OHODOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OD- + [18O]T- = Fe3OHODOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OT- + OH- = Fe3OHODOTOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OT- + OD- = Fe3OHODOTOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OT- + [18O]H- = Fe3OHODOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OT- + [18O]D- = Fe3OHODOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + OH- = Fe3OHOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + OD- = Fe3OHOD[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + OT- = Fe3OHOD[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]H- = Fe3OHOD[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]D- = Fe3OHOD[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]T- = Fe3OHOD[18O]H[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]D- + OH- = Fe3OHOD[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]D- + OT- = Fe3OHOD[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]D- + [18O]H- = Fe3OHOD[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]T- + OH- = Fe3OHOD[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]T- + OD- = Fe3OHOD[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]T- + [18O]H- = Fe3OHOD[18O]T[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OH- + OH- = Fe3OHOTOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OH- + OD- = Fe3OHOTOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OH- + [18O]H- = Fe3OHOTOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OH- + [18O]D- = Fe3OHOTOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OD- + OH- = Fe3OHOTODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OD- + OD- = Fe3OHOTODOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OD- + [18O]H- = Fe3OHOTOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OD- + [18O]D- = Fe3OHOTOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]H- + OH- = Fe3OHOT[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]H- + OD- = Fe3OHOT[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]H- = Fe3OHOT[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]D- = Fe3OHOT[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]D- + OH- = Fe3OHOT[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]D- + OD- = Fe3OHOT[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]D- + [18O]H- = Fe3OHOT[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + OH- = Fe3OH[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + OD- = Fe3OH[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + OT- = Fe3OH[18O]HOHOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]H- = Fe3OH[18O]HOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]D- = Fe3OH[18O]HOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]T- = Fe3OH[18O]HOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + OH- = Fe3OH[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + OD- = Fe3OH[18O]HODOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + OT- = Fe3OH[18O]HODOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]H- = Fe3OH[18O]HOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]D- = Fe3OH[18O]HOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]T- = Fe3OH[18O]HOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OT- + OH- = Fe3OH[18O]HOTOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OT- + OD- = Fe3OH[18O]HOTOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]H- = Fe3OH[18O]HOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]D- = Fe3OH[18O]HOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OH- = Fe3OH[18O]H[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OD- = Fe3OH[18O]H[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OT- = Fe3OH[18O]H[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OH- = Fe3OH[18O]H[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OD- = Fe3OH[18O]H[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OT- = Fe3OH[18O]H[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OH- = Fe3OH[18O]H[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OD- = Fe3OH[18O]H[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + OH- = Fe3OH[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + OD- = Fe3OH[18O]DOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + OT- = Fe3OH[18O]DOHOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]H- = Fe3OH[18O]DOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]D- = Fe3OH[18O]DOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]T- = Fe3OH[18O]DOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OD- + OH- = Fe3OH[18O]DODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OD- + OT- = Fe3OH[18O]DODOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OD- + [18O]H- = Fe3OH[18O]DOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OT- + OH- = Fe3OH[18O]DOTOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OT- + OD- = Fe3OH[18O]DOTOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OT- + [18O]H- = Fe3OH[18O]DOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OH- = Fe3OH[18O]D[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OD- = Fe3OH[18O]D[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OT- = Fe3OH[18O]D[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]D- + OH- = Fe3OH[18O]D[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]T- + OH- = Fe3OH[18O]D[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OH- + OH- = Fe3OH[18O]TOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OH- + OD- = Fe3OH[18O]TOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]H- = Fe3OH[18O]TOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]D- = Fe3OH[18O]TOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OD- + OH- = Fe3OH[18O]TODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OD- + OD- = Fe3OH[18O]TODOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OD- + [18O]H- = Fe3OH[18O]TOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OH- = Fe3OH[18O]T[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OD- = Fe3OH[18O]T[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + [18O]D- + OH- = Fe3OH[18O]T[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + OH- = Fe3ODOHOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + OD- = Fe3ODOHOHOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + OT- = Fe3ODOHOHOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + [18O]H- = Fe3ODOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + [18O]D- = Fe3ODOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + [18O]T- = Fe3ODOHOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OD- + OH- = Fe3ODOHODOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OD- + OT- = Fe3ODOHODOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OD- + [18O]H- = Fe3ODOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OD- + [18O]T- = Fe3ODOHOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OT- + OH- = Fe3ODOHOTOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OT- + OD- = Fe3ODOHOTOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OT- + [18O]H- = Fe3ODOHOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OT- + [18O]D- = Fe3ODOHOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + OH- = Fe3ODOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + OD- = Fe3ODOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + OT- = Fe3ODOH[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]H- = Fe3ODOH[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]D- = Fe3ODOH[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]T- = Fe3ODOH[18O]H[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]D- + OH- = Fe3ODOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]D- + OT- = Fe3ODOH[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]D- + [18O]H- = Fe3ODOH[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]T- + OH- = Fe3ODOH[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]T- + OD- = Fe3ODOH[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]T- + [18O]H- = Fe3ODOH[18O]T[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OH- + OH- = Fe3ODODOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OH- + OT- = Fe3ODODOHOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OH- + [18O]H- = Fe3ODODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OH- + [18O]T- = Fe3ODODOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OT- + OH- = Fe3ODODOTOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OT- + [18O]H- = Fe3ODODOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + [18O]H- + OH- = Fe3ODOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + [18O]H- + OT- = Fe3ODOD[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + [18O]H- + [18O]H- = Fe3ODOD[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + [18O]T- + OH- = Fe3ODOD[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OH- + OH- = Fe3ODOTOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OH- + OD- = Fe3ODOTOHOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OH- + [18O]H- = Fe3ODOTOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OH- + [18O]D- = Fe3ODOTOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OD- + OH- = Fe3ODOTODOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OD- + [18O]H- = Fe3ODOTOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + [18O]H- + OH- = Fe3ODOT[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + [18O]H- + OD- = Fe3ODOT[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + [18O]H- + [18O]H- = Fe3ODOT[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + [18O]D- + OH- = Fe3ODOT[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + OH- = Fe3OD[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + OD- = Fe3OD[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + OT- = Fe3OD[18O]HOHOT+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]H- = Fe3OD[18O]HOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]D- = Fe3OD[18O]HOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]T- = Fe3OD[18O]HOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OD- + OH- = Fe3OD[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OD- + OT- = Fe3OD[18O]HODOT+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OD- + [18O]H- = Fe3OD[18O]HOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OT- + OH- = Fe3OD[18O]HOTOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OT- + OD- = Fe3OD[18O]HOTOD+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OT- + [18O]H- = Fe3OD[18O]HOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OH- = Fe3OD[18O]H[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OD- = Fe3OD[18O]H[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OT- = Fe3OD[18O]H[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]D- + OH- = Fe3OD[18O]H[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]T- + OH- = Fe3OD[18O]H[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + OH- + OH- = Fe3OD[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + OH- + OT- = Fe3OD[18O]DOHOT+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + OH- + [18O]H- = Fe3OD[18O]DOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + OT- + OH- = Fe3OD[18O]DOTOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + [18O]H- + OH- = Fe3OD[18O]D[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + OH- + OH- = Fe3OD[18O]TOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + OH- + OD- = Fe3OD[18O]TOHOD+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + OH- + [18O]H- = Fe3OD[18O]TOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + OD- + OH- = Fe3OD[18O]TODOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + [18O]H- + OH- = Fe3OD[18O]T[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OH- + OH- = Fe3OTOHOHOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OH- + OD- = Fe3OTOHOHOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OH- + [18O]H- = Fe3OTOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OH- + [18O]D- = Fe3OTOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OD- + OH- = Fe3OTOHODOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OD- + OD- = Fe3OTOHODOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OD- + [18O]H- = Fe3OTOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OD- + [18O]D- = Fe3OTOHOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]H- + OH- = Fe3OTOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]H- + OD- = Fe3OTOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]H- = Fe3OTOH[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]D- = Fe3OTOH[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]D- + OH- = Fe3OTOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]D- + OD- = Fe3OTOH[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]D- + [18O]H- = Fe3OTOH[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OH- + OH- = Fe3OTODOHOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OH- + OD- = Fe3OTODOHOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OH- + [18O]H- = Fe3OTODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OH- + [18O]D- = Fe3OTODOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OD- + OH- = Fe3OTODODOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OD- + [18O]H- = Fe3OTODOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + [18O]H- + OH- = Fe3OTOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + [18O]H- + OD- = Fe3OTOD[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + [18O]H- + [18O]H- = Fe3OTOD[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + [18O]D- + OH- = Fe3OTOD[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OH- + OH- = Fe3OT[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OH- + OD- = Fe3OT[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]H- = Fe3OT[18O]HOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]D- = Fe3OT[18O]HOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OD- + OH- = Fe3OT[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OD- + OD- = Fe3OT[18O]HODOD+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OD- + [18O]H- = Fe3OT[18O]HOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OH- = Fe3OT[18O]H[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OD- = Fe3OT[18O]H[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + [18O]D- + OH- = Fe3OT[18O]H[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + OH- + OH- = Fe3OT[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + OH- + OD- = Fe3OT[18O]DOHOD+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + OH- + [18O]H- = Fe3OT[18O]DOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + OD- + OH- = Fe3OT[18O]DODOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + [18O]H- + OH- = Fe3OT[18O]D[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + OH- = Fe3[18O]HOHOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + OD- = Fe3[18O]HOHOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + OT- = Fe3[18O]HOHOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]H- = Fe3[18O]HOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]D- = Fe3[18O]HOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]T- = Fe3[18O]HOHOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + OH- = Fe3[18O]HOHODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + OD- = Fe3[18O]HOHODOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + OT- = Fe3[18O]HOHODOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]H- = Fe3[18O]HOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]D- = Fe3[18O]HOHOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]T- = Fe3[18O]HOHOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OT- + OH- = Fe3[18O]HOHOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OT- + OD- = Fe3[18O]HOHOTOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]H- = Fe3[18O]HOHOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]D- = Fe3[18O]HOHOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OH- = Fe3[18O]HOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OD- = Fe3[18O]HOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OT- = Fe3[18O]HOH[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OH- = Fe3[18O]HOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OD- = Fe3[18O]HOH[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OT- = Fe3[18O]HOH[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OH- = Fe3[18O]HOH[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OD- = Fe3[18O]HOH[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + OH- = Fe3[18O]HODOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + OD- = Fe3[18O]HODOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + OT- = Fe3[18O]HODOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]H- = Fe3[18O]HODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]D- = Fe3[18O]HODOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]T- = Fe3[18O]HODOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OD- + OH- = Fe3[18O]HODODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OD- + OT- = Fe3[18O]HODODOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OD- + [18O]H- = Fe3[18O]HODOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OT- + OH- = Fe3[18O]HODOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OT- + OD- = Fe3[18O]HODOTOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OT- + [18O]H- = Fe3[18O]HODOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OH- = Fe3[18O]HOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OD- = Fe3[18O]HOD[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OT- = Fe3[18O]HOD[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]D- + OH- = Fe3[18O]HOD[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]T- + OH- = Fe3[18O]HOD[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OH- + OH- = Fe3[18O]HOTOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OH- + OD- = Fe3[18O]HOTOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]H- = Fe3[18O]HOTOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]D- = Fe3[18O]HOTOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OD- + OH- = Fe3[18O]HOTODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OD- + OD- = Fe3[18O]HOTODOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OD- + [18O]H- = Fe3[18O]HOTOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OH- = Fe3[18O]HOT[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OD- = Fe3[18O]HOT[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + [18O]D- + OH- = Fe3[18O]HOT[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OH- = Fe3[18O]H[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OD- = Fe3[18O]H[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OT- = Fe3[18O]H[18O]HOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OH- = Fe3[18O]H[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OD- = Fe3[18O]H[18O]HODOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OT- = Fe3[18O]H[18O]HODOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OH- = Fe3[18O]H[18O]HOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OD- = Fe3[18O]H[18O]HOTOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OH- = Fe3[18O]H[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OD- = Fe3[18O]H[18O]DOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OT- = Fe3[18O]H[18O]DOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OD- + OH- = Fe3[18O]H[18O]DODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OT- + OH- = Fe3[18O]H[18O]DOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OH- = Fe3[18O]H[18O]TOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OD- = Fe3[18O]H[18O]TOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]T- + OD- + OH- = Fe3[18O]H[18O]TODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + OH- = Fe3[18O]DOHOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + OD- = Fe3[18O]DOHOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + OT- = Fe3[18O]DOHOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]H- = Fe3[18O]DOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]D- = Fe3[18O]DOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]T- = Fe3[18O]DOHOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OD- + OH- = Fe3[18O]DOHODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OD- + OT- = Fe3[18O]DOHODOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OD- + [18O]H- = Fe3[18O]DOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OT- + OH- = Fe3[18O]DOHOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OT- + OD- = Fe3[18O]DOHOTOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OT- + [18O]H- = Fe3[18O]DOHOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OH- = Fe3[18O]DOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OD- = Fe3[18O]DOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OT- = Fe3[18O]DOH[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]D- + OH- = Fe3[18O]DOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]T- + OH- = Fe3[18O]DOH[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + OH- + OH- = Fe3[18O]DODOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + OH- + OT- = Fe3[18O]DODOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + OH- + [18O]H- = Fe3[18O]DODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + OT- + OH- = Fe3[18O]DODOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + [18O]H- + OH- = Fe3[18O]DOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + OH- + OH- = Fe3[18O]DOTOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + OH- + OD- = Fe3[18O]DOTOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + OH- + [18O]H- = Fe3[18O]DOTOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + OD- + OH- = Fe3[18O]DOTODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + [18O]H- + OH- = Fe3[18O]DOT[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OH- = Fe3[18O]D[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OD- = Fe3[18O]D[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OT- = Fe3[18O]D[18O]HOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OD- + OH- = Fe3[18O]D[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OT- + OH- = Fe3[18O]D[18O]HOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]D- + OH- + OH- = Fe3[18O]D[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]T- + OH- + OH- = Fe3[18O]D[18O]TOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OH- + OH- = Fe3[18O]TOHOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OH- + OD- = Fe3[18O]TOHOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]H- = Fe3[18O]TOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]D- = Fe3[18O]TOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OD- + OH- = Fe3[18O]TOHODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OD- + OD- = Fe3[18O]TOHODOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OD- + [18O]H- = Fe3[18O]TOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OH- = Fe3[18O]TOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OD- = Fe3[18O]TOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + [18O]D- + OH- = Fe3[18O]TOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + OH- + OH- = Fe3[18O]TODOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + OH- + OD- = Fe3[18O]TODOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + OH- + [18O]H- = Fe3[18O]TODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + OD- + OH- = Fe3[18O]TODODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + [18O]H- + OH- = Fe3[18O]TOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OH- = Fe3[18O]T[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OD- = Fe3[18O]T[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + [18O]H- + OD- + OH- = Fe3[18O]T[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + [18O]D- + OH- + OH- = Fe3[18O]T[18O]DOHOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OH- + OD- = Fe3OHOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OH- + OT- = Fe3OHOHOHOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OH- + [18O]H- = Fe3OHOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OH- + [18O]D- = Fe3OHOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OH- + [18O]T- = Fe3OHOHOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + OH- = Fe3OHOHODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + OD- = Fe3OHOHODOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + OT- = Fe3OHOHODOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + [18O]H- = Fe3OHOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + [18O]D- = Fe3OHOHOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + [18O]T- = Fe3OHOHOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OT- + OH- = Fe3OHOHOTOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OT- + OD- = Fe3OHOHOTOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OT- + [18O]H- = Fe3OHOHOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OT- + [18O]D- = Fe3OHOHOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + OH- = Fe3OHOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + OD- = Fe3OHOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + OT- = Fe3OHOH[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]H- = Fe3OHOH[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]D- = Fe3OHOH[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]T- = Fe3OHOH[18O]H[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + OH- = Fe3OHOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + OD- = Fe3OHOH[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + OT- = Fe3OHOH[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]H- = Fe3OHOH[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]D- = Fe3OHOH[18O]D[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]T- = Fe3OHOH[18O]D[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + OH- = Fe3OHOH[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + OD- = Fe3OHOH[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]H- = Fe3OHOH[18O]T[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]D- = Fe3OHOH[18O]T[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + OH- = Fe3OHODOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + OD- = Fe3OHODOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + OT- = Fe3OHODOHOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + [18O]H- = Fe3OHODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + [18O]D- = Fe3OHODOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + [18O]T- = Fe3OHODOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OD- + OH- = Fe3OHODODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OD- + OT- = Fe3OHODODOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OD- + [18O]H- = Fe3OHODOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OD- + [18O]T- = Fe3OHODOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OT- + OH- = Fe3OHODOTOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OT- + OD- = Fe3OHODOTOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OT- + [18O]H- = Fe3OHODOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OT- + [18O]D- = Fe3OHODOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + OH- = Fe3OHOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + OD- = Fe3OHOD[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + OT- = Fe3OHOD[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]H- = Fe3OHOD[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]D- = Fe3OHOD[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]T- = Fe3OHOD[18O]H[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]D- + OH- = Fe3OHOD[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]D- + OT- = Fe3OHOD[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]D- + [18O]H- = Fe3OHOD[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]T- + OH- = Fe3OHOD[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]T- + OD- = Fe3OHOD[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]T- + [18O]H- = Fe3OHOD[18O]T[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OH- + OH- = Fe3OHOTOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OH- + OD- = Fe3OHOTOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OH- + [18O]H- = Fe3OHOTOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OH- + [18O]D- = Fe3OHOTOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OD- + OH- = Fe3OHOTODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OD- + OD- = Fe3OHOTODOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OD- + [18O]H- = Fe3OHOTOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OD- + [18O]D- = Fe3OHOTOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + OH- = Fe3OHOT[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + OD- = Fe3OHOT[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]H- = Fe3OHOT[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]D- = Fe3OHOT[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]D- + OH- = Fe3OHOT[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]D- + OD- = Fe3OHOT[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]D- + [18O]H- = Fe3OHOT[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + OH- = Fe3OH[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + OD- = Fe3OH[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + OT- = Fe3OH[18O]HOHOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]H- = Fe3OH[18O]HOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]D- = Fe3OH[18O]HOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]T- = Fe3OH[18O]HOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + OH- = Fe3OH[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + OD- = Fe3OH[18O]HODOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + OT- = Fe3OH[18O]HODOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]H- = Fe3OH[18O]HOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]D- = Fe3OH[18O]HOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]T- = Fe3OH[18O]HOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + OH- = Fe3OH[18O]HOTOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + OD- = Fe3OH[18O]HOTOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]H- = Fe3OH[18O]HOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]D- = Fe3OH[18O]HOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OH- = Fe3OH[18O]H[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OD- = Fe3OH[18O]H[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OT- = Fe3OH[18O]H[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OH- = Fe3OH[18O]H[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OD- = Fe3OH[18O]H[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OT- = Fe3OH[18O]H[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OH- = Fe3OH[18O]H[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OD- = Fe3OH[18O]H[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + OH- = Fe3OH[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + OD- = Fe3OH[18O]DOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + OT- = Fe3OH[18O]DOHOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]H- = Fe3OH[18O]DOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]D- = Fe3OH[18O]DOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]T- = Fe3OH[18O]DOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OD- + OH- = Fe3OH[18O]DODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OD- + OT- = Fe3OH[18O]DODOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OD- + [18O]H- = Fe3OH[18O]DOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OT- + OH- = Fe3OH[18O]DOTOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OT- + OD- = Fe3OH[18O]DOTOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OT- + [18O]H- = Fe3OH[18O]DOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OH- = Fe3OH[18O]D[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OD- = Fe3OH[18O]D[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OT- = Fe3OH[18O]D[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]D- + OH- = Fe3OH[18O]D[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]T- + OH- = Fe3OH[18O]D[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + OH- = Fe3OH[18O]TOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + OD- = Fe3OH[18O]TOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]H- = Fe3OH[18O]TOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]D- = Fe3OH[18O]TOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OD- + OH- = Fe3OH[18O]TODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OD- + OD- = Fe3OH[18O]TODOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OD- + [18O]H- = Fe3OH[18O]TOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OH- = Fe3OH[18O]T[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OD- = Fe3OH[18O]T[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + [18O]D- + OH- = Fe3OH[18O]T[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + OH- = Fe3ODOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + OD- = Fe3ODOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + OT- = Fe3ODOHOHOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + [18O]H- = Fe3ODOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + [18O]D- = Fe3ODOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + [18O]T- = Fe3ODOHOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OD- + OH- = Fe3ODOHODOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OD- + OT- = Fe3ODOHODOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OD- + [18O]H- = Fe3ODOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OD- + [18O]T- = Fe3ODOHOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OT- + OH- = Fe3ODOHOTOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OT- + OD- = Fe3ODOHOTOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OT- + [18O]H- = Fe3ODOHOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OT- + [18O]D- = Fe3ODOHOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + OH- = Fe3ODOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + OD- = Fe3ODOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + OT- = Fe3ODOH[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]H- = Fe3ODOH[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]D- = Fe3ODOH[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]T- = Fe3ODOH[18O]H[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]D- + OH- = Fe3ODOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]D- + OT- = Fe3ODOH[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]D- + [18O]H- = Fe3ODOH[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]T- + OH- = Fe3ODOH[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]T- + OD- = Fe3ODOH[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]T- + [18O]H- = Fe3ODOH[18O]T[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OH- + OH- = Fe3ODODOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OH- + OT- = Fe3ODODOHOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OH- + [18O]H- = Fe3ODODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OH- + [18O]T- = Fe3ODODOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OT- + OH- = Fe3ODODOTOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OT- + [18O]H- = Fe3ODODOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + [18O]H- + OH- = Fe3ODOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + [18O]H- + OT- = Fe3ODOD[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + [18O]H- + [18O]H- = Fe3ODOD[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + [18O]T- + OH- = Fe3ODOD[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OH- + OH- = Fe3ODOTOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OH- + OD- = Fe3ODOTOHOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OH- + [18O]H- = Fe3ODOTOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OH- + [18O]D- = Fe3ODOTOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OD- + OH- = Fe3ODOTODOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OD- + [18O]H- = Fe3ODOTOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + [18O]H- + OH- = Fe3ODOT[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + [18O]H- + OD- = Fe3ODOT[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + [18O]H- + [18O]H- = Fe3ODOT[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + [18O]D- + OH- = Fe3ODOT[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + OH- = Fe3OD[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + OD- = Fe3OD[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + OT- = Fe3OD[18O]HOHOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]H- = Fe3OD[18O]HOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]D- = Fe3OD[18O]HOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]T- = Fe3OD[18O]HOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OD- + OH- = Fe3OD[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OD- + OT- = Fe3OD[18O]HODOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OD- + [18O]H- = Fe3OD[18O]HOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OT- + OH- = Fe3OD[18O]HOTOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OT- + OD- = Fe3OD[18O]HOTOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OT- + [18O]H- = Fe3OD[18O]HOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OH- = Fe3OD[18O]H[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OD- = Fe3OD[18O]H[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OT- = Fe3OD[18O]H[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]D- + OH- = Fe3OD[18O]H[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]T- + OH- = Fe3OD[18O]H[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + OH- + OH- = Fe3OD[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + OH- + OT- = Fe3OD[18O]DOHOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + OH- + [18O]H- = Fe3OD[18O]DOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + OT- + OH- = Fe3OD[18O]DOTOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + [18O]H- + OH- = Fe3OD[18O]D[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + OH- + OH- = Fe3OD[18O]TOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + OH- + OD- = Fe3OD[18O]TOHOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + OH- + [18O]H- = Fe3OD[18O]TOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + OD- + OH- = Fe3OD[18O]TODOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + [18O]H- + OH- = Fe3OD[18O]T[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OH- + OH- = Fe3OTOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OH- + OD- = Fe3OTOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OH- + [18O]H- = Fe3OTOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OH- + [18O]D- = Fe3OTOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OD- + OH- = Fe3OTOHODOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OD- + OD- = Fe3OTOHODOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OD- + [18O]H- = Fe3OTOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OD- + [18O]D- = Fe3OTOHOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + OH- = Fe3OTOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + OD- = Fe3OTOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]H- = Fe3OTOH[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]D- = Fe3OTOH[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]D- + OH- = Fe3OTOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]D- + OD- = Fe3OTOH[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]D- + [18O]H- = Fe3OTOH[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OH- + OH- = Fe3OTODOHOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OH- + OD- = Fe3OTODOHOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OH- + [18O]H- = Fe3OTODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OH- + [18O]D- = Fe3OTODOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OD- + OH- = Fe3OTODODOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OD- + [18O]H- = Fe3OTODOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + [18O]H- + OH- = Fe3OTOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + [18O]H- + OD- = Fe3OTOD[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + [18O]H- + [18O]H- = Fe3OTOD[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + [18O]D- + OH- = Fe3OTOD[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + OH- = Fe3OT[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + OD- = Fe3OT[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]H- = Fe3OT[18O]HOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]D- = Fe3OT[18O]HOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OD- + OH- = Fe3OT[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OD- + OD- = Fe3OT[18O]HODOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OD- + [18O]H- = Fe3OT[18O]HOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OH- = Fe3OT[18O]H[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OD- = Fe3OT[18O]H[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + [18O]D- + OH- = Fe3OT[18O]H[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + OH- + OH- = Fe3OT[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + OH- + OD- = Fe3OT[18O]DOHOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + OH- + [18O]H- = Fe3OT[18O]DOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + OD- + OH- = Fe3OT[18O]DODOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + [18O]H- + OH- = Fe3OT[18O]D[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + OH- = Fe3[18O]HOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + OD- = Fe3[18O]HOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + OT- = Fe3[18O]HOHOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]H- = Fe3[18O]HOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]D- = Fe3[18O]HOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]T- = Fe3[18O]HOHOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + OH- = Fe3[18O]HOHODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + OD- = Fe3[18O]HOHODOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + OT- = Fe3[18O]HOHODOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]H- = Fe3[18O]HOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]D- = Fe3[18O]HOHOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]T- = Fe3[18O]HOHOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + OH- = Fe3[18O]HOHOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + OD- = Fe3[18O]HOHOTOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]H- = Fe3[18O]HOHOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]D- = Fe3[18O]HOHOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OH- = Fe3[18O]HOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OD- = Fe3[18O]HOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OT- = Fe3[18O]HOH[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OH- = Fe3[18O]HOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OD- = Fe3[18O]HOH[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OT- = Fe3[18O]HOH[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OH- = Fe3[18O]HOH[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OD- = Fe3[18O]HOH[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + OH- = Fe3[18O]HODOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + OD- = Fe3[18O]HODOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + OT- = Fe3[18O]HODOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]H- = Fe3[18O]HODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]D- = Fe3[18O]HODOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]T- = Fe3[18O]HODOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OD- + OH- = Fe3[18O]HODODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OD- + OT- = Fe3[18O]HODODOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OD- + [18O]H- = Fe3[18O]HODOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OT- + OH- = Fe3[18O]HODOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OT- + OD- = Fe3[18O]HODOTOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OT- + [18O]H- = Fe3[18O]HODOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OH- = Fe3[18O]HOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OD- = Fe3[18O]HOD[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OT- = Fe3[18O]HOD[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]D- + OH- = Fe3[18O]HOD[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]T- + OH- = Fe3[18O]HOD[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + OH- = Fe3[18O]HOTOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + OD- = Fe3[18O]HOTOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]H- = Fe3[18O]HOTOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]D- = Fe3[18O]HOTOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OD- + OH- = Fe3[18O]HOTODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OD- + OD- = Fe3[18O]HOTODOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OD- + [18O]H- = Fe3[18O]HOTOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OH- = Fe3[18O]HOT[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OD- = Fe3[18O]HOT[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + [18O]D- + OH- = Fe3[18O]HOT[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OH- = Fe3[18O]H[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OD- = Fe3[18O]H[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OT- = Fe3[18O]H[18O]HOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OH- = Fe3[18O]H[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OD- = Fe3[18O]H[18O]HODOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OT- = Fe3[18O]H[18O]HODOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OH- = Fe3[18O]H[18O]HOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OD- = Fe3[18O]H[18O]HOTOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OH- = Fe3[18O]H[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OD- = Fe3[18O]H[18O]DOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OT- = Fe3[18O]H[18O]DOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OD- + OH- = Fe3[18O]H[18O]DODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OT- + OH- = Fe3[18O]H[18O]DOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OH- = Fe3[18O]H[18O]TOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OD- = Fe3[18O]H[18O]TOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]T- + OD- + OH- = Fe3[18O]H[18O]TODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + OH- = Fe3[18O]DOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + OD- = Fe3[18O]DOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + OT- = Fe3[18O]DOHOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]H- = Fe3[18O]DOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]D- = Fe3[18O]DOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]T- = Fe3[18O]DOHOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OD- + OH- = Fe3[18O]DOHODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OD- + OT- = Fe3[18O]DOHODOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OD- + [18O]H- = Fe3[18O]DOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OT- + OH- = Fe3[18O]DOHOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OT- + OD- = Fe3[18O]DOHOTOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OT- + [18O]H- = Fe3[18O]DOHOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OH- = Fe3[18O]DOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OD- = Fe3[18O]DOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OT- = Fe3[18O]DOH[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]D- + OH- = Fe3[18O]DOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]T- + OH- = Fe3[18O]DOH[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + OH- + OH- = Fe3[18O]DODOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + OH- + OT- = Fe3[18O]DODOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + OH- + [18O]H- = Fe3[18O]DODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + OT- + OH- = Fe3[18O]DODOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + [18O]H- + OH- = Fe3[18O]DOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + OH- + OH- = Fe3[18O]DOTOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + OH- + OD- = Fe3[18O]DOTOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + OH- + [18O]H- = Fe3[18O]DOTOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + OD- + OH- = Fe3[18O]DOTODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + [18O]H- + OH- = Fe3[18O]DOT[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OH- = Fe3[18O]D[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OD- = Fe3[18O]D[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OT- = Fe3[18O]D[18O]HOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OD- + OH- = Fe3[18O]D[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OT- + OH- = Fe3[18O]D[18O]HOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]D- + OH- + OH- = Fe3[18O]D[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]T- + OH- + OH- = Fe3[18O]D[18O]TOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + OH- = Fe3[18O]TOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + OD- = Fe3[18O]TOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]H- = Fe3[18O]TOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]D- = Fe3[18O]TOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OD- + OH- = Fe3[18O]TOHODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OD- + OD- = Fe3[18O]TOHODOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OD- + [18O]H- = Fe3[18O]TOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OH- = Fe3[18O]TOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OD- = Fe3[18O]TOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + [18O]D- + OH- = Fe3[18O]TOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + OH- + OH- = Fe3[18O]TODOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + OH- + OD- = Fe3[18O]TODOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + OH- + [18O]H- = Fe3[18O]TODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + OD- + OH- = Fe3[18O]TODODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + [18O]H- + OH- = Fe3[18O]TOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OH- = Fe3[18O]T[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OD- = Fe3[18O]T[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + [18O]H- + OD- + OH- = Fe3[18O]T[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + [18O]D- + OH- + OH- = Fe3[18O]T[18O]DOHOH+5 + 4 OH- # # Added FeSO4+ reactions 16Dec09 # @@ -6210,9 +6214,9 @@ FeHSO4+2 + T[34S]O4- = FeT[34S]O4+2 + HSO4- # Added Fe(SO4)2- reactions 16Dec09 # Revised 17Dec09 # -Fe(SO4)2- + SO4-2 + [34S]O4-2 = FeSO4[34S]O4- + 2SO4-2 -Fe(SO4)2- + [34S]O4-2 + SO4-2 = Fe[34S]O4SO4- + 2SO4-2 -Fe(SO4)2- + [34S]O4-2 + [34S]O4-2 = Fe[34S]O4[34S]O4- + 2SO4-2 +Fe(SO4)2- + SO4-2 + [34S]O4-2 = FeSO4[34S]O4- + 2 SO4-2 +Fe(SO4)2- + [34S]O4-2 + SO4-2 = Fe[34S]O4SO4- + 2 SO4-2 +Fe(SO4)2- + [34S]O4-2 + [34S]O4-2 = Fe[34S]O4[34S]O4- + 2 SO4-2 # # Missing FeHPO4+ reactions # @@ -6231,524 +6235,524 @@ AlOH+2 + [18O]T- = Al[18O]T+2 + OH- # Added Al(OH)2+ reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Al(OH)2+ + OH- + OD- = AlOHOD+ + 2OH- -Al(OH)2+ + OH- + OT- = AlOHOT+ + 2OH- -Al(OH)2+ + OH- + [18O]H- = AlOH[18O]H+ + 2OH- -Al(OH)2+ + OH- + [18O]D- = AlOH[18O]D+ + 2OH- -Al(OH)2+ + OH- + [18O]T- = AlOH[18O]T+ + 2OH- -Al(OH)2+ + OD- + OH- = AlODOH+ + 2OH- -Al(OH)2+ + OD- + OD- = AlODOD+ + 2OH- -Al(OH)2+ + OD- + OT- = AlODOT+ + 2OH- -Al(OH)2+ + OD- + [18O]H- = AlOD[18O]H+ + 2OH- -Al(OH)2+ + OD- + [18O]D- = AlOD[18O]D+ + 2OH- -Al(OH)2+ + OD- + [18O]T- = AlOD[18O]T+ + 2OH- -Al(OH)2+ + OT- + OH- = AlOTOH+ + 2OH- -Al(OH)2+ + OT- + OD- = AlOTOD+ + 2OH- -Al(OH)2+ + OT- + [18O]H- = AlOT[18O]H+ + 2OH- -Al(OH)2+ + OT- + [18O]D- = AlOT[18O]D+ + 2OH- -Al(OH)2+ + [18O]H- + OH- = Al[18O]HOH+ + 2OH- -Al(OH)2+ + [18O]H- + OD- = Al[18O]HOD+ + 2OH- -Al(OH)2+ + [18O]H- + OT- = Al[18O]HOT+ + 2OH- -Al(OH)2+ + [18O]H- + [18O]H- = Al[18O]H[18O]H+ + 2OH- -Al(OH)2+ + [18O]H- + [18O]D- = Al[18O]H[18O]D+ + 2OH- -Al(OH)2+ + [18O]H- + [18O]T- = Al[18O]H[18O]T+ + 2OH- -Al(OH)2+ + [18O]D- + OH- = Al[18O]DOH+ + 2OH- -Al(OH)2+ + [18O]D- + OD- = Al[18O]DOD+ + 2OH- -Al(OH)2+ + [18O]D- + OT- = Al[18O]DOT+ + 2OH- -Al(OH)2+ + [18O]D- + [18O]H- = Al[18O]D[18O]H+ + 2OH- -Al(OH)2+ + [18O]D- + [18O]D- = Al[18O]D[18O]D+ + 2OH- -Al(OH)2+ + [18O]D- + [18O]T- = Al[18O]D[18O]T+ + 2OH- -Al(OH)2+ + [18O]T- + OH- = Al[18O]TOH+ + 2OH- -Al(OH)2+ + [18O]T- + OD- = Al[18O]TOD+ + 2OH- -Al(OH)2+ + [18O]T- + [18O]H- = Al[18O]T[18O]H+ + 2OH- -Al(OH)2+ + [18O]T- + [18O]D- = Al[18O]T[18O]D+ + 2OH- +Al(OH)2+ + OH- + OD- = AlOHOD+ + 2 OH- +Al(OH)2+ + OH- + OT- = AlOHOT+ + 2 OH- +Al(OH)2+ + OH- + [18O]H- = AlOH[18O]H+ + 2 OH- +Al(OH)2+ + OH- + [18O]D- = AlOH[18O]D+ + 2 OH- +Al(OH)2+ + OH- + [18O]T- = AlOH[18O]T+ + 2 OH- +Al(OH)2+ + OD- + OH- = AlODOH+ + 2 OH- +Al(OH)2+ + OD- + OD- = AlODOD+ + 2 OH- +Al(OH)2+ + OD- + OT- = AlODOT+ + 2 OH- +Al(OH)2+ + OD- + [18O]H- = AlOD[18O]H+ + 2 OH- +Al(OH)2+ + OD- + [18O]D- = AlOD[18O]D+ + 2 OH- +Al(OH)2+ + OD- + [18O]T- = AlOD[18O]T+ + 2 OH- +Al(OH)2+ + OT- + OH- = AlOTOH+ + 2 OH- +Al(OH)2+ + OT- + OD- = AlOTOD+ + 2 OH- +Al(OH)2+ + OT- + [18O]H- = AlOT[18O]H+ + 2 OH- +Al(OH)2+ + OT- + [18O]D- = AlOT[18O]D+ + 2 OH- +Al(OH)2+ + [18O]H- + OH- = Al[18O]HOH+ + 2 OH- +Al(OH)2+ + [18O]H- + OD- = Al[18O]HOD+ + 2 OH- +Al(OH)2+ + [18O]H- + OT- = Al[18O]HOT+ + 2 OH- +Al(OH)2+ + [18O]H- + [18O]H- = Al[18O]H[18O]H+ + 2 OH- +Al(OH)2+ + [18O]H- + [18O]D- = Al[18O]H[18O]D+ + 2 OH- +Al(OH)2+ + [18O]H- + [18O]T- = Al[18O]H[18O]T+ + 2 OH- +Al(OH)2+ + [18O]D- + OH- = Al[18O]DOH+ + 2 OH- +Al(OH)2+ + [18O]D- + OD- = Al[18O]DOD+ + 2 OH- +Al(OH)2+ + [18O]D- + OT- = Al[18O]DOT+ + 2 OH- +Al(OH)2+ + [18O]D- + [18O]H- = Al[18O]D[18O]H+ + 2 OH- +Al(OH)2+ + [18O]D- + [18O]D- = Al[18O]D[18O]D+ + 2 OH- +Al(OH)2+ + [18O]D- + [18O]T- = Al[18O]D[18O]T+ + 2 OH- +Al(OH)2+ + [18O]T- + OH- = Al[18O]TOH+ + 2 OH- +Al(OH)2+ + [18O]T- + OD- = Al[18O]TOD+ + 2 OH- +Al(OH)2+ + [18O]T- + [18O]H- = Al[18O]T[18O]H+ + 2 OH- +Al(OH)2+ + [18O]T- + [18O]D- = Al[18O]T[18O]D+ + 2 OH- # # Added Al(OH)3 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Al(OH)3 + OH- + OH- + OD- = AlOHOHOD + 3OH- -Al(OH)3 + OH- + OH- + OT- = AlOHOHOT + 3OH- -Al(OH)3 + OH- + OH- + [18O]H- = AlOHOH[18O]H + 3OH- -Al(OH)3 + OH- + OH- + [18O]D- = AlOHOH[18O]D + 3OH- -Al(OH)3 + OH- + OH- + [18O]T- = AlOHOH[18O]T + 3OH- -Al(OH)3 + OH- + OD- + OH- = AlOHODOH + 3OH- -Al(OH)3 + OH- + OD- + OD- = AlOHODOD + 3OH- -Al(OH)3 + OH- + OD- + OT- = AlOHODOT + 3OH- -Al(OH)3 + OH- + OD- + [18O]H- = AlOHOD[18O]H + 3OH- -Al(OH)3 + OH- + OD- + [18O]D- = AlOHOD[18O]D + 3OH- -Al(OH)3 + OH- + OD- + [18O]T- = AlOHOD[18O]T + 3OH- -Al(OH)3 + OH- + OT- + OH- = AlOHOTOH + 3OH- -Al(OH)3 + OH- + OT- + OD- = AlOHOTOD + 3OH- -Al(OH)3 + OH- + OT- + [18O]H- = AlOHOT[18O]H + 3OH- -Al(OH)3 + OH- + OT- + [18O]D- = AlOHOT[18O]D + 3OH- -Al(OH)3 + OH- + [18O]H- + OH- = AlOH[18O]HOH + 3OH- -Al(OH)3 + OH- + [18O]H- + OD- = AlOH[18O]HOD + 3OH- -Al(OH)3 + OH- + [18O]H- + OT- = AlOH[18O]HOT + 3OH- -Al(OH)3 + OH- + [18O]H- + [18O]H- = AlOH[18O]H[18O]H + 3OH- -Al(OH)3 + OH- + [18O]H- + [18O]D- = AlOH[18O]H[18O]D + 3OH- -Al(OH)3 + OH- + [18O]H- + [18O]T- = AlOH[18O]H[18O]T + 3OH- -Al(OH)3 + OH- + [18O]D- + OH- = AlOH[18O]DOH + 3OH- -Al(OH)3 + OH- + [18O]D- + OD- = AlOH[18O]DOD + 3OH- -Al(OH)3 + OH- + [18O]D- + OT- = AlOH[18O]DOT + 3OH- -Al(OH)3 + OH- + [18O]D- + [18O]H- = AlOH[18O]D[18O]H + 3OH- -Al(OH)3 + OH- + [18O]D- + [18O]D- = AlOH[18O]D[18O]D + 3OH- -Al(OH)3 + OH- + [18O]D- + [18O]T- = AlOH[18O]D[18O]T + 3OH- -Al(OH)3 + OH- + [18O]T- + OH- = AlOH[18O]TOH + 3OH- -Al(OH)3 + OH- + [18O]T- + OD- = AlOH[18O]TOD + 3OH- -Al(OH)3 + OH- + [18O]T- + [18O]H- = AlOH[18O]T[18O]H + 3OH- -Al(OH)3 + OH- + [18O]T- + [18O]D- = AlOH[18O]T[18O]D + 3OH- -Al(OH)3 + OD- + OH- + OH- = AlODOHOH + 3OH- -Al(OH)3 + OD- + OH- + OD- = AlODOHOD + 3OH- -Al(OH)3 + OD- + OH- + OT- = AlODOHOT + 3OH- -Al(OH)3 + OD- + OH- + [18O]H- = AlODOH[18O]H + 3OH- -Al(OH)3 + OD- + OH- + [18O]D- = AlODOH[18O]D + 3OH- -Al(OH)3 + OD- + OH- + [18O]T- = AlODOH[18O]T + 3OH- -Al(OH)3 + OD- + OD- + OH- = AlODODOH + 3OH- -Al(OH)3 + OD- + OD- + OT- = AlODODOT + 3OH- -Al(OH)3 + OD- + OD- + [18O]H- = AlODOD[18O]H + 3OH- -Al(OH)3 + OD- + OD- + [18O]T- = AlODOD[18O]T + 3OH- -Al(OH)3 + OD- + OT- + OH- = AlODOTOH + 3OH- -Al(OH)3 + OD- + OT- + OD- = AlODOTOD + 3OH- -Al(OH)3 + OD- + OT- + [18O]H- = AlODOT[18O]H + 3OH- -Al(OH)3 + OD- + OT- + [18O]D- = AlODOT[18O]D + 3OH- -Al(OH)3 + OD- + [18O]H- + OH- = AlOD[18O]HOH + 3OH- -Al(OH)3 + OD- + [18O]H- + OD- = AlOD[18O]HOD + 3OH- -Al(OH)3 + OD- + [18O]H- + OT- = AlOD[18O]HOT + 3OH- -Al(OH)3 + OD- + [18O]H- + [18O]H- = AlOD[18O]H[18O]H + 3OH- -Al(OH)3 + OD- + [18O]H- + [18O]D- = AlOD[18O]H[18O]D + 3OH- -Al(OH)3 + OD- + [18O]H- + [18O]T- = AlOD[18O]H[18O]T + 3OH- -Al(OH)3 + OD- + [18O]D- + OH- = AlOD[18O]DOH + 3OH- -Al(OH)3 + OD- + [18O]D- + OT- = AlOD[18O]DOT + 3OH- -Al(OH)3 + OD- + [18O]D- + [18O]H- = AlOD[18O]D[18O]H + 3OH- -Al(OH)3 + OD- + [18O]T- + OH- = AlOD[18O]TOH + 3OH- -Al(OH)3 + OD- + [18O]T- + OD- = AlOD[18O]TOD + 3OH- -Al(OH)3 + OD- + [18O]T- + [18O]H- = AlOD[18O]T[18O]H + 3OH- -Al(OH)3 + OT- + OH- + OH- = AlOTOHOH + 3OH- -Al(OH)3 + OT- + OH- + OD- = AlOTOHOD + 3OH- -Al(OH)3 + OT- + OH- + [18O]H- = AlOTOH[18O]H + 3OH- -Al(OH)3 + OT- + OH- + [18O]D- = AlOTOH[18O]D + 3OH- -Al(OH)3 + OT- + OD- + OH- = AlOTODOH + 3OH- -Al(OH)3 + OT- + OD- + OD- = AlOTODOD + 3OH- -Al(OH)3 + OT- + OD- + [18O]H- = AlOTOD[18O]H + 3OH- -Al(OH)3 + OT- + OD- + [18O]D- = AlOTOD[18O]D + 3OH- -Al(OH)3 + OT- + [18O]H- + OH- = AlOT[18O]HOH + 3OH- -Al(OH)3 + OT- + [18O]H- + OD- = AlOT[18O]HOD + 3OH- -Al(OH)3 + OT- + [18O]H- + [18O]H- = AlOT[18O]H[18O]H + 3OH- -Al(OH)3 + OT- + [18O]H- + [18O]D- = AlOT[18O]H[18O]D + 3OH- -Al(OH)3 + OT- + [18O]D- + OH- = AlOT[18O]DOH + 3OH- -Al(OH)3 + OT- + [18O]D- + OD- = AlOT[18O]DOD + 3OH- -Al(OH)3 + OT- + [18O]D- + [18O]H- = AlOT[18O]D[18O]H + 3OH- -Al(OH)3 + [18O]H- + OH- + OH- = Al[18O]HOHOH + 3OH- -Al(OH)3 + [18O]H- + OH- + OD- = Al[18O]HOHOD + 3OH- -Al(OH)3 + [18O]H- + OH- + OT- = Al[18O]HOHOT + 3OH- -Al(OH)3 + [18O]H- + OH- + [18O]H- = Al[18O]HOH[18O]H + 3OH- -Al(OH)3 + [18O]H- + OH- + [18O]D- = Al[18O]HOH[18O]D + 3OH- -Al(OH)3 + [18O]H- + OH- + [18O]T- = Al[18O]HOH[18O]T + 3OH- -Al(OH)3 + [18O]H- + OD- + OH- = Al[18O]HODOH + 3OH- -Al(OH)3 + [18O]H- + OD- + OD- = Al[18O]HODOD + 3OH- -Al(OH)3 + [18O]H- + OD- + OT- = Al[18O]HODOT + 3OH- -Al(OH)3 + [18O]H- + OD- + [18O]H- = Al[18O]HOD[18O]H + 3OH- -Al(OH)3 + [18O]H- + OD- + [18O]D- = Al[18O]HOD[18O]D + 3OH- -Al(OH)3 + [18O]H- + OD- + [18O]T- = Al[18O]HOD[18O]T + 3OH- -Al(OH)3 + [18O]H- + OT- + OH- = Al[18O]HOTOH + 3OH- -Al(OH)3 + [18O]H- + OT- + OD- = Al[18O]HOTOD + 3OH- -Al(OH)3 + [18O]H- + OT- + [18O]H- = Al[18O]HOT[18O]H + 3OH- -Al(OH)3 + [18O]H- + OT- + [18O]D- = Al[18O]HOT[18O]D + 3OH- -Al(OH)3 + [18O]H- + [18O]H- + OH- = Al[18O]H[18O]HOH + 3OH- -Al(OH)3 + [18O]H- + [18O]H- + OD- = Al[18O]H[18O]HOD + 3OH- -Al(OH)3 + [18O]H- + [18O]H- + OT- = Al[18O]H[18O]HOT + 3OH- -Al(OH)3 + [18O]H- + [18O]D- + OH- = Al[18O]H[18O]DOH + 3OH- -Al(OH)3 + [18O]H- + [18O]D- + OD- = Al[18O]H[18O]DOD + 3OH- -Al(OH)3 + [18O]H- + [18O]D- + OT- = Al[18O]H[18O]DOT + 3OH- -Al(OH)3 + [18O]H- + [18O]T- + OH- = Al[18O]H[18O]TOH + 3OH- -Al(OH)3 + [18O]H- + [18O]T- + OD- = Al[18O]H[18O]TOD + 3OH- -Al(OH)3 + [18O]D- + OH- + OH- = Al[18O]DOHOH + 3OH- -Al(OH)3 + [18O]D- + OH- + OD- = Al[18O]DOHOD + 3OH- -Al(OH)3 + [18O]D- + OH- + OT- = Al[18O]DOHOT + 3OH- -Al(OH)3 + [18O]D- + OH- + [18O]H- = Al[18O]DOH[18O]H + 3OH- -Al(OH)3 + [18O]D- + OH- + [18O]D- = Al[18O]DOH[18O]D + 3OH- -Al(OH)3 + [18O]D- + OH- + [18O]T- = Al[18O]DOH[18O]T + 3OH- -Al(OH)3 + [18O]D- + OD- + OH- = Al[18O]DODOH + 3OH- -Al(OH)3 + [18O]D- + OD- + OT- = Al[18O]DODOT + 3OH- -Al(OH)3 + [18O]D- + OD- + [18O]H- = Al[18O]DOD[18O]H + 3OH- -Al(OH)3 + [18O]D- + OT- + OH- = Al[18O]DOTOH + 3OH- -Al(OH)3 + [18O]D- + OT- + OD- = Al[18O]DOTOD + 3OH- -Al(OH)3 + [18O]D- + OT- + [18O]H- = Al[18O]DOT[18O]H + 3OH- -Al(OH)3 + [18O]D- + [18O]H- + OH- = Al[18O]D[18O]HOH + 3OH- -Al(OH)3 + [18O]D- + [18O]H- + OD- = Al[18O]D[18O]HOD + 3OH- -Al(OH)3 + [18O]D- + [18O]H- + OT- = Al[18O]D[18O]HOT + 3OH- -Al(OH)3 + [18O]D- + [18O]D- + OH- = Al[18O]D[18O]DOH + 3OH- -Al(OH)3 + [18O]D- + [18O]T- + OH- = Al[18O]D[18O]TOH + 3OH- -Al(OH)3 + [18O]T- + OH- + OH- = Al[18O]TOHOH + 3OH- -Al(OH)3 + [18O]T- + OH- + OD- = Al[18O]TOHOD + 3OH- -Al(OH)3 + [18O]T- + OH- + [18O]H- = Al[18O]TOH[18O]H + 3OH- -Al(OH)3 + [18O]T- + OH- + [18O]D- = Al[18O]TOH[18O]D + 3OH- -Al(OH)3 + [18O]T- + OD- + OH- = Al[18O]TODOH + 3OH- -Al(OH)3 + [18O]T- + OD- + OD- = Al[18O]TODOD + 3OH- -Al(OH)3 + [18O]T- + OD- + [18O]H- = Al[18O]TOD[18O]H + 3OH- -Al(OH)3 + [18O]T- + [18O]H- + OH- = Al[18O]T[18O]HOH + 3OH- -Al(OH)3 + [18O]T- + [18O]H- + OD- = Al[18O]T[18O]HOD + 3OH- -Al(OH)3 + [18O]T- + [18O]D- + OH- = Al[18O]T[18O]DOH + 3OH- +Al(OH)3 + OH- + OH- + OD- = AlOHOHOD + 3 OH- +Al(OH)3 + OH- + OH- + OT- = AlOHOHOT + 3 OH- +Al(OH)3 + OH- + OH- + [18O]H- = AlOHOH[18O]H + 3 OH- +Al(OH)3 + OH- + OH- + [18O]D- = AlOHOH[18O]D + 3 OH- +Al(OH)3 + OH- + OH- + [18O]T- = AlOHOH[18O]T + 3 OH- +Al(OH)3 + OH- + OD- + OH- = AlOHODOH + 3 OH- +Al(OH)3 + OH- + OD- + OD- = AlOHODOD + 3 OH- +Al(OH)3 + OH- + OD- + OT- = AlOHODOT + 3 OH- +Al(OH)3 + OH- + OD- + [18O]H- = AlOHOD[18O]H + 3 OH- +Al(OH)3 + OH- + OD- + [18O]D- = AlOHOD[18O]D + 3 OH- +Al(OH)3 + OH- + OD- + [18O]T- = AlOHOD[18O]T + 3 OH- +Al(OH)3 + OH- + OT- + OH- = AlOHOTOH + 3 OH- +Al(OH)3 + OH- + OT- + OD- = AlOHOTOD + 3 OH- +Al(OH)3 + OH- + OT- + [18O]H- = AlOHOT[18O]H + 3 OH- +Al(OH)3 + OH- + OT- + [18O]D- = AlOHOT[18O]D + 3 OH- +Al(OH)3 + OH- + [18O]H- + OH- = AlOH[18O]HOH + 3 OH- +Al(OH)3 + OH- + [18O]H- + OD- = AlOH[18O]HOD + 3 OH- +Al(OH)3 + OH- + [18O]H- + OT- = AlOH[18O]HOT + 3 OH- +Al(OH)3 + OH- + [18O]H- + [18O]H- = AlOH[18O]H[18O]H + 3 OH- +Al(OH)3 + OH- + [18O]H- + [18O]D- = AlOH[18O]H[18O]D + 3 OH- +Al(OH)3 + OH- + [18O]H- + [18O]T- = AlOH[18O]H[18O]T + 3 OH- +Al(OH)3 + OH- + [18O]D- + OH- = AlOH[18O]DOH + 3 OH- +Al(OH)3 + OH- + [18O]D- + OD- = AlOH[18O]DOD + 3 OH- +Al(OH)3 + OH- + [18O]D- + OT- = AlOH[18O]DOT + 3 OH- +Al(OH)3 + OH- + [18O]D- + [18O]H- = AlOH[18O]D[18O]H + 3 OH- +Al(OH)3 + OH- + [18O]D- + [18O]D- = AlOH[18O]D[18O]D + 3 OH- +Al(OH)3 + OH- + [18O]D- + [18O]T- = AlOH[18O]D[18O]T + 3 OH- +Al(OH)3 + OH- + [18O]T- + OH- = AlOH[18O]TOH + 3 OH- +Al(OH)3 + OH- + [18O]T- + OD- = AlOH[18O]TOD + 3 OH- +Al(OH)3 + OH- + [18O]T- + [18O]H- = AlOH[18O]T[18O]H + 3 OH- +Al(OH)3 + OH- + [18O]T- + [18O]D- = AlOH[18O]T[18O]D + 3 OH- +Al(OH)3 + OD- + OH- + OH- = AlODOHOH + 3 OH- +Al(OH)3 + OD- + OH- + OD- = AlODOHOD + 3 OH- +Al(OH)3 + OD- + OH- + OT- = AlODOHOT + 3 OH- +Al(OH)3 + OD- + OH- + [18O]H- = AlODOH[18O]H + 3 OH- +Al(OH)3 + OD- + OH- + [18O]D- = AlODOH[18O]D + 3 OH- +Al(OH)3 + OD- + OH- + [18O]T- = AlODOH[18O]T + 3 OH- +Al(OH)3 + OD- + OD- + OH- = AlODODOH + 3 OH- +Al(OH)3 + OD- + OD- + OT- = AlODODOT + 3 OH- +Al(OH)3 + OD- + OD- + [18O]H- = AlODOD[18O]H + 3 OH- +Al(OH)3 + OD- + OD- + [18O]T- = AlODOD[18O]T + 3 OH- +Al(OH)3 + OD- + OT- + OH- = AlODOTOH + 3 OH- +Al(OH)3 + OD- + OT- + OD- = AlODOTOD + 3 OH- +Al(OH)3 + OD- + OT- + [18O]H- = AlODOT[18O]H + 3 OH- +Al(OH)3 + OD- + OT- + [18O]D- = AlODOT[18O]D + 3 OH- +Al(OH)3 + OD- + [18O]H- + OH- = AlOD[18O]HOH + 3 OH- +Al(OH)3 + OD- + [18O]H- + OD- = AlOD[18O]HOD + 3 OH- +Al(OH)3 + OD- + [18O]H- + OT- = AlOD[18O]HOT + 3 OH- +Al(OH)3 + OD- + [18O]H- + [18O]H- = AlOD[18O]H[18O]H + 3 OH- +Al(OH)3 + OD- + [18O]H- + [18O]D- = AlOD[18O]H[18O]D + 3 OH- +Al(OH)3 + OD- + [18O]H- + [18O]T- = AlOD[18O]H[18O]T + 3 OH- +Al(OH)3 + OD- + [18O]D- + OH- = AlOD[18O]DOH + 3 OH- +Al(OH)3 + OD- + [18O]D- + OT- = AlOD[18O]DOT + 3 OH- +Al(OH)3 + OD- + [18O]D- + [18O]H- = AlOD[18O]D[18O]H + 3 OH- +Al(OH)3 + OD- + [18O]T- + OH- = AlOD[18O]TOH + 3 OH- +Al(OH)3 + OD- + [18O]T- + OD- = AlOD[18O]TOD + 3 OH- +Al(OH)3 + OD- + [18O]T- + [18O]H- = AlOD[18O]T[18O]H + 3 OH- +Al(OH)3 + OT- + OH- + OH- = AlOTOHOH + 3 OH- +Al(OH)3 + OT- + OH- + OD- = AlOTOHOD + 3 OH- +Al(OH)3 + OT- + OH- + [18O]H- = AlOTOH[18O]H + 3 OH- +Al(OH)3 + OT- + OH- + [18O]D- = AlOTOH[18O]D + 3 OH- +Al(OH)3 + OT- + OD- + OH- = AlOTODOH + 3 OH- +Al(OH)3 + OT- + OD- + OD- = AlOTODOD + 3 OH- +Al(OH)3 + OT- + OD- + [18O]H- = AlOTOD[18O]H + 3 OH- +Al(OH)3 + OT- + OD- + [18O]D- = AlOTOD[18O]D + 3 OH- +Al(OH)3 + OT- + [18O]H- + OH- = AlOT[18O]HOH + 3 OH- +Al(OH)3 + OT- + [18O]H- + OD- = AlOT[18O]HOD + 3 OH- +Al(OH)3 + OT- + [18O]H- + [18O]H- = AlOT[18O]H[18O]H + 3 OH- +Al(OH)3 + OT- + [18O]H- + [18O]D- = AlOT[18O]H[18O]D + 3 OH- +Al(OH)3 + OT- + [18O]D- + OH- = AlOT[18O]DOH + 3 OH- +Al(OH)3 + OT- + [18O]D- + OD- = AlOT[18O]DOD + 3 OH- +Al(OH)3 + OT- + [18O]D- + [18O]H- = AlOT[18O]D[18O]H + 3 OH- +Al(OH)3 + [18O]H- + OH- + OH- = Al[18O]HOHOH + 3 OH- +Al(OH)3 + [18O]H- + OH- + OD- = Al[18O]HOHOD + 3 OH- +Al(OH)3 + [18O]H- + OH- + OT- = Al[18O]HOHOT + 3 OH- +Al(OH)3 + [18O]H- + OH- + [18O]H- = Al[18O]HOH[18O]H + 3 OH- +Al(OH)3 + [18O]H- + OH- + [18O]D- = Al[18O]HOH[18O]D + 3 OH- +Al(OH)3 + [18O]H- + OH- + [18O]T- = Al[18O]HOH[18O]T + 3 OH- +Al(OH)3 + [18O]H- + OD- + OH- = Al[18O]HODOH + 3 OH- +Al(OH)3 + [18O]H- + OD- + OD- = Al[18O]HODOD + 3 OH- +Al(OH)3 + [18O]H- + OD- + OT- = Al[18O]HODOT + 3 OH- +Al(OH)3 + [18O]H- + OD- + [18O]H- = Al[18O]HOD[18O]H + 3 OH- +Al(OH)3 + [18O]H- + OD- + [18O]D- = Al[18O]HOD[18O]D + 3 OH- +Al(OH)3 + [18O]H- + OD- + [18O]T- = Al[18O]HOD[18O]T + 3 OH- +Al(OH)3 + [18O]H- + OT- + OH- = Al[18O]HOTOH + 3 OH- +Al(OH)3 + [18O]H- + OT- + OD- = Al[18O]HOTOD + 3 OH- +Al(OH)3 + [18O]H- + OT- + [18O]H- = Al[18O]HOT[18O]H + 3 OH- +Al(OH)3 + [18O]H- + OT- + [18O]D- = Al[18O]HOT[18O]D + 3 OH- +Al(OH)3 + [18O]H- + [18O]H- + OH- = Al[18O]H[18O]HOH + 3 OH- +Al(OH)3 + [18O]H- + [18O]H- + OD- = Al[18O]H[18O]HOD + 3 OH- +Al(OH)3 + [18O]H- + [18O]H- + OT- = Al[18O]H[18O]HOT + 3 OH- +Al(OH)3 + [18O]H- + [18O]D- + OH- = Al[18O]H[18O]DOH + 3 OH- +Al(OH)3 + [18O]H- + [18O]D- + OD- = Al[18O]H[18O]DOD + 3 OH- +Al(OH)3 + [18O]H- + [18O]D- + OT- = Al[18O]H[18O]DOT + 3 OH- +Al(OH)3 + [18O]H- + [18O]T- + OH- = Al[18O]H[18O]TOH + 3 OH- +Al(OH)3 + [18O]H- + [18O]T- + OD- = Al[18O]H[18O]TOD + 3 OH- +Al(OH)3 + [18O]D- + OH- + OH- = Al[18O]DOHOH + 3 OH- +Al(OH)3 + [18O]D- + OH- + OD- = Al[18O]DOHOD + 3 OH- +Al(OH)3 + [18O]D- + OH- + OT- = Al[18O]DOHOT + 3 OH- +Al(OH)3 + [18O]D- + OH- + [18O]H- = Al[18O]DOH[18O]H + 3 OH- +Al(OH)3 + [18O]D- + OH- + [18O]D- = Al[18O]DOH[18O]D + 3 OH- +Al(OH)3 + [18O]D- + OH- + [18O]T- = Al[18O]DOH[18O]T + 3 OH- +Al(OH)3 + [18O]D- + OD- + OH- = Al[18O]DODOH + 3 OH- +Al(OH)3 + [18O]D- + OD- + OT- = Al[18O]DODOT + 3 OH- +Al(OH)3 + [18O]D- + OD- + [18O]H- = Al[18O]DOD[18O]H + 3 OH- +Al(OH)3 + [18O]D- + OT- + OH- = Al[18O]DOTOH + 3 OH- +Al(OH)3 + [18O]D- + OT- + OD- = Al[18O]DOTOD + 3 OH- +Al(OH)3 + [18O]D- + OT- + [18O]H- = Al[18O]DOT[18O]H + 3 OH- +Al(OH)3 + [18O]D- + [18O]H- + OH- = Al[18O]D[18O]HOH + 3 OH- +Al(OH)3 + [18O]D- + [18O]H- + OD- = Al[18O]D[18O]HOD + 3 OH- +Al(OH)3 + [18O]D- + [18O]H- + OT- = Al[18O]D[18O]HOT + 3 OH- +Al(OH)3 + [18O]D- + [18O]D- + OH- = Al[18O]D[18O]DOH + 3 OH- +Al(OH)3 + [18O]D- + [18O]T- + OH- = Al[18O]D[18O]TOH + 3 OH- +Al(OH)3 + [18O]T- + OH- + OH- = Al[18O]TOHOH + 3 OH- +Al(OH)3 + [18O]T- + OH- + OD- = Al[18O]TOHOD + 3 OH- +Al(OH)3 + [18O]T- + OH- + [18O]H- = Al[18O]TOH[18O]H + 3 OH- +Al(OH)3 + [18O]T- + OH- + [18O]D- = Al[18O]TOH[18O]D + 3 OH- +Al(OH)3 + [18O]T- + OD- + OH- = Al[18O]TODOH + 3 OH- +Al(OH)3 + [18O]T- + OD- + OD- = Al[18O]TODOD + 3 OH- +Al(OH)3 + [18O]T- + OD- + [18O]H- = Al[18O]TOD[18O]H + 3 OH- +Al(OH)3 + [18O]T- + [18O]H- + OH- = Al[18O]T[18O]HOH + 3 OH- +Al(OH)3 + [18O]T- + [18O]H- + OD- = Al[18O]T[18O]HOD + 3 OH- +Al(OH)3 + [18O]T- + [18O]D- + OH- = Al[18O]T[18O]DOH + 3 OH- # # Added Al(OH)4- reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Al(OH)4- + OH- + OH- + OH- + OD- = AlOHOHOHOD- + 4OH- -Al(OH)4- + OH- + OH- + OH- + OT- = AlOHOHOHOT- + 4OH- -Al(OH)4- + OH- + OH- + OH- + [18O]H- = AlOHOHOH[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + OH- + [18O]D- = AlOHOHOH[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + OH- + [18O]T- = AlOHOHOH[18O]T- + 4OH- -Al(OH)4- + OH- + OH- + OD- + OH- = AlOHOHODOH- + 4OH- -Al(OH)4- + OH- + OH- + OD- + OD- = AlOHOHODOD- + 4OH- -Al(OH)4- + OH- + OH- + OD- + OT- = AlOHOHODOT- + 4OH- -Al(OH)4- + OH- + OH- + OD- + [18O]H- = AlOHOHOD[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + OD- + [18O]D- = AlOHOHOD[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + OD- + [18O]T- = AlOHOHOD[18O]T- + 4OH- -Al(OH)4- + OH- + OH- + OT- + OH- = AlOHOHOTOH- + 4OH- -Al(OH)4- + OH- + OH- + OT- + OD- = AlOHOHOTOD- + 4OH- -Al(OH)4- + OH- + OH- + OT- + [18O]H- = AlOHOHOT[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + OT- + [18O]D- = AlOHOHOT[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + OH- = AlOHOH[18O]HOH- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + OD- = AlOHOH[18O]HOD- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + OT- = AlOHOH[18O]HOT- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + [18O]H- = AlOHOH[18O]H[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + [18O]D- = AlOHOH[18O]H[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + [18O]T- = AlOHOH[18O]H[18O]T- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + OH- = AlOHOH[18O]DOH- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + OD- = AlOHOH[18O]DOD- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + OT- = AlOHOH[18O]DOT- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + [18O]H- = AlOHOH[18O]D[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + [18O]D- = AlOHOH[18O]D[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + [18O]T- = AlOHOH[18O]D[18O]T- + 4OH- -Al(OH)4- + OH- + OH- + [18O]T- + OH- = AlOHOH[18O]TOH- + 4OH- -Al(OH)4- + OH- + OH- + [18O]T- + OD- = AlOHOH[18O]TOD- + 4OH- -Al(OH)4- + OH- + OH- + [18O]T- + [18O]H- = AlOHOH[18O]T[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + [18O]T- + [18O]D- = AlOHOH[18O]T[18O]D- + 4OH- -Al(OH)4- + OH- + OD- + OH- + OH- = AlOHODOHOH- + 4OH- -Al(OH)4- + OH- + OD- + OH- + OD- = AlOHODOHOD- + 4OH- -Al(OH)4- + OH- + OD- + OH- + OT- = AlOHODOHOT- + 4OH- -Al(OH)4- + OH- + OD- + OH- + [18O]H- = AlOHODOH[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + OH- + [18O]D- = AlOHODOH[18O]D- + 4OH- -Al(OH)4- + OH- + OD- + OH- + [18O]T- = AlOHODOH[18O]T- + 4OH- -Al(OH)4- + OH- + OD- + OD- + OH- = AlOHODODOH- + 4OH- -Al(OH)4- + OH- + OD- + OD- + OT- = AlOHODODOT- + 4OH- -Al(OH)4- + OH- + OD- + OD- + [18O]H- = AlOHODOD[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + OD- + [18O]T- = AlOHODOD[18O]T- + 4OH- -Al(OH)4- + OH- + OD- + OT- + OH- = AlOHODOTOH- + 4OH- -Al(OH)4- + OH- + OD- + OT- + OD- = AlOHODOTOD- + 4OH- -Al(OH)4- + OH- + OD- + OT- + [18O]H- = AlOHODOT[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + OT- + [18O]D- = AlOHODOT[18O]D- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + OH- = AlOHOD[18O]HOH- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + OD- = AlOHOD[18O]HOD- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + OT- = AlOHOD[18O]HOT- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + [18O]H- = AlOHOD[18O]H[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + [18O]D- = AlOHOD[18O]H[18O]D- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + [18O]T- = AlOHOD[18O]H[18O]T- + 4OH- -Al(OH)4- + OH- + OD- + [18O]D- + OH- = AlOHOD[18O]DOH- + 4OH- -Al(OH)4- + OH- + OD- + [18O]D- + OT- = AlOHOD[18O]DOT- + 4OH- -Al(OH)4- + OH- + OD- + [18O]D- + [18O]H- = AlOHOD[18O]D[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + [18O]T- + OH- = AlOHOD[18O]TOH- + 4OH- -Al(OH)4- + OH- + OD- + [18O]T- + OD- = AlOHOD[18O]TOD- + 4OH- -Al(OH)4- + OH- + OD- + [18O]T- + [18O]H- = AlOHOD[18O]T[18O]H- + 4OH- -Al(OH)4- + OH- + OT- + OH- + OH- = AlOHOTOHOH- + 4OH- -Al(OH)4- + OH- + OT- + OH- + OD- = AlOHOTOHOD- + 4OH- -Al(OH)4- + OH- + OT- + OH- + [18O]H- = AlOHOTOH[18O]H- + 4OH- -Al(OH)4- + OH- + OT- + OH- + [18O]D- = AlOHOTOH[18O]D- + 4OH- -Al(OH)4- + OH- + OT- + OD- + OH- = AlOHOTODOH- + 4OH- -Al(OH)4- + OH- + OT- + OD- + OD- = AlOHOTODOD- + 4OH- -Al(OH)4- + OH- + OT- + OD- + [18O]H- = AlOHOTOD[18O]H- + 4OH- -Al(OH)4- + OH- + OT- + OD- + [18O]D- = AlOHOTOD[18O]D- + 4OH- -Al(OH)4- + OH- + OT- + [18O]H- + OH- = AlOHOT[18O]HOH- + 4OH- -Al(OH)4- + OH- + OT- + [18O]H- + OD- = AlOHOT[18O]HOD- + 4OH- -Al(OH)4- + OH- + OT- + [18O]H- + [18O]H- = AlOHOT[18O]H[18O]H- + 4OH- -Al(OH)4- + OH- + OT- + [18O]H- + [18O]D- = AlOHOT[18O]H[18O]D- + 4OH- -Al(OH)4- + OH- + OT- + [18O]D- + OH- = AlOHOT[18O]DOH- + 4OH- -Al(OH)4- + OH- + OT- + [18O]D- + OD- = AlOHOT[18O]DOD- + 4OH- -Al(OH)4- + OH- + OT- + [18O]D- + [18O]H- = AlOHOT[18O]D[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + OH- = AlOH[18O]HOHOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + OD- = AlOH[18O]HOHOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + OT- = AlOH[18O]HOHOT- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + [18O]H- = AlOH[18O]HOH[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + [18O]D- = AlOH[18O]HOH[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + [18O]T- = AlOH[18O]HOH[18O]T- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + OH- = AlOH[18O]HODOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + OD- = AlOH[18O]HODOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + OT- = AlOH[18O]HODOT- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + [18O]H- = AlOH[18O]HOD[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + [18O]D- = AlOH[18O]HOD[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + [18O]T- = AlOH[18O]HOD[18O]T- + 4OH- -Al(OH)4- + OH- + [18O]H- + OT- + OH- = AlOH[18O]HOTOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + OT- + OD- = AlOH[18O]HOTOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + OT- + [18O]H- = AlOH[18O]HOT[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]H- + OT- + [18O]D- = AlOH[18O]HOT[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]H- + OH- = AlOH[18O]H[18O]HOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]H- + OD- = AlOH[18O]H[18O]HOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]H- + OT- = AlOH[18O]H[18O]HOT- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]D- + OH- = AlOH[18O]H[18O]DOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]D- + OD- = AlOH[18O]H[18O]DOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]D- + OT- = AlOH[18O]H[18O]DOT- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]T- + OH- = AlOH[18O]H[18O]TOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]T- + OD- = AlOH[18O]H[18O]TOD- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + OH- = AlOH[18O]DOHOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + OD- = AlOH[18O]DOHOD- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + OT- = AlOH[18O]DOHOT- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + [18O]H- = AlOH[18O]DOH[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + [18O]D- = AlOH[18O]DOH[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + [18O]T- = AlOH[18O]DOH[18O]T- + 4OH- -Al(OH)4- + OH- + [18O]D- + OD- + OH- = AlOH[18O]DODOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + OD- + OT- = AlOH[18O]DODOT- + 4OH- -Al(OH)4- + OH- + [18O]D- + OD- + [18O]H- = AlOH[18O]DOD[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]D- + OT- + OH- = AlOH[18O]DOTOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + OT- + OD- = AlOH[18O]DOTOD- + 4OH- -Al(OH)4- + OH- + [18O]D- + OT- + [18O]H- = AlOH[18O]DOT[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]H- + OH- = AlOH[18O]D[18O]HOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]H- + OD- = AlOH[18O]D[18O]HOD- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]H- + OT- = AlOH[18O]D[18O]HOT- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]D- + OH- = AlOH[18O]D[18O]DOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]T- + OH- = AlOH[18O]D[18O]TOH- + 4OH- -Al(OH)4- + OH- + [18O]T- + OH- + OH- = AlOH[18O]TOHOH- + 4OH- -Al(OH)4- + OH- + [18O]T- + OH- + OD- = AlOH[18O]TOHOD- + 4OH- -Al(OH)4- + OH- + [18O]T- + OH- + [18O]H- = AlOH[18O]TOH[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]T- + OH- + [18O]D- = AlOH[18O]TOH[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]T- + OD- + OH- = AlOH[18O]TODOH- + 4OH- -Al(OH)4- + OH- + [18O]T- + OD- + OD- = AlOH[18O]TODOD- + 4OH- -Al(OH)4- + OH- + [18O]T- + OD- + [18O]H- = AlOH[18O]TOD[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]T- + [18O]H- + OH- = AlOH[18O]T[18O]HOH- + 4OH- -Al(OH)4- + OH- + [18O]T- + [18O]H- + OD- = AlOH[18O]T[18O]HOD- + 4OH- -Al(OH)4- + OH- + [18O]T- + [18O]D- + OH- = AlOH[18O]T[18O]DOH- + 4OH- -Al(OH)4- + OD- + OH- + OH- + OH- = AlODOHOHOH- + 4OH- -Al(OH)4- + OD- + OH- + OH- + OD- = AlODOHOHOD- + 4OH- -Al(OH)4- + OD- + OH- + OH- + OT- = AlODOHOHOT- + 4OH- -Al(OH)4- + OD- + OH- + OH- + [18O]H- = AlODOHOH[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + OH- + [18O]D- = AlODOHOH[18O]D- + 4OH- -Al(OH)4- + OD- + OH- + OH- + [18O]T- = AlODOHOH[18O]T- + 4OH- -Al(OH)4- + OD- + OH- + OD- + OH- = AlODOHODOH- + 4OH- -Al(OH)4- + OD- + OH- + OD- + OT- = AlODOHODOT- + 4OH- -Al(OH)4- + OD- + OH- + OD- + [18O]H- = AlODOHOD[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + OD- + [18O]T- = AlODOHOD[18O]T- + 4OH- -Al(OH)4- + OD- + OH- + OT- + OH- = AlODOHOTOH- + 4OH- -Al(OH)4- + OD- + OH- + OT- + OD- = AlODOHOTOD- + 4OH- -Al(OH)4- + OD- + OH- + OT- + [18O]H- = AlODOHOT[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + OT- + [18O]D- = AlODOHOT[18O]D- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + OH- = AlODOH[18O]HOH- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + OD- = AlODOH[18O]HOD- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + OT- = AlODOH[18O]HOT- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + [18O]H- = AlODOH[18O]H[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + [18O]D- = AlODOH[18O]H[18O]D- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + [18O]T- = AlODOH[18O]H[18O]T- + 4OH- -Al(OH)4- + OD- + OH- + [18O]D- + OH- = AlODOH[18O]DOH- + 4OH- -Al(OH)4- + OD- + OH- + [18O]D- + OT- = AlODOH[18O]DOT- + 4OH- -Al(OH)4- + OD- + OH- + [18O]D- + [18O]H- = AlODOH[18O]D[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + [18O]T- + OH- = AlODOH[18O]TOH- + 4OH- -Al(OH)4- + OD- + OH- + [18O]T- + OD- = AlODOH[18O]TOD- + 4OH- -Al(OH)4- + OD- + OH- + [18O]T- + [18O]H- = AlODOH[18O]T[18O]H- + 4OH- -Al(OH)4- + OD- + OD- + OH- + OH- = AlODODOHOH- + 4OH- -Al(OH)4- + OD- + OD- + OH- + OT- = AlODODOHOT- + 4OH- -Al(OH)4- + OD- + OD- + OH- + [18O]H- = AlODODOH[18O]H- + 4OH- -Al(OH)4- + OD- + OD- + OH- + [18O]T- = AlODODOH[18O]T- + 4OH- -Al(OH)4- + OD- + OD- + OT- + OH- = AlODODOTOH- + 4OH- -Al(OH)4- + OD- + OD- + OT- + [18O]H- = AlODODOT[18O]H- + 4OH- -Al(OH)4- + OD- + OD- + [18O]H- + OH- = AlODOD[18O]HOH- + 4OH- -Al(OH)4- + OD- + OD- + [18O]H- + OT- = AlODOD[18O]HOT- + 4OH- -Al(OH)4- + OD- + OD- + [18O]H- + [18O]H- = AlODOD[18O]H[18O]H- + 4OH- -Al(OH)4- + OD- + OD- + [18O]T- + OH- = AlODOD[18O]TOH- + 4OH- -Al(OH)4- + OD- + OT- + OH- + OH- = AlODOTOHOH- + 4OH- -Al(OH)4- + OD- + OT- + OH- + OD- = AlODOTOHOD- + 4OH- -Al(OH)4- + OD- + OT- + OH- + [18O]H- = AlODOTOH[18O]H- + 4OH- -Al(OH)4- + OD- + OT- + OH- + [18O]D- = AlODOTOH[18O]D- + 4OH- -Al(OH)4- + OD- + OT- + OD- + OH- = AlODOTODOH- + 4OH- -Al(OH)4- + OD- + OT- + OD- + [18O]H- = AlODOTOD[18O]H- + 4OH- -Al(OH)4- + OD- + OT- + [18O]H- + OH- = AlODOT[18O]HOH- + 4OH- -Al(OH)4- + OD- + OT- + [18O]H- + OD- = AlODOT[18O]HOD- + 4OH- -Al(OH)4- + OD- + OT- + [18O]H- + [18O]H- = AlODOT[18O]H[18O]H- + 4OH- -Al(OH)4- + OD- + OT- + [18O]D- + OH- = AlODOT[18O]DOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + OH- = AlOD[18O]HOHOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + OD- = AlOD[18O]HOHOD- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + OT- = AlOD[18O]HOHOT- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + [18O]H- = AlOD[18O]HOH[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + [18O]D- = AlOD[18O]HOH[18O]D- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + [18O]T- = AlOD[18O]HOH[18O]T- + 4OH- -Al(OH)4- + OD- + [18O]H- + OD- + OH- = AlOD[18O]HODOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + OD- + OT- = AlOD[18O]HODOT- + 4OH- -Al(OH)4- + OD- + [18O]H- + OD- + [18O]H- = AlOD[18O]HOD[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]H- + OT- + OH- = AlOD[18O]HOTOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + OT- + OD- = AlOD[18O]HOTOD- + 4OH- -Al(OH)4- + OD- + [18O]H- + OT- + [18O]H- = AlOD[18O]HOT[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]H- + OH- = AlOD[18O]H[18O]HOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]H- + OD- = AlOD[18O]H[18O]HOD- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]H- + OT- = AlOD[18O]H[18O]HOT- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]D- + OH- = AlOD[18O]H[18O]DOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]T- + OH- = AlOD[18O]H[18O]TOH- + 4OH- -Al(OH)4- + OD- + [18O]D- + OH- + OH- = AlOD[18O]DOHOH- + 4OH- -Al(OH)4- + OD- + [18O]D- + OH- + OT- = AlOD[18O]DOHOT- + 4OH- -Al(OH)4- + OD- + [18O]D- + OH- + [18O]H- = AlOD[18O]DOH[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]D- + OT- + OH- = AlOD[18O]DOTOH- + 4OH- -Al(OH)4- + OD- + [18O]D- + [18O]H- + OH- = AlOD[18O]D[18O]HOH- + 4OH- -Al(OH)4- + OD- + [18O]T- + OH- + OH- = AlOD[18O]TOHOH- + 4OH- -Al(OH)4- + OD- + [18O]T- + OH- + OD- = AlOD[18O]TOHOD- + 4OH- -Al(OH)4- + OD- + [18O]T- + OH- + [18O]H- = AlOD[18O]TOH[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]T- + OD- + OH- = AlOD[18O]TODOH- + 4OH- -Al(OH)4- + OD- + [18O]T- + [18O]H- + OH- = AlOD[18O]T[18O]HOH- + 4OH- -Al(OH)4- + OT- + OH- + OH- + OH- = AlOTOHOHOH- + 4OH- -Al(OH)4- + OT- + OH- + OH- + OD- = AlOTOHOHOD- + 4OH- -Al(OH)4- + OT- + OH- + OH- + [18O]H- = AlOTOHOH[18O]H- + 4OH- -Al(OH)4- + OT- + OH- + OH- + [18O]D- = AlOTOHOH[18O]D- + 4OH- -Al(OH)4- + OT- + OH- + OD- + OH- = AlOTOHODOH- + 4OH- -Al(OH)4- + OT- + OH- + OD- + OD- = AlOTOHODOD- + 4OH- -Al(OH)4- + OT- + OH- + OD- + [18O]H- = AlOTOHOD[18O]H- + 4OH- -Al(OH)4- + OT- + OH- + OD- + [18O]D- = AlOTOHOD[18O]D- + 4OH- -Al(OH)4- + OT- + OH- + [18O]H- + OH- = AlOTOH[18O]HOH- + 4OH- -Al(OH)4- + OT- + OH- + [18O]H- + OD- = AlOTOH[18O]HOD- + 4OH- -Al(OH)4- + OT- + OH- + [18O]H- + [18O]H- = AlOTOH[18O]H[18O]H- + 4OH- -Al(OH)4- + OT- + OH- + [18O]H- + [18O]D- = AlOTOH[18O]H[18O]D- + 4OH- -Al(OH)4- + OT- + OH- + [18O]D- + OH- = AlOTOH[18O]DOH- + 4OH- -Al(OH)4- + OT- + OH- + [18O]D- + OD- = AlOTOH[18O]DOD- + 4OH- -Al(OH)4- + OT- + OH- + [18O]D- + [18O]H- = AlOTOH[18O]D[18O]H- + 4OH- -Al(OH)4- + OT- + OD- + OH- + OH- = AlOTODOHOH- + 4OH- -Al(OH)4- + OT- + OD- + OH- + OD- = AlOTODOHOD- + 4OH- -Al(OH)4- + OT- + OD- + OH- + [18O]H- = AlOTODOH[18O]H- + 4OH- -Al(OH)4- + OT- + OD- + OH- + [18O]D- = AlOTODOH[18O]D- + 4OH- -Al(OH)4- + OT- + OD- + OD- + OH- = AlOTODODOH- + 4OH- -Al(OH)4- + OT- + OD- + OD- + [18O]H- = AlOTODOD[18O]H- + 4OH- -Al(OH)4- + OT- + OD- + [18O]H- + OH- = AlOTOD[18O]HOH- + 4OH- -Al(OH)4- + OT- + OD- + [18O]H- + OD- = AlOTOD[18O]HOD- + 4OH- -Al(OH)4- + OT- + OD- + [18O]H- + [18O]H- = AlOTOD[18O]H[18O]H- + 4OH- -Al(OH)4- + OT- + OD- + [18O]D- + OH- = AlOTOD[18O]DOH- + 4OH- -Al(OH)4- + OT- + [18O]H- + OH- + OH- = AlOT[18O]HOHOH- + 4OH- -Al(OH)4- + OT- + [18O]H- + OH- + OD- = AlOT[18O]HOHOD- + 4OH- -Al(OH)4- + OT- + [18O]H- + OH- + [18O]H- = AlOT[18O]HOH[18O]H- + 4OH- -Al(OH)4- + OT- + [18O]H- + OH- + [18O]D- = AlOT[18O]HOH[18O]D- + 4OH- -Al(OH)4- + OT- + [18O]H- + OD- + OH- = AlOT[18O]HODOH- + 4OH- -Al(OH)4- + OT- + [18O]H- + OD- + OD- = AlOT[18O]HODOD- + 4OH- -Al(OH)4- + OT- + [18O]H- + OD- + [18O]H- = AlOT[18O]HOD[18O]H- + 4OH- -Al(OH)4- + OT- + [18O]H- + [18O]H- + OH- = AlOT[18O]H[18O]HOH- + 4OH- -Al(OH)4- + OT- + [18O]H- + [18O]H- + OD- = AlOT[18O]H[18O]HOD- + 4OH- -Al(OH)4- + OT- + [18O]H- + [18O]D- + OH- = AlOT[18O]H[18O]DOH- + 4OH- -Al(OH)4- + OT- + [18O]D- + OH- + OH- = AlOT[18O]DOHOH- + 4OH- -Al(OH)4- + OT- + [18O]D- + OH- + OD- = AlOT[18O]DOHOD- + 4OH- -Al(OH)4- + OT- + [18O]D- + OH- + [18O]H- = AlOT[18O]DOH[18O]H- + 4OH- -Al(OH)4- + OT- + [18O]D- + OD- + OH- = AlOT[18O]DODOH- + 4OH- -Al(OH)4- + OT- + [18O]D- + [18O]H- + OH- = AlOT[18O]D[18O]HOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + OH- = Al[18O]HOHOHOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + OD- = Al[18O]HOHOHOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + OT- = Al[18O]HOHOHOT- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Al[18O]HOHOH[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Al[18O]HOHOH[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Al[18O]HOHOH[18O]T- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + OH- = Al[18O]HOHODOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + OD- = Al[18O]HOHODOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + OT- = Al[18O]HOHODOT- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Al[18O]HOHOD[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Al[18O]HOHOD[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Al[18O]HOHOD[18O]T- + 4OH- -Al(OH)4- + [18O]H- + OH- + OT- + OH- = Al[18O]HOHOTOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + OT- + OD- = Al[18O]HOHOTOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Al[18O]HOHOT[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Al[18O]HOHOT[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Al[18O]HOH[18O]HOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Al[18O]HOH[18O]HOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Al[18O]HOH[18O]HOT- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Al[18O]HOH[18O]DOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Al[18O]HOH[18O]DOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Al[18O]HOH[18O]DOT- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Al[18O]HOH[18O]TOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Al[18O]HOH[18O]TOD- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + OH- = Al[18O]HODOHOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + OD- = Al[18O]HODOHOD- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + OT- = Al[18O]HODOHOT- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Al[18O]HODOH[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Al[18O]HODOH[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Al[18O]HODOH[18O]T- + 4OH- -Al(OH)4- + [18O]H- + OD- + OD- + OH- = Al[18O]HODODOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + OD- + OT- = Al[18O]HODODOT- + 4OH- -Al(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Al[18O]HODOD[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OD- + OT- + OH- = Al[18O]HODOTOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + OT- + OD- = Al[18O]HODOTOD- + 4OH- -Al(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Al[18O]HODOT[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Al[18O]HOD[18O]HOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Al[18O]HOD[18O]HOD- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Al[18O]HOD[18O]HOT- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Al[18O]HOD[18O]DOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Al[18O]HOD[18O]TOH- + 4OH- -Al(OH)4- + [18O]H- + OT- + OH- + OH- = Al[18O]HOTOHOH- + 4OH- -Al(OH)4- + [18O]H- + OT- + OH- + OD- = Al[18O]HOTOHOD- + 4OH- -Al(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Al[18O]HOTOH[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Al[18O]HOTOH[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OT- + OD- + OH- = Al[18O]HOTODOH- + 4OH- -Al(OH)4- + [18O]H- + OT- + OD- + OD- = Al[18O]HOTODOD- + 4OH- -Al(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Al[18O]HOTOD[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Al[18O]HOT[18O]HOH- + 4OH- -Al(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Al[18O]HOT[18O]HOD- + 4OH- -Al(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Al[18O]HOT[18O]DOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Al[18O]H[18O]HOHOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Al[18O]H[18O]HOHOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Al[18O]H[18O]HOHOT- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Al[18O]H[18O]HODOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Al[18O]H[18O]HODOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Al[18O]H[18O]HODOT- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Al[18O]H[18O]HOTOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Al[18O]H[18O]HOTOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Al[18O]H[18O]DOHOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Al[18O]H[18O]DOHOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Al[18O]H[18O]DOHOT- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Al[18O]H[18O]DODOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Al[18O]H[18O]DOTOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Al[18O]H[18O]TOHOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Al[18O]H[18O]TOHOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Al[18O]H[18O]TODOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + OH- = Al[18O]DOHOHOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + OD- = Al[18O]DOHOHOD- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + OT- = Al[18O]DOHOHOT- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Al[18O]DOHOH[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Al[18O]DOHOH[18O]D- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Al[18O]DOHOH[18O]T- + 4OH- -Al(OH)4- + [18O]D- + OH- + OD- + OH- = Al[18O]DOHODOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + OD- + OT- = Al[18O]DOHODOT- + 4OH- -Al(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Al[18O]DOHOD[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OH- + OT- + OH- = Al[18O]DOHOTOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + OT- + OD- = Al[18O]DOHOTOD- + 4OH- -Al(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Al[18O]DOHOT[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Al[18O]DOH[18O]HOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Al[18O]DOH[18O]HOD- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Al[18O]DOH[18O]HOT- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Al[18O]DOH[18O]DOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Al[18O]DOH[18O]TOH- + 4OH- -Al(OH)4- + [18O]D- + OD- + OH- + OH- = Al[18O]DODOHOH- + 4OH- -Al(OH)4- + [18O]D- + OD- + OH- + OT- = Al[18O]DODOHOT- + 4OH- -Al(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Al[18O]DODOH[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OD- + OT- + OH- = Al[18O]DODOTOH- + 4OH- -Al(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Al[18O]DOD[18O]HOH- + 4OH- -Al(OH)4- + [18O]D- + OT- + OH- + OH- = Al[18O]DOTOHOH- + 4OH- -Al(OH)4- + [18O]D- + OT- + OH- + OD- = Al[18O]DOTOHOD- + 4OH- -Al(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Al[18O]DOTOH[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OT- + OD- + OH- = Al[18O]DOTODOH- + 4OH- -Al(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Al[18O]DOT[18O]HOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Al[18O]D[18O]HOHOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Al[18O]D[18O]HOHOD- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Al[18O]D[18O]HOHOT- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Al[18O]D[18O]HODOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Al[18O]D[18O]HOTOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Al[18O]D[18O]DOHOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Al[18O]D[18O]TOHOH- + 4OH- -Al(OH)4- + [18O]T- + OH- + OH- + OH- = Al[18O]TOHOHOH- + 4OH- -Al(OH)4- + [18O]T- + OH- + OH- + OD- = Al[18O]TOHOHOD- + 4OH- -Al(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Al[18O]TOHOH[18O]H- + 4OH- -Al(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Al[18O]TOHOH[18O]D- + 4OH- -Al(OH)4- + [18O]T- + OH- + OD- + OH- = Al[18O]TOHODOH- + 4OH- -Al(OH)4- + [18O]T- + OH- + OD- + OD- = Al[18O]TOHODOD- + 4OH- -Al(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Al[18O]TOHOD[18O]H- + 4OH- -Al(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Al[18O]TOH[18O]HOH- + 4OH- -Al(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Al[18O]TOH[18O]HOD- + 4OH- -Al(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Al[18O]TOH[18O]DOH- + 4OH- -Al(OH)4- + [18O]T- + OD- + OH- + OH- = Al[18O]TODOHOH- + 4OH- -Al(OH)4- + [18O]T- + OD- + OH- + OD- = Al[18O]TODOHOD- + 4OH- -Al(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Al[18O]TODOH[18O]H- + 4OH- -Al(OH)4- + [18O]T- + OD- + OD- + OH- = Al[18O]TODODOH- + 4OH- -Al(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Al[18O]TOD[18O]HOH- + 4OH- -Al(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Al[18O]T[18O]HOHOH- + 4OH- -Al(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Al[18O]T[18O]HOHOD- + 4OH- -Al(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Al[18O]T[18O]HODOH- + 4OH- -Al(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Al[18O]T[18O]DOHOH- + 4OH- +Al(OH)4- + OH- + OH- + OH- + OD- = AlOHOHOHOD- + 4 OH- +Al(OH)4- + OH- + OH- + OH- + OT- = AlOHOHOHOT- + 4 OH- +Al(OH)4- + OH- + OH- + OH- + [18O]H- = AlOHOHOH[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + OH- + [18O]D- = AlOHOHOH[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + OH- + [18O]T- = AlOHOHOH[18O]T- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + OH- = AlOHOHODOH- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + OD- = AlOHOHODOD- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + OT- = AlOHOHODOT- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + [18O]H- = AlOHOHOD[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + [18O]D- = AlOHOHOD[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + [18O]T- = AlOHOHOD[18O]T- + 4 OH- +Al(OH)4- + OH- + OH- + OT- + OH- = AlOHOHOTOH- + 4 OH- +Al(OH)4- + OH- + OH- + OT- + OD- = AlOHOHOTOD- + 4 OH- +Al(OH)4- + OH- + OH- + OT- + [18O]H- = AlOHOHOT[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + OT- + [18O]D- = AlOHOHOT[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + OH- = AlOHOH[18O]HOH- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + OD- = AlOHOH[18O]HOD- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + OT- = AlOHOH[18O]HOT- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + [18O]H- = AlOHOH[18O]H[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + [18O]D- = AlOHOH[18O]H[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + [18O]T- = AlOHOH[18O]H[18O]T- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + OH- = AlOHOH[18O]DOH- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + OD- = AlOHOH[18O]DOD- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + OT- = AlOHOH[18O]DOT- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + [18O]H- = AlOHOH[18O]D[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + [18O]D- = AlOHOH[18O]D[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + [18O]T- = AlOHOH[18O]D[18O]T- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]T- + OH- = AlOHOH[18O]TOH- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]T- + OD- = AlOHOH[18O]TOD- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]T- + [18O]H- = AlOHOH[18O]T[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]T- + [18O]D- = AlOHOH[18O]T[18O]D- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + OH- = AlOHODOHOH- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + OD- = AlOHODOHOD- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + OT- = AlOHODOHOT- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + [18O]H- = AlOHODOH[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + [18O]D- = AlOHODOH[18O]D- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + [18O]T- = AlOHODOH[18O]T- + 4 OH- +Al(OH)4- + OH- + OD- + OD- + OH- = AlOHODODOH- + 4 OH- +Al(OH)4- + OH- + OD- + OD- + OT- = AlOHODODOT- + 4 OH- +Al(OH)4- + OH- + OD- + OD- + [18O]H- = AlOHODOD[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + OD- + [18O]T- = AlOHODOD[18O]T- + 4 OH- +Al(OH)4- + OH- + OD- + OT- + OH- = AlOHODOTOH- + 4 OH- +Al(OH)4- + OH- + OD- + OT- + OD- = AlOHODOTOD- + 4 OH- +Al(OH)4- + OH- + OD- + OT- + [18O]H- = AlOHODOT[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + OT- + [18O]D- = AlOHODOT[18O]D- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + OH- = AlOHOD[18O]HOH- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + OD- = AlOHOD[18O]HOD- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + OT- = AlOHOD[18O]HOT- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + [18O]H- = AlOHOD[18O]H[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + [18O]D- = AlOHOD[18O]H[18O]D- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + [18O]T- = AlOHOD[18O]H[18O]T- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]D- + OH- = AlOHOD[18O]DOH- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]D- + OT- = AlOHOD[18O]DOT- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]D- + [18O]H- = AlOHOD[18O]D[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]T- + OH- = AlOHOD[18O]TOH- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]T- + OD- = AlOHOD[18O]TOD- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]T- + [18O]H- = AlOHOD[18O]T[18O]H- + 4 OH- +Al(OH)4- + OH- + OT- + OH- + OH- = AlOHOTOHOH- + 4 OH- +Al(OH)4- + OH- + OT- + OH- + OD- = AlOHOTOHOD- + 4 OH- +Al(OH)4- + OH- + OT- + OH- + [18O]H- = AlOHOTOH[18O]H- + 4 OH- +Al(OH)4- + OH- + OT- + OH- + [18O]D- = AlOHOTOH[18O]D- + 4 OH- +Al(OH)4- + OH- + OT- + OD- + OH- = AlOHOTODOH- + 4 OH- +Al(OH)4- + OH- + OT- + OD- + OD- = AlOHOTODOD- + 4 OH- +Al(OH)4- + OH- + OT- + OD- + [18O]H- = AlOHOTOD[18O]H- + 4 OH- +Al(OH)4- + OH- + OT- + OD- + [18O]D- = AlOHOTOD[18O]D- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]H- + OH- = AlOHOT[18O]HOH- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]H- + OD- = AlOHOT[18O]HOD- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]H- + [18O]H- = AlOHOT[18O]H[18O]H- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]H- + [18O]D- = AlOHOT[18O]H[18O]D- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]D- + OH- = AlOHOT[18O]DOH- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]D- + OD- = AlOHOT[18O]DOD- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]D- + [18O]H- = AlOHOT[18O]D[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + OH- = AlOH[18O]HOHOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + OD- = AlOH[18O]HOHOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + OT- = AlOH[18O]HOHOT- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + [18O]H- = AlOH[18O]HOH[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + [18O]D- = AlOH[18O]HOH[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + [18O]T- = AlOH[18O]HOH[18O]T- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + OH- = AlOH[18O]HODOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + OD- = AlOH[18O]HODOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + OT- = AlOH[18O]HODOT- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + [18O]H- = AlOH[18O]HOD[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + [18O]D- = AlOH[18O]HOD[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + [18O]T- = AlOH[18O]HOD[18O]T- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OT- + OH- = AlOH[18O]HOTOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OT- + OD- = AlOH[18O]HOTOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OT- + [18O]H- = AlOH[18O]HOT[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OT- + [18O]D- = AlOH[18O]HOT[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]H- + OH- = AlOH[18O]H[18O]HOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]H- + OD- = AlOH[18O]H[18O]HOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]H- + OT- = AlOH[18O]H[18O]HOT- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]D- + OH- = AlOH[18O]H[18O]DOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]D- + OD- = AlOH[18O]H[18O]DOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]D- + OT- = AlOH[18O]H[18O]DOT- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]T- + OH- = AlOH[18O]H[18O]TOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]T- + OD- = AlOH[18O]H[18O]TOD- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + OH- = AlOH[18O]DOHOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + OD- = AlOH[18O]DOHOD- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + OT- = AlOH[18O]DOHOT- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + [18O]H- = AlOH[18O]DOH[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + [18O]D- = AlOH[18O]DOH[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + [18O]T- = AlOH[18O]DOH[18O]T- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OD- + OH- = AlOH[18O]DODOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OD- + OT- = AlOH[18O]DODOT- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OD- + [18O]H- = AlOH[18O]DOD[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OT- + OH- = AlOH[18O]DOTOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OT- + OD- = AlOH[18O]DOTOD- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OT- + [18O]H- = AlOH[18O]DOT[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]H- + OH- = AlOH[18O]D[18O]HOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]H- + OD- = AlOH[18O]D[18O]HOD- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]H- + OT- = AlOH[18O]D[18O]HOT- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]D- + OH- = AlOH[18O]D[18O]DOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]T- + OH- = AlOH[18O]D[18O]TOH- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OH- + OH- = AlOH[18O]TOHOH- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OH- + OD- = AlOH[18O]TOHOD- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OH- + [18O]H- = AlOH[18O]TOH[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OH- + [18O]D- = AlOH[18O]TOH[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OD- + OH- = AlOH[18O]TODOH- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OD- + OD- = AlOH[18O]TODOD- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OD- + [18O]H- = AlOH[18O]TOD[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]T- + [18O]H- + OH- = AlOH[18O]T[18O]HOH- + 4 OH- +Al(OH)4- + OH- + [18O]T- + [18O]H- + OD- = AlOH[18O]T[18O]HOD- + 4 OH- +Al(OH)4- + OH- + [18O]T- + [18O]D- + OH- = AlOH[18O]T[18O]DOH- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + OH- = AlODOHOHOH- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + OD- = AlODOHOHOD- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + OT- = AlODOHOHOT- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + [18O]H- = AlODOHOH[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + [18O]D- = AlODOHOH[18O]D- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + [18O]T- = AlODOHOH[18O]T- + 4 OH- +Al(OH)4- + OD- + OH- + OD- + OH- = AlODOHODOH- + 4 OH- +Al(OH)4- + OD- + OH- + OD- + OT- = AlODOHODOT- + 4 OH- +Al(OH)4- + OD- + OH- + OD- + [18O]H- = AlODOHOD[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + OD- + [18O]T- = AlODOHOD[18O]T- + 4 OH- +Al(OH)4- + OD- + OH- + OT- + OH- = AlODOHOTOH- + 4 OH- +Al(OH)4- + OD- + OH- + OT- + OD- = AlODOHOTOD- + 4 OH- +Al(OH)4- + OD- + OH- + OT- + [18O]H- = AlODOHOT[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + OT- + [18O]D- = AlODOHOT[18O]D- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + OH- = AlODOH[18O]HOH- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + OD- = AlODOH[18O]HOD- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + OT- = AlODOH[18O]HOT- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + [18O]H- = AlODOH[18O]H[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + [18O]D- = AlODOH[18O]H[18O]D- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + [18O]T- = AlODOH[18O]H[18O]T- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]D- + OH- = AlODOH[18O]DOH- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]D- + OT- = AlODOH[18O]DOT- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]D- + [18O]H- = AlODOH[18O]D[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]T- + OH- = AlODOH[18O]TOH- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]T- + OD- = AlODOH[18O]TOD- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]T- + [18O]H- = AlODOH[18O]T[18O]H- + 4 OH- +Al(OH)4- + OD- + OD- + OH- + OH- = AlODODOHOH- + 4 OH- +Al(OH)4- + OD- + OD- + OH- + OT- = AlODODOHOT- + 4 OH- +Al(OH)4- + OD- + OD- + OH- + [18O]H- = AlODODOH[18O]H- + 4 OH- +Al(OH)4- + OD- + OD- + OH- + [18O]T- = AlODODOH[18O]T- + 4 OH- +Al(OH)4- + OD- + OD- + OT- + OH- = AlODODOTOH- + 4 OH- +Al(OH)4- + OD- + OD- + OT- + [18O]H- = AlODODOT[18O]H- + 4 OH- +Al(OH)4- + OD- + OD- + [18O]H- + OH- = AlODOD[18O]HOH- + 4 OH- +Al(OH)4- + OD- + OD- + [18O]H- + OT- = AlODOD[18O]HOT- + 4 OH- +Al(OH)4- + OD- + OD- + [18O]H- + [18O]H- = AlODOD[18O]H[18O]H- + 4 OH- +Al(OH)4- + OD- + OD- + [18O]T- + OH- = AlODOD[18O]TOH- + 4 OH- +Al(OH)4- + OD- + OT- + OH- + OH- = AlODOTOHOH- + 4 OH- +Al(OH)4- + OD- + OT- + OH- + OD- = AlODOTOHOD- + 4 OH- +Al(OH)4- + OD- + OT- + OH- + [18O]H- = AlODOTOH[18O]H- + 4 OH- +Al(OH)4- + OD- + OT- + OH- + [18O]D- = AlODOTOH[18O]D- + 4 OH- +Al(OH)4- + OD- + OT- + OD- + OH- = AlODOTODOH- + 4 OH- +Al(OH)4- + OD- + OT- + OD- + [18O]H- = AlODOTOD[18O]H- + 4 OH- +Al(OH)4- + OD- + OT- + [18O]H- + OH- = AlODOT[18O]HOH- + 4 OH- +Al(OH)4- + OD- + OT- + [18O]H- + OD- = AlODOT[18O]HOD- + 4 OH- +Al(OH)4- + OD- + OT- + [18O]H- + [18O]H- = AlODOT[18O]H[18O]H- + 4 OH- +Al(OH)4- + OD- + OT- + [18O]D- + OH- = AlODOT[18O]DOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + OH- = AlOD[18O]HOHOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + OD- = AlOD[18O]HOHOD- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + OT- = AlOD[18O]HOHOT- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + [18O]H- = AlOD[18O]HOH[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + [18O]D- = AlOD[18O]HOH[18O]D- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + [18O]T- = AlOD[18O]HOH[18O]T- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OD- + OH- = AlOD[18O]HODOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OD- + OT- = AlOD[18O]HODOT- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OD- + [18O]H- = AlOD[18O]HOD[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OT- + OH- = AlOD[18O]HOTOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OT- + OD- = AlOD[18O]HOTOD- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OT- + [18O]H- = AlOD[18O]HOT[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]H- + OH- = AlOD[18O]H[18O]HOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]H- + OD- = AlOD[18O]H[18O]HOD- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]H- + OT- = AlOD[18O]H[18O]HOT- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]D- + OH- = AlOD[18O]H[18O]DOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]T- + OH- = AlOD[18O]H[18O]TOH- + 4 OH- +Al(OH)4- + OD- + [18O]D- + OH- + OH- = AlOD[18O]DOHOH- + 4 OH- +Al(OH)4- + OD- + [18O]D- + OH- + OT- = AlOD[18O]DOHOT- + 4 OH- +Al(OH)4- + OD- + [18O]D- + OH- + [18O]H- = AlOD[18O]DOH[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]D- + OT- + OH- = AlOD[18O]DOTOH- + 4 OH- +Al(OH)4- + OD- + [18O]D- + [18O]H- + OH- = AlOD[18O]D[18O]HOH- + 4 OH- +Al(OH)4- + OD- + [18O]T- + OH- + OH- = AlOD[18O]TOHOH- + 4 OH- +Al(OH)4- + OD- + [18O]T- + OH- + OD- = AlOD[18O]TOHOD- + 4 OH- +Al(OH)4- + OD- + [18O]T- + OH- + [18O]H- = AlOD[18O]TOH[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]T- + OD- + OH- = AlOD[18O]TODOH- + 4 OH- +Al(OH)4- + OD- + [18O]T- + [18O]H- + OH- = AlOD[18O]T[18O]HOH- + 4 OH- +Al(OH)4- + OT- + OH- + OH- + OH- = AlOTOHOHOH- + 4 OH- +Al(OH)4- + OT- + OH- + OH- + OD- = AlOTOHOHOD- + 4 OH- +Al(OH)4- + OT- + OH- + OH- + [18O]H- = AlOTOHOH[18O]H- + 4 OH- +Al(OH)4- + OT- + OH- + OH- + [18O]D- = AlOTOHOH[18O]D- + 4 OH- +Al(OH)4- + OT- + OH- + OD- + OH- = AlOTOHODOH- + 4 OH- +Al(OH)4- + OT- + OH- + OD- + OD- = AlOTOHODOD- + 4 OH- +Al(OH)4- + OT- + OH- + OD- + [18O]H- = AlOTOHOD[18O]H- + 4 OH- +Al(OH)4- + OT- + OH- + OD- + [18O]D- = AlOTOHOD[18O]D- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]H- + OH- = AlOTOH[18O]HOH- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]H- + OD- = AlOTOH[18O]HOD- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]H- + [18O]H- = AlOTOH[18O]H[18O]H- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]H- + [18O]D- = AlOTOH[18O]H[18O]D- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]D- + OH- = AlOTOH[18O]DOH- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]D- + OD- = AlOTOH[18O]DOD- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]D- + [18O]H- = AlOTOH[18O]D[18O]H- + 4 OH- +Al(OH)4- + OT- + OD- + OH- + OH- = AlOTODOHOH- + 4 OH- +Al(OH)4- + OT- + OD- + OH- + OD- = AlOTODOHOD- + 4 OH- +Al(OH)4- + OT- + OD- + OH- + [18O]H- = AlOTODOH[18O]H- + 4 OH- +Al(OH)4- + OT- + OD- + OH- + [18O]D- = AlOTODOH[18O]D- + 4 OH- +Al(OH)4- + OT- + OD- + OD- + OH- = AlOTODODOH- + 4 OH- +Al(OH)4- + OT- + OD- + OD- + [18O]H- = AlOTODOD[18O]H- + 4 OH- +Al(OH)4- + OT- + OD- + [18O]H- + OH- = AlOTOD[18O]HOH- + 4 OH- +Al(OH)4- + OT- + OD- + [18O]H- + OD- = AlOTOD[18O]HOD- + 4 OH- +Al(OH)4- + OT- + OD- + [18O]H- + [18O]H- = AlOTOD[18O]H[18O]H- + 4 OH- +Al(OH)4- + OT- + OD- + [18O]D- + OH- = AlOTOD[18O]DOH- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OH- + OH- = AlOT[18O]HOHOH- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OH- + OD- = AlOT[18O]HOHOD- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OH- + [18O]H- = AlOT[18O]HOH[18O]H- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OH- + [18O]D- = AlOT[18O]HOH[18O]D- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OD- + OH- = AlOT[18O]HODOH- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OD- + OD- = AlOT[18O]HODOD- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OD- + [18O]H- = AlOT[18O]HOD[18O]H- + 4 OH- +Al(OH)4- + OT- + [18O]H- + [18O]H- + OH- = AlOT[18O]H[18O]HOH- + 4 OH- +Al(OH)4- + OT- + [18O]H- + [18O]H- + OD- = AlOT[18O]H[18O]HOD- + 4 OH- +Al(OH)4- + OT- + [18O]H- + [18O]D- + OH- = AlOT[18O]H[18O]DOH- + 4 OH- +Al(OH)4- + OT- + [18O]D- + OH- + OH- = AlOT[18O]DOHOH- + 4 OH- +Al(OH)4- + OT- + [18O]D- + OH- + OD- = AlOT[18O]DOHOD- + 4 OH- +Al(OH)4- + OT- + [18O]D- + OH- + [18O]H- = AlOT[18O]DOH[18O]H- + 4 OH- +Al(OH)4- + OT- + [18O]D- + OD- + OH- = AlOT[18O]DODOH- + 4 OH- +Al(OH)4- + OT- + [18O]D- + [18O]H- + OH- = AlOT[18O]D[18O]HOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + OH- = Al[18O]HOHOHOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + OD- = Al[18O]HOHOHOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + OT- = Al[18O]HOHOHOT- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Al[18O]HOHOH[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Al[18O]HOHOH[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Al[18O]HOHOH[18O]T- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + OH- = Al[18O]HOHODOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + OD- = Al[18O]HOHODOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + OT- = Al[18O]HOHODOT- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Al[18O]HOHOD[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Al[18O]HOHOD[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Al[18O]HOHOD[18O]T- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OT- + OH- = Al[18O]HOHOTOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OT- + OD- = Al[18O]HOHOTOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Al[18O]HOHOT[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Al[18O]HOHOT[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Al[18O]HOH[18O]HOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Al[18O]HOH[18O]HOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Al[18O]HOH[18O]HOT- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Al[18O]HOH[18O]DOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Al[18O]HOH[18O]DOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Al[18O]HOH[18O]DOT- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Al[18O]HOH[18O]TOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Al[18O]HOH[18O]TOD- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + OH- = Al[18O]HODOHOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + OD- = Al[18O]HODOHOD- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + OT- = Al[18O]HODOHOT- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Al[18O]HODOH[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Al[18O]HODOH[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Al[18O]HODOH[18O]T- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OD- + OH- = Al[18O]HODODOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OD- + OT- = Al[18O]HODODOT- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Al[18O]HODOD[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OT- + OH- = Al[18O]HODOTOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OT- + OD- = Al[18O]HODOTOD- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Al[18O]HODOT[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Al[18O]HOD[18O]HOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Al[18O]HOD[18O]HOD- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Al[18O]HOD[18O]HOT- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Al[18O]HOD[18O]DOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Al[18O]HOD[18O]TOH- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OH- + OH- = Al[18O]HOTOHOH- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OH- + OD- = Al[18O]HOTOHOD- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Al[18O]HOTOH[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Al[18O]HOTOH[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OD- + OH- = Al[18O]HOTODOH- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OD- + OD- = Al[18O]HOTODOD- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Al[18O]HOTOD[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Al[18O]HOT[18O]HOH- + 4 OH- +Al(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Al[18O]HOT[18O]HOD- + 4 OH- +Al(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Al[18O]HOT[18O]DOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Al[18O]H[18O]HOHOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Al[18O]H[18O]HOHOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Al[18O]H[18O]HOHOT- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Al[18O]H[18O]HODOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Al[18O]H[18O]HODOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Al[18O]H[18O]HODOT- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Al[18O]H[18O]HOTOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Al[18O]H[18O]HOTOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Al[18O]H[18O]DOHOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Al[18O]H[18O]DOHOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Al[18O]H[18O]DOHOT- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Al[18O]H[18O]DODOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Al[18O]H[18O]DOTOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Al[18O]H[18O]TOHOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Al[18O]H[18O]TOHOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Al[18O]H[18O]TODOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + OH- = Al[18O]DOHOHOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + OD- = Al[18O]DOHOHOD- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + OT- = Al[18O]DOHOHOT- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Al[18O]DOHOH[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Al[18O]DOHOH[18O]D- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Al[18O]DOHOH[18O]T- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OD- + OH- = Al[18O]DOHODOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OD- + OT- = Al[18O]DOHODOT- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Al[18O]DOHOD[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OT- + OH- = Al[18O]DOHOTOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OT- + OD- = Al[18O]DOHOTOD- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Al[18O]DOHOT[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Al[18O]DOH[18O]HOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Al[18O]DOH[18O]HOD- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Al[18O]DOH[18O]HOT- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Al[18O]DOH[18O]DOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Al[18O]DOH[18O]TOH- + 4 OH- +Al(OH)4- + [18O]D- + OD- + OH- + OH- = Al[18O]DODOHOH- + 4 OH- +Al(OH)4- + [18O]D- + OD- + OH- + OT- = Al[18O]DODOHOT- + 4 OH- +Al(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Al[18O]DODOH[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OD- + OT- + OH- = Al[18O]DODOTOH- + 4 OH- +Al(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Al[18O]DOD[18O]HOH- + 4 OH- +Al(OH)4- + [18O]D- + OT- + OH- + OH- = Al[18O]DOTOHOH- + 4 OH- +Al(OH)4- + [18O]D- + OT- + OH- + OD- = Al[18O]DOTOHOD- + 4 OH- +Al(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Al[18O]DOTOH[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OT- + OD- + OH- = Al[18O]DOTODOH- + 4 OH- +Al(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Al[18O]DOT[18O]HOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Al[18O]D[18O]HOHOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Al[18O]D[18O]HOHOD- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Al[18O]D[18O]HOHOT- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Al[18O]D[18O]HODOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Al[18O]D[18O]HOTOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Al[18O]D[18O]DOHOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Al[18O]D[18O]TOHOH- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OH- + OH- = Al[18O]TOHOHOH- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OH- + OD- = Al[18O]TOHOHOD- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Al[18O]TOHOH[18O]H- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Al[18O]TOHOH[18O]D- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OD- + OH- = Al[18O]TOHODOH- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OD- + OD- = Al[18O]TOHODOD- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Al[18O]TOHOD[18O]H- + 4 OH- +Al(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Al[18O]TOH[18O]HOH- + 4 OH- +Al(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Al[18O]TOH[18O]HOD- + 4 OH- +Al(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Al[18O]TOH[18O]DOH- + 4 OH- +Al(OH)4- + [18O]T- + OD- + OH- + OH- = Al[18O]TODOHOH- + 4 OH- +Al(OH)4- + [18O]T- + OD- + OH- + OD- = Al[18O]TODOHOD- + 4 OH- +Al(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Al[18O]TODOH[18O]H- + 4 OH- +Al(OH)4- + [18O]T- + OD- + OD- + OH- = Al[18O]TODODOH- + 4 OH- +Al(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Al[18O]TOD[18O]HOH- + 4 OH- +Al(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Al[18O]T[18O]HOHOH- + 4 OH- +Al(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Al[18O]T[18O]HOHOD- + 4 OH- +Al(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Al[18O]T[18O]HODOH- + 4 OH- +Al(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Al[18O]T[18O]DOHOH- + 4 OH- # # Added AlSO4+ reactions 16Dec09 # @@ -6757,9 +6761,9 @@ AlSO4+ + [34S]O4-2 = Al[34S]O4+ + SO4-2 # Added Al(SO4)2- reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Al(SO4)2- + SO4-2 + [34S]O4-2 = AlSO4[34S]O4- + 2SO4-2 -Al(SO4)2- + [34S]O4-2 + SO4-2 = Al[34S]O4SO4- + 2SO4-2 -Al(SO4)2- + [34S]O4-2 + [34S]O4-2 = Al[34S]O4[34S]O4- + 2SO4-2 +Al(SO4)2- + SO4-2 + [34S]O4-2 = AlSO4[34S]O4- + 2 SO4-2 +Al(SO4)2- + [34S]O4-2 + SO4-2 = Al[34S]O4SO4- + 2 SO4-2 +Al(SO4)2- + [34S]O4-2 + [34S]O4-2 = Al[34S]O4[34S]O4- + 2 SO4-2 # # Added AlHSO4+2 reactions 16Dec09 # @@ -6789,47 +6793,47 @@ PHASES # HDO(g) HDO(g) + H2O(l) = H2O(g) + HDO(aq) - -add_logk Log_alpha_D_H2O(g)/H2O(l) -1.0 + -add_logk Log_alpha_D_H2O(g)/H2O(l) -1 HTO(g) HTO(g) + H2O(l) = H2O(g) + HTO(aq) - -add_logk Log_alpha_T_H2O(g)/H2O(l) -1.0 + -add_logk Log_alpha_T_H2O(g)/H2O(l) -1 DTO(g) DTO(g) + H2O(g) = HDO(g) + HTO(g) - log_k 0.301029995663 # log10(2) + log_k 0.301029995663 # log10(2) D2O(g) - D2O(g) + H2O(g) = 2HDO(g) - log_k 0.602059991327962396 # log10(4) + D2O(g) + H2O(g) = 2 HDO(g) + log_k 0.602059991327962396 # log10(4) T2O(g) - T2O(g) + H2O(g) = 2HTO(g) - log_k 0.602059991327962396 # log10(4) + T2O(g) + H2O(g) = 2 HTO(g) + log_k 0.602059991327962396 # log10(4) H2[18O](g) H2[18O](g) + H2O(l) = H2O(g) + H2[18O](aq) - -add_logk Log_alpha_18O_H2O(g)/H2O(l) -1.0 + -add_logk Log_alpha_18O_H2O(g)/H2O(l) -1 HD[18O](g) HD[18O](g) + H2O(g) = HDO(g) + H2[18O](g) - log_k 0.0 + log_k 0 HT[18O](g) HT[18O](g) + H2O(g) = HTO(g) + H2[18O](g) - log_k 0.0 + log_k 0 D2[18O](g) D2[18O](g) + H2O(g) = D2O(g) + H2[18O](g) - log_k 0.0 + log_k 0 T2[18O](g) T2[18O](g) + H2O(g) = T2O(g) + H2[18O](g) - log_k 0.0 + log_k 0 DT[18O](g) DT[18O](g) + H2O(g) = DTO(g) + H2[18O](g) - log_k 0.0 + log_k 0 # # O2 gas - O2 aqueous # last update March 20, 2006 @@ -6839,11 +6843,11 @@ DT[18O](g) O[18O](g) O[18O](g) + H2O(l) = O2(g) + H2[18O](aq) ## symmetry K ?? - -add_logk Log_alpha_18O_O2(g)/H2O(l) -1.0 + -add_logk Log_alpha_18O_O2(g)/H2O(l) -1 [18O]2(g) - [18O]2(g) + O2(g) = 2O[18O](g) - log_k 0.602059991327962396 # log10(4) + [18O]2(g) + O2(g) = 2 O[18O](g) + log_k 0.602059991327962396 # log10(4) # # H2 gas - H2 aqueous # last update March 20, 2006 @@ -6852,23 +6856,23 @@ O[18O](g) # HD(g) HD(g) + H2O(l) = H2(g) + HDO(aq) - -add_logk Log_alpha_D_H2(g)/H2O(l) -1.0 + -add_logk Log_alpha_D_H2(g)/H2O(l) -1 HT(g) HT(g) + H2O(l) = H2(g) + HTO(aq) - -add_logk Log_alpha_T_H2(g)/H2O(l) -1.0 + -add_logk Log_alpha_T_H2(g)/H2O(l) -1 D2(g) - D2(g) + H2(g) = 2HD(g) - log_k 0.602059991327962396 # log10(4) - + D2(g) + H2(g) = 2 HD(g) + log_k 0.602059991327962396 # log10(4) + T2(g) - T2(g) + H2(g) = 2HT(g) - log_k 0.602059991327962396 # log10(4) + T2(g) + H2(g) = 2 HT(g) + log_k 0.602059991327962396 # log10(4) DT(g) DT(g) + H2(g) = HD(g) + HT(g) - log_k 0.301029995663 # log10(2) + log_k 0.301029995663 # log10(2) # # CO2 gas - CO2 aqueous # last update March 20, 2006 @@ -6877,36 +6881,36 @@ DT(g) # CO[18O](g) CO[18O](g) + H2O(l) = H2[18O](aq) + CO2(g) - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_18O_CO2(g)/H2O(l) -1.0 + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_18O_CO2(g)/H2O(l) -1 C[18O]2(g) - C[18O]2(g) + CO2(g) = 2CO[18O](g) - log_k 0.602059991327962396 # log10(4) + C[18O]2(g) + CO2(g) = 2 CO[18O](g) + log_k 0.602059991327962396 # log10(4) [13C]O2(g) [13C]O2(g) + CO2(aq) = [13C]O2(aq) + CO2(g) - -add_logk Log_alpha_13C_CO2(g)/CO2(aq) -1.0 + -add_logk Log_alpha_13C_CO2(g)/CO2(aq) -1 [13C]O[18O](g) [13C]O[18O](g) + CO2(g) = [13C]O2(g) + CO[18O](g) - log_k 0 + log_k 0 [13C][18O]2(g) [13C][18O]2(g) + CO2(g) = C[18O]2(g) + [13C]O2(g) - log_k 0 + log_k 0 [14C]O2(g) [14C]O2(g) + CO2(aq) = [14C]O2(aq) + CO2(g) - -add_logk Log_alpha_14C_CO2(g)/CO2(aq) -1.0 + -add_logk Log_alpha_14C_CO2(g)/CO2(aq) -1 [14C]O[18O](g) [14C]O[18O](g) + CO2(g) = [14C]O2(g) + CO[18O](g) - log_k 0 + log_k 0 [14C][18O]2(g) - [14C][18O]2(g) + CO2(g) = [14C]O2(g) + C[18O]2(g) - log_k 0 + [14C][18O]2(g) + CO2(g) = [14C]O2(g) + C[18O]2(g) + log_k 0 # # Calcite # last update Feb 13, 2006 @@ -6914,63 +6918,63 @@ C[18O]2(g) # Checked September 19, 2006 # CaCO2[18O](s) - CaCO2[18O](s) + H2O(l) = H2[18O](aq) + Calcite(s) - log_k -0.477121254719 # -log10(3) ??? - -add_logk Log_alpha_18O_Calcite/H2O(l) -1.0 + CaCO2[18O](s) + H2O(l) = H2[18O](aq) + Calcite(s) + log_k -0.477121254719 # -log10(3) ??? + -add_logk Log_alpha_18O_Calcite/H2O(l) -1 CaCO[18O]2(s) - CaCO[18O]2(s) + Calcite(s) = 2CaCO2[18O](s) - log_k 0.477121254719 # log10(3) + CaCO[18O]2(s) + Calcite(s) = 2 CaCO2[18O](s) + log_k 0.477121254719 # log10(3) CaC[18O]3(s) - CaC[18O]3(s) + 2Calcite(s) = 3CaCO2[18O](s) - log_k 1.431363764158 # log10(27) + CaC[18O]3(s) + 2 Calcite(s) = 3 CaCO2[18O](s) + log_k 1.431363764158 # log10(27) Ca[13C]O3(s) Ca[13C]O3(s) + CO2 = [13C]O2 + Calcite(s) - -add_logk Log_alpha_13C_Calcite/CO2(aq) -1.0 + -add_logk Log_alpha_13C_Calcite/CO2(aq) -1 Ca[13C]O2[18O](s) Ca[13C]O2[18O](s) + Calcite(s) = Ca[13C]O3(s) + CaCO2[18O](s) - log_k 0 + log_k 0 Ca[13C]O[18O]2(s) Ca[13C]O[18O]2(s) + Calcite(s) = Ca[13C]O3(s) + CaCO[18O]2(s) - log_k 0 + log_k 0 Ca[13C][18O]3(s) Ca[13C][18O]3(s) + Calcite(s) = Ca[13C]O3(s) + CaC[18O]3(s) - log_k 0 + log_k 0 Ca[14C]O3(s) Ca[14C]O3(s) + CO2 = Calcite(s) + [14C]O2 - -add_logk Log_alpha_14C_Calcite/CO2(aq) -1.0 + -add_logk Log_alpha_14C_Calcite/CO2(aq) -1 Ca[14C]O2[18O](s) Ca[14C]O2[18O](s) + Calcite(s) = Ca[14C]O3(s) + CaCO2[18O](s) - log_k 0 + log_k 0 Ca[14C]O[18O]2(s) Ca[14C]O[18O]2(s) + Calcite(s) = Ca[14C]O3(s) + CaCO[18O]2(s) - log_k 0 + log_k 0 Ca[14C][18O]3(s) Ca[14C][18O]3(s) + Calcite(s) = Ca[14C]O3(s) + CaC[18O]3(s) - log_k 0 + log_k 0 # # Pyrite, March 20, 2006 # Update September 28, 2006 # Checked September 28, 2006 -# +# Pyrite_FeS[34S] FeS[34S](s) + HS- = Pyrite(s) + H[34S]- - -add_logk Log_alpha_34S_Pyrite/HS- -1.0 + -add_logk Log_alpha_34S_Pyrite/HS- -1 Pyrite_Fe[34S]S Fe[34S]S(s) = Pyrite_FeS[34S](s) Pyrite_Fe[34S]2 - Fe[34S]2(s) + Pyrite(s) = 2Pyrite_FeS[34S](s) + Fe[34S]2(s) + Pyrite(s) = 2 Pyrite_FeS[34S](s) # # CH4 reactions # last update March 20, 2006 @@ -6979,53 +6983,53 @@ Pyrite_Fe[34S]2 # CH3D(g) CH3D(g) + H2O(l) = CH4(g) + HDO(aq) - log_k -0.301029995663 # -log10(2) ??? - -add_logk Log_alpha_D_CH4(g)/H2O(l) -1.0 + log_k -0.301029995663 # -log10(2) ??? + -add_logk Log_alpha_D_CH4(g)/H2O(l) -1 CH2D2(g) - CH2D2(g) + CH4(g) = 2CH3D(g) - log_k 0.42596873227228 # log10(8/3) + CH2D2(g) + CH4(g) = 2 CH3D(g) + log_k 0.42596873227228 # log10(8/3) CHD3(g) - CHD3(g) + 2CH4(g) = 3CH3D(g) - log_k 1.20411998265 # log10(16) + CHD3(g) + 2 CH4(g) = 3 CH3D(g) + log_k 1.20411998265 # log10(16) CD4(g) - CD4(g) + 3CH4(g) = 4CH3D(g) - log_k 2.408239965311 # log10(256) + CD4(g) + 3 CH4(g) = 4 CH3D(g) + log_k 2.408239965311 # log10(256) CH3T(g) CH3T(g) + H2O(l) = CH4(g) + HTO(aq) - log_k -0.301029995663 # -log10(2) ??? - -add_logk Log_alpha_T_CH4(g)/H2O(l) -1.0 + log_k -0.301029995663 # -log10(2) ??? + -add_logk Log_alpha_T_CH4(g)/H2O(l) -1 CH2T2(g) - CH2T2(g) + CH4(g) = 2CH3T(g) - log_k 0.42596873227228 # log10(8/3) + CH2T2(g) + CH4(g) = 2 CH3T(g) + log_k 0.42596873227228 # log10(8/3) CHT3(g) - CHT3(g) + 2CH4(g) = 3CH3T(g) - log_k 1.20411998265 # log10(16) + CHT3(g) + 2 CH4(g) = 3 CH3T(g) + log_k 1.20411998265 # log10(16) CT4(g) - CT4(g) + 3CH4(g) = 4CH3T(g) - log_k 2.408239965311 # log10(256) + CT4(g) + 3 CH4(g) = 4 CH3T(g) + log_k 2.408239965311 # log10(256) CD3T(g) CD3T(g) + CH4(g) = CHD3(g) + CH3T(g) - log_k 0.602059991327962396 # log10(4) + log_k 0.602059991327962396 # log10(4) CD2T2(g) CD2T2(g) + CH4(g) = CH2D2(g) + CH2T2(g) - log_k 0.7781512503836 # log10(6) + log_k 0.7781512503836 # log10(6) CDT3(g) CDT3(g) + CH4(g) = CHT3(g) + CH3D(g) - log_k 0.602059991327962396 # log10(4) + log_k 0.602059991327962396 # log10(4) [13C]H4(g) [13C]H4(g) + CO2(aq) = [13C]O2(aq) + CH4(g) - -add_logk Log_alpha_13C_CH4(g)/CO2(aq) -1.0 + -add_logk Log_alpha_13C_CH4(g)/CO2(aq) -1 [13C]H3D(g) [13C]H3D(g) + CH4(g) = CH3D(g) + [13C]H4(g) @@ -7056,50 +7060,50 @@ CDT3(g) [13C]D2T2(g) [13C]D2T2(g) + CH4(g) = CD2T2(g) + [13C]H4(g) - + [13C]DT3(g) [13C]DT3(g) + CH4(g) = CDT3(g) + [13C]H4(g) - + [13C]T4(g) [13C]T4(g) + CH4(g) = CT4(g) + [13C]H4(g) - + [14C]H4(g) [14C]H4(g) + CO2(aq) = [14C]O2(aq) + CH4(g) - -add_logk Log_alpha_14C_CH4(g)/CO2(aq) -1.0 - + -add_logk Log_alpha_14C_CH4(g)/CO2(aq) -1 + [14C]H3D(g) [14C]H3D(g) + CH4(g) = CH3D(g) + [14C]H4(g) - + [14C]H2D2(g) [14C]H2D2(g) + CH4(g) = CH2D2(g) + [14C]H4(g) - + [14C]HD3(g) [14C]HD3(g) + CH4(g) = CHD3(g) + [14C]H4(g) [14C]D4(g) [14C]D4(g) + CH4(g) = CD4(g) + [14C]H4(g) - + [14C]H3T(g) [14C]H3T(g) + CH4(g) = CH3T(g) + [14C]H4(g) - + [14C]H2T2(g) [14C]H2T2(g) + CH4(g) = CH2T2(g) + [14C]H4(g) - + [14C]HT3(g) [14C]HT3(g) + CH4(g) = CHT3(g) + [14C]H4(g) - + [14C]T4(g) [14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g) - + [14C]D3T(g) [14C]D3T(g) + CH4(g) = CD3T(g) + [14C]H4(g) - + [14C]D2T2(g) [14C]D2T2(g) + CH4(g) = CD2T2(g) + [14C]H4(g) - + [14C]DT3(g) [14C]DT3(g) + CH4(g) = CDT3(g) + [14C]H4(g) - + [14C]T4(g) [14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g) # @@ -7109,27 +7113,27 @@ CDT3(g) # HDS(g) HDS(g) + H2S(aq) = HDS(aq) + H2S(g) - -add_logk Log_alpha_D_H2S(g)/H2S(aq) -1.0 + -add_logk Log_alpha_D_H2S(g)/H2S(aq) -1 D2S(g) - D2S(g) + H2S(g) = 2HDS(g) - log_k 0.602059991327962396 # log10(4) + D2S(g) + H2S(g) = 2 HDS(g) + log_k 0.602059991327962396 # log10(4) HTS(g) HTS(g) + H2S(aq) = HTS(aq) + H2S(g) - -add_logk Log_alpha_T_H2S(g)/H2S(aq) -1.0 + -add_logk Log_alpha_T_H2S(g)/H2S(aq) -1 T2S(g) - T2S(g) + H2S(g) = 2HTS(g) - log_k 0.602059991327962396 # log10(4) + T2S(g) + H2S(g) = 2 HTS(g) + log_k 0.602059991327962396 # log10(4) DTS(g) DTS(g) + H2S(g) = HDS(g) + HTS(g) - log_k 0.301029995663 # log10(2) + log_k 0.301029995663 # log10(2) H2[34S](g) H2[34S](g) + H2S(aq) = H2[34S](aq) + H2S(g) - -add_logk Log_alpha_34S_H2S(g)/H2S(aq) -1.0 + -add_logk Log_alpha_34S_H2S(g)/H2S(aq) -1 HD[34S](g) HD[34S](g) + H2S(g) = HDS(g) + H2[34S](g) @@ -7151,60 +7155,60 @@ DT[34S](g) # Ca[34S]O4:2H2O Ca[34S]O4:2H2O + SO4-2 = [34S]O4-2 + Gypsum(s) - -add_logk Log_alpha_34S_Gypsum/SO4-2 -1.0 + -add_logk Log_alpha_34S_Gypsum/SO4-2 -1 Ca[34S]O4 Ca[34S]O4 + SO4-2 = [34S]O4-2 + Anhydrite(s) - -add_logk Log_alpha_34S_Anhydrite/SO4-2 -1.0 + -add_logk Log_alpha_34S_Anhydrite/SO4-2 -1 # # Nitrogen phases # Checked September 19, 2006 # N[15N](g) N[15N](g) + N2(aq) = N[15N](aq) + N2(g) - -add_logk Log_alpha_15N_N2(g)/N2(aq) -1.0 + -add_logk Log_alpha_15N_N2(g)/N2(aq) -1 [15N]2(g) - [15N]2(g) + N2(g) = 2N[15N](g) - log_k 0.602059991327962396 # log10(4) + [15N]2(g) + N2(g) = 2 N[15N](g) + log_k 0.602059991327962396 # log10(4) NH2D(g) NH2D(g) + H2O(l) = NH3(g) + HDO(aq) ## symmetry K?? - -add_logk Log_alpha_D_NH3(g)/H2O(l) -1.0 + -add_logk Log_alpha_D_NH3(g)/H2O(l) -1 NHD2(g) - NHD2(g) + NH3(g) = 2NH2D(g) - log_k 0.477121254719 # log10(3) + NHD2(g) + NH3(g) = 2 NH2D(g) + log_k 0.477121254719 # log10(3) ND3(g) - ND3(g) + 2NH3(g) = 3NH2D(g) - -logk 1.431363764158 # log10(27) + ND3(g) + 2 NH3(g) = 3 NH2D(g) + -logk 1.431363764158 # log10(27) NH2T(g) NH2T(g) + H2O(l) = NH3(g) + HTO(aq) ## symmetry K?? - -add_logk Log_alpha_T_NH3(g)/H2O(l) -1.0 + -add_logk Log_alpha_T_NH3(g)/H2O(l) -1 NHT2(g) - NHT2(g) + NH3(g) = 2NH2T(g) - log_k 0.477121254719 # log10(3) + NHT2(g) + NH3(g) = 2 NH2T(g) + log_k 0.477121254719 # log10(3) NT3(g) - NT3(g) + 2NH3(g) = 3NH2T(g) - -logk 1.431363764158 # log10(27) + NT3(g) + 2 NH3(g) = 3 NH2T(g) + -logk 1.431363764158 # log10(27) ND2T(g) ND2T(g) + NH3(g) = NHD2(g) + NH2T(g) - log_k 0.477121254719 # log10(3) + log_k 0.477121254719 # log10(3) NDT2(g) NDT2(g) + NH3(g) = NH2D(g) + NHT2(g) - log_k 0.477121254719 # log10(3) + log_k 0.477121254719 # log10(3) [15N]H3(g) [15N]H3(g) + NH3(aq) = [15N]H3(aq) + NH3(g) - -add_logk Log_alpha_15N_NH3(g)/NH3(aq) -1.0 + -add_logk Log_alpha_15N_NH3(g)/NH3(aq) -1 [15N]H2D(g) [15N]H2D(g) + NH3(g) = NH2D(g) + [15N]H3(g) diff --git a/database/llnl-organics/llnl_organics.dat b/database/llnl-organics/llnl_organics.dat index d88d35d9..491b2c57 100644 --- a/database/llnl-organics/llnl_organics.dat +++ b/database/llnl-organics/llnl_organics.dat @@ -1,22834 +1,22834 @@ -# $Id: llnl.dat 4023 2010-02-09 21:02:42Z dlpark $ -#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at -#Lawrence Livermore National Laboratory, in Geochemist's Workbench -#format. Converted to Phreeqc format by Greg Anderson with help from -#David Parkhurst. A few organic species have been omitted. - -#Delta H of reaction calculated from Delta H of formations given in -#thermo.com.V8.R6.230 (8 Mar 2000). - -#Note that species have various valid temperature ranges, noted in -#the Range parameter. However, Phreeqc at present makes no use of -#this parameter, so it is the user's responsibility to remain in the -#valid temperature range for all the data used. - -#This version is relatively untested. Kindly send comments or -#corrections to Greg Anderson at greg@geology.utoronto.ca. - -LLNL_AQUEOUS_MODEL_PARAMETERS --temperatures - 0.0100 25.0000 60.0000 100.0000 - 150.0000 200.0000 250.0000 300.0000 -#debye huckel a (adh) --dh_a - 0.4939 0.5114 0.5465 0.5995 - 0.6855 0.7994 0.9593 1.2180 -#debye huckel b (bdh) --dh_b - 0.3253 0.3288 0.3346 0.3421 - 0.3525 0.3639 0.3766 0.3925 --bdot - 0.0374 0.0410 0.0438 0.0460 - 0.0470 0.0470 0.0340 0.0000 -#cco2 (coefficients for the Drummond (1981) polynomial) --co2_coefs - -1.0312 0.0012806 - 255.9 0.4445 - -0.001606 -NAMED_EXPRESSIONS -# -# formation of O2 from H2O -# 2H2O = O2 + 4H+ + 4e- -# - Log_K_O2 - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 -# Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 -# Range: 0-300 - - -SOLUTION_MASTER_SPECIES - -#element species alk gfw_formula element_gfw - -Acetate CH3COO- 0.0 CH3COO- 59.0252 -Ag Ag+ 0.0 Ag 107.8682 -Ag(1) Ag+ 0 Ag -Ag(2) Ag+2 0 Ag -Al Al+3 0.0 Al 26.9815 -Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05 -Am Am+3 0.0 Am 243.0000 -Am(+2) Am+2 0.0 Am -Am(+3) Am+3 0.0 Am -Am(+4) Am+4 0.0 Am -Am(+5) AmO2+ 0.0 Am -Am(+6) AmO2+2 0.0 Am -Ar Ar 0.0 Ar 39.948 -As H2AsO4- 0.0 As 74.9216 -As(-3) AsH3 0.0 As -As(+3) H2AsO3- 0.0 As -As(+5) H2AsO4- 0.0 As -Au Au+ 0.0 Au 196.9665 -Au(+1) Au+ 0.0 Au -Au(+3) Au+3 0.0 Au -#B H3BO3 0.0 B 10.811 -B B(OH)3 0.0 B 10.811 -B(3) B(OH)3 0 B -B(-5) BH4- 0 B -Ba Ba+2 0.0 Ba 137.3270 -Be Be+2 0.0 Be 9.0122 -Br Br- 0.0 Br 79.904 -Br(-03) Br3- 0 Br -Br(-1) Br- 0 Br -Br(0) Br2 0 Br -Br(1) BrO- 0 Br -Br(5) BrO3- 0 Br -Br(7) BrO4- 0 Br -C(-4) CH4 0.0 CH4 -C(-3) C2H6 0.0 C2H6 -C(-2.667) C3H8 0 C3H8 -C(-2) C2H4 0.0 C2H4 -C(-1.14) C7H8 0 C7H8 -C(-1) C6H6 0 C6H6 -C(-0.667) C6H5OH 0 C6H5OH -C(-.286) C7H6O2 0 C7H6O2 -C HCO3- 1.0 HCO3 12.0110 -C(+1) C3H7COOH 0 C3H7COOH -C(+2) CO 0 C -C(+4) HCO3- 1.0 HCO3 -Ca Ca+2 0.0 Ca 40.078 -Cyanide Cyanide- 1.0 CN 26. -Cd Cd+2 0.0 Cd 112.411 -Ce Ce+3 0.0 Ce 140.115 -Ce(+2) Ce+2 0.0 Ce -Ce(+3) Ce+3 0.0 Ce -Ce(+4) Ce+4 0.0 Ce -Cl Cl- 0.0 Cl 35.4527 -Cl(-1) Cl- 0 Cl -Cl(1) ClO- 0 Cl -Cl(3) ClO2- 0 Cl -Cl(5) ClO3- 0 Cl -Cl(7) ClO4- 0 Cl -Co Co+2 0.0 Co 58.9332 -Co(+2) Co+2 0.0 Co -Co(+3) Co+3 0.0 Co -Cr CrO4-2 0.0 CrO4-2 51.9961 -Cr(+2) Cr+2 0.0 Cr -Cr(+3) Cr+3 0.0 Cr -Cr(+5) CrO4-3 0.0 Cr -Cr(+6) CrO4-2 0.0 Cr -Cs Cs+ 0.0 Cs 132.9054 -Cu Cu+2 0.0 Cu 63.546 -Cu(+1) Cu+1 0.0 Cu -Cu(+2) Cu+2 0.0 Cu -Dy Dy+3 0.0 Dy 162.50 -Dy(+2) Dy+2 0.0 Dy -Dy(+3) Dy+3 0.0 Dy -E e- 0.0 0.0 0.0 -Er Er+3 0.0 Er 167.26 -Er(+2) Er+2 0.0 Er -Er(+3) Er+3 0.0 Er -#Ethylene C2H4 0.0 C2H4 28.0536 -Eu Eu+3 0.0 Eu 151.965 -Eu(+2) Eu+2 0.0 Eu -Eu(+3) Eu+3 0.0 Eu -F F- 0.0 F 18.9984 -Fe Fe+2 0.0 Fe 55.847 -Fe(+2) Fe+2 0.0 Fe -Fe(+3) Fe+3 -2.0 Fe -Ga Ga+3 0.0 Ga 69.723 -Gd Gd+3 0.0 Gd 157.25 -Gd(+2) Gd+2 0.0 Gd -Gd(+3) Gd+3 0.0 Gd -H H+ -1. H 1.0079 -H(0) H2 0.0 H -H(+1) H+ -1. 0.0 -He He 0.0 He 4.0026 -He(0) He 0.0 He -Hf Hf+4 0.0 Hf 178.49 -Hg Hg+2 0.0 Hg 200.59 -Hg(+1) Hg2+2 0.0 Hg -Hg(+2) Hg+2 0.0 Hg -Ho Ho+3 0.0 Ho 164.9303 -Ho(+2) Ho+2 0.0 Ho -Ho(+3) Ho+3 0.0 Ho -I I- 0.0 I 126.9045 -I(-03) I3- 0 I -I(-1) I- 0.0 I -I(+1) IO- 0.0 I -I(+5) IO3- 0.0 I -I(+7) IO4- 0.0 I -In In+3 0.0 In 114.82 -K K+ 0.0 K 39.0983 -Kr Kr 0.0 Kr 83.80 -Kr(0) Kr 0.0 Kr -La La+3 0.0 La 138.9055 -La(2) La+2 0 La -La(3) La+3 0 La -Li Li+ 0.0 Li 6.9410 -Lu Lu+3 0.0 Lu 174.967 -Mg Mg+2 0.0 Mg 24.305 -Mn Mn+2 0.0 Mn 54.938 -Mn(+2) Mn+2 0.0 Mn -Mn(+3) Mn+3 0.0 Mn -Mn(+6) MnO4-2 0 Mn -Mn(+7) MnO4- 0 Mn -Mo MoO4-2 0.0 Mo 95.94 -N NH3 1.0 N 14.0067 -N(-3) NH3 1.0 N -N(-03) N3- 0.0 N -N(0) N2 0.0 N -N(+3) NO2- 0.0 N -N(+5) NO3- 0.0 N -Na Na+ 0.0 Na 22.9898 -Nd Nd+3 0.0 Nd 144.24 -Nd(+2) Nd+2 0.0 Nd -Nd(+3) Nd+3 0.0 Nd -Ne Ne 0.0 Ne 20.1797 -#Ne(0) Ne 0.0 Ne -Ni Ni+2 0.0 Ni 58.69 -Np Np+4 0.0 Np 237.048 -Np(+3) Np+3 0.0 Np -Np(+4) Np+4 0.0 Np -Np(+5) NpO2+ 0.0 Np -Np(+6) NpO2+2 0.0 Np -O H2O 0.0 O 15.994 -O(-2) H2O 0.0 0.0 -O(0) O2 0.0 O -O_phthalate O_phthalate-2 0 1 1 -P HPO4-2 2.0 P 30.9738 -P(-3) PH4+ 0 P -P(5) HPO4-2 2.0 P -Pb Pb+2 0.0 Pb 207.20 -Pb(+2) Pb+2 0.0 Pb -Pb(+4) Pb+4 0.0 Pb -Pd Pd+2 0.0 Pd 106.42 -Pm Pm+3 0.0 Pm 147.00 -Pm(+2) Pm+2 0.0 Pm -Pm(+3) Pm+3 0.0 Pm -Pr Pr+3 0.0 Pr 140.9076 -Pr(+2) Pr+2 0.0 Pr -Pr(+3) Pr+3 0.0 Pr -Pu Pu+4 0.0 Pu 244.00 -Pu(+3) Pu+3 0.0 Pu -Pu(+4) Pu+4 0.0 Pu -Pu(+5) PuO2+ 0.0 Pu -Pu(+6) PuO2+2 0.0 Pu -Ra Ra+2 0.0 Ra 226.025 -Rb Rb+ 0.0 Rb 85.4678 -Re ReO4- 0.0 Re 186.207 -Rn Rn 0.0 Rn 222.00 -Ru RuO4-2 0.0 Ru 101.07 -Ru(+2) Ru+2 0.0 Ru -Ru(+3) Ru+3 0.0 Ru -Ru(+4) Ru(OH)2+2 0.0 Ru -Ru(+6) RuO4-2 0.0 Ru -Ru(+7) RuO4- 0.0 Ru -Ru(+8) RuO4 0.0 Ru -S SO4-2 0.0 SO4 32.066 -S(-2) HS- 1.0 S -S(+2) S2O3-2 0.0 S -S(+3) S2O4-2 0.0 S -S(+4) SO3-2 0.0 S -S(+5) S2O5-2 0.0 S -S(+6) SO4-2 0.0 SO4 -S(+7) S2O8-2 0.0 S -S(+8) HSO5- 0.0 S -Sb Sb(OH)3 0.0 Sb 121.75 -Sc Sc+3 0.0 Sc 44.9559 -Se SeO3-2 0.0 Se 78.96 -Se(-2) HSe- 0.0 Se -Se(+4) SeO3-2 0.0 Se -Se(+6) SeO4-2 0.0 Se -Si SiO2 0.0 SiO2 28.0855 -Sm Sm+3 0.0 Sm 150.36 -Sm(+2) Sm+2 0.0 Sm -Sm(+3) Sm+3 0.0 Sm -Sn Sn+2 0.0 Sn 118.71 -Sn(+2) Sn+2 0.0 Sn -Sn(+4) Sn+4 0.0 Sn -Sr Sr+2 0.0 Sr 87.62 -Tb Tb+3 0.0 Tb 158.9253 -Tb(+2) Tb+2 0.0 Tb -Tb(+3) Tb+3 0.0 Tb -Tc TcO4- 0.0 Tc 98.00 -Tc(+3) Tc+3 0.0 Tc -Tc(+4) TcO+2 0.0 Tc -Tc(+5) TcO4-3 0.0 Tc -Tc(+6) TcO4-2 0.0 Tc -Tc(+7) TcO4- 0.0 Tc -Thiocyanate Thiocyanate- 0.0 SCN 58. -Th Th+4 0.0 Th 232.0381 -Ti Ti(OH)4 0.0 Ti 47.88 -Tl Tl+ 0.0 Tl 204.3833 -Tl(+1) Tl+ 0.0 Tl -Tl(+3) Tl+3 0.0 Tl -Tm Tm+3 0.0 Tm 168.9342 -Tm(+2) Tm+2 0.0 Tm -Tm(+3) Tm+3 0.0 Tm -U UO2+2 0.0 U 238.0289 -U(+3) U+3 0.0 U -U(+4) U+4 0.0 U -U(+5) UO2+ 0.0 U -U(+6) UO2+2 0.0 U -V VO+2 0.0 V 50.9415 -V(+3) V+3 0.0 V -V(+4) VO+2 0.0 V -V(+5) VO2+ 0.0 V -W WO4-2 0.0 W 183.85 -Xe Xe 0.0 Xe 131.29 -Xe(0) Xe 0.0 Xe -Y Y+3 0.0 Y 88.9059 -Yb Yb+3 0.0 Yb 173.04 -Yb(+2) Yb+2 0.0 Yb -Yb(+3) Yb+3 0.0 Yb -Zn Zn+2 0.0 Zn 65.39 -Zr Zr(OH)2+2 0.0 Zr 91.224 - -SOLUTION_SPECIES - -#HAcetate = HAcetate -# -llnl_gamma 3.0000 -# log_k 0 -# -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate -# Enthalpy of formation: -116.1 kcal/mol -CH3COO- = CH3COO- - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction CH3COO- -# Enthalpy of formation: -116.374 kcal/mol -Ag+ = Ag+ - -llnl_gamma 2.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ -# Enthalpy of formation: 25.275 kcal/mol -Al+3 = Al+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 -# Enthalpy of formation: -128.681 kcal/mol -Am+3 = Am+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 -# Enthalpy of formation: -616.7 kJ/mol -Ar = Ar - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar -# Enthalpy of formation: -2.87 kcal/mol -Au+ = Au+ - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ -# Enthalpy of formation: 47.58 kcal/mol -B(OH)3 = B(OH)3 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 -# Enthalpy of formation: -256.82 kcal/mol -Ba+2 = Ba+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 -# Enthalpy of formation: -128.5 kcal/mol -Be+2 = Be+2 - -llnl_gamma 8.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 -# Enthalpy of formation: -91.5 kcal/mol -Br- = Br- - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- -# Enthalpy of formation: -29.04 kcal/mol -Ca+2 = Ca+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 -# Enthalpy of formation: -129.8 kcal/mol -Cd+2 = Cd+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 -# Enthalpy of formation: -18.14 kcal/mol -Ce+3 = Ce+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 -# Enthalpy of formation: -167.4 kcal/mol -Cl- = Cl- - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- -# Enthalpy of formation: -39.933 kcal/mol -Co+2 = Co+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 -# Enthalpy of formation: -13.9 kcal/mol -CrO4-2 = CrO4-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 -# Enthalpy of formation: -210.6 kcal/mol -Cs+ = Cs+ - -llnl_gamma 2.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ -# Enthalpy of formation: -61.67 kcal/mol -Cu+2 = Cu+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 -# Enthalpy of formation: 15.7 kcal/mol -Dy+3 = Dy+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 -# Enthalpy of formation: -166.5 kcal/mol -e- = e- - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- -# Enthalpy of formation: -0 kJ/mol -Er+3 = Er+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 -# Enthalpy of formation: -168.5 kcal/mol -#Ethylene = Ethylene -# -llnl_gamma 3.0000 -# log_k 0 -# -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene -# Enthalpy of formation: 8.57 kcal/mol -Eu+3 = Eu+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 -# Enthalpy of formation: -144.7 kcal/mol -F- = F- - -llnl_gamma 3.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- -# Enthalpy of formation: -80.15 kcal/mol -Fe+2 = Fe+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 -# Enthalpy of formation: -22.05 kcal/mol -Ga+3 = Ga+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 -# Enthalpy of formation: -50.6 kcal/mol -Gd+3 = Gd+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 -# Enthalpy of formation: -164.2 kcal/mol -H+ = H+ - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ -# Enthalpy of formation: -0 kJ/mol -He = He - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction He -# Enthalpy of formation: -0.15 kcal/mol -H2AsO4- = H2AsO4- - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- -# Enthalpy of formation: -217.39 kcal/mol -HCO3- = HCO3- - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- -# Enthalpy of formation: -164.898 kcal/mol -HPO4-2 = HPO4-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 -# Enthalpy of formation: -308.815 kcal/mol -Hf+4 = Hf+4 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 -# Enthalpy of formation: -0 kcal/mol -Hg+2 = Hg+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 -# Enthalpy of formation: 40.67 kcal/mol -Ho+3 = Ho+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 -# Enthalpy of formation: -169 kcal/mol -I- = I- - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- -# Enthalpy of formation: -13.6 kcal/mol -In+3 = In+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 -# Enthalpy of formation: -25 kcal/mol -K+ = K+ - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ -# Enthalpy of formation: -60.27 kcal/mol -Kr = Kr - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr -# Enthalpy of formation: -3.65 kcal/mol -La+3 = La+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 -# Enthalpy of formation: -169.6 kcal/mol -Li+ = Li+ - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ -# Enthalpy of formation: -66.552 kcal/mol -Lu+3 = Lu+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 -# Enthalpy of formation: -167.9 kcal/mol -Mg+2 = Mg+2 - -llnl_gamma 8.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 -# Enthalpy of formation: -111.367 kcal/mol -Mn+2 = Mn+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 -# Enthalpy of formation: -52.724 kcal/mol -MoO4-2 = MoO4-2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 -# Enthalpy of formation: -238.5 kcal/mol -NH3 = NH3 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 -# Enthalpy of formation: -19.44 kcal/mol -Na+ = Na+ - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ -# Enthalpy of formation: -57.433 kcal/mol -Nd+3 = Nd+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 -# Enthalpy of formation: -166.5 kcal/mol -Ne = Ne - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne -# Enthalpy of formation: -0.87 kcal/mol -Ni+2 = Ni+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 -# Enthalpy of formation: -12.9 kcal/mol -Np+4 = Np+4 - -llnl_gamma 5.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 -# Enthalpy of formation: -556.001 kJ/mol -H2O = H2O - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O -# Enthalpy of formation: -68.317 kcal/mol -O_phthalate-2 = O_phthalate-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 -# Enthalpy of formation: -0 kcal/mol -Pb+2 = Pb+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 -# Enthalpy of formation: 0.22 kcal/mol -Pd+2 = Pd+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 -# Enthalpy of formation: 42.08 kcal/mol -Pm+3 = Pm+3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 -# Enthalpy of formation: -688 kJ/mol -Pr+3 = Pr+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 -# Enthalpy of formation: -168.8 kcal/mol -Pu+4 = Pu+4 - -llnl_gamma 5.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 -# Enthalpy of formation: -535.893 kJ/mol -Ra+2 = Ra+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 -# Enthalpy of formation: -126.1 kcal/mol -Rb+ = Rb+ - -llnl_gamma 2.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ -# Enthalpy of formation: -60.02 kcal/mol -ReO4- = ReO4- - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- -# Enthalpy of formation: -188.2 kcal/mol -Rn = Rn - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn -# Enthalpy of formation: -5 kcal/mol -RuO4-2 = RuO4-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 -# Enthalpy of formation: -457.075 kJ/mol -SO4-2 = SO4-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 -# Enthalpy of formation: -217.4 kcal/mol -Sb(OH)3 = Sb(OH)3 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 -# Enthalpy of formation: -773.789 kJ/mol -Sc+3 = Sc+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 -# Enthalpy of formation: -146.8 kcal/mol -SeO3-2 = SeO3-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 -# Enthalpy of formation: -121.7 kcal/mol -SiO2 = SiO2 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 -# Enthalpy of formation: -209.775 kcal/mol -Sm+3 = Sm+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 -# Enthalpy of formation: -165.2 kcal/mol -Sn+2 = Sn+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 -# Enthalpy of formation: -2.1 kcal/mol -Sr+2 = Sr+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 -# Enthalpy of formation: -131.67 kcal/mol -Tb+3 = Tb+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 -# Enthalpy of formation: -166.9 kcal/mol -TcO4- = TcO4- - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- -# Enthalpy of formation: -716.269 kJ/mol -Th+4 = Th+4 - -llnl_gamma 11.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 -# Enthalpy of formation: -183.8 kcal/mol -Ti(OH)4 = Ti(OH)4 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 -# Enthalpy of formation: -0 kcal/mol -Tl+ = Tl+ - -llnl_gamma 2.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ -# Enthalpy of formation: 1.28 kcal/mol -Tm+3 = Tm+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 -# Enthalpy of formation: -168.5 kcal/mol -UO2+2 = UO2+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 -# Enthalpy of formation: -1019 kJ/mol -VO+2 = VO+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 -# Enthalpy of formation: -116.3 kcal/mol -WO4-2 = WO4-2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 -# Enthalpy of formation: -257.1 kcal/mol -Xe = Xe - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe -# Enthalpy of formation: -4.51 kcal/mol -Y+3 = Y+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 -# Enthalpy of formation: -170.9 kcal/mol -Yb+3 = Yb+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 -# Enthalpy of formation: -160.3 kcal/mol -Zn+2 = Zn+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 -# Enthalpy of formation: -36.66 kcal/mol -Zr(OH)2+2 = Zr(OH)2+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 -# Enthalpy of formation: -260.717 kcal/mol - -2H2O = O2 + 4H+ + 4e- - -CO2_llnl_gamma - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 -# Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 -# -Range: 0-300 - - 1.0000 SO4-- + 1.0000 H+ = HS- +2.0000 O2 - -llnl_gamma 3.5 - log_k -138.3169 - -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- -# Enthalpy of formation: -3.85 kcal/mol - -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005 -# -Range: 0-300 - - .5000 O2 + 2.0000 HS- = S2-- + H2O -#2 HS- = S2-- +2 H+ + 2e- - -llnl_gamma 4.0 - log_k 33.2673 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.21730E+02 -0.12307E-02 0.10098E+05 -0.88813E+01 0.15757E+03 - -mass_balance S(-2)2 -# -Range: 0-300 -# -add_logk Log_K_O2 0.5 - -2.0000 H+ + 2.0000 SO3-- = S2O3-- + O2 + H2O - -llnl_gamma 4.0 - log_k -40.2906 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.77679E+02 0.65761E-01 -0.15438E+05 -0.34651E+02 -0.24092E+03 -# -Range: 0-300 - - 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2 = Ag++ +0.5000 H2O - -llnl_gamma 4.5 - log_k -12.1244 - -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 -# Enthalpy of formation: 64.2 kcal/mol - -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000 -# -Range: 0-300 - - 1.0000 Am+++ + 0.5000 H2O = Am++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -60.3792 - -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 -# Enthalpy of formation: -354.633 kJ/mol - -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002 -# -Range: 0-300 - - 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2 = Am++++ +0.5000 H2O - -llnl_gamma 5.5 - log_k -22.7073 - -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 -# Enthalpy of formation: -406 kJ/mol - -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001 -# -Range: 0-300 - - 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2 = AmO2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.384 - -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ -# Enthalpy of formation: -804.26 kJ/mol - -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005 -# -Range: 0-300 - - 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O = AmO2++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -20.862 - -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 -# Enthalpy of formation: -650.76 kJ/mol - -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002 -# -Range: 0-300 - - 1.0000 H2AsO4- + 1.0000 H+ = AsH3 +2.0000 O2 - -llnl_gamma 3.0 - log_k -155.1907 - -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 -# Enthalpy of formation: 10.968 kcal/mol - -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002 -# -Range: 0-200 - - 2.0000 H+ + 1.0000 Au+ + 0.5000 O2 = Au+++ +1.0000 H2O - -llnl_gamma 5.0 - log_k -4.3506 - -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 -# Enthalpy of formation: 96.93 kcal/mol - -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001 -# -Range: 0-300 - - 1.0000 H2O + 1.0000 B(OH)3 = BH4- +2.0000 O2 +1.0000 H+ - -llnl_gamma 4.0 - log_k -237.1028 - -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- -# Enthalpy of formation: 48.131 kJ/mol - -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003 -# -Range: 0-300 - - 3.0000 Br- + 2.0000 H+ + 0.5000 O2 = Br3- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.0696 - -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- -# Enthalpy of formation: -31.17 kcal/mol - -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000 -# -Range: 0-300 - - 1.0000 Br- + 0.5000 O2 = BrO- - -llnl_gamma 4.0 - log_k -10.9167 - -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- -# Enthalpy of formation: -22.5 kcal/mol - -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001 -# -Range: 0-300 - - 1.5000 O2 + 1.0000 Br- = BrO3- - -llnl_gamma 3.5 - log_k -17.1443 - -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- -# Enthalpy of formation: -16.03 kcal/mol - -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005 -# -Range: 0-300 - - 2.0000 O2 + 1.0000 Br- = BrO4- - -llnl_gamma 4.0 - log_k -33.104 - -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- -# Enthalpy of formation: 3.1 kcal/mol - -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002 -# -Range: 0-300 - -# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 -# -llnl_gamma 3.0 -# log_k -56.0505 -# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- -# # Enthalpy of formation: 36 kcal/mol -# -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002 -# # -Range: 0-300 - -Cyanide- = Cyanide- - log_k 0 - - H+ + HCO3- + H2O = CH4 + 2.0000 O2 - -llnl_gamma 3.0 - log_k -144.1412 - -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 -# Enthalpy of formation: -21.01 kcal/mol - -analytic -0.41698E+02 0.36584E-01 -0.40675E+05 0.93479E+01 -0.63468E+03 -# -Range: 0-300 - - 2.0000 H+ + 2.0000 HCO3- + H2O = C2H6 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -228.6072 - -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.10777E+02 0.72105E-01 -0.67489E+05 -0.13915E+02 -0.10531E+04 -# -Range: 0-300 - - 2.000 H+ + 2.0000 HCO3- = C2H4 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -254.5034 - -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 -# Enthalpy of formation: 24.65 kcal/mol - -analytic -0.30329E+02 0.71187E-01 -0.73140E+05 0.00000E+00 0.00000E+00 -# -Range: 0-300 - - 1.0000 HCO3- + 1.0000 H+ = CO +1.0000 H2O +0.5000 O2 - -llnl_gamma 3.0 - log_k -41.7002 - -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO -# Enthalpy of formation: -28.91 kcal/mol - -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005 -# -Range: 0-300 - - 1.0000 Ce+++ + 0.5000 H2O = Ce++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -83.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2 = Ce++++ +0.5000 H2O - -llnl_gamma 5.5 - log_k -7.9154 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Cl- + 0.5000 O2 = ClO- - -llnl_gamma 4.0 - log_k -15.1014 - -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- -# Enthalpy of formation: -25.6 kcal/mol - -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001 -# -Range: 0-300 - - 1.0000 O2 + 1.0000 Cl- = ClO2- - -llnl_gamma 4.0 - log_k -23.108 - -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- -# Enthalpy of formation: -15.9 kcal/mol - -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005 -# -Range: 0-300 - - 1.5000 O2 + 1.0000 Cl- = ClO3- - -llnl_gamma 3.5 - log_k -17.2608 - -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- -# Enthalpy of formation: -24.85 kcal/mol - -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005 -# -Range: 0-300 - - 2.0000 O2 + 1.0000 Cl- = ClO4- - -llnl_gamma 3.5 - log_k -15.7091 - -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- -# Enthalpy of formation: -30.91 kcal/mol - -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005 -# -Range: 0-300 - - 1.0000 H+ + 1.0000 Co++ + 0.2500 O2 = Co+++ +0.5000 H2O - -llnl_gamma 5.0 - log_k -11.4845 - -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 -# Enthalpy of formation: 22 kcal/mol - -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001 -# -Range: 0-300 - - 4.0000 H+ + 1.0000 CrO4-- = Cr++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 4.5 - log_k -21.6373 - -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 -# Enthalpy of formation: -34.3 kcal/mol - -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002 -# -Range: 0-300 - - 5.0000 H+ + 1.0000 CrO4-- = Cr+++ +2.5000 H2O +0.7500 O2 - -llnl_gamma 9.0 - log_k +8.3842 - -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 -# Enthalpy of formation: -57 kcal/mol - -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001 -# -Range: 0-300 - - 0.5000 H2O + 1.0000 CrO4-- = CrO4--- +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -19.7709 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Cu++ + 0.5000 H2O = Cu+ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -18.7704 - -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ -# Enthalpy of formation: 17.132 kcal/mol - -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002 -# -Range: 0-300 - - 1.0000 Dy+++ + 0.5000 H2O = Dy++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -61.0754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Er+++ + 0.5000 H2O = Er++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -70.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Eu+++ + 0.5000 H2O = Eu++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -27.5115 - -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 -# Enthalpy of formation: -126.1 kcal/mol - -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005 -# -Range: 0-300 - - 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2 = Fe+++ +0.5000 H2O - -llnl_gamma 9.0 - log_k +8.4899 - -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 -# Enthalpy of formation: -11.85 kcal/mol - -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001 -# -Range: 0-300 - - 1.0000 Gd+++ + 0.5000 H2O = Gd++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -84.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 H2O = H2 +0.5000 O2 - -CO2_llnl_gamma - log_k -46.1066 - -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 -# Enthalpy of formation: -1 kcal/mol - -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005 -# -Range: 0-300 - - 1.0000 H2AsO4- = H2AsO3- +0.5000 O2 - -llnl_gamma 4.0 - log_k -30.5349 - -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- -# Enthalpy of formation: -170.84 kcal/mol - -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005 -# -Range: 0-300 - - 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2 = HSO5- - -llnl_gamma 4.0 - log_k -17.2865 - -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- -# Enthalpy of formation: -185.38 kcal/mol - -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002 -# -Range: 0-300 - - 1.0000 SeO3-- + 1.0000 H+ = HSe- +1.5000 O2 - -llnl_gamma 4.0 - log_k -76.8418 - -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- -# Enthalpy of formation: 3.8 kcal/mol - -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005 -# -Range: 0-300 - - 2.0000 Hg++ + 1.0000 H2O = Hg2++ +2.0000 H+ +0.5000 O2 - -llnl_gamma 4.0 - log_k -12.208 - -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 -# Enthalpy of formation: 39.87 kcal/mol - -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001 -# -Range: 0-300 - - 1.0000 Ho+++ + 0.5000 H2O = Ho++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -67.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 -# Enthalpy of formation: -0 kcal/mol - - 3.0000 I- + 2.0000 H+ + 0.5000 O2 = I3- +1.0000 H2O - -llnl_gamma 4.0 - log_k +24.7278 - -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- -# Enthalpy of formation: -12.3 kcal/mol - -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001 -# -Range: 0-300 - - 1.0000 I- + 0.5000 O2 = IO- - -llnl_gamma 4.0 - log_k -0.9038 - -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- -# Enthalpy of formation: -25.7 kcal/mol - -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005 -# -Range: 0-300 - - 1.5000 O2 + 1.0000 I- = IO3- - -llnl_gamma 4.0 - log_k +17.6809 - -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- -# Enthalpy of formation: -52.9 kcal/mol - -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005 -# -Range: 0-300 - - 2.0000 O2 + 1.0000 I- = IO4- - -llnl_gamma 3.5 - log_k +6.9621 - -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- -# Enthalpy of formation: -36.2 kcal/mol - -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005 -# -Range: 0-300 - - 1.0000 La+++ + 0.5000 H2O = La++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -72.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2 = Mn+++ +0.5000 H2O - -llnl_gamma 5.0 - log_k -4.0811 - -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 -# Enthalpy of formation: -34.895 kcal/mol - -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001 -# -Range: 0-300 - - 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++ = MnO4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.4146 - -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 -# Enthalpy of formation: -156 kcal/mol - -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002 -# -Range: 0-300 - - 2.0000 NH3 + 1.5000 O2 = N2 +3.0000 H2O - -llnl_gamma 3.0 - log_k +116.4609 - -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 -# Enthalpy of formation: -2.495 kcal/mol - -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005 -# -Range: 0-300 - - 3.0000 NH3 + 2.0000 O2 = N3- +4.0000 H2O +1.0000 H+ - -llnl_gamma 4.0 - log_k +96.9680 - -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- -# Enthalpy of formation: 275.14 kJ/mol - -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005 -# -Range: 0-300 - - 1.5000 O2 + 1.0000 NH3 = NO2- +1.0000 H+ +1.0000 H2O - -llnl_gamma 3.0 - log_k +46.8653 - -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- -# Enthalpy of formation: -25 kcal/mol - -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004 -# -Range: 0-300 - - 2.0000 O2 + 1.0000 NH3 = NO3- +1.0000 H+ +1.0000 H2O - -llnl_gamma 3.0 - log_k +62.1001 - -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- -# Enthalpy of formation: -49.429 kcal/mol - -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005 -# -Range: 0-300 - - 1.0000 Nd+++ + 0.5000 H2O = Nd++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -64.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Np++++ + 0.5000 H2O = Np+++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 5.0 - log_k -19.0131 - -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 -# Enthalpy of formation: -527.1 kJ/mol - -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002 -# -Range: 0-300 - - 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2 = NpO2+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +10.5928 - -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ -# Enthalpy of formation: -977.991 kJ/mol - -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005 -# -Range: 0-300 - - 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2 = NpO2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +11.2107 - -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 -# Enthalpy of formation: -860.478 kJ/mol - -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005 -# -Range: 0-300 - - 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2 = Pb++++ +1.0000 H2O - -llnl_gamma 5.5 - log_k -14.1802 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Pm+++ + 0.5000 H2O = Pm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -65.2754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Pr+++ + 0.5000 H2O = Pr++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -79.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Pu++++ + 0.5000 H2O = Pu+++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 5.0 - log_k -4.5071 - -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 -# Enthalpy of formation: -591.552 kJ/mol - -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004 -# -Range: 0-300 - - 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2 = PuO2+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +2.9369 - -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ -# Enthalpy of formation: -914.183 kJ/mol - -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005 -# -Range: 0-300 - - 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2 = PuO2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +8.1273 - -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 -# Enthalpy of formation: -821.578 kJ/mol - -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005 -# -Range: 0-300 - - 4.0000 H+ + 1.0000 RuO4-- = Ru(OH)2++ +1.0000 H2O +0.5000 O2 - -llnl_gamma 4.5 - log_k +25.2470 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 -# Enthalpy of formation: -0 kcal/mol - - 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 4.5 - log_k +0.1610 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 -# Enthalpy of formation: -0 kcal/mol - - 5.0000 H+ + 1.0000 RuO4-- = Ru+++ +2.5000 H2O +0.7500 O2 - -llnl_gamma 5.0 - log_k +17.6149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 -# Enthalpy of formation: -0 kcal/mol - - 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2 = RuO4 +1.0000 H2O - -llnl_gamma 3.0 - log_k +16.2672 - -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 -# Enthalpy of formation: -238.142 kJ/mol - -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001 -# -Range: 0-200 - - 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2 = RuO4- +0.5000 H2O - -llnl_gamma 4.0 - log_k +11.6024 - -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- -# Enthalpy of formation: -333.389 kJ/mol - -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001 -# -Range: 0-300 - - 2.0000 H+ + 2.0000 SO3-- = S2O4-- + .500 O2 + H2O - -llnl_gamma 5.0 -# log_k -25.2075 - log_k -25.2076 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 -# Enthalpy of formation: -0 kcal/mol -# -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 - -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 -# changed 3/23/04, corrected to supcrt temperature dependence, GMA -# -Range: 0-300 - -# 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O -# H2O = .5 O2 + 2H+ + 2e- -2SO3-- = S2O6-- + 2e- - -llnl_gamma 4.0 - log_k 41.8289 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.14458E+03 0.61449E-01 0.71877E+04 -0.58657E+02 0.11211E+03 -# -Range: 0-300 - -add_logk Log_K_O2 0.5 - - - 2.0000 SO3-- + 1.500 O2 + 2.0000 H+ = S2O8-- + H2O - -llnl_gamma 4.0 - log_k 70.7489 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.18394E+03 0.60414E-01 0.13864E+05 -0.71804E+02 0.21628E+03 -# -Range: 0-300 - -O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O -# 2H2O = O2 + 4H+ + 4e- -#3HS- = S3-- + 3H+ + 4e- - -llnl_gamma 4.0 - log_k 79.3915 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 -# Enthalpy of formation: -0 kcal/mol - -analytic -0.51626E+02 0.70208E-02 0.31797E+05 0.11927E+02 -0.64249E+06 - -mass_balance S(-2)3 -# -Range: 0-300 -# -add_logk Log_K_O2 1.0 - -# 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O -# .5 O2 + 2H+ + 2e- = H2O -3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O - -llnl_gamma 4.0 - log_k -6.2316 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.23664E+03 0.12702E+00 -0.10110E+05 -0.99715E+02 -0.15783E+03 -# -Range: 0-300 - -add_logk Log_K_O2 -0.5 - -1.5000 O2 + 2.0000 H+ + 4.0000 HS- = S4-- + 3.0000 H2O -#4 HS- = S4-- + 4H+ + 6e- - -llnl_gamma 4.0 - log_k 125.2958 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.20875E+03 0.58133E-01 0.33278E+05 -0.85833E+02 0.51921E+03 - -mass_balance S(-2)4 -# -Range: 0-300 -# -add_logk Log_K_O2 1.5 - -# 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O -4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O - -llnl_gamma 4.0 - log_k -38.3859 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.32239E+03 0.19555E+00 -0.23617E+05 -0.13729E+03 -0.36862E+03 -# -Range: 0-300 - -add_logk Log_K_O2 -1.5 - -2.0000 O2 + 3.0000 H+ + 5.0000 HS- = S5-- + 4.0000 H2O -#5 HS- = S5-- + 5H+ + 8e- - -llnl_gamma 4.0 - log_k 170.9802 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.30329E+03 0.88033E-01 0.44739E+05 -0.12471E+03 0.69803E+03 - -mass_balance S(-2)5 -# -Range: 0-300 -# -add_logk Log_K_O2 2 - -# 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O -# 2.5O2 + 10 H+ + 10e- = 5H2O -5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O - -llnl_gamma 4.0 - log_k -99.4206 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.42074E+03 0.25833E+00 -0.43878E+05 -0.18178E+03 -0.68480E+03 -# -Range: 0-300 - -add_logk Log_K_O2 -2.5 - -# 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O -# -llnl_gamma 3.5 -# log_k 3.0070 -# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- -## Enthalpy of formation: -0 kcal/mol -# -analytic 0.16539E+03 0.49623E-01 -0.44624E+04 -0.65544E+02 -0.69680E+02 -## -Range: 0-300 - -Thiocyanate- = Thiocyanate- - log_k 0.0 - - 1.0000 SO4-- = SO3-- +0.5000 O2 - -llnl_gamma 4.5 - log_k -46.6244 - -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 -# Enthalpy of formation: -151.9 kcal/mol - -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002 -# -Range: 0-300 - -1.0000 HSe- = Se-- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -14.9534 - -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 1.0244e+002 3.1346e-002 -5.4190e+003 -4.3871e+001 -8.4589e+001 -# -Range: 0-300 - - 1.0000 SeO3-- + 0.5000 O2 = SeO4-- - -llnl_gamma 4.0 - log_k +13.9836 - -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 -# Enthalpy of formation: -143.2 kcal/mol - -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005 -# -Range: 0-300 - - 1.0000 Sm+++ + 0.5000 H2O = Sm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -47.9624 - -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 -# Enthalpy of formation: -120.5 kcal/mol - -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004 -# -Range: 0-300 - - 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2 = Sn++++ +1.0000 H2O - -llnl_gamma 11.0 - log_k +37.7020 - -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 -# Enthalpy of formation: 7.229 kcal/mol - -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002 -# -Range: 0-300 - - 1.0000 Tb+++ + 0.5000 H2O = Tb++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -78.7754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 -# Enthalpy of formation: -0 kcal/mol - - 4.0000 H+ + 1.0000 TcO4- = Tc+++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 5.0 - log_k -47.614 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 -# Enthalpy of formation: -0 kcal/mol - - 3.0000 H+ + 1.0000 TcO4- = TcO++ +1.5000 H2O +0.7500 O2 - -llnl_gamma 4.5 - log_k -31.5059 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 TcO4- + 0.5000 H2O = TcO4-- +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -31.8197 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 TcO4- + 1.0000 H2O = TcO4--- +2.0000 H+ +0.5000 O2 - -llnl_gamma 4.0 - log_k -63.2889 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 -# Enthalpy of formation: -0 kcal/mol - - 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2 = Tl+++ +1.0000 H2O - -llnl_gamma 5.0 - log_k -0.2751 - -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 -# Enthalpy of formation: 47 kcal/mol - -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001 -# -Range: 0-300 - - 1.0000 Tm+++ + 0.5000 H2O = Tm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -58.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 UO2++ + 1.0000 H+ = U+++ +0.7500 O2 +0.5000 H2O - -llnl_gamma 5.0 - log_k -64.8028 - -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 -# Enthalpy of formation: -489.1 kJ/mol - -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005 -# -Range: 0-300 - - 2.0000 H+ + 1.0000 UO2++ = U++++ +1.0000 H2O +0.5000 O2 - -llnl_gamma 5.5 - log_k -33.9491 - -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 -# Enthalpy of formation: -591.2 kJ/mol - -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005 -# -Range: 0-300 - - 1.0000 UO2++ + 0.5000 H2O = UO2+ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -20.0169 - -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ -# Enthalpy of formation: -1025.13 kJ/mol - -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002 -# -Range: 0-300 - - 1.0000 VO++ + 1.0000 H+ = V+++ +0.5000 H2O +0.2500 O2 - -llnl_gamma 5.0 - log_k -15.7191 - -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 -# Enthalpy of formation: -62.39 kcal/mol - -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001 -# -Range: 0-300 - - 1.0000 VO++ + 0.5000 H2O + 0.2500 O2 = VO2+ +1.0000 H+ - -llnl_gamma 4.0 - log_k +4.5774 - -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ -# Enthalpy of formation: -155.3 kcal/mol - -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001 -# -Range: 0-300 - - 1.0000 VO2+ + 2.0000 H2O = VO4--- +4.0000 H+ - -llnl_gamma 4.0 - log_k -28.4475 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Yb+++ + 0.5000 H2O = Yb++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -39.4595 - -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 -# Enthalpy of formation: -126.8 kcal/mol - -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004 -# -Range: 0-300 - - 2.0000 H+ + 1.0000 Zr(OH)2++ = Zr++++ +2.0000 H2O - -llnl_gamma 11.0 - log_k +0.2385 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 -# Enthalpy of formation: -0 kcal/mol - -4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3 = (NH4)2Sb2S4 +6.0000 H2O - -llnl_gamma 3.0 - log_k +67.6490 - -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 -# Enthalpy of formation: -484.321 kJ/mol - -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002 -# -Range: 0-200 - -2.0000 NpO2++ + 2.0000 H2O = (NpO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -6.4 - -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 -# Enthalpy of formation: -537.092 kcal/mol - -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001 -# -Range: 25-150 - -5.0000 H2O + 3.0000 NpO2++ = (NpO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.5 - -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ -# Enthalpy of formation: -931.717 kcal/mol - -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002 -# -Range: 25-150 - -2.0000 PuO2++ + 2.0000 H2O = (PuO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -8.2626 - -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 -# Enthalpy of formation: -2156.97 kJ/mol - -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001 -# -Range: 0-300 - -5.0000 H2O + 3.0000 PuO2++ = (PuO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -21.655 - -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ -# Enthalpy of formation: -3754.31 kJ/mol - -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002 -# -Range: 0-300 - -4.0000 H2O + 2.0000 TcO++ = (TcO(OH)2)2 +4.0000 H+ - -llnl_gamma 3.0 - log_k -0.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 -# Enthalpy of formation: -0 kcal/mol - -12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3- = (UO2)11(CO3)6(OH)12-2 +18.0000 H+ - -llnl_gamma 4.0 - log_k -25.7347 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 UO2++ + 2.0000 H2O = (UO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -5.6346 - -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 -# Enthalpy of formation: -2572.06 kJ/mol - -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001 -# -Range: 0-300 - -3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3- = (UO2)2CO3(OH)3- +4.0000 H+ - -llnl_gamma 4.0 - log_k -11.2229 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- -# Enthalpy of formation: -0 kcal/mol - -2.0000 UO2++ + 1.0000 H2O = (UO2)2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -2.7072 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 -# Enthalpy of formation: -0 kcal/mol - -6.0000 HCO3- + 3.0000 UO2++ = (UO2)3(CO3)6-6 +6.0000 H+ - -llnl_gamma 4.0 - log_k -8.0601 - -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 -# Enthalpy of formation: -7171.08 kJ/mol - -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002 -# -Range: 0-300 - -4.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)4++ +4.0000 H+ - -llnl_gamma 4.5 - log_k -11.929 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 -# Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -15.5862 - -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ -# Enthalpy of formation: -4389.09 kJ/mol - -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002 -# -Range: 0-300 - -4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3- = (UO2)3(OH)5CO2+ +4.0000 H+ - -llnl_gamma 4.0 - log_k -9.6194 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ -# Enthalpy of formation: -0 kcal/mol - -7.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)7- +7.0000 H+ - -llnl_gamma 4.0 - log_k -31.0508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- -# Enthalpy of formation: -0 kcal/mol - -3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3- = (UO2)3O(OH)2(HCO3)+ +4.0000 H+ - -llnl_gamma 4.0 - log_k -9.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ -# Enthalpy of formation: -0 kcal/mol - -7.0000 H2O + 4.0000 UO2++ = (UO2)4(OH)7+ +7.0000 H+ - -llnl_gamma 4.0 - log_k -21.9508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 VO++ + 2.0000 H2O = (VO)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -6.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 -# Enthalpy of formation: -0 kcal/mol - -CH3COO- + H+ = CH3COOH - -llnl_gamma 4.5 - log_k 4.7572 - -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COOH -# Enthalpy of formation: -0 kcal/mol - -analytic 0.96597E+02 0.34535E-01 -0.19753E+04 -0.38593E+02 -0.30850E+02 -# -Range: 0-300 - -H+ + 2.000 HCO3- = CH3COO- + 2.0000 O2 - -llnl_gamma 4.5 - log_k -146.7494 - -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COO- -# Enthalpy of formation: -0 kcal/mol - -analytic -1.3108E+03 -2.3248E-01 -4.5380E+01 4.9843E+02 6.5945E-01 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ag+ = Ag(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.8716 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- -# Enthalpy of formation: -0 kcal/mol - -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.5062 - -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 -# Enthalpy of formation: -304.2 kcal/mol - -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001 -# -Range: 0-300 - -1.0000 Ag+ + 1.0000 CH3COOH = AgCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.0264 - -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate -# Enthalpy of formation: -91.65 kcal/mol - -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ag+ = AgCO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.6416 - -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- -# Enthalpy of formation: -141.6 kcal/mol - -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000 -# -Range: 0-300 - -1.0000 Cl- + 1.0000 Ag+ = AgCl - -llnl_gamma 3.0 - log_k +3.2971 - -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl -# Enthalpy of formation: -18.27 kcal/mol - -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ag+ = AgCl2- - -llnl_gamma 4.0 - log_k +5.2989 - -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- -# Enthalpy of formation: -61.13 kcal/mol - -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Ag+ = AgCl3-- - -llnl_gamma 4.0 - log_k +5.1310 - -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 -# Enthalpy of formation: -105.94 kcal/mol - -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Ag+ = AgCl4--- - -llnl_gamma 4.0 - log_k +3.8050 - -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 -# Enthalpy of formation: -142.22 kcal/mol - -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005 -# -Range: 0-300 - -1.0000 F- + 1.0000 Ag+ = AgF - -llnl_gamma 3.0 - log_k -0.1668 - -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF -# Enthalpy of formation: -238.895 kJ/mol - -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001 -# -Range: 0-200 - -1.0000 NO3- + 1.0000 Ag+ = AgNO3 - -llnl_gamma 3.0 - log_k -0.1979 - -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 -# Enthalpy of formation: -23.09 kcal/mol - -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Al+++ = Al(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.595 - -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ -# Enthalpy of formation: -372.08 kcal/mol - -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Al+++ = Al(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.5945 - -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ -# Enthalpy of formation: -241.825 kcal/mol - -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 -# -Range: 0-300 - -2.0000 SO4-- + 1.0000 Al+++ = Al(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -28.0000 H2O + 13.0000 Al+++ = Al13O4(OH)24+7 +32.0000 H+ - -llnl_gamma 6.0 - log_k -98.73 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Al+++ = Al2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -7.6902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Al+++ = Al3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -13.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Al+++ + 1.0000 CH3COOH = AlCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.6923 - -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 -# Enthalpy of formation: -249.13 kcal/mol - -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005 -# -Range: 0-300 - -1.0000 F- + 1.0000 Al+++ = AlF++ - -llnl_gamma 4.5 - log_k +7.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Al+++ = AlF2+ - -llnl_gamma 4.0 - log_k +12.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Al+++ = AlF3 - -llnl_gamma 3.0 - log_k +16.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Al+++ = AlF4- - -llnl_gamma 4.0 - log_k +19.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++ = AlH2PO4++ - -llnl_gamma 4.5 - log_k +3.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Al+++ = AlHPO4+ - -llnl_gamma 4.0 - log_k +7.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Al+++ = AlO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -22.8833 - -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- -# Enthalpy of formation: -222.079 kcal/mol - -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Al+++ = AlOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -4.9571 - -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 -# Enthalpy of formation: -185.096 kcal/mol - -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 Al+++ = AlSO4+ - -llnl_gamma 4.0 - log_k +3.0100 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 Am+++ = Am(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.3868 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 Am+++ = Am(CO3)3--- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.8302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 -# Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 Am++++ = Am(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -12.409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Am+++ = Am(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -14.1145 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Am+++ = Am(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Am+++ = Am(SO4)2- - -llnl_gamma 4.0 - log_k +5.2407 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Am+++ = AmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.5434 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cl- + 1.0000 Am+++ = AmCl++ - -llnl_gamma 4.5 - log_k +1.0374 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 F- + 1.0000 Am+++ = AmF++ - -llnl_gamma 4.5 - log_k +3.3601 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Am+++ = AmF2+ - -llnl_gamma 4.0 - log_k +5.7204 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++ = AmH2PO4++ - -llnl_gamma 4.5 - log_k +11.4119 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 N3- + 1.0000 Am+++ = AmN3++ - -llnl_gamma 4.5 - log_k +1.6699 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Am+++ = AmNO3++ - -llnl_gamma 4.5 - log_k +1.3104 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Am+++ = AmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -6.4072 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Am+++ = AmSO4+ - -llnl_gamma 4.0 - log_k +3.7703 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO3- + 1.0000 H+ = As(OH)3 - -llnl_gamma 3.0 - log_k +9.2048 - -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 -# Enthalpy of formation: -742.2 kJ/mol - -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001 -# -Range: 0-200 - -1.0000 H2AsO3- = AsO2- +1.0000 H2O - -llnl_gamma 4.0 - log_k 0.0111 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- -# Enthalpy of formation: -0 kcal/mol - -analytic -2.1509e+001 -1.7680e-002 -1.9261e+001 1.0841e+001 -2.9404e-001 -# -Range: 0-300 - -1.0000 H2AsO3- = AsO2OH-- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.0171 - -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 -# Enthalpy of formation: -164.742 kcal/mol - -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002 -# -Range: 0-300 - -1.0000 H2AsO4- + 1.0000 F- = AsO3F-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +40.2451 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO4- = AsO4--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.3604 - -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 -# Enthalpy of formation: -888.14 kJ/mol - -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Au+ = Au(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.0013 - -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(CH3COO)2- -# Enthalpy of formation: -186.75 kcal/mol - -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002 -# -Range: 0-300 - -1.0000 Au+ + 1.0000 CH3COOH = AuCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.3174 - -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuCH3COO -# Enthalpy of formation: -68.31 kcal/mol - -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005 -# -Range: 0-300 - -2.0000 B(OH)3 = B2O(OH)5- +1.0000 H+ - -llnl_gamma 4.0 - log_k -18.6851 - -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3 = BF2(OH)2- +1.0000 H2O - -llnl_gamma 4.0 - log_k +6.6174 - -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3 = BF3OH- +2.0000 H2O - -llnl_gamma 4.0 - log_k +13.1908 - -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- -# Enthalpy of formation: -403.317 kcal/mol - -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002 -# -Range: 0-300 - -4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3 = BF4- +3.0000 H2O - -llnl_gamma 4.0 - log_k +18.0049 - -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- -# Enthalpy of formation: -376.4 kcal/mol - -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001 -# -Range: 0-300 - -1.0000 B(OH)3 = BO2- +1.0000 H+ +1.0000 H2O - -llnl_gamma 4.0 - log_k -9.2449 - -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- -# Enthalpy of formation: -184.6 kcal/mol - -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ba++ = Ba(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -8.0118 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(CH3COO)2 -# Enthalpy of formation: -358.01 kcal/mol - -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005 -# -Range: 0-300 - -1.0000 O_phthalate-2 + 1.0000 Ba++ = Ba(O_phthalate) - -llnl_gamma 3.0 - log_k +2.3300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3 = BaB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.8012 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ba++ + 1.0000 CH3COOH = BaCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7677 - -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaCH3COO+ -# Enthalpy of formation: -242.85 kcal/mol - -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ba++ = BaCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.6834 - -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 -# Enthalpy of formation: -285.85 kcal/mol - -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 -# -Range: 0-300 - -1.0000 Cl- + 1.0000 Ba++ = BaCl+ - -llnl_gamma 4.0 - log_k -0.4977 - -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ -# Enthalpy of formation: -165.77 kcal/mol - -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 -# -Range: 0-300 - -1.0000 F- + 1.0000 Ba++ = BaF+ - -llnl_gamma 4.0 - log_k -0.1833 - -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ -# Enthalpy of formation: -206.51 kcal/mol - -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 -# -Range: 0-300 - -1.0000 NO3- + 1.0000 Ba++ = BaNO3+ - -llnl_gamma 4.0 - log_k +0.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ba++ = BaOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -13.47 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Be++ = Be(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.8023 - -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(CH3COO)2 -# Enthalpy of formation: -336.23 kcal/mol - -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005 -# -Range: 0-300 - -1.0000 Be++ + 1.0000 CH3COOH = BeCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.1079 - -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeCH3COO+ -# Enthalpy of formation: -213.04 kcal/mol - -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Be++ = BeO2-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.161 - -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 -# Enthalpy of formation: -189 kcal/mol - -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002 -# -Range: 0-300 - -2.0000 H+ + 2.0000 Br- + 0.5000 O2 = Br2 +1.0000 H2O - -llnl_gamma 3.0 - log_k +5.6834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 H+ = CO2 +1.0000 H2O - -CO2_llnl_gamma - log_k +6.3447 - -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 -# Enthalpy of formation: -98.9 kcal/mol - -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001 -# -Range: 0-300 - -1.0000 HCO3- = CO3-- +1.0000 H+ - -llnl_gamma 4.5 - log_k -10.3288 - -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 -# Enthalpy of formation: -161.385 kcal/mol - -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ca++ = Ca(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.3814 - -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(CH3COO)2 -# Enthalpy of formation: -362.65 kcal/mol - -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005 -# -Range: 0-300 - -1.0000 O_phthalate-2 + 1.0000 Ca++ = Ca(O_phthalate) - -llnl_gamma 3.0 - log_k +2.4200 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3 = CaB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.4222 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ca++ + 1.0000 CH3COOH = CaCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8263 - -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaCH3COO+ -# Enthalpy of formation: -245.62 kcal/mol - -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ca++ = CaCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.0017 - -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 -# Enthalpy of formation: -287.39 kcal/mol - -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002 -# -Range: 0-300 - -1.0000 Cl- + 1.0000 Ca++ = CaCl+ - -llnl_gamma 4.0 - log_k -0.6956 - -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ -# Enthalpy of formation: -169.25 kcal/mol - -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ca++ = CaCl2 - -llnl_gamma 3.0 - log_k -0.6436 - -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 -# Enthalpy of formation: -211.06 kcal/mol - -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001 -# -Range: 0-300 - -1.0000 F- + 1.0000 Ca++ = CaF+ - -llnl_gamma 4.0 - log_k +0.6817 - -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ -# Enthalpy of formation: -208.6 kcal/mol - -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++ = CaH2PO4+ - -llnl_gamma 4.0 - log_k +1.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Ca++ = CaHCO3+ - -llnl_gamma 4.0 - log_k +1.0467 - -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ -# Enthalpy of formation: -294.35 kcal/mol - -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Ca++ = CaHPO4 - -llnl_gamma 3.0 - log_k +2.7400 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Ca++ = CaNO3+ - -llnl_gamma 4.0 - log_k +0.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ca++ = CaOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -12.85 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ca++ = CaP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.0537 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Ca++ = CaPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.8618 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ca++ = CaSO4 - -llnl_gamma 3.0 - log_k +2.1111 - -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 -# Enthalpy of formation: -345.9 kcal/mol - -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.3625 - -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)2 -# Enthalpy of formation: -254.52 kcal/mol - -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.8558 - -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)3- -# Enthalpy of formation: -376.01 kcal/mol - -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006 -# -Range: 0-300 - -4.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -16.9163 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CH3COO)4-2 -# Enthalpy of formation: -0 kcal/mol - - 2.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)2 - -llnl_gamma 3.0 - log_k +10.3551 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 - # Enthalpy of formation: -0 kcal/mol - - 3.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)3- - -llnl_gamma 4.0 - log_k +14.8191 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- - # Enthalpy of formation: -0 kcal/mol - - 4.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)4-- - -llnl_gamma 4.0 - log_k +18.2670 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 - # Enthalpy of formation: -0 kcal/mol - - -2.0000 HCO3- + 1.0000 Cd++ = Cd(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -14.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 N3- + 1.0000 Cd++ = Cd(N3)2 - -llnl_gamma 0.0 - log_k +2.4606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 N3- + 1.0000 Cd++ = Cd(N3)3- - -llnl_gamma 4.0 - log_k +3.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 N3- + 1.0000 Cd++ = Cd(N3)4-- - -llnl_gamma 4.0 - log_k +3.4942 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NH3 + 1.0000 Cd++ = Cd(NH3)++ - -llnl_gamma 4.5 - log_k +2.5295 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Cd++ = Cd(NH3)2++ - -llnl_gamma 4.5 - log_k +4.8760 - -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 -# Enthalpy of formation: -266.225 kJ/mol - -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001 -# -Range: 0-300 - -4.0000 NH3 + 1.0000 Cd++ = Cd(NH3)4++ - -llnl_gamma 4.5 - log_k +7.2914 - -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 -# Enthalpy of formation: -450.314 kJ/mol - -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Cd++ = Cd(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -20.3402 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Cd++ = Cd(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -33.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Cd++ = Cd(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -47.3303 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++ = Cd(OH)Cl +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.4328 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl -# Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.8649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)3- - -llnl_gamma 4.0 - log_k +1.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cd++ + 1.0000 H2O = Cd2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -9.3851 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 4.0000 Cd++ = Cd4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -362.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cd++ + 1.0000 Br- = CdBr+ - -llnl_gamma 4.0 - log_k +2.1424 - -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ -# Enthalpy of formation: -200.757 kJ/mol - -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001 -# -Range: 0-300 - -2.0000 Br- + 1.0000 Cd++ = CdBr2 - -llnl_gamma 3.0 - log_k +2.8614 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Cd++ = CdBr3- - -llnl_gamma 4.0 - log_k +3.0968 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cd++ + 1.0000 CH3COOH = CdCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.8294 - -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdCH3COO+ -# Enthalpy of formation: -135.92 kcal/mol - -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005 -# -Range: 0-300 - -1.0000 Cd++ + 1.0000 Cyanide- = CdCyanide+ - -llnl_gamma 4.0 - log_k +5.3129 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Cd++ = CdCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.3288 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cl- + 1.0000 Cd++ = CdCl+ - -llnl_gamma 4.0 - log_k +2.7059 - -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ -# Enthalpy of formation: -240.639 kJ/mol -2.0000 Cl- + 1.0000 Cd++ = CdCl2 - -llnl_gamma 3.0 - log_k +3.3384 - -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 -# Enthalpy of formation: -404.931 kJ/mol - -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001 -# -Range: 0-200 - -3.0000 Cl- + 1.0000 Cd++ = CdCl3- - -llnl_gamma 4.0 - log_k +2.7112 - -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- -# Enthalpy of formation: -561.198 kJ/mol - -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Cd++ = CdHCO3+ - -llnl_gamma 4.0 - log_k +1.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 I- + 1.0000 Cd++ = CdI+ - -llnl_gamma 4.0 - log_k +2.0710 - -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ -# Enthalpy of formation: -141.826 kJ/mol - -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001 -# -Range: 0-300 - -2.0000 I- + 1.0000 Cd++ = CdI2 - -llnl_gamma 3.0 - log_k +3.4685 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Cd++ = CdI3- - -llnl_gamma 4.0 - log_k +4.5506 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Cd++ = CdI4-- - -llnl_gamma 4.0 - log_k +5.3524 - -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 -# Enthalpy of formation: -342.364 kJ/mol - -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002 -# -Range: 0-300 - -1.0000 N3- + 1.0000 Cd++ = CdN3+ - -llnl_gamma 4.0 - log_k +1.4970 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Cd++ = CdNO2+ - -llnl_gamma 4.0 - log_k +2.3700 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cd++ = CdOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -10.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Cd++ = CdP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +4.8094 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Thiocyanate- + 1.0000 Cd++ = CdThiocyanate+ - -llnl_gamma 4.0 - log_k +1.3218 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Cd++ = CdSO4 - -llnl_gamma 3.0 - log_k +0.0028 - -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 -# Enthalpy of formation: -985.295 kJ/mol - -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000 -# -Range: 0-200 - -1.0000 SeO4-- + 1.0000 Cd++ = CdSeO4 - -llnl_gamma 3.0 - log_k +2.2700 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.8159 - -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)2+ -# Enthalpy of formation: -405.09 kcal/mol - -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.151 - -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)3 -# Enthalpy of formation: -524.96 kcal/mol - -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Ce+++ = Ce(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ce+++ = Ce(HPO4)2- - -llnl_gamma 4.0 - log_k +8.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Ce++++ = Ce(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +2.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ce+++ = Ce(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Ce++++ = Ce2(OH)2+6 +2.0000 H+ - -llnl_gamma 6.0 - log_k +3.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 -# Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 3.0000 Ce+++ = Ce3(OH)5++++ +5.0000 H+ - -llnl_gamma 5.5 - log_k -33.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ce+++ + 1.0000 Br- = CeBr++ - -llnl_gamma 4.5 - log_k +0.3797 - -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 -# Enthalpy of formation: -195.709 kcal/mol - -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001 -# -Range: 0-300 - -1.0000 Ce+++ + 1.0000 CH3COOH = CeCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0304 - -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeCH3COO+2 -# Enthalpy of formation: -286.39 kcal/mol - -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ce+++ = CeCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.9284 - -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ -# Enthalpy of formation: -309.988 kcal/mol - -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 -# -Range: 0-300 - -1.0000 Cl- + 1.0000 Ce+++ = CeCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 -# Enthalpy of formation: -203.8 kcal/mol - -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ce+++ = CeCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ -# Enthalpy of formation: -242.3 kcal/mol - -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Ce+++ = CeCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 -# Enthalpy of formation: -283.5 kcal/mol - -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Ce+++ = CeCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- -# Enthalpy of formation: -327.6 kcal/mol - -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 -# -Range: 0-300 - -1.0000 ClO4- + 1.0000 Ce+++ = CeClO4++ - -llnl_gamma 4.5 - log_k +1.9102 - -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 -# Enthalpy of formation: -210.026 kcal/mol - -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 -# -Range: 0-300 - -1.0000 F- + 1.0000 Ce+++ = CeF++ - -llnl_gamma 4.5 - log_k +4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 -# Enthalpy of formation: -242 kcal/mol - -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Ce+++ = CeF2+ - -llnl_gamma 4.0 - log_k +7.2714 - -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ -# Enthalpy of formation: -324.1 kcal/mol - -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Ce+++ = CeF3 - -llnl_gamma 3.0 - log_k +9.5144 - -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 -# Enthalpy of formation: -409.3 kcal/mol - -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Ce+++ = CeF4- - -llnl_gamma 4.0 - log_k +11.3909 - -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- -# Enthalpy of formation: -498.9 kcal/mol - -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++ = CeH2PO4++ - -llnl_gamma 4.5 - log_k +9.6684 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 -# Enthalpy of formation: -480.1 kcal/mol - -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ce+++ = CeHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 -# Enthalpy of formation: -330.2 kcal/mol - -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Ce+++ = CeHPO4+ - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 IO3- + 1.0000 Ce+++ = CeIO3++ - -llnl_gamma 4.5 - log_k +1.9000 - -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 -# Enthalpy of formation: -225.358 kcal/mol - -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001 -# -Range: 0-300 - -1.0000 NO3- + 1.0000 Ce+++ = CeNO3++ - -llnl_gamma 4.5 - log_k +1.3143 - -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 -# Enthalpy of formation: -223.2 kcal/mol - -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Ce+++ = CeO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.4103 - -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ -# Enthalpy of formation: -208.9 kcal/mol - -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Ce+++ = CeO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -38.758 - -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- -# Enthalpy of formation: -230.3 kcal/mol - -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Ce+++ = CeO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.1503 - -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H -# Enthalpy of formation: -249.5 kcal/mol - -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Ce+++ = CeOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.4206 - -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 -# Enthalpy of formation: -218.2 kcal/mol - -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Ce++++ = CeOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +3.2049 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Ce+++ = CePO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.9718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ce+++ = CeSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ -# Enthalpy of formation: -380.2 kcal/mol - -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1468 - -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)2 -# Enthalpy of formation: -251.46 kcal/mol - -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.281 - -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)3- -# Enthalpy of formation: -373.73 kcal/mol - -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006 -# -Range: 0-300 - -2.0000 HS- + 1.0000 Co++ = Co(HS)2 - -llnl_gamma 3.0 - log_k +9.0306 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Co++ = Co(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -18.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Co++ = Co(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -45.7803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 2.0000 Co++ = Co2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -11.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 4.0000 Co++ = Co4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -30.3803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Co++ = CoBr2 - -llnl_gamma 3.0 - log_k -0.0358 - -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 -# Enthalpy of formation: -301.73 kJ/mol - -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000 -# -Range: 0-200 - -1.0000 Co++ + 1.0000 CH3COOH = CoCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.2985 - -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoCH3COO+ -# Enthalpy of formation: -132.08 kcal/mol - -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005 -# -Range: 0-300 - -1.0000 Co++ + 1.0000 Cl- = CoCl+ - -llnl_gamma 4.0 - log_k +0.1547 - -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ -# Enthalpy of formation: -53.422 kcal/mol - -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001 -# -Range: 0-300 - -1.0000 HS- + 1.0000 Co++ = CoHS+ - -llnl_gamma 4.0 - log_k +5.9813 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Co++ = CoI2 - -llnl_gamma 3.0 - log_k -0.0944 - -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 -# Enthalpy of formation: -168.785 kJ/mol - -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001 -# -Range: 0-200 - -1.0000 NO3- + 1.0000 Co++ = CoNO3+ - -llnl_gamma 4.0 - log_k +0.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Co++ + S2O3-- = CoS2O3 - -llnl_gamma 3.0 - log_k 0.8063 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Co++ = CoSO4 - -llnl_gamma 3.0 - log_k +0.0436 - -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 -# Enthalpy of formation: -967.375 kJ/mol - -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000 -# -Range: 0-200 - -1.0000 SeO4-- + 1.0000 Co++ = CoSeO4 - -llnl_gamma 3.0 - log_k +2.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Cr+++ = Cr(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Cr+++ = Cr(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -18 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Cr+++ = Cr(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -27.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Cr+++ = Cr2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -5.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 2.0000 CrO4-- = Cr2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +14.5192 - -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 -# Enthalpy of formation: -356.2 kcal/mol - -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001 -# -Range: 0-300 - -4.0000 H2O + 3.0000 Cr+++ = Cr3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -8.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cr+++ + 1.0000 Br- = CrBr++ - -llnl_gamma 4.5 - log_k -2.7813 - -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 -# Enthalpy of formation: -78.018 kcal/mol - -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001 -# -Range: 0-300 - -1.0000 Cr+++ + 1.0000 Cl- = CrCl++ - -llnl_gamma 4.5 - log_k -0.149 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cr+++ = CrCl2+ - -llnl_gamma 4.0 - log_k +0.1596 - -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ -# Enthalpy of formation: -126.997 kcal/mol - -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001 -# -Range: 0-300 - -1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O - -llnl_gamma 4.0 - log_k 7.5270 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- -# Enthalpy of formation: -0 kcal/mol - -analytic 2.7423e+002 1.0013e-001 -6.0072e+003 -1.1168e+002 -9.3817e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Cr+++ = CrOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -4 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Cs+ = Cs(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.771 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(CH3COO)2- -# Enthalpy of formation: -293.57 kcal/mol - -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001 -# -Range: 0-300 - -1.0000 Cs+ + 1.0000 Br- = CsBr - -llnl_gamma 3.0 - log_k -0.2712 - -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr -# Enthalpy of formation: -88.09 kcal/mol - -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001 -# -Range: 0-300 - -1.0000 Cs+ + 1.0000 CH3COOH = CsCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7352 - -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsCH3COO -# Enthalpy of formation: -176.32 kcal/mol - -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005 -# -Range: 0-300 - -1.0000 Cs+ + 1.0000 Cl- = CsCl - -llnl_gamma 3.0 - log_k -0.1385 - -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl -# Enthalpy of formation: -100.95 kcal/mol - -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001 -# -Range: 0-300 - -1.0000 I- + 1.0000 Cs+ = CsI - -llnl_gamma 3.0 - log_k +0.2639 - -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI -# Enthalpy of formation: -76.84 kcal/mol - -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -5.8824 - -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2 -# Enthalpy of formation: -222.69 kcal/mol - -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Cu+ = Cu(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.2139 - -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2- -# Enthalpy of formation: -219.74 kcal/mol - -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -9.3788 - -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)3- -# Enthalpy of formation: -345.32 kcal/mol - -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Cu++ = Cu(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.4757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Cu++ = Cu(NH3)2++ - -llnl_gamma 4.5 - log_k +7.4512 - -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 -# Enthalpy of formation: -142.112 kJ/mol - -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001 -# -Range: 0-300 - -3.0000 NH3 + 1.0000 Cu++ = Cu(NH3)3++ - -llnl_gamma 4.5 - log_k +10.2719 - -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 -# Enthalpy of formation: -245.6 kJ/mol - -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001 -# -Range: 0-300 - -2.0000 NO2- + 1.0000 Cu++ = Cu(NO2)2 - -llnl_gamma 3.0 - log_k +3.0300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cu+ + 1.0000 CH3COOH = CuCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.4274 - -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuCH3COO -# Enthalpy of formation: -99.97 kcal/mol - -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005 -# -Range: 0-300 - -1.0000 Cu++ + 1.0000 CH3COOH = CuCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.5252 - -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuCH3COO+ -# Enthalpy of formation: -103.12 kcal/mol - -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++ = CuCO3(OH)2-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.444 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Cu++ = CuCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3735 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cu++ + 1.0000 Cl- = CuCl+ - -llnl_gamma 4.0 - log_k +0.4370 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cu++ = CuCl2 - -llnl_gamma 3.0 - log_k +0.1585 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cu+ = CuCl2- - -llnl_gamma 4.0 - log_k +4.8212 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- -# Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Cu+ = CuCl3-- - -llnl_gamma 4.0 - log_k +5.6289 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Cu++ = CuCl4-- - -llnl_gamma 4.0 - log_k -4.5681 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 F- + 1.0000 Cu++ = CuF+ - -llnl_gamma 4.0 - log_k +1.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++ = CuH2PO4+ - -llnl_gamma 4.0 - log_k +8.9654 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Cu++ = CuHPO4 - -llnl_gamma 3.0 - log_k +4.0600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NH3 + 1.0000 Cu++ = CuNH3++ - -llnl_gamma 4.5 - log_k +4.0400 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Cu++ = CuNO2+ - -llnl_gamma 4.0 - log_k +2.0200 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Cu++ = CuO2-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -39.4497 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cu++ = CuOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.2875 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Cu++ = CuPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Cu++ = CuSO4 - -llnl_gamma 0.0 - log_k +2.3600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)2+ -# Enthalpy of formation: -405.71 kcal/mol - -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)3 -# Enthalpy of formation: -526.62 kcal/mol - -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Dy+++ = Dy(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.4576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Dy+++ = Dy(HPO4)2- - -llnl_gamma 4.0 - log_k +9.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with DyO2- -#4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -33.4803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Dy+++ = Dy(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Dy+++ = Dy(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Dy+++ + 1.0000 CH3COOH = DyCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyCH3COO+2 -# Enthalpy of formation: -286.15 kcal/mol - -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Dy+++ = DyCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.3324 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ -# Enthalpy of formation: -310.1 kcal/mol - -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002 -# -Range: 0-300 - -1.0000 Dy+++ + 1.0000 Cl- = DyCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 -# Enthalpy of formation: -203.2 kcal/mol - -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Dy+++ = DyCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ -# Enthalpy of formation: -242.2 kcal/mol - -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Dy+++ = DyCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 -# Enthalpy of formation: -284.2 kcal/mol - -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Dy+++ = DyCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- -# Enthalpy of formation: -329.6 kcal/mol - -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002 -# -Range: 0-300 - -1.0000 F- + 1.0000 Dy+++ = DyF++ - -llnl_gamma 4.5 - log_k +4.6619 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 -# Enthalpy of formation: -241.1 kcal/mol - -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Dy+++ = DyF2+ - -llnl_gamma 4.0 - log_k +8.1510 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ -# Enthalpy of formation: -323.8 kcal/mol - -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Dy+++ = DyF3 - -llnl_gamma 3.0 - log_k +10.7605 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 -# Enthalpy of formation: -409.8 kcal/mol - -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Dy+++ = DyF4- - -llnl_gamma 4.0 - log_k +12.8569 - -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- -# Enthalpy of formation: -500.8 kcal/mol - -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++ = DyH2PO4++ - -llnl_gamma 4.5 - log_k +9.3751 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 -# Enthalpy of formation: -479.7 kcal/mol - -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Dy+++ = DyHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 -# Enthalpy of formation: -329.7 kcal/mol - -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Dy+++ = DyHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Dy+++ = DyNO3++ - -llnl_gamma 4.5 - log_k +0.1415 - -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 -# Enthalpy of formation: -223.2 kcal/mol - -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Dy+++ = DyO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.1171 - -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ -# Enthalpy of formation: -209 kcal/mol - -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Dy+++ = DyO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.4804 - -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- -# Enthalpy of formation: -237.7 kcal/mol - -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Dy+++ = DyO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.8309 - -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H -# Enthalpy of formation: -251.1 kcal/mol - -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Dy+++ = DyOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.8342 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 -# Enthalpy of formation: -216.5 kcal/mol - -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Dy+++ = DyPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Dy+++ = DySO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ -# Enthalpy of formation: -379 kcal/mol - -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)2+ -# Enthalpy of formation: -408.54 kcal/mol - -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)3 -# Enthalpy of formation: -529.99 kcal/mol - -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Er+++ = Er(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Er+++ = Er(HPO4)2- - -llnl_gamma 4.0 - log_k +10.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with ErO2- -#4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -32.5803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Er+++ = Er(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Er+++ = Er(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Er+++ + 1.0000 CH3COOH = ErCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErCH3COO+2 -# Enthalpy of formation: -288.52 kcal/mol - -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Er+++ = ErCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.1858 - -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ -# Enthalpy of formation: -312.6 kcal/mol - -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002 -# -Range: 0-300 - -1.0000 Er+++ + 1.0000 Cl- = ErCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 -# Enthalpy of formation: -205.4 kcal/mol - -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Er+++ = ErCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ -# Enthalpy of formation: -244.7 kcal/mol - -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Er+++ = ErCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 -# Enthalpy of formation: -287.1 kcal/mol - -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Er+++ = ErCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- -# Enthalpy of formation: -333.2 kcal/mol - -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002 -# -Range: 0-300 - -1.0000 F- + 1.0000 Er+++ = ErF++ - -llnl_gamma 4.5 - log_k +4.7352 - -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 -# Enthalpy of formation: -242.9 kcal/mol - -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Er+++ = ErF2+ - -llnl_gamma 4.0 - log_k +8.2976 - -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ -# Enthalpy of formation: -325.7 kcal/mol - -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Er+++ = ErF3 - -llnl_gamma 3.0 - log_k +10.9071 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 -# Enthalpy of formation: -411.9 kcal/mol - -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Er+++ = ErF4- - -llnl_gamma 4.0 - log_k +13.0768 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- -# Enthalpy of formation: -503.5 kcal/mol - -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++ = ErH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 -# Enthalpy of formation: -482.2 kcal/mol - -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Er+++ = ErHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 -# Enthalpy of formation: -332.2 kcal/mol - -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Er+++ = ErHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Er+++ = ErNO3++ - -llnl_gamma 4.5 - log_k +0.1415 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 -# Enthalpy of formation: -226 kcal/mol - -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Er+++ = ErO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.9705 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ -# Enthalpy of formation: -211.6 kcal/mol - -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Er+++ = ErO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6008 - -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- -# Enthalpy of formation: -241.5 kcal/mol - -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Er+++ = ErO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.3178 - -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H -# Enthalpy of formation: -254.3 kcal/mol - -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Er+++ = ErOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.7609 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 -# Enthalpy of formation: -219 kcal/mol - -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Er+++ = ErPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Er+++ = ErSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ -# Enthalpy of formation: -381.048 kcal/mol - -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.6912 - -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)2+ -# Enthalpy of formation: -383.67 kcal/mol - -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -7.9824 - -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)3 -# Enthalpy of formation: -504.32 kcal/mol - -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.3993 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)3--- +3.0000 H+ - -llnl_gamma 4.0 - log_k -16.8155 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Eu+++ = Eu(HPO4)2- - -llnl_gamma 4.0 - log_k +9.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with EuO+ -#2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ -# -llnl_gamma 4.0 -# log_k -14.8609 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ -## Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++ = Eu(OH)2CO3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -17.8462 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with EuO2H -#3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ -# -llnl_gamma 3.0 -# log_k -24.1253 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 -## Enthalpy of formation: -0 kcal/mol - -# Redundant with EuO2- -#4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -36.5958 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Eu+++ = Eu(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.9837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Eu+++ = Eu(SO4)2- - -llnl_gamma 4.0 - log_k +5.4693 - -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- -# Enthalpy of formation: -2399 kJ/mol - -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002 -# -Range: 0-300 - -2.0000 H2O + 2.0000 Eu+++ = Eu2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -6.9182 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 Br- = EuBr++ - -llnl_gamma 4.5 - log_k +0.5572 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Eu+++ = EuBr2+ - -llnl_gamma 4.0 - log_k +0.2145 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 BrO3- = EuBrO3++ - -llnl_gamma 4.5 - log_k +4.5823 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 CH3COOH = EuCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.9571 - -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuCH3COO+2 -# Enthalpy of formation: -264.28 kcal/mol - -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Eu+++ = EuCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ -# Enthalpy of formation: -287.9 kcal/mol - -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002 -# -Range: 0-300 - -1.0000 Eu++ + 1.0000 Cl- = EuCl+ - -llnl_gamma 4.0 - log_k +0.3819 - -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ -# Enthalpy of formation: -164 kcal/mol - -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001 -# -Range: 0-300 - -1.0000 Eu+++ + 1.0000 Cl- = EuCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 -# Enthalpy of formation: -181.3 kcal/mol - -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Eu++ = EuCl2 - -llnl_gamma 3.0 - log_k +1.2769 - -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 -# Enthalpy of formation: -204.6 kcal/mol - -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Eu+++ = EuCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ -# Enthalpy of formation: -220.1 kcal/mol - -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Eu+++ = EuCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 -# Enthalpy of formation: -261.8 kcal/mol - -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Eu++ = EuCl3- - -llnl_gamma 4.0 - log_k +2.0253 - -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- -# Enthalpy of formation: -246.8 kcal/mol - -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Eu+++ = EuCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- -# Enthalpy of formation: -306.8 kcal/mol - -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Eu++ = EuCl4-- - -llnl_gamma 4.0 - log_k +2.8470 - -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 -# Enthalpy of formation: -290.6 kcal/mol - -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002 -# -Range: 0-300 - -1.0000 F- + 1.0000 Eu++ = EuF+ - -llnl_gamma 4.0 - log_k -1.3487 - -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ -# Enthalpy of formation: -202.2 kcal/mol - -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001 -# -Range: 0-300 - -1.0000 F- + 1.0000 Eu+++ = EuF++ - -llnl_gamma 4.5 - log_k +4.4420 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 -# Enthalpy of formation: -219.2 kcal/mol - -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Eu++ = EuF2 - -llnl_gamma 3.0 - log_k -2.0378 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 -# Enthalpy of formation: -282.2 kcal/mol - -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Eu+++ = EuF2+ - -llnl_gamma 4.0 - log_k +7.7112 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ -# Enthalpy of formation: -301.7 kcal/mol - -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Eu+++ = EuF3 - -llnl_gamma 3.0 - log_k +10.1741 - -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 -# Enthalpy of formation: -387.3 kcal/mol - -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002 -# -Range: 0-300 - -3.0000 F- + 1.0000 Eu++ = EuF3- - -llnl_gamma 4.0 - log_k -2.5069 - -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- -# Enthalpy of formation: -365.7 kcal/mol - -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001 -# -Range: 0-300 - -4.0000 F- + 1.0000 Eu+++ = EuF4- - -llnl_gamma 4.0 - log_k +12.1239 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- -# Enthalpy of formation: -477.8 kcal/mol - -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Eu++ = EuF4-- - -llnl_gamma 4.0 - log_k -2.8294 - -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 -# Enthalpy of formation: -455.7 kcal/mol - -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++ = EuH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 -# Enthalpy of formation: -457.6 kcal/mol - -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Eu+++ = EuHCO3++ - -llnl_gamma 4.5 - log_k +1.6258 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 -# Enthalpy of formation: -307.5 kcal/mol - -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Eu+++ = EuHPO4+ - -llnl_gamma 4.0 - log_k +5.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 IO3- + 1.0000 Eu+++ = EuIO3++ - -llnl_gamma 4.5 - log_k +2.1560 - -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 -# Enthalpy of formation: -814.927 kJ/mol - -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001 -# -Range: 0-300 - -1.0000 NO3- + 1.0000 Eu+++ = EuNO3++ - -llnl_gamma 4.5 - log_k +0.8745 - -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 -# Enthalpy of formation: -201.8 kcal/mol - -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Eu+++ = EuO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ -# Enthalpy of formation: -186.5 kcal/mol - -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Eu+++ = EuO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.5066 - -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- -# Enthalpy of formation: -214.1 kcal/mol - -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Eu+++ = EuO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.4173 - -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H -# Enthalpy of formation: -228.2 kcal/mol - -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOH(CO3)2-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.176 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Eu+++ = EuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 -# Enthalpy of formation: -194.373 kcal/mol - -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOHCO3 +2.0000 H+ - -llnl_gamma 3.0 - log_k -8.4941 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Eu+++ = EuPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Eu+++ = EuSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ -# Enthalpy of formation: -347.2 kcal/mol - -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Fe++ = Fe(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.0295 - -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(CH3COO)2 -# Enthalpy of formation: -259.1 kcal/mol - -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Fe++ = Fe(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -20.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Fe+++ = Fe(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Fe+++ = Fe(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -12 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Fe++ = Fe(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -31 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Fe+++ = Fe(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -21.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Fe++ = Fe(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -46 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Fe+++ = Fe(SO4)2- - -llnl_gamma 4.0 - log_k +3.2137 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Fe+++ = Fe2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -2.95 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Fe+++ = Fe3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -6.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Fe++ + 1.0000 CH3COOH = FeCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.4671 - -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeCH3COO+ -# Enthalpy of formation: -139.06 kcal/mol - -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Fe++ = FeCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.5988 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Fe+++ = FeCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.6088 - -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ -# Enthalpy of formation: -188.748 kcal/mol - -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000 -# -Range: 0-300 - -1.0000 Fe++ + 1.0000 Cl- = FeCl+ - -llnl_gamma 4.0 - log_k -0.1605 - -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ -# Enthalpy of formation: -61.26 kcal/mol - -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001 -# -Range: 0-300 - -1.0000 Fe+++ + 1.0000 Cl- = FeCl++ - -llnl_gamma 4.5 - log_k -0.8108 - -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 -# Enthalpy of formation: -180.018 kJ/mol - -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Fe++ = FeCl2 - -llnl_gamma 3.0 - log_k -2.4541 - -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 -# Enthalpy of formation: -100.37 kcal/mol - -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Fe+++ = FeCl2+ - -llnl_gamma 4.0 - log_k +2.1300 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Fe+++ = FeCl4- - -llnl_gamma 4.0 - log_k -0.79 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Fe++ = FeCl4-- - -llnl_gamma 4.0 - log_k -1.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 -# Enthalpy of formation: -0 kcal/mol - -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002 -# -Range: 0-300 - -1.0000 Fe++ + 1.0000 F- = FeF+ - -llnl_gamma 4.0 - log_k +1.3600 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Fe+++ + 1.0000 F- = FeF++ - -llnl_gamma 4.5 - log_k +4.1365 - -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 -# Enthalpy of formation: -370.601 kJ/mol - -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Fe+++ = FeF2+ - -llnl_gamma 4.0 - log_k +8.3498 - -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ -# Enthalpy of formation: -696.298 kJ/mol - -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++ = FeH2PO4+ - -llnl_gamma 4.0 - log_k +2.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++ = FeH2PO4++ - -llnl_gamma 4.5 - log_k +4.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Fe++ = FeHCO3+ - -llnl_gamma 4.0 - log_k +2.7200 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe++ = FeHPO4 - -llnl_gamma 3.0 - log_k +3.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe+++ = FeHPO4+ - -llnl_gamma 4.0 - log_k +10.1800 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Fe+++ = FeNO2++ - -llnl_gamma 4.5 - log_k +3.1500 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Fe+++ = FeNO3++ - -llnl_gamma 4.5 - log_k +1.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Fe++ = FeOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Fe+++ = FeOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.19 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe++ = FePO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -4.3918 - -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Fe++ = FeSO4 - -llnl_gamma 3.0 - log_k +2.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Fe+++ = FeSO4+ - -llnl_gamma 4.0 - log_k +1.9276 - -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ -# Enthalpy of formation: -932.001 kJ/mol - -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)2+ -# Enthalpy of formation: -401.74 kcal/mol - -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)3 -# Enthalpy of formation: -521.58 kcal/mol - -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Gd+++ = Gd(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Gd+++ = Gd(HPO4)2- - -llnl_gamma 4.0 - log_k +9.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with GdO2- -#4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -33.8803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Gd+++ = Gd(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Gd+++ = Gd(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Gd+++ + 1.0000 CH3COOH = GdCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdCH3COO+2 -# Enthalpy of formation: -283.1 kcal/mol - -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Gd+++ = GdCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ -# Enthalpy of formation: -307.6 kcal/mol - -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002 -# -Range: 0-300 - -1.0000 Gd+++ + 1.0000 Cl- = GdCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 -# Enthalpy of formation: -200.6 kcal/mol - -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Gd+++ = GdCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ -# Enthalpy of formation: -239 kcal/mol - -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Gd+++ = GdCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 -# Enthalpy of formation: -280.2 kcal/mol - -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Gd+++ = GdCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- -# Enthalpy of formation: -324.3 kcal/mol - -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002 -# -Range: 0-300 - -1.0000 Gd+++ + 1.0000 F- = GdF++ - -llnl_gamma 4.5 - log_k +4.5886 - -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 -# Enthalpy of formation: -239.3 kcal/mol - -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Gd+++ = GdF2+ - -llnl_gamma 4.0 - log_k +7.9311 - -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ -# Enthalpy of formation: -321.8 kcal/mol - -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Gd+++ = GdF3 - -llnl_gamma 3.0 - log_k +10.4673 - -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 -# Enthalpy of formation: -407.4 kcal/mol - -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Gd+++ = GdF4- - -llnl_gamma 4.0 - log_k +12.4904 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- -# Enthalpy of formation: -497.3 kcal/mol - -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++ = GdH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 -# Enthalpy of formation: -476.6 kcal/mol - -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Gd+++ = GdHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 -# Enthalpy of formation: -326.7 kcal/mol - -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Gd+++ = GdHPO4+ - -llnl_gamma 4.0 - log_k -185.109 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Gd+++ = GdNO3++ - -llnl_gamma 4.5 - log_k +0.4347 - -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 -# Enthalpy of formation: -219.8 kcal/mol - -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Gd+++ = GdO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ -# Enthalpy of formation: -205.5 kcal/mol - -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Gd+++ = GdO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.4333 - -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- -# Enthalpy of formation: -233 kcal/mol - -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Gd+++ = GdO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.2707 - -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H -# Enthalpy of formation: -247.2 kcal/mol - -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Gd+++ = GdOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 -# Enthalpy of formation: -213.4 kcal/mol - -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Gd+++ = GdPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Gd+++ = GdSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ -# Enthalpy of formation: -376.8 kcal/mol - -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002 -# -Range: 0-300 - -1.0000 O_phthalate-2 + 1.0000 H+ = H(O_phthalate)- - -llnl_gamma 4.0 - log_k +5.4080 - -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 CrO4-- = H2CrO4 - -llnl_gamma 3.0 - log_k +5.1750 - -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 -# Enthalpy of formation: -200.364 kcal/mol - -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002 -# -Range: 0-200 - -2.0000 H+ + 2.0000 F- = H2F2 - -llnl_gamma 3.0 - log_k +6.7680 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ = H2P2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +12.0709 - -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 -# Enthalpy of formation: -544.6 kcal/mol - -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001 -# -Range: 0-300 - -3.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = H2PO3F +1.0000 H2O - -llnl_gamma 3.0 - log_k +12.1047 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ = H2PO4- - -llnl_gamma 4.0 - log_k +7.2054 - -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- -# Enthalpy of formation: -309.82 kcal/mol - -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001 -# -Range: 0-300 - -#1.0000 HS- + 1.0000 H+ = H2S -# -llnl_gamma 3.0 -# log_k +6.99 -# -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001 -# -Range: 0-300 -# these (above) H2S values are from -# Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198. -# values below are the original Thermo.com.v8.r6.230 data from somewhere - -1.0000 HS- + 1.0000 H+ = H2S - -llnl_gamma 3.0 - log_k +6.9877 - -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S -# Enthalpy of formation: -9.001 kcal/mol - -analytic 3.9283e+001 2.8727e-002 1.3477e+003 -1.8331e+001 2.1018e+001 -# -Range: 0-300 - -2.0000 H+ + 1.0000 SO3-- = H2SO3 - -llnl_gamma 3.0 - log_k +9.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 SO4-- = H2SO4 - -llnl_gamma 3.0 - log_k -1.0209 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 Se-- = H2Se - -llnl_gamma 3.0 - log_k +18.7606 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se -# Enthalpy of formation: 19.412 kJ/mol - -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001 -# -Range: 0-200 - -2.0000 H+ + 1.0000 SeO3-- = H2SeO3 - -llnl_gamma 3.0 - log_k +9.8589 - -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 -# Enthalpy of formation: -507.469 kJ/mol - -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001 -# -Range: 0-200 - -2.0000 H2O + 1.0000 SiO2 = H2SiO4-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -22.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 TcO4-- = H2TcO4 - -llnl_gamma 3.0 - log_k +9.0049 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0922 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- -# Enthalpy of formation: -0 kcal/mol - -analytic 1.7105e+001 -1.7503e-002 -4.2671e+003 -1.8910e+000 -6.6589e+001 -# -Range: 0-300 - -1.0000 H2AsO4- + 1.0000 H+ = H3AsO4 - -llnl_gamma 3.0 - log_k +2.2492 - -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 -# Enthalpy of formation: -902.381 kJ/mol - -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001 -# -Range: 0-200 - -3.0000 H+ + 2.0000 HPO4-- = H3P2O7- +1.0000 H2O - -llnl_gamma 4.0 - log_k +14.4165 - -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- -# Enthalpy of formation: -544.1 kcal/mol - -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001 -# -Range: 0-300 - -2.0000 H+ + 1.0000 HPO4-- = H3PO4 - -llnl_gamma 3.0 - log_k +9.3751 - -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 -# Enthalpy of formation: -307.92 kcal/mol - -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001 -# -Range: 0-300 - -8.0000 H2O + 4.0000 SiO2 = H4(H2SiO4)4---- +4.0000 H+ - -llnl_gamma 4.0 - log_k -35.94 - -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H+ + 2.0000 HPO4-- = H4P2O7 +1.0000 H2O - -llnl_gamma 3.0 - log_k +15.9263 - -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 -# Enthalpy of formation: -2268.6 kJ/mol - -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002 -# -Range: 0-200 - -8.0000 H2O + 4.0000 SiO2 = H6(H2SiO4)4-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Al+++ = HAlO2 +3.0000 H+ - -llnl_gamma 3.0 - log_k -16.4329 - -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 -# Enthalpy of formation: -230.73 kcal/mol - -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002 -# -Range: 0-300 - -1.0000 H2AsO3- + 1.0000 H+ = HAsO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k 9.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 -# Enthalpy of formation: -0 kcal/mol - -analytic 3.1290e+002 9.3052e-002 -6.5052e+003 -1.2510e+002 -1.1058e+002 -# -Range: 0-200 - -1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F- = HAsO3F- +1.0000 H2O - -llnl_gamma 4.0 - log_k +46.1158 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO4- = HAsO4-- +1.0000 H+ - -llnl_gamma 4.0 - log_k -6.7583 - -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 -# Enthalpy of formation: -216.62 kcal/mol - -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001 -# -Range: 0-300 - -3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3- = HAsS2 +3.0000 H2O - -llnl_gamma 3.0 - log_k +30.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 BrO- = HBrO - -llnl_gamma 3.0 - log_k +8.3889 - -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 Cyanide- = HCyanide - -llnl_gamma 3.0 - log_k +9.2359 - -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide -# Enthalpy of formation: 25.6 kcal/mol - -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001 -# -Range: 0-300 - -1.0000 H+ + 1.0000 Cl- = HCl - -llnl_gamma 3.0 - log_k -0.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCl -# Enthalpy of formation: -0 kcal/mol - -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002 -# -Range: 0-300 - -1.0000 H+ + 1.0000 ClO- = HClO - -llnl_gamma 3.0 - log_k +7.5692 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 ClO2- = HClO2 - -llnl_gamma 3.0 - log_k +3.1698 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Co++ = HCoO2- +3.0000 H+ - -llnl_gamma 4.0 - log_k -21.243 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 CrO4-- = HCrO4- - -llnl_gamma 4.0 - log_k +6.4944 - -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- -# Enthalpy of formation: -209.9 kcal/mol - -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000 -# -Range: 0-300 - -1.0000 H+ + 1.0000 F- = HF - -llnl_gamma 3.0 - log_k +3.1681 - -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF -# Enthalpy of formation: -76.835 kcal/mol - -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 H+ = HF2- - -llnl_gamma 4.0 - log_k +2.5509 - -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- -# Enthalpy of formation: -155.34 kcal/mol - -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001 -# -Range: 0-300 - -1.0000 IO3- + 1.0000 H+ = HIO3 - -llnl_gamma 3.0 - log_k +0.4915 - -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 N3- + 1.0000 H+ = HN3 - -llnl_gamma 3.0 - log_k +4.7001 - -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 -# Enthalpy of formation: 260.14 kJ/mol - -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001 -# -Range: 0-200 - -1.0000 NO2- + 1.0000 H+ = HNO2 - -llnl_gamma 3.0 - log_k +3.2206 - -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 -# Enthalpy of formation: -119.382 kJ/mol - -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005 -# -Range: 0-200 - -1.0000 NO3- + 1.0000 H+ = HNO3 - -llnl_gamma 3.0 - log_k -1.3025 - -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 -# Enthalpy of formation: -45.41 kcal/mol - -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001 -# -Range: 0-300 - -2.0000 HPO4-- + 1.0000 H+ = HP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k +5.4498 - -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 -# Enthalpy of formation: -2274.99 kJ/mol - -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002 -# -Range: 0-300 - -2.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = HPO3F- +1.0000 H2O - -llnl_gamma 4.0 - log_k +11.2988 - -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- -# Enthalpy of formation: -0 kcal/mol - -1.0000 RuO4 + 1.0000 H2O = HRuO5- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.5244 - -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 S2O3-- = HS2O3- - -llnl_gamma 4.0 - log_k 1.0139 - -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO3-- + 1.0000 H+ = HSO3- - -llnl_gamma 4.0 - log_k +7.2054 - -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- -# Enthalpy of formation: -149.67 kcal/mol - -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 H+ = HSO4- - -llnl_gamma 4.0 - log_k +1.9791 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- -# Enthalpy of formation: -212.5 kcal/mol - -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001 -# -Range: 0-300 - -4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3 = HSb2S4- +6.0000 H2O - -llnl_gamma 4.0 - log_k +50.6100 - -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- -# Enthalpy of formation: -0 kcal/mol - -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002 -# -Range: 0-300 - -1.0000 SeO3-- + 1.0000 H+ = HSeO3- - -llnl_gamma 4.0 - log_k +7.2861 - -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- -# Enthalpy of formation: -122.98 kcal/mol - -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000 -# -Range: 0-300 - -1.0000 SeO4-- + 1.0000 H+ = HSeO4- - -llnl_gamma 4.0 - log_k +1.9058 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- -# Enthalpy of formation: -139 kcal/mol - -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001 -# -Range: 0-300 - -1.0000 SiO2 + 1.0000 H2O = HSiO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.9525 - -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- -# Enthalpy of formation: -271.88 kcal/mol - -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006 -# -Range: 0-300 - -1.0000 TcO4-- + 1.0000 H+ = HTcO4- - -llnl_gamma 4.0 - log_k +8.7071 - -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = HVO4-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.1553 - -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 -# Enthalpy of formation: -0 kcal/mol - -analytic -7.0660e+001 -5.2457e-002 -3.5380e+003 3.3534e+001 -5.5186e+001 -# -Range: 0-300 - -5.0000 H2O + 1.0000 Hf++++ = Hf(OH)5- +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Hf++++ + 1.0000 H2O = HfOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.2951 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -2.6242 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)2 -# Enthalpy of formation: -198.78 kcal/mol - -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -4.3247 - -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)3- -# Enthalpy of formation: -321.9 kcal/mol - -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006 -# -Range: 0-300 - -1.0000 Hg++ + 1.0000 CH3COOH = HgCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.4691 - -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgCH3COO+ -# Enthalpy of formation: -79.39 kcal/mol - -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)2+ -# Enthalpy of formation: -407.93 kcal/mol - -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)3 -# Enthalpy of formation: -528.67 kcal/mol - -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Ho+++ = Ho(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ho+++ = Ho(HPO4)2- - -llnl_gamma 4.0 - log_k +9.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ho+++ = Ho(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.3437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Ho+++ = Ho(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ho+++ + 1.0000 CH3COOH = HoCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoCH3COO+2 -# Enthalpy of formation: -288.52 kcal/mol - -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HCO3- = HoCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.2591 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ -# Enthalpy of formation: -312.6 kcal/mol - -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 Cl- = HoCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 -# Enthalpy of formation: -205.6 kcal/mol - -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ho+++ = HoCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ -# Enthalpy of formation: -244.6 kcal/mol - -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Ho+++ = HoCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 -# Enthalpy of formation: -286.4 kcal/mol - -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Ho+++ = HoCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- -# Enthalpy of formation: -331.7 kcal/mol - -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 F- = HoF++ - -llnl_gamma 4.5 - log_k +4.7352 - -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 -# Enthalpy of formation: -243.8 kcal/mol - -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Ho+++ = HoF2+ - -llnl_gamma 4.0 - log_k +8.2976 - -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ -# Enthalpy of formation: -326.5 kcal/mol - -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Ho+++ = HoF3 - -llnl_gamma 3.0 - log_k +10.9071 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 -# Enthalpy of formation: -412.5 kcal/mol - -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Ho+++ = HoF4- - -llnl_gamma 4.0 - log_k +13.0035 - -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- -# Enthalpy of formation: -503.4 kcal/mol - -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+ = HoH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 -# Enthalpy of formation: -482.1 kcal/mol - -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HCO3- = HoHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 -# Enthalpy of formation: -332.1 kcal/mol - -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HPO4-- = HoHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Ho+++ = HoNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 -# Enthalpy of formation: -225.6 kcal/mol - -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 H2O = HoO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.0438 - -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ -# Enthalpy of formation: -211.4 kcal/mol - -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Ho+++ = HoO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.4804 - -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- -# Enthalpy of formation: -240 kcal/mol - -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Ho+++ = HoO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.5377 - -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H -# Enthalpy of formation: -253.8 kcal/mol - -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 H2O = HoOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.7609 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 -# Enthalpy of formation: -219 kcal/mol - -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HPO4-- = HoPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ho+++ = HoSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ -# Enthalpy of formation: -381.5 kcal/mol - -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 K+ = K(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.2914 - -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(CH3COO)2- -# Enthalpy of formation: -292.9 kcal/mol - -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002 -# -Range: 0-300 - -1.0000 K+ + 1.0000 Br- = KBr - -llnl_gamma 3.0 - log_k -1.7372 - -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr -# Enthalpy of formation: -86.32 kcal/mol - -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001 -# -Range: 0-300 - -1.0000 K+ + 1.0000 CH3COOH = KCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0211 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KCH3COO -# Enthalpy of formation: -175.22 kcal/mol - -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005 -# -Range: 0-300 - -1.0000 K+ + 1.0000 Cl- = KCl - -llnl_gamma 3.0 - log_k -1.4946 - -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl -# Enthalpy of formation: -96.81 kcal/mol - -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001 -# -Range: 0-300 - -1.0000 K+ + 1.0000 HPO4-- = KHPO4- - -llnl_gamma 4.0 - log_k +0.7800 - -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 K+ + 1.0000 H+ = KHSO4 - -llnl_gamma 3.0 - log_k +0.8136 - -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 -# Enthalpy of formation: -270.54 kcal/mol - -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001 -# -Range: 0-300 - -1.0000 K+ + 1.0000 I- = KI - -llnl_gamma 3.0 - log_k -1.598 - -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI -# Enthalpy of formation: -71.68 kcal/mol - -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001 -# -Range: 0-300 - -1.0000 K+ + 1.0000 H2O = KOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -14.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction KOH -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 K+ = KP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k -1.4286 - -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 -# Enthalpy of formation: -2516.36 kJ/mol - -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 K+ = KSO4- - -llnl_gamma 4.0 - log_k +0.8796 - -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- -# Enthalpy of formation: -276.98 kcal/mol - -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.3949 - -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(CH3COO)2+ -# Enthalpy of formation: -407.33 kcal/mol - -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.5982 - -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(CH3COO)3 -# Enthalpy of formation: -527.92 kcal/mol - -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 La+++ = La(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 La+++ = La(HPO4)2- - -llnl_gamma 4.0 - log_k +8.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 La+++ = La(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 La+++ = La(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 La+++ + 2.0000 H2O = La2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -22.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -9.0000 H2O + 5.0000 La+++ = La5(OH)9+6 +9.0000 H+ - -llnl_gamma 6.0 - log_k -71.1557 - -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 -# Enthalpy of formation: -0 kcal/mol - -1.0000 La+++ + 1.0000 CH3COOH = LaCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2063 - -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaCH3COO+2 -# Enthalpy of formation: -288.71 kcal/mol - -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HCO3- = LaCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.212 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ -# Enthalpy of formation: -313.1 kcal/mol - -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 Cl- = LaCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 -# Enthalpy of formation: -206.1 kcal/mol - -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 La+++ = LaCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ -# Enthalpy of formation: -244.9 kcal/mol - -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 La+++ = LaCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 -# Enthalpy of formation: -286.4 kcal/mol - -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 La+++ = LaCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- -# Enthalpy of formation: -331.2 kcal/mol - -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 F- = LaF++ - -llnl_gamma 4.5 - log_k +3.8556 - -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 -# Enthalpy of formation: -243.4 kcal/mol - -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 La+++ = LaF2+ - -llnl_gamma 4.0 - log_k +6.6850 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ -# Enthalpy of formation: -325.2 kcal/mol - -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 La+++ = LaF3 - -llnl_gamma 3.0 - log_k +8.7081 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 -# Enthalpy of formation: -410.2 kcal/mol - -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 La+++ = LaF4- - -llnl_gamma 4.0 - log_k +10.3647 - -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- -# Enthalpy of formation: -500.1 kcal/mol - -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+ = LaH2PO4++ - -llnl_gamma 4.5 - log_k +9.7417 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 -# Enthalpy of formation: -482.8 kcal/mol - -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HCO3- = LaHCO3++ - -llnl_gamma 4.5 - log_k +1.9923 - -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 -# Enthalpy of formation: -332.9 kcal/mol - -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HPO4-- = LaHPO4+ - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 La+++ = LaNO3++ - -llnl_gamma 4.5 - log_k +0.5813 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 -# Enthalpy of formation: -226 kcal/mol - -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 H2O = LaO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.1696 - -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ -# Enthalpy of formation: -208.9 kcal/mol - -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 La+++ = LaO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -40.8105 - -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- -# Enthalpy of formation: -230.2 kcal/mol - -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 La+++ = LaO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -27.9095 - -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H -# Enthalpy of formation: -249.5 kcal/mol - -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 H2O = LaOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.6405 - -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 -# Enthalpy of formation: -218.2 kcal/mol - -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HPO4-- = LaPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -1.3618 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 La+++ = LaSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ -# Enthalpy of formation: -382.6 kcal/mol - -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Li+ = Li(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.2674 - -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(CH3COO)2- -# Enthalpy of formation: -304.67 kcal/mol - -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002 -# -Range: 0-300 - -1.0000 Li+ + 1.0000 CH3COOH = LiCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.4589 - -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiCH3COO -# Enthalpy of formation: -184.24 kcal/mol - -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005 -# -Range: 0-300 - -1.0000 Li+ + 1.0000 Cl- = LiCl - -llnl_gamma 3.0 - log_k -1.5115 - -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl -# Enthalpy of formation: -105.68 kcal/mol - -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001 -# -Range: 0-300 - -1.0000 Li+ + 1.0000 H2O = LiOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Li+ = LiSO4- - -llnl_gamma 4.0 - log_k +0.7700 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)2+ -# Enthalpy of formation: -409.31 kcal/mol - -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)3 -# Enthalpy of formation: -531.62 kcal/mol - -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Lu+++ = Lu(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Lu+++ = Lu(HPO4)2- - -llnl_gamma 4.0 - log_k +10.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Lu+++ = Lu(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Lu+++ = Lu(SO4)2- - -llnl_gamma 4.0 - log_k +5.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Lu+++ + 1.0000 CH3COOH = LuCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuCH3COO+2 -# Enthalpy of formation: -288.534 kcal/mol - -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HCO3- = LuCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.0392 - -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ -# Enthalpy of formation: -314.1 kcal/mol - -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 Cl- = LuCl++ - -llnl_gamma 4.5 - log_k -0.0579 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 -# Enthalpy of formation: -204.6 kcal/mol - -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Lu+++ = LuCl2+ - -llnl_gamma 4.0 - log_k -0.6289 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ -# Enthalpy of formation: -244 kcal/mol - -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Lu+++ = LuCl3 - -llnl_gamma 3.0 - log_k -1.1999 - -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 -# Enthalpy of formation: -286.846 kcal/mol - -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Lu+++ = LuCl4- - -llnl_gamma 4.0 - log_k -1.771 - -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- -# Enthalpy of formation: -333.8 kcal/mol - -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 F- = LuF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 -# Enthalpy of formation: -241.9 kcal/mol - -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Lu+++ = LuF2+ - -llnl_gamma 4.0 - log_k +8.4442 - -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ -# Enthalpy of formation: -324.8 kcal/mol - -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Lu+++ = LuF3 - -llnl_gamma 3.0 - log_k +11.0999 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 -# Enthalpy of formation: -411.3 kcal/mol - -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Lu+++ = LuF4- - -llnl_gamma 4.0 - log_k +13.2967 - -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- -# Enthalpy of formation: -503.8 kcal/mol - -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+ = LuH2PO4++ - -llnl_gamma 4.5 - log_k +9.5950 - -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 -# Enthalpy of formation: -482.4 kcal/mol - -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HCO3- = LuHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 -# Enthalpy of formation: -332.4 kcal/mol - -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HPO4-- = LuHPO4+ - -llnl_gamma 4.0 - log_k +6.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Lu+++ = LuNO3++ - -llnl_gamma 4.5 - log_k +0.5813 - -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 -# Enthalpy of formation: -227.3 kcal/mol - -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 H2O = LuO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.3108 - -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ -# Enthalpy of formation: -212.4 kcal/mol - -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Lu+++ = LuO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -31.9411 - -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- -# Enthalpy of formation: -242.7 kcal/mol - -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Lu+++ = LuO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -23.878 - -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H -# Enthalpy of formation: -255.1 kcal/mol - -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 H2O = LuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6143 - -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 -# Enthalpy of formation: -219 kcal/mol - -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HPO4-- = LuPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Lu+++ = LuSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ -# Enthalpy of formation: -380.63 kcal/mol - -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Mg++ = Mg(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.473 - -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(CH3COO)2 -# Enthalpy of formation: -349.26 kcal/mol - -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005 -# -Range: 0-300 - -4.0000 Mg++ + 4.0000 H2O = Mg4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -39.75 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3 = MgB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.3467 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 CH3COOH = MgCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.4781 - -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ -# Enthalpy of formation: -229.48 kcal/mol - -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 HCO3- = MgCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.3499 - -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 -# Enthalpy of formation: -270.57 kcal/mol - -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 Cl- = MgCl+ - -llnl_gamma 4.0 - log_k -0.1349 - -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ -# Enthalpy of formation: -151.44 kcal/mol - -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 F- = MgF+ - -llnl_gamma 4.0 - log_k +1.3524 - -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ -# Enthalpy of formation: -190.95 kcal/mol - -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+ = MgH2PO4+ - -llnl_gamma 4.0 - log_k +1.6600 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 HCO3- = MgHCO3+ - -llnl_gamma 4.0 - log_k +1.0357 - -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ -# Enthalpy of formation: -275.75 kcal/mol - -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 HPO4-- = MgHPO4 - -llnl_gamma 3.0 - log_k +2.9100 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Mg++ = MgP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.4727 - -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 -# Enthalpy of formation: -2725.74 kJ/mol - -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 HPO4-- = MgPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.7328 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Mg++ = MgSO4 - -llnl_gamma 3.0 - log_k +2.4117 - -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 -# Enthalpy of formation: -1355.96 kJ/mol - -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001 -# -Range: 0-200 - -2.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.4547 - -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)2 -# Enthalpy of formation: -287.67 kcal/mol - -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.8747 - -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)3- -# Enthalpy of formation: -408.28 kcal/mol - -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006 -# -Range: 0-300 - -2.0000 NO3- + 1.0000 Mn++ = Mn(NO3)2 - -llnl_gamma 3.0 - log_k +0.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Mn++ = Mn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -22.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Mn++ = Mn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -34.2278 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Mn++ = Mn(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -48.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 2.0000 Mn++ = Mn2(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Mn++ + 1.0000 H2O = Mn2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -10.56 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 CH3COOH = MnCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.5404 - -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnCH3COO+ -# Enthalpy of formation: -169.56 kcal/mol - -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005 -# -Range: 0-300 - -1.0000 Mn++ + 1.0000 HCO3- = MnCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.8088 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 Cl- = MnCl+ - -llnl_gamma 4.0 - log_k +0.3013 - -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ -# Enthalpy of formation: -88.28 kcal/mol - -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Mn++ = MnCl3- - -llnl_gamma 4.0 - log_k -0.3324 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 F- = MnF+ - -llnl_gamma 4.0 - log_k +1.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+ = MnH2PO4+ - -llnl_gamma 4.0 - log_k +8.5554 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HCO3- = MnHCO3+ - -llnl_gamma 4.0 - log_k +0.8816 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- = MnHPO4 - -llnl_gamma 3.0 - log_k +3.5800 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Mn++ = MnNO3+ - -llnl_gamma 4.0 - log_k +0.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.5000 H2O + 1.2500 O2 + 1.0000 Mn++ = MnO4- +3.0000 H+ - -llnl_gamma 3.5 - log_k -20.2963 - -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- -# Enthalpy of formation: -129.4 kcal/mol - -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005 -# -Range: 0-300 - -1.0000 Mn++ + 1.0000 H2O = MnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -10.59 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- = MnPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.1318 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Mn++ = MnSO4 - -llnl_gamma 3.0 - log_k +2.3529 - -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 -# Enthalpy of formation: -266.75 kcal/mol - -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002 -# -Range: 0-300 - -1.0000 SeO4-- + 1.0000 Mn++ = MnSeO4 - -llnl_gamma 3.0 - log_k +2.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 NH3 = NH4(CH3COO)2- +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.1928 - -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(CH3COO)2- -# Enthalpy of formation: -265.2 kcal/mol - -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006 -# -Range: 0-300 - -1.0000 NH3 + 1.0000 H+ = NH4+ - -llnl_gamma 2.5 - log_k +9.2410 - -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ -# Enthalpy of formation: -31.85 kcal/mol - -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001 -# -Range: 0-300 - -1.0000 NH3 + 1.0000 CH3COOH = NH4CH3COO - -llnl_gamma 3.0 - log_k +4.6964 - -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4CH3COO -# Enthalpy of formation: -147.23 kcal/mol - -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+ = NH4SO4- - -llnl_gamma 4.0 - log_k +0.9400 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sb(OH)3 + 1.0000 NH3 = NH4SbO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k -2.5797 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Na+ = Na(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.9989 - -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(CH3COO)2- -# Enthalpy of formation: -292.4 kcal/mol - -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002 -# -Range: 0-300 - -1.0000 O_phthalate-2 + 1.0000 Na+ = Na(O_phthalate)- - -llnl_gamma 4.0 - log_k +0.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Na+ + 2.0000 HPO4-- = Na2P2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +0.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++ = NaAlO2 +4.0000 H+ - -llnl_gamma 3.0 - log_k -23.6266 - -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 -# Enthalpy of formation: -277.259 kcal/mol - -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3 = NaB(OH)4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.974 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Na+ + 1.0000 Br- = NaBr - -llnl_gamma 3.0 - log_k -1.3568 - -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr -# Enthalpy of formation: -84.83 kcal/mol - -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 CH3COOH = NaCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8606 - -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaCH3COO -# Enthalpy of formation: -173.54 kcal/mol - -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 HCO3- = NaCO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.8144 - -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- -# Enthalpy of formation: -935.885 kJ/mol - -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 Cl- = NaCl - -llnl_gamma 3.0 - log_k -0.777 - -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl -# Enthalpy of formation: -96.12 kcal/mol - -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 F- = NaF - -llnl_gamma 3.0 - log_k -0.9976 - -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF -# Enthalpy of formation: -135.86 kcal/mol - -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 HCO3- = NaHCO3 - -llnl_gamma 3.0 - log_k +0.1541 - -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 -# Enthalpy of formation: -944.007 kJ/mol - -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001 -# -Range: 0-200 - -2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+ = NaHP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +6.8498 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Na+ + 1.0000 HPO4-- = NaHPO4- - -llnl_gamma 4.0 - log_k +0.9200 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O = NaHSiO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.304 - -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 -# Enthalpy of formation: -332.74 kcal/mol - -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 I- = NaI - -llnl_gamma 3.0 - log_k -1.54 - -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI -# Enthalpy of formation: -69.28 kcal/mol - -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 H2O = NaOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -14.7948 - -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH -# Enthalpy of formation: -112.927 kcal/mol - -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001 -# -Range: 0-300 - -2.0000 HPO4-- + 1.0000 Na+ = NaP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k -1.4563 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Na+ = NaSO4- - -llnl_gamma 4.0 - log_k +0.8200 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9771 - -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)2+ -# Enthalpy of formation: -404.11 kcal/mol - -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.2976 - -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)3 -# Enthalpy of formation: -524.09 kcal/mol - -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Nd+++ = Nd(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Nd+++ = Nd(HPO4)2- - -llnl_gamma 4.0 - log_k +9.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with NdO2- -#4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -37.0803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Nd+++ = Nd(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Nd+++ = Nd(SO4)2- - -llnl_gamma 4.0 - log_k -255.7478 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Nd+++ + 2.0000 H2O = Nd2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -13.8902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Nd+++ + 1.0000 CH3COOH = NdCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0891 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdCH3COO+2 -# Enthalpy of formation: -285.47 kcal/mol - -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HCO3- = NdCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.6256 - -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ -# Enthalpy of formation: -309.5 kcal/mol - -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 Cl- = NdCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 -# Enthalpy of formation: -203 kcal/mol - -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Nd+++ = NdCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ -# Enthalpy of formation: -241.5 kcal/mol - -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Nd+++ = NdCl3 - -llnl_gamma 3.0 - log_k -0.3203 - -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 -# Enthalpy of formation: -282.7 kcal/mol - -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Nd+++ = NdCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- -# Enthalpy of formation: -327 kcal/mol - -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 F- = NdF++ - -llnl_gamma 4.5 - log_k +4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 -# Enthalpy of formation: -241.2 kcal/mol - -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Nd+++ = NdF2+ - -llnl_gamma 4.0 - log_k +7.5646 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ -# Enthalpy of formation: -323.5 kcal/mol - -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002 -# -Range: 0-300 - -3.0000 F- + 1.0000 Nd+++ = NdF3 - -llnl_gamma 3.0 - log_k +9.8809 - -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 -# Enthalpy of formation: -408.9 kcal/mol - -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Nd+++ = NdF4- - -llnl_gamma 4.0 - log_k +11.8307 - -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- -# Enthalpy of formation: -498.7 kcal/mol - -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+ = NdH2PO4++ - -llnl_gamma 4.5 - log_k +9.5152 - -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 -# Enthalpy of formation: -479.076 kcal/mol - -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HCO3- = NdHCO3++ - -llnl_gamma 4.5 - log_k +1.8457 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 -# Enthalpy of formation: -329.2 kcal/mol - -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HPO4-- = NdHPO4+ - -llnl_gamma 4.0 - log_k +5.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Nd+++ + 1.0000 NO3- = NdNO3++ - -llnl_gamma 4.5 - log_k +0.7902 - -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 -# Enthalpy of formation: -222.586 kcal/mol - -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 H2O = NdO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -17.0701 - -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ -# Enthalpy of formation: -207 kcal/mol - -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002 -# -Range: 0-300 -2.0000 H2O + 1.0000 Nd+++ = NdO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -37.0721 - -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- -# Enthalpy of formation: -231.7 kcal/mol - -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Nd+++ = NdO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.3702 - -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H -# Enthalpy of formation: -248 kcal/mol - -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 H2O = NdOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.1274 - -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 -# Enthalpy of formation: -215.5 kcal/mol - -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HPO4-- = NdPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.5218 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Nd+++ = NdSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ -# Enthalpy of formation: -379.1 kcal/mol - -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1908 - -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)2 -# Enthalpy of formation: -251.28 kcal/mol - -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.3543 - -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)3- -# Enthalpy of formation: -374.03 kcal/mol - -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006 -# -Range: 0-300 - -2.0000 NH3 + 1.0000 Ni++ = Ni(NH3)2++ - -llnl_gamma 4.5 - log_k +5.0598 - -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 -# Enthalpy of formation: -246.398 kJ/mol - -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001 -# -Range: 0-300 - -6.0000 NH3 + 1.0000 Ni++ = Ni(NH3)6++ - -llnl_gamma 4.5 - log_k +8.7344 - -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 -# Enthalpy of formation: -630.039 kJ/mol - -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001 -# -Range: 0-300 - -2.0000 NO3- + 1.0000 Ni++ = Ni(NO3)2 - -llnl_gamma 3.0 - log_k +0.1899 - -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 -# Enthalpy of formation: -469.137 kJ/mol - -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001 -# -Range: 0-200 - -2.0000 H2O + 1.0000 Ni++ = Ni(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -19.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Ni++ = Ni(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -30.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Ni++ + 1.0000 H2O = Ni2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -10.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Ni++ + 4.0000 H2O = Ni4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -27.6803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 Br- = NiBr+ - -llnl_gamma 4.0 - log_k -0.37 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 CH3COOH = NiCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.3278 - -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiCH3COO+ -# Enthalpy of formation: -131.45 kcal/mol - -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005 -# -Range: 0-300 - -1.0000 Ni++ + 1.0000 Cl- = NiCl+ - -llnl_gamma 4.0 - log_k -0.9962 - -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ -# Enthalpy of formation: -51.4 kcal/mol - -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001 -# -Range: 0-300 - -2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+ = NiHP2O7- +1.0000 H2O - -llnl_gamma 4.0 - log_k +9.2680 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 NO3- = NiNO3+ - -llnl_gamma 4.0 - log_k +0.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ni++ = NiP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.1012 - -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 -# Enthalpy of formation: -2342.61 kJ/mol - -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 Ni++ = NiSO4 - -llnl_gamma 3.0 - log_k +2.1257 - -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 -# Enthalpy of formation: -229.734 kcal/mol - -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001 -# -Range: 0-200 - -1.0000 SeO4-- + 1.0000 Ni++ = NiSeO4 - -llnl_gamma 3.0 - log_k +2.6700 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 -# Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 Np++++ = Np(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -13.344 - -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 -# Enthalpy of formation: -935.22 kcal/mol - -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002 -# -Range: 0-300 - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++ = Np(H2PO4)2+ - -llnl_gamma 4.0 - log_k +3.7000 - -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ -# Enthalpy of formation: -743.981 kcal/mol - -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002 -# -Range: 25-150 - -3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++ = Np(H2PO4)3 - -llnl_gamma 3.0 - log_k +5.6000 - -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 -# Enthalpy of formation: -1057.65 kcal/mol - -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002 -# -Range: 25-150 - -2.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)2 - -llnl_gamma 3.0 - log_k +23.7000 - -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 -# Enthalpy of formation: -758.94 kcal/mol - -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001 -# -Range: 25-150 - -3.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)3-- - -llnl_gamma 4.0 - log_k +33.4000 - -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 -# Enthalpy of formation: -1070.07 kcal/mol - -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002 -# -Range: 25-150 - -4.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)4---- - -llnl_gamma 4.0 - log_k +43.2000 - -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 -# Enthalpy of formation: -1384.18 kcal/mol - -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003 -# -Range: 25-150 - -5.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)5-6 - -llnl_gamma 4.0 - log_k +52.0000 - -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 -# Enthalpy of formation: -1696.93 kcal/mol - -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003 -# -Range: 25-150 - -2.0000 H2O + 1.0000 Np++++ = Np(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -2.8 - -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 -# Enthalpy of formation: -251.102 kcal/mol - -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003 -# -Range: 25-150 - -3.0000 H2O + 1.0000 Np++++ = Np(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -5.8 - -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ -# Enthalpy of formation: -314.048 kcal/mol - -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003 -# -Range: 25-150 - -4.0000 H2O + 1.0000 Np++++ = Np(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -9.6 - -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 -# Enthalpy of formation: -379.964 kcal/mol - -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003 -# -Range: 25-150 - -2.0000 SO4-- + 1.0000 Np++++ = Np(SO4)2 - -llnl_gamma 3.0 - log_k +9.9000 - -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 -# Enthalpy of formation: -558.126 kcal/mol - -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002 -# -Range: 25-150 - -1.0000 Np++++ + 1.0000 Cl- = NpCl+++ - -llnl_gamma 5.0 - log_k +0.2000 - -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 -# Enthalpy of formation: -167.951 kcal/mol - -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002 -# -Range: 25-150 - -2.0000 Cl- + 1.0000 Np++++ = NpCl2++ - -llnl_gamma 4.5 - log_k -0.1 - -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 -# Enthalpy of formation: -190.147 kcal/mol - -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002 -# -Range: 25-150 - -1.0000 Np++++ + 1.0000 F- = NpF+++ - -llnl_gamma 5.0 - log_k +8.7000 - -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 -# Enthalpy of formation: -213.859 kcal/mol - -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005 -# -Range: 25-150 - -2.0000 F- + 1.0000 Np++++ = NpF2++ - -llnl_gamma 4.5 - log_k +15.4000 - -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 -# Enthalpy of formation: -291.746 kcal/mol - -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002 -# -Range: 25-150 - -1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+ = NpH2PO4++ - -llnl_gamma 4.5 - log_k +2.4000 - -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 -# Enthalpy of formation: -433.34 kcal/mol - -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003 -# -Range: 25-150 - -1.0000 Np++++ + 1.0000 HPO4-- = NpHPO4++ - -llnl_gamma 4.5 - log_k +12.9000 - -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 -# Enthalpy of formation: -439.899 kcal/mol - -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003 -# -Range: 25-150 - -2.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.6576 - -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 -# Enthalpy of formation: -521.77 kcal/mol - -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -13.6576 - -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 -# Enthalpy of formation: -549.642 kcal/mol - -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002 -# -Range: 0-300 - -3.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)3-5 +3.0000 H+ - -llnl_gamma 4.0 - log_k -22.4864 - -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 -# Enthalpy of formation: -711.667 kcal/mol - -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002 -# -Range: 0-300 - -3.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)3---- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.5864 - -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 -# Enthalpy of formation: -699.601 kcal/mol - -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002 -# -Range: 0-300 - -1.0000 NpO2+ + 1.0000 HCO3- = NpO2CO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.7288 - -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- -# Enthalpy of formation: -382.113 kcal/mol - -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002 -# -Range: 0-300 - -1.0000 NpO2+ + 1.0000 Cl- = NpO2Cl - -llnl_gamma 3.0 - log_k -0.4 - -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl -# Enthalpy of formation: -269.986 kcal/mol - -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 Cl- = NpO2Cl+ - -llnl_gamma 4.0 - log_k -0.2 - -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ -# Enthalpy of formation: -242.814 kcal/mol - -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002 -# -Range: 25-150 - -1.0000 NpO2+ + 1.0000 F- = NpO2F - -llnl_gamma 3.0 - log_k +1.0000 - -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F -# Enthalpy of formation: -305.709 kcal/mol - -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 F- = NpO2F+ - -llnl_gamma 4.0 - log_k +4.6000 - -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ -# Enthalpy of formation: -285.598 kcal/mol - -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002 -# -Range: 25-150 - -2.0000 F- + 1.0000 NpO2++ = NpO2F2 - -llnl_gamma 3.0 - log_k +7.8000 - -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 -# Enthalpy of formation: -365.337 kcal/mol - -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001 -# -Range: 25-150 - -1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4 - -llnl_gamma 3.0 - log_k +0.6000 - -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 -# Enthalpy of formation: -538.087 kcal/mol - -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4+ - -llnl_gamma 4.0 - log_k +2.3000 - -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ -# Enthalpy of formation: -512.249 kcal/mol - -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 HPO4-- = NpO2HPO4 - -llnl_gamma 3.0 - log_k +8.2000 - -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 -# Enthalpy of formation: -516.022 kcal/mol - -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003 -# -Range: 25-150 - -1.0000 NpO2+ + 1.0000 HPO4-- = NpO2HPO4- - -llnl_gamma 4.0 - log_k +3.5000 - -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- -# Enthalpy of formation: -530.642 kcal/mol - -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003 -# -Range: 25-150 - -1.0000 NpO2+ + 1.0000 H2O = NpO2OH +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.9 - -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH -# Enthalpy of formation: -291.635 kcal/mol - -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 H2O = NpO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.2 - -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ -# Enthalpy of formation: -263.608 kcal/mol - -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002 -# -Range: 25-150 - -1.0000 SO4-- + 1.0000 NpO2++ = NpO2SO4 - -llnl_gamma 3.0 - log_k +3.3000 - -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 -# Enthalpy of formation: -418.308 kcal/mol - -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002 -# -Range: 25-150 - -1.0000 SO4-- + 1.0000 NpO2+ = NpO2SO4- - -llnl_gamma 4.0 - log_k +0.4000 - -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- -# Enthalpy of formation: -446.571 kcal/mol - -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002 -# -Range: 25-150 - -1.0000 Np+++ + 1.0000 H2O = NpOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7 - -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 -# Enthalpy of formation: -182.322 kcal/mol - -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002 -# -Range: 25-150 - -1.0000 Np++++ + 1.0000 H2O = NpOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -1 - -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 -# Enthalpy of formation: -189.013 kcal/mol - -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001 -# -Range: 25-150 - -1.0000 SO4-- + 1.0000 Np++++ = NpSO4++ - -llnl_gamma 4.5 - log_k +5.5000 - -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 -# Enthalpy of formation: -345.331 kcal/mol - -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002 -# -Range: 25-150 - -1.0000 H2O = OH- +1.0000 H+ - -llnl_gamma 3.5 - log_k -13.9951 - -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- -# Enthalpy of formation: -54.977 kcal/mol - -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001 -# -Range: 0-300 - -2.0000 HPO4-- = P2O7---- +1.0000 H2O - -llnl_gamma 4.0 - log_k -3.7463 - -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 -# Enthalpy of formation: -2271.1 kJ/mol - -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002 -# -Range: 0-300 - -3.0000 H+ + 1.0000 HPO4-- = PH4+ +2.0000 O2 - -llnl_gamma 4.0 - log_k -212.7409 - -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 F- = PO3F-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.1993 - -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- = PO4--- +1.0000 H+ - -llnl_gamma 4.0 - log_k -12.3218 - -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 -# Enthalpy of formation: -305.3 kcal/mol - -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000 -# -Range: 0-300 - -2.0000 BrO3- + 1.0000 Pb++ = Pb(BrO3)2 - -llnl_gamma 3.0 - log_k +5.1939 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.1133 - -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)2 -# Enthalpy of formation: -229.46 kcal/mol - -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -8.972 - -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)3- -# Enthalpy of formation: -348.76 kcal/mol - -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Pb++ = Pb(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -11.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 ClO3- + 1.0000 Pb++ = Pb(ClO3)2 - -llnl_gamma 3.0 - log_k -0.5133 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Pb++ = Pb(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -17.0902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Pb++ = Pb(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -28.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Pb++ = Pb(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.2455 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Pb++ + 1.0000 H2O = Pb2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -6.3951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Pb++ = Pb3(OH)4++ +4.0000 H+ - -llnl_gamma 4.5 - log_k -23.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Pb++ + 4.0000 H2O = Pb4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -20.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -8.0000 H2O + 6.0000 Pb++ = Pb6(OH)8++++ +8.0000 H+ - -llnl_gamma 5.5 - log_k -43.5606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 Br- = PbBr+ - -llnl_gamma 4.0 - log_k +1.1831 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Pb++ = PbBr2 - -llnl_gamma 3.0 - log_k +1.5062 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Pb++ = PbBr3- - -llnl_gamma 4.0 - log_k +1.2336 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 BrO3- = PbBrO3+ - -llnl_gamma 4.0 - log_k +1.9373 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 CH3COOH = PbCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.3603 - -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbCH3COO+ -# Enthalpy of formation: -115.88 kcal/mol - -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004 -# -Range: 0-300 - -1.0000 Pb++ + 1.0000 HCO3- = PbCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7488 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 Cl- = PbCl+ - -llnl_gamma 4.0 - log_k +1.4374 - -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ -# Enthalpy of formation: -38.63 kcal/mol - -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Pb++ = PbCl2 - -llnl_gamma 3.0 - log_k +2.0026 - -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 -# Enthalpy of formation: -77.7 kcal/mol - -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Pb++ = PbCl3- - -llnl_gamma 4.0 - log_k +1.6881 - -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- -# Enthalpy of formation: -117.7 kcal/mol - -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Pb++ = PbCl4-- - -llnl_gamma 4.0 - log_k +1.4909 - -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 -# Enthalpy of formation: -161.23 kcal/mol - -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 -# -Range: 0-300 - -1.0000 Pb++ + 1.0000 ClO3- = PbClO3+ - -llnl_gamma 4.0 - log_k -0.2208 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 F- = PbF+ - -llnl_gamma 4.0 - log_k +0.8284 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Pb++ = PbF2 - -llnl_gamma 3.0 - log_k +1.6132 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+ = PbH2PO4+ - -llnl_gamma 4.0 - log_k +1.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HPO4-- = PbHPO4 - -llnl_gamma 3.0 - log_k +3.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 I- = PbI+ - -llnl_gamma 4.0 - log_k +1.9597 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Pb++ = PbI2 - -llnl_gamma 3.0 - log_k +2.7615 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Pb++ = PbI3- - -llnl_gamma 4.0 - log_k +3.3355 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Pb++ = PbI4-- - -llnl_gamma 4.0 - log_k +4.0672 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 NO3- = PbNO3+ - -llnl_gamma 4.0 - log_k +1.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 H2O = PbOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pb++ = PbP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Thiocyanate- + 1.0000 Pb++ = PbThiocyanate+ - -llnl_gamma 4.0 - log_k +0.9827 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pd++ + 1.0000 Cl- = PdCl+ - -llnl_gamma 4.0 - log_k +6.0993 - -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ -# Enthalpy of formation: -5.5 kcal/mol - -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Pd++ = PdCl2 - -llnl_gamma 3.0 - log_k +10.7327 - -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 -# Enthalpy of formation: -53.6 kcal/mol - -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Pd++ = PdCl3- - -llnl_gamma 4.0 - log_k +13.0937 - -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- -# Enthalpy of formation: -102 kcal/mol - -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Pd++ = PdCl4-- - -llnl_gamma 4.0 - log_k +15.1615 - -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 -# Enthalpy of formation: -154 kcal/mol - -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002 -# -Range: 0-300 - -1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+ - -llnl_gamma 3.0 - log_k -2.19 - -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO -# Enthalpy of formation: -24.7 kcal/mol - -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001 -# -Range: 0-300 - -1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -1.0905 - -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ -# Enthalpy of formation: -27 kcal/mol - -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Pm+++ = Pm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.9576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pm+++ = Pm(HPO4)2- - -llnl_gamma 4.0 - log_k +9.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Pm+++ = Pm(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.7902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Pm+++ = Pm(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pm+++ = Pm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.6837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Pm+++ = Pm(SO4)2- - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HCO3- = PmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.6288 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 Cl- = PmCl++ - -llnl_gamma 4.5 - log_k +0.3400 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 F- = PmF++ - -llnl_gamma 4.5 - log_k +3.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+ = PmH2PO4++ - -llnl_gamma 4.5 - log_k +9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HCO3- = PmHCO3++ - -llnl_gamma 4.5 - log_k +2.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- = PmHPO4+ - -llnl_gamma 4.0 - log_k +5.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 NO3- = PmNO3++ - -llnl_gamma 4.5 - log_k +1.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 H2O = PmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- = PmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.3718 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Pm+++ = PmSO4+ - -llnl_gamma 4.0 - log_k +3.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.8525 - -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)2+ -# Enthalpy of formation: -406.71 kcal/mol - -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.2023 - -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)3 -# Enthalpy of formation: -526.75 kcal/mol - -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Pr+++ = Pr(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.1076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pr+++ = Pr(HPO4)2- - -llnl_gamma 4.0 - log_k +8.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pr+++ = Pr(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.5637 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Pr+++ = Pr(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pr+++ + 1.0000 CH3COOH = PrCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0451 - -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 -# Enthalpy of formation: -287.88 kcal/mol - -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HCO3- = PrCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.7722 - -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ -# Enthalpy of formation: -311.6 kcal/mol - -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 Cl- = PrCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 -# Enthalpy of formation: -205.3 kcal/mol - -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Pr+++ = PrCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ -# Enthalpy of formation: -243.8 kcal/mol - -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Pr+++ = PrCl3 - -llnl_gamma 3.0 - log_k -0.3203 - -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 -# Enthalpy of formation: -285.2 kcal/mol - -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Pr+++ = PrCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- -# Enthalpy of formation: -329.5 kcal/mol - -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 F- = PrF++ - -llnl_gamma 4.5 - log_k +4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 -# Enthalpy of formation: -243.4 kcal/mol - -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Pr+++ = PrF2+ - -llnl_gamma 4.0 - log_k +7.3447 - -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ -# Enthalpy of formation: -325.6 kcal/mol - -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Pr+++ = PrF3 - -llnl_gamma 3.0 - log_k +9.6610 - -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 -# Enthalpy of formation: -410.8 kcal/mol - -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Pr+++ = PrF4- - -llnl_gamma 4.0 - log_k +11.5375 - -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- -# Enthalpy of formation: -500.7 kcal/mol - -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+ = PrH2PO4++ - -llnl_gamma 4.5 - log_k +9.5950 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 -# Enthalpy of formation: -481.5 kcal/mol - -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HCO3- = PrHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 -# Enthalpy of formation: -336.8 kcal/mol - -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HPO4-- = PrHPO4+ - -llnl_gamma 4.0 - log_k +5.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pr+++ + 1.0000 NO3- = PrNO3++ - -llnl_gamma 4.5 - log_k +0.6546 - -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 -# Enthalpy of formation: -224.9 kcal/mol - -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 H2O = PrO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -17.29 - -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ -# Enthalpy of formation: -209 kcal/mol - -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Pr+++ = PrO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -37.5852 - -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- -# Enthalpy of formation: -233.4 kcal/mol - -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Pr+++ = PrO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.5901 - -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H -# Enthalpy of formation: -250.1 kcal/mol - -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 H2O = PrOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.274 - -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 -# Enthalpy of formation: -217.7 kcal/mol - -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HPO4-- = PrPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Pr+++ = PrSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ -# Enthalpy of formation: -381.5 kcal/mol - -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002 -# -Range: 0-300 - -2.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)2 - -llnl_gamma 3.0 - log_k +23.8483 - -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 -# Enthalpy of formation: -3094.13 kJ/mol - -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002 -# -Range: 0-200 - -3.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)3-- - -llnl_gamma 4.0 - log_k +33.4599 - -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 -# Enthalpy of formation: -4418.63 kJ/mol - -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002 -# -Range: 0-300 - -4.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)4---- - -llnl_gamma 4.0 - log_k +43.2467 - -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 -# Enthalpy of formation: -5781.7 kJ/mol - -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Pu++++ = Pu(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -2.3235 - -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 -# Enthalpy of formation: -1033.22 kJ/mol - -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001 -# -Range: 0-300 - -3.0000 H2O + 1.0000 Pu++++ = Pu(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -5.281 - -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ -# Enthalpy of formation: -1296.83 kJ/mol - -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002 -# -Range: 0-300 - -4.0000 H2O + 1.0000 Pu++++ = Pu(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -9.5174 - -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 -# Enthalpy of formation: -1570.13 kJ/mol - -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002 -# -Range: 0-200 - -2.0000 SO4-- + 1.0000 Pu++++ = Pu(SO4)2 - -llnl_gamma 3.0 - log_k +10.2456 - -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 -# Enthalpy of formation: -2314.08 kJ/mol - -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002 -# -Range: 0-200 - -2.0000 SO4-- + 1.0000 Pu+++ = Pu(SO4)2- - -llnl_gamma 4.0 - log_k +6.3200 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pu++++ + 1.0000 F- = PuF+++ - -llnl_gamma 5.0 - log_k +8.4600 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Pu++++ = PuF2++ - -llnl_gamma 4.5 - log_k +15.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Pu++++ = PuF3+ - -llnl_gamma 4.0 - log_k +5.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Pu++++ = PuF4 - -llnl_gamma 3.0 - log_k +4.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+ = PuH2PO4++ - -llnl_gamma 4.5 - log_k +9.6817 - -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 -# Enthalpy of formation: -1855.04 kJ/mol - -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002 -# -Range: 0-300 - -1.0000 Pu++++ + 1.0000 HPO4-- = PuHPO4++ - -llnl_gamma 4.5 - log_k +13.0103 - -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 -# Enthalpy of formation: -1787.67 kJ/mol - -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 PuO2++ = PuO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.7428 - -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 -# Enthalpy of formation: -2149.11 kJ/mol - -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002 -# -Range: 0-300 - -1.0000 PuO2++ + 1.0000 Cl- = PuO2Cl+ - -llnl_gamma 4.0 - log_k -0.2084 - -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ -# Enthalpy of formation: -977.045 kJ/mol - -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001 -# -Range: 0-300 - -1.0000 PuO2++ + 1.0000 F- = PuO2F+ - -llnl_gamma 4.0 - log_k +5.6674 - -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ -# Enthalpy of formation: -1162.13 kJ/mol - -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 PuO2++ = PuO2F2 - -llnl_gamma 3.0 - log_k +10.9669 - -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 -# Enthalpy of formation: -1507.75 kJ/mol - -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001 -# -Range: 0-200 - -3.0000 F- + 1.0000 PuO2++ = PuO2F3- - -llnl_gamma 4.0 - log_k +15.9160 - -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- -# Enthalpy of formation: -1857.02 kJ/mol - -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 PuO2++ = PuO2F4-- - -llnl_gamma 4.0 - log_k +18.7628 - -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 -# Enthalpy of formation: -2202.95 kJ/mol - -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002 -# -Range: 0-300 - -1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+ = PuO2H2PO4+ - -llnl_gamma 4.0 - log_k +11.2059 - -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ -# Enthalpy of formation: -2120.3 kJ/mol - -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001 -# -Range: 0-300 - -1.0000 PuO2+ + 1.0000 H2O = PuO2OH +1.0000 H+ - -llnl_gamma 3.0 - log_k -9.6674 - -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH -# Enthalpy of formation: -1130.85 kJ/mol - -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001 -# -Range: 0-200 - -1.0000 PuO2++ + 1.0000 H2O = PuO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.6379 - -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ -# Enthalpy of formation: -1062.13 kJ/mol - -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 PuO2++ = PuO2SO4 - -llnl_gamma 3.0 - log_k +3.2658 - -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 -# Enthalpy of formation: -1711.11 kJ/mol - -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001 -# -Range: 0-200 - -1.0000 Pu+++ + 1.0000 H2O = PuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.968 - -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 -# Enthalpy of formation: -823.876 kJ/mol - -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005 -# -Range: 0-300 - -1.0000 Pu++++ + 1.0000 H2O = PuOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.5048 - -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 -# Enthalpy of formation: -773.549 kJ/mol - -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 Pu+++ = PuSO4+ - -llnl_gamma 4.0 - log_k +3.4935 - -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ -# Enthalpy of formation: -1486.55 kJ/mol - -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 Pu++++ = PuSO4++ - -llnl_gamma 4.5 - log_k +5.7710 - -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 -# Enthalpy of formation: -1433.16 kJ/mol - -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ra++ = Ra(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.9018 - -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(CH3COO)2 -# Enthalpy of formation: -353.26 kcal/mol - -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005 -# -Range: 0-300 - -1.0000 Ra++ + 1.0000 CH3COOH = RaCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.709 - -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaCH3COO+ -# Enthalpy of formation: -239.38 kcal/mol - -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Rb+ = Rb(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.7636 - -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(CH3COO)2- -# Enthalpy of formation: -292.49 kcal/mol - -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 Br- = RbBr - -llnl_gamma 3.0 - log_k -1.2168 - -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr -# Enthalpy of formation: -85.73 kcal/mol - -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 CH3COOH = RbCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7279 - -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbCH3COO -# Enthalpy of formation: -174.95 kcal/mol - -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 Cl- = RbCl - -llnl_gamma 3.0 - log_k -0.9595 - -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl -# Enthalpy of formation: -96.8 kcal/mol - -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 F- = RbF - -llnl_gamma 3.0 - log_k +0.9602 - -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF -# Enthalpy of formation: -139.71 kcal/mol - -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 I- = RbI - -llnl_gamma 3.0 - log_k -0.8136 - -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI -# Enthalpy of formation: -71.92 kcal/mol - -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)2+ - -llnl_gamma 4.0 - log_k +3.7527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)3 - -llnl_gamma 3.0 - log_k +4.2976 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Ru+++ = Ru(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ru(OH)2++ + 1.0000 Cl- = Ru(OH)2Cl+ - -llnl_gamma 4.0 - log_k +1.3858 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl2 - -llnl_gamma 3.0 - log_k +1.8081 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl3- - -llnl_gamma 4.0 - log_k +1.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl4-- - -llnl_gamma 4.0 - log_k +2.7052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru(OH)2++ = Ru(OH)2SO4 - -llnl_gamma 3.0 - log_k +1.7941 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 -# Enthalpy of formation: -0 kcal/mol - -#3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ -# Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 -# 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 log_k +0.1610 -#1 + 2 + 3 -2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ - -llnl_gamma 3.0 -# log_k +18.0322 - log_k -7.0538 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Ru+++ = Ru(SO4)2- - -llnl_gamma 4.0 - log_k +3.0627 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -4.0000 Ru(OH)2++ + 4.0000 H2O = Ru4(OH)12++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k +7.1960 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ru++ + 1.0000 Cl- = RuCl+ - -llnl_gamma 4.0 - log_k -0.4887 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ru+++ + 1.0000 Cl- = RuCl++ - -llnl_gamma 4.5 - log_k +2.1742 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Ru+++ = RuCl4- - -llnl_gamma 4.0 - log_k +4.1418 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- -# Enthalpy of formation: -0 kcal/mol - -5.0000 Cl- + 1.0000 Ru+++ = RuCl5-- - -llnl_gamma 4.0 - log_k +3.8457 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 -# Enthalpy of formation: -0 kcal/mol - -6.0000 Cl- + 1.0000 Ru+++ = RuCl6--- - -llnl_gamma 4.0 - log_k +3.4446 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ru+++ + 1.0000 H2O = RuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2392 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru++ = RuSO4 - -llnl_gamma 3.0 - log_k +2.3547 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru+++ = RuSO4+ - -llnl_gamma 4.0 - log_k +1.9518 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HS- = S-- +1.0000 H+ - -llnl_gamma 5.0 - log_k -12.9351 - -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 -# Enthalpy of formation: 32.928 kJ/mol - -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001 -# -Range: 0-300 - -2.0000 H+ + 2.0000 SO3-- = S2O5-- + H2O - -llnl_gamma 4.0 - log_k 9.5934 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.12262E+03 0.62883E-01 -0.18005E+04 -0.50798E+02 -0.28132E+02 -# -Range: 0-300 - -2.0000 H+ + 1.0000 SO3-- = SO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k +9.0656 - -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 -# Enthalpy of formation: -77.194 kcal/mol - -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001 -# -Range: 0-300 - -1.0000 Sb(OH)3 + 1.0000 H+ = Sb(OH)2+ +1.0000 H2O - -llnl_gamma 4.0 - log_k +1.4900 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ -# Enthalpy of formation: -0 kcal/mol - - -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001 -# -Range: 0-300 - -1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F- = Sb(OH)2F +1.0000 H2O - -llnl_gamma 3.0 - log_k +7.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F -# Enthalpy of formation: -0 kcal/mol - - -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006 -# -Range: 0-300 - -1.0000 Sb(OH)3 + 1.0000 H2O = Sb(OH)4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- -# Enthalpy of formation: -0 kcal/mol - - -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004 -# -Range: 0-300 - -4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+ = Sb2S4-- +6.0000 H2O - -llnl_gamma 4.0 - log_k +39.1100 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 -# Enthalpy of formation: -0 kcal/mol - - -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002 -# -Range: 0-300 - -4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3 = SbCl4- +3.0000 H2O - -llnl_gamma 4.0 - log_k +3.0720 - -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.7237 - -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)2+ -# Enthalpy of formation: -389.32 kcal/mol - -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -6.6777 - -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)3 -# Enthalpy of formation: -511.84 kcal/mol - -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005 -# -Range: 0-300 - -1.0000 Sc+++ + 1.0000 CH3COOH = ScCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.4294 - -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScCH3COO+2 -# Enthalpy of formation: -268.1 kcal/mol - -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005 -# -Range: 0-300 - -6.0000 F- + 4.0000 H+ + 1.0000 SiO2 = SiF6-- +2.0000 H2O - -llnl_gamma 4.0 - log_k +26.2749 - -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 -# Enthalpy of formation: -571 kcal/mol - -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.7132 - -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)2+ -# Enthalpy of formation: -403.5 kcal/mol - -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -7.8798 - -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)3 -# Enthalpy of formation: -523.91 kcal/mol - -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Sm+++ = Sm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sm+++ = Sm(HPO4)2- - -llnl_gamma 4.0 - log_k +9.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with SmO2- -#4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -36.8803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sm+++ = Sm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Sm+++ = Sm(SO4)2- - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 CH3COOH = SmCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.9205 - -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmCH3COO+2 -# Enthalpy of formation: -284.55 kcal/mol - -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HCO3- = SmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ -# Enthalpy of formation: -308.8 kcal/mol - -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 Cl- = SmCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 -# Enthalpy of formation: -201.7 kcal/mol - -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Sm+++ = SmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ -# Enthalpy of formation: -240.3 kcal/mol - -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Sm+++ = SmCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 -# Enthalpy of formation: -281.7 kcal/mol - -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Sm+++ = SmCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- -# Enthalpy of formation: -326.2 kcal/mol - -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 F- = SmF++ - -llnl_gamma 4.5 - log_k +4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 -# Enthalpy of formation: -239.9 kcal/mol - -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Sm+++ = SmF2+ - -llnl_gamma 4.0 - log_k +7.6379 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ -# Enthalpy of formation: -322.2 kcal/mol - -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002 -# -Range: 0-300 - -3.0000 F- + 1.0000 Sm+++ = SmF3 - -llnl_gamma 3.0 - log_k +10.0275 - -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 -# Enthalpy of formation: -407.7 kcal/mol - -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Sm+++ = SmF4- - -llnl_gamma 4.0 - log_k +11.9773 - -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- -# Enthalpy of formation: -497.7 kcal/mol - -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+ = SmH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 -# Enthalpy of formation: -477.8 kcal/mol - -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HCO3- = SmHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 -# Enthalpy of formation: -327.9 kcal/mol - -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HPO4-- = SmHPO4+ - -llnl_gamma 4.0 - log_k +5.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 NO3- = SmNO3++ - -llnl_gamma 4.5 - log_k +0.8012 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 -# Enthalpy of formation: -221.6 kcal/mol - -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 H2O = SmO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.4837 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ -# Enthalpy of formation: -206.5 kcal/mol - -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Sm+++ = SmO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -35.0197 - -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- -# Enthalpy of formation: -233.5 kcal/mol - -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Sm+++ = SmO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.9304 - -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H -# Enthalpy of formation: -247.7 kcal/mol - -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 H2O = SmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9808 - -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 -# Enthalpy of formation: -214.6 kcal/mol - -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HPO4-- = SmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 SO4-- = SmSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ -# Enthalpy of formation: -377.8 kcal/mol - -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Sn++ = Sn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.9102 - -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 -# Enthalpy of formation: -128.683 kcal/mol - -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001 -# -Range: 0-200 - -2.0000 H2O + 1.0000 Sn++++ = Sn(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -0.1902 - -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 -# Enthalpy of formation: -129.888 kcal/mol - -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005 -# -Range: 0-300 - -3.0000 H2O + 1.0000 Sn++++ = Sn(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +0.5148 - -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ -# Enthalpy of formation: -199.537 kcal/mol - -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005 -# -Range: 0-300 - -3.0000 H2O + 1.0000 Sn++ = Sn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -17.4052 - -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- -# Enthalpy of formation: -184.417 kcal/mol - -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002 -# -Range: 0-300 - -4.0000 H2O + 1.0000 Sn++++ = Sn(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k +0.8497 - -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 -# Enthalpy of formation: -268.682 kcal/mol - -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001 -# -Range: 0-200 - -2.0000 SO4-- + 1.0000 Sn++++ = Sn(SO4)2 - -llnl_gamma 3.0 - log_k -0.8072 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sn++ + 1.0000 Cl- = SnCl+ - -llnl_gamma 4.0 - log_k +1.0500 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ -# Enthalpy of formation: -0 kcal/mol - - -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Sn++ = SnCl2 - -llnl_gamma 3.0 - log_k +1.7100 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 -# Enthalpy of formation: -0 kcal/mol - - -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Sn++ = SnCl3- - -llnl_gamma 4.0 - log_k +1.6900 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- -# Enthalpy of formation: -0 kcal/mol - - -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002 -# -Range: 0-300 - -1.0000 Sn++ + 1.0000 F- = SnF+ - -llnl_gamma 4.0 - log_k +4.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ -# Enthalpy of formation: -0 kcal/mol - - -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002 -# -Range: 0-300 - -2.0000 F- + 1.0000 Sn++ = SnF2 - -llnl_gamma 3.0 - log_k +6.6800 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 -# Enthalpy of formation: -0 kcal/mol - - -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002 -# -Range: 0-300 - -3.0000 F- + 1.0000 Sn++ = SnF3- - -llnl_gamma 4.0 - log_k +9.4600 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- -# Enthalpy of formation: -0 kcal/mol - - -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002 -# -Range: 0-300 - -1.0000 Sn++ + 1.0000 H2O = SnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.9851 - -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ -# Enthalpy of formation: -65.349 kcal/mol - -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001 -# -Range: 0-300 - -1.0000 Sn++++ + 1.0000 H2O = SnOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +0.6049 - -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 -# Enthalpy of formation: -62.284 kcal/mol - -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005 -# -Range: 0-300 - -1.0000 Sn++++ + 1.0000 SO4-- = SnSO4++ - -llnl_gamma 4.5 - log_k -3.1094 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Sr++ = Sr(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.8212 - -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(CH3COO)2 -# Enthalpy of formation: -363.74 kcal/mol - -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 CH3COOH = SrCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.6724 - -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrCH3COO+ -# Enthalpy of formation: -247.22 kcal/mol - -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 HCO3- = SrCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.4635 - -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 -# Enthalpy of formation: -288.62 kcal/mol - -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 Cl- = SrCl+ - -llnl_gamma 4.0 - log_k -0.2485 - -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ -# Enthalpy of formation: -169.79 kcal/mol - -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 F- = SrF+ - -llnl_gamma 4.0 - log_k +0.1393 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ -# Enthalpy of formation: -210.67 kcal/mol - -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+ = SrH2PO4+ - -llnl_gamma 4.0 - log_k +0.7300 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 HPO4-- = SrHPO4 - -llnl_gamma 3.0 - log_k +2.0600 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 NO3- = SrNO3+ - -llnl_gamma 4.0 - log_k +0.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 H2O = SrOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -13.29 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sr++ = SrP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +1.6537 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 SO4-- = SrSO4 - -llnl_gamma 3.0 - log_k +2.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)2+ -# Enthalpy of formation: -405.78 kcal/mol - -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)3 -# Enthalpy of formation: -526.47 kcal/mol - -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Tb+++ = Tb(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tb+++ = Tb(HPO4)2- - -llnl_gamma 4.0 - log_k +9.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tb+++ = Tb(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.6437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Tb+++ = Tb(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 CH3COOH = TbCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbCH3COO+2 -# Enthalpy of formation: -286.4 kcal/mol - -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HCO3- = TbCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ -# Enthalpy of formation: -310.4 kcal/mol - -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 Cl- = TbCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 -# Enthalpy of formation: -203.5 kcal/mol - -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Tb+++ = TbCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ -# Enthalpy of formation: -242.4 kcal/mol - -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Tb+++ = TbCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 -# Enthalpy of formation: -284.3 kcal/mol - -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Tb+++ = TbCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- -# Enthalpy of formation: -329.4 kcal/mol - -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 F- = TbF++ - -llnl_gamma 4.5 - log_k +4.6619 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 -# Enthalpy of formation: -241.6 kcal/mol - -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Tb+++ = TbF2+ - -llnl_gamma 4.0 - log_k +8.1510 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ -# Enthalpy of formation: -324.3 kcal/mol - -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Tb+++ = TbF3 - -llnl_gamma 3.0 - log_k +10.6872 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 -# Enthalpy of formation: -410.2 kcal/mol - -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Tb+++ = TbF4- - -llnl_gamma 4.0 - log_k +12.7836 - -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- -# Enthalpy of formation: -500.9 kcal/mol - -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+ = TbH2PO4++ - -llnl_gamma 4.5 - log_k +9.3751 - -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 -# Enthalpy of formation: -479.9 kcal/mol - -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HCO3- = TbHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 -# Enthalpy of formation: -335.3 kcal/mol - -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HPO4-- = TbHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 NO3- = TbNO3++ - -llnl_gamma 4.5 - log_k +0.5080 - -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 -# Enthalpy of formation: -223.8 kcal/mol - -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 H2O = TbO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.1904 - -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ -# Enthalpy of formation: -209 kcal/mol - -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Tb+++ = TbO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.2134 - -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- -# Enthalpy of formation: -236.9 kcal/mol - -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Tb+++ = TbO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.0508 - -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H -# Enthalpy of formation: -251 kcal/mol - -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 H2O = TbOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.8342 - -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 -# Enthalpy of formation: -216.7 kcal/mol - -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HPO4-- = TbPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 SO4-- = TbSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ -# Enthalpy of formation: -379.6 kcal/mol - -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 TcO++ = TcO(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -3.3221 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 TcO++ + 1.0000 H2O = TcOOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -1.1355 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++ = Th(H2PO4)2++ - -llnl_gamma 4.5 - log_k +23.2070 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)2 - -llnl_gamma 3.0 - log_k +22.6939 - -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 -# Enthalpy of formation: -804.691 kcal/mol - -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002 -# -Range: 0-200 - -3.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)3-- - -llnl_gamma 4.0 - log_k +31.1894 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Th++++ = Th(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -7.1068 - -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 -# Enthalpy of formation: -306.412 kcal/mol - -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005 -# -Range: 0-300 - -3.0000 H2O + 1.0000 Th++++ = Th(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.8623 - -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ -# Enthalpy of formation: -368.165 kcal/mol -4.0000 H2O + 1.0000 Th++++ = Th(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -16.0315 - -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 -# Enthalpy of formation: -432.209 kcal/mol - -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001 -# -Range: 0-200 - -2.0000 SO4-- + 1.0000 Th++++ = Th(SO4)2 - -llnl_gamma 3.0 - log_k +9.6170 - -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 -# Enthalpy of formation: -610.895 kcal/mol - -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002 -# -Range: 0-200 - -3.0000 SO4-- + 1.0000 Th++++ = Th(SO4)3-- - -llnl_gamma 4.0 - log_k +10.4014 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 SO4-- + 1.0000 Th++++ = Th(SO4)4---- - -llnl_gamma 4.0 - log_k +8.4003 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Th++++ + 2.0000 H2O = Th2(OH)2+6 +2.0000 H+ - -llnl_gamma 6.0 - log_k -6.4618 - -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 -# Enthalpy of formation: -489.005 kcal/mol - -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002 -# -Range: 0-300 - -8.0000 H2O + 4.0000 Th++++ = Th4(OH)8+8 +8.0000 H+ - -llnl_gamma 6.0 - log_k -21.7568 - -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 -# Enthalpy of formation: -1223.12 kcal/mol - -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002 -# -Range: 0-300 - -15.0000 H2O + 6.0000 Th++++ = Th6(OH)15+9 +15.0000 H+ - -llnl_gamma 6.0 - log_k -37.7027 - -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 -# Enthalpy of formation: -2018.03 kcal/mol - -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002 -# -Range: 0-300 - -1.0000 Th++++ + 1.0000 Cl- = ThCl+++ - -llnl_gamma 5.0 - log_k +0.9536 - -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 -# Enthalpy of formation: -223.718 kcal/mol - -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Th++++ = ThCl2++ - -llnl_gamma 4.5 - log_k +0.6758 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Th++++ = ThCl3+ - -llnl_gamma 4.0 - log_k +1.4975 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Th++++ = ThCl4 - -llnl_gamma 3.0 - log_k +1.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Th++++ + 1.0000 F- = ThF+++ - -llnl_gamma 5.0 - log_k +7.8725 - -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 -# Enthalpy of formation: -265.115 kcal/mol - -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Th++++ = ThF2++ - -llnl_gamma 4.5 - log_k +14.0884 - -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 -# Enthalpy of formation: -345.959 kcal/mol - -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Th++++ = ThF3+ - -llnl_gamma 4.0 - log_k +18.7357 - -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ -# Enthalpy of formation: -427.048 kcal/mol - -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Th++++ = ThF4 - -llnl_gamma 3.0 - log_k +22.1515 - -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 -# Enthalpy of formation: -507.948 kcal/mol - -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002 -# -Range: 0-200 - -1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+ = ThH2PO4+++ - -llnl_gamma 5.0 - log_k +11.7061 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4-- = ThH3PO4++++ - -llnl_gamma 5.5 - log_k +11.1197 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Th++++ + 1.0000 HPO4-- = ThHPO4++ - -llnl_gamma 4.5 - log_k +10.6799 - -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 -# Enthalpy of formation: -492.59 kcal/mol -1.0000 Th++++ + 1.0000 H2O = ThOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -3.8871 - -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 -# Enthalpy of formation: -1029.83 kJ/mol - -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004 -# -Range: 0-300 - -1.0000 Th++++ + 1.0000 SO4-- = ThSO4++ - -llnl_gamma 4.5 - log_k +5.3143 - -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 -# Enthalpy of formation: -397.292 kcal/mol - -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Tl+ = Tl(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.0129 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(CH3COO)2- -# Enthalpy of formation: -230.62 kcal/mol - -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001 -# -Range: 0-300 - -1.0000 Tl+ + 1.0000 CH3COOH = TlCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8672 - -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlCH3COO -# Enthalpy of formation: -113.35 kcal/mol - -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)2+ -# Enthalpy of formation: -408.49 kcal/mol - -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)3 -# Enthalpy of formation: -529.9 kcal/mol - -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Tm+++ = Tm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tm+++ = Tm(HPO4)2- - -llnl_gamma 4.0 - log_k +10.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tm+++ = Tm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Tm+++ = Tm(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 CH3COOH = TmCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmCH3COO+2 -# Enthalpy of formation: -288.5 kcal/mol - -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HCO3- = TmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.1125 - -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ -# Enthalpy of formation: -312.7 kcal/mol - -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 Cl- = TmCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 -# Enthalpy of formation: -205.3 kcal/mol - -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Tm+++ = TmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ -# Enthalpy of formation: -244.6 kcal/mol - -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Tm+++ = TmCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 -# Enthalpy of formation: -287 kcal/mol - -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Tm+++ = TmCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- -# Enthalpy of formation: -333.1 kcal/mol - -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 F- = TmF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 -# Enthalpy of formation: -243 kcal/mol - -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Tm+++ = TmF2+ - -llnl_gamma 4.0 - log_k +8.3709 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ -# Enthalpy of formation: -325.8 kcal/mol - -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Tm+++ = TmF3 - -llnl_gamma 3.0 - log_k +10.9804 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 -# Enthalpy of formation: -412 kcal/mol - -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Tm+++ = TmF4- - -llnl_gamma 4.0 - log_k +13.1501 - -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- -# Enthalpy of formation: -503.6 kcal/mol - -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+ = TmH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 -# Enthalpy of formation: -482.2 kcal/mol - -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HCO3- = TmHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 -# Enthalpy of formation: -332.2 kcal/mol - -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HPO4-- = TmHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 NO3- = TmNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 -# Enthalpy of formation: -226 kcal/mol - -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 H2O = TmO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.8972 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ -# Enthalpy of formation: -211.6 kcal/mol - -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Tm+++ = TmO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6741 - -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- -# Enthalpy of formation: -241.4 kcal/mol - -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Tm+++ = TmO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.1712 - -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H -# Enthalpy of formation: -254.5 kcal/mol - -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 H2O = TmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6876 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 -# Enthalpy of formation: -219 kcal/mol - -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HPO4-- = TmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.4782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 SO4-- = TmSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ -# Enthalpy of formation: -381.12 kcal/mol - -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002 -# -Range: 0-300 - -4.0000 HCO3- + 1.0000 U++++ = U(CO3)4---- +4.0000 H+ - -llnl_gamma 4.0 - log_k -6.2534 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 -# Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 U++++ = U(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.7169 - -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 -# Enthalpy of formation: -3987.35 kJ/mol - -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002 -# -Range: 0-300 - -2.0000 NO3- + 1.0000 U++++ = U(NO3)2++ - -llnl_gamma 4.5 - log_k +2.2610 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 U++++ = U(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -4.57 - -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 -# Enthalpy of formation: -1655.8 kJ/mol - -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002 -# -Range: 0-200 - -2.0000 Thiocyanate- + 1.0000 U++++ = U(Thiocyanate)2++ - -llnl_gamma 4.5 - log_k +4.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 -# Enthalpy of formation: -456.4 kJ/mol - -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001 -# -Range: 0-300 - -2.0000 SO4-- + 1.0000 U++++ = U(SO4)2 - -llnl_gamma 3.0 - log_k +10.3507 - -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 -# Enthalpy of formation: -2377.18 kJ/mol - -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002 -# -Range: 0-200 - -1.0000 U++++ + 1.0000 Br- = UBr+++ - -llnl_gamma 5.0 - log_k +1.4240 - -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 Cl- = UCl+++ - -llnl_gamma 5.0 - log_k +1.7073 - -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 -# Enthalpy of formation: -777.279 kJ/mol - -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001 -# -Range: 0-300 - -1.0000 U++++ + 1.0000 F- = UF+++ - -llnl_gamma 5.0 - log_k +9.2403 - -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 -# Enthalpy of formation: -932.15 kJ/mol - -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 U++++ = UF2++ - -llnl_gamma 4.5 - log_k +16.1505 - -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 -# Enthalpy of formation: -1265.4 kJ/mol - -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 U++++ = UF3+ - -llnl_gamma 4.0 - log_k +21.4806 - -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ -# Enthalpy of formation: -1596.75 kJ/mol - -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 U++++ = UF4 - -llnl_gamma 3.0 - log_k +25.4408 - -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 -# Enthalpy of formation: -1936.81 kJ/mol - -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002 -# -Range: 0-200 - -5.0000 F- + 1.0000 U++++ = UF5- - -llnl_gamma 4.0 - log_k +26.8110 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- -# Enthalpy of formation: -0 kcal/mol - -6.0000 F- + 1.0000 U++++ = UF6-- - -llnl_gamma 4.0 - log_k +28.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 I- = UI+++ - -llnl_gamma 5.0 - log_k +1.2151 - -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 NO3- = UNO3+++ - -llnl_gamma 5.0 - log_k +1.4506 - -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.7467 - -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 -# Enthalpy of formation: -2350.96 kJ/mol - -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002 -# -Range: 0-300 - -3.0000 HCO3- + 1.0000 UO2+ = UO2(CO3)3-5 +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.6241 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 -# Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)3---- +3.0000 H+ - -llnl_gamma 4.0 - log_k -9.4302 - -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 -# Enthalpy of formation: -3083.89 kJ/mol - -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002 -# -Range: 0-300 - -3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++ = UO2(H2PO4)(H3PO4)+ - -llnl_gamma 4.0 - log_k +22.7537 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++ = UO2(H2PO4)2 - -llnl_gamma 3.0 - log_k +21.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 IO3- + 1.0000 UO2++ = UO2(IO3)2 - -llnl_gamma 3.0 - log_k +2.9969 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 N3- + 1.0000 UO2++ = UO2(N3)2 - -llnl_gamma 3.0 - log_k +4.3301 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 N3- + 1.0000 UO2++ = UO2(N3)3- - -llnl_gamma 4.0 - log_k +5.7401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 N3- + 1.0000 UO2++ = UO2(N3)4-- - -llnl_gamma 4.0 - log_k +4.9200 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 UO2++ = UO2(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -10.3146 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 UO2++ = UO2(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -19.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 UO2++ = UO2(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.0291 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.2401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 -# Enthalpy of formation: -857.3 kJ/mol - -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001 -# -Range: 0-200 - -3.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)3- - -llnl_gamma 4.0 - log_k +2.1001 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- -# Enthalpy of formation: -783.8 kJ/mol - -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000 -# -Range: 0-300 - -2.0000 SO3-- + 1.0000 UO2++ = UO2(SO3)2-- - -llnl_gamma 4.0 - log_k +7.9101 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 UO2++ = UO2(SO4)2-- - -llnl_gamma 4.0 - log_k +3.9806 - -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 -# Enthalpy of formation: -2802.58 kJ/mol - -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 Br- = UO2Br+ - -llnl_gamma 4.0 - log_k +0.1840 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 BrO3- = UO2BrO3+ - -llnl_gamma 4.0 - log_k +0.5510 - -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ -# Enthalpy of formation: -1085.6 kJ/mol - -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 HCO3- = UO2CO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.6634 - -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 -# Enthalpy of formation: -1689.23 kJ/mol - -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001 -# -Range: 0-200 - -1.0000 UO2++ + 1.0000 Cl- = UO2Cl+ - -llnl_gamma 4.0 - log_k +0.1572 - -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ -# Enthalpy of formation: -1178.08 kJ/mol - -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 UO2++ = UO2Cl2 - -llnl_gamma 3.0 - log_k -1.1253 - -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 -# Enthalpy of formation: -1338.16 kJ/mol - -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001 -# -Range: 0-200 - -1.0000 UO2++ + 1.0000 ClO3- = UO2ClO3+ - -llnl_gamma 4.0 - log_k +0.4919 - -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ -# Enthalpy of formation: -1126.9 kJ/mol - -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 F- = UO2F+ - -llnl_gamma 4.0 - log_k +5.0502 - -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ -# Enthalpy of formation: -1352.65 kJ/mol - -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 UO2++ = UO2F2 - -llnl_gamma 3.0 - log_k +8.5403 - -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 -# Enthalpy of formation: -1687.6 kJ/mol - -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001 -# -Range: 0-200 - -3.0000 F- + 1.0000 UO2++ = UO2F3- - -llnl_gamma 4.0 - log_k +10.7806 - -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- -# Enthalpy of formation: -2022.7 kJ/mol - -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 UO2++ = UO2F4-- - -llnl_gamma 4.0 - log_k +11.5407 - -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 -# Enthalpy of formation: -2360.11 kJ/mol - -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+ = UO2H2PO4+ - -llnl_gamma 4.0 - log_k +11.6719 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4-- = UO2H3PO4++ - -llnl_gamma 4.5 - log_k +11.3119 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 HPO4-- = UO2HPO4 - -llnl_gamma 3.0 - log_k +8.4398 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 IO3- = UO2IO3+ - -llnl_gamma 4.0 - log_k +1.7036 - -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ -# Enthalpy of formation: -1228.9 kJ/mol - -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 N3- = UO2N3+ - -llnl_gamma 4.0 - log_k +2.5799 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 NO3- = UO2NO3+ - -llnl_gamma 4.0 - log_k +0.2805 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 H2O = UO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.2073 - -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ -# Enthalpy of formation: -1261.66 kJ/mol - -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 HPO4-- = UO2PO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k +2.0798 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- -# Enthalpy of formation: -0 kcal/mol - -#2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 -#S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 -S2O3-- + UO2++ = UO2S2O3 - -llnl_gamma 3.0 -# log_k -38.0666 - log_k 2.224 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 Thiocyanate- = UO2Thiocyanate+ - -llnl_gamma 4.0 - log_k +1.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ -# Enthalpy of formation: -939.38 kJ/mol - -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 SO3-- = UO2SO3 - -llnl_gamma 3.0 - log_k +6.7532 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 SO4-- = UO2SO4 - -llnl_gamma 3.0 - log_k +3.0703 - -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 -# Enthalpy of formation: -1908.84 kJ/mol - -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001 -# -Range: 0-200 - -1.0000 U++++ + 1.0000 H2O = UOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.5472 - -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 -# Enthalpy of formation: -830.12 kJ/mol - -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001 -# -Range: 0-300 - -1.0000 U++++ + 1.0000 Thiocyanate- = UThiocyanate+++ - -llnl_gamma 5.0 - log_k +2.9700 - -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 -# Enthalpy of formation: -541.8 kJ/mol - -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001 -# -Range: 0-300 - -1.0000 U++++ + 1.0000 SO4-- = USO4++ - -llnl_gamma 4.5 - log_k +6.5003 - -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 -# Enthalpy of formation: -1492.54 kJ/mol - -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001 -# -Range: 0-300 - -2.0000 H2O + 1.0000 V+++ = V(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.9193 - -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 V+++ + 2.0000 H2O = V2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -3.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = VO(OH)3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 VO2+ = VO2(HPO4)2--- - -llnl_gamma 4.0 - log_k +8.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = VO2(OH)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 F- = VO2F - -llnl_gamma 3.0 - log_k +3.3500 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 VO2+ = VO2F2- - -llnl_gamma 4.0 - log_k +5.8100 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+ = VO2H2PO4 - -llnl_gamma 3.0 - log_k +1.6800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 HPO4-- = VO2HPO4- - -llnl_gamma 4.0 - log_k +5.8300 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 SO4-- = VO2SO4- - -llnl_gamma 4.0 - log_k +1.5800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO4--- + 1.0000 H+ = VO3OH-- - -llnl_gamma 4.0 - log_k +14.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 F- = VOF+ - -llnl_gamma 4.0 - log_k +4.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 VO++ = VOF2 - -llnl_gamma 3.0 - log_k +6.7800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 V+++ + 1.0000 H2O = VOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 H2O = VOOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 SO4-- = VOSO4 - -llnl_gamma 3.0 - log_k +2.4800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 V+++ + 1.0000 SO4-- = VSO4+ - -llnl_gamma 4.0 - log_k +3.3300 - -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)2+ -# Enthalpy of formation: -411.42 kcal/mol - -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)3 -# Enthalpy of formation: -533.17 kcal/mol - -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Y+++ = Y(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Y+++ = Y(HPO4)2- - -llnl_gamma 4.0 - log_k +9.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Y+++ = Y(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.3902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Y+++ = Y(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Y+++ = Y(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -36.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Y+++ = Y(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Y+++ = Y(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Y+++ + 2.0000 H2O = Y2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -14.1902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 CH3COOH = YCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YCH3COO+2 -# Enthalpy of formation: -291.13 kcal/mol - -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005 -# -Range: 0-300 - -1.0000 Y+++ + 1.0000 HCO3- = YCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.2788 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 Cl- = YCl++ - -llnl_gamma 4.5 - log_k +0.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 F- = YF++ - -llnl_gamma 4.5 - log_k +4.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Y+++ = YF2+ - -llnl_gamma 4.0 - log_k +7.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Y+++ = YF3 - -llnl_gamma 3.0 - log_k +11.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+ = YH2PO4++ - -llnl_gamma 4.5 - log_k +9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HCO3- = YHCO3++ - -llnl_gamma 4.5 - log_k +2.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- = YHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 NO3- = YNO3++ - -llnl_gamma 4.5 - log_k +0.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 H2O = YOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- = YPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 SO4-- = YSO4+ - -llnl_gamma 4.0 - log_k +3.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.131 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)2+ -# Enthalpy of formation: -399.75 kcal/mol - -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.5688 - -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)3 -# Enthalpy of formation: -520.89 kcal/mol - -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Yb+++ = Yb(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Yb+++ = Yb(HPO4)2- - -llnl_gamma 4.0 - log_k +10.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with YbO2- -#4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -32.6803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Yb+++ = Yb(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Yb+++ = Yb(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 CH3COOH = YbCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.199 - -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbCH3COO+2 -# Enthalpy of formation: -280.04 kcal/mol - -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HCO3- = YbCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.0392 - -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ -# Enthalpy of formation: -305.4 kcal/mol - -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 Cl- = YbCl++ - -llnl_gamma 4.5 - log_k +0.1620 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 -# Enthalpy of formation: -196.9 kcal/mol - -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Yb+++ = YbCl2+ - -llnl_gamma 4.0 - log_k -0.2624 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ -# Enthalpy of formation: -236 kcal/mol - -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Yb+++ = YbCl3 - -llnl_gamma 3.0 - log_k -0.7601 - -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 -# Enthalpy of formation: -278.1 kcal/mol - -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Yb+++ = YbCl4- - -llnl_gamma 4.0 - log_k -1.1845 - -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- -# Enthalpy of formation: -323.8 kcal/mol - -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 F- = YbF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 -# Enthalpy of formation: -234.9 kcal/mol - -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Yb+++ = YbF2+ - -llnl_gamma 4.0 - log_k +8.3709 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ -# Enthalpy of formation: -317.7 kcal/mol - -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Yb+++ = YbF3 - -llnl_gamma 3.0 - log_k +11.0537 - -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 -# Enthalpy of formation: -403.9 kcal/mol - -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Yb+++ = YbF4- - -llnl_gamma 4.0 - log_k +13.2234 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- -# Enthalpy of formation: -495.3 kcal/mol - -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+ = YbH2PO4++ - -llnl_gamma 4.5 - log_k +9.5217 - -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 -# Enthalpy of formation: -473.9 kcal/mol - -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HCO3- = YbHCO3++ - -llnl_gamma 4.5 - log_k +1.8398 - -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 -# Enthalpy of formation: -323.9 kcal/mol - -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HPO4-- = YbHPO4+ - -llnl_gamma 4.0 - log_k +6.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 NO3- = YbNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 -# Enthalpy of formation: -217.6 kcal/mol - -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 H2O = YbO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.7506 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ -# Enthalpy of formation: -203.4 kcal/mol - -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Yb+++ = YbO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6741 - -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- -# Enthalpy of formation: -232.9 kcal/mol - -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Yb+++ = YbO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -23.878 - -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H -# Enthalpy of formation: -246.5 kcal/mol - -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 H2O = YbOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6143 - -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 -# Enthalpy of formation: -210.7 kcal/mol - -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HPO4-- = YbPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.5782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 SO4-- = YbSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ -# Enthalpy of formation: -37.2 kcal/mol - -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.062 - -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)2 -# Enthalpy of formation: -271.5 kcal/mol - -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.0715 - -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)3- -# Enthalpy of formation: -378.9 kcal/mol - -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006 -# -Range: 0-300 - -4.0000 Cyanide- + 1.0000 Zn++ = Zn(Cyanide)4-- - -llnl_gamma 4.0 - log_k +16.7040 - -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 -# Enthalpy of formation: 341.806 kJ/mol - -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001 -# -Range: 0-300 - -2.0000 N3- + 1.0000 Zn++ = Zn(N3)2 - -llnl_gamma 3.0 - log_k +1.1954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 NH3 = Zn(NH3)++ - -llnl_gamma 4.5 - log_k +2.0527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Zn++ = Zn(NH3)2++ - -llnl_gamma 4.5 - log_k +4.2590 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 NH3 + 1.0000 Zn++ = Zn(NH3)3++ - -llnl_gamma 4.5 - log_k +6.4653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 NH3 + 1.0000 Zn++ = Zn(NH3)4++ - -llnl_gamma 4.5 - log_k +8.3738 - -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 -# Enthalpy of formation: -533.636 kJ/mol - -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Zn++ = Zn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -17.3282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Zn++ = Zn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -28.8369 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Zn++ = Zn(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -41.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl- = Zn(OH)Cl +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.5417 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl -# Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +0.8800 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)4-- - -llnl_gamma 4.0 - log_k +1.2479 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 Br- = ZnBr+ - -llnl_gamma 4.0 - log_k -0.6365 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Zn++ = ZnBr2 - -llnl_gamma 3.0 - log_k -1.0492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Zn++ = ZnBr3- - -llnl_gamma 4.0 - log_k -1.8474 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 CH3COOH = ZnCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.1519 - -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnCH3COO+ -# Enthalpy of formation: -155.12 kcal/mol - -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005 -# -Range: 0-300 - -1.0000 Zn++ + 1.0000 HCO3- = ZnCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -6.4288 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 Cl- = ZnCl+ - -llnl_gamma 4.0 - log_k +0.1986 - -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ -# Enthalpy of formation: -66.24 kcal/mol - -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Zn++ = ZnCl2 - -llnl_gamma 3.0 - log_k +0.2507 - -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 -# Enthalpy of formation: -109.08 kcal/mol - -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Zn++ = ZnCl3- - -llnl_gamma 4.0 - log_k -0.0198 - -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- -# Enthalpy of formation: -151.06 kcal/mol - -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Zn++ = ZnCl4-- - -llnl_gamma 4.0 - log_k +0.8605 - -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 -# Enthalpy of formation: -195.2 kcal/mol - -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000 -# -Range: 0-300 - -1.0000 Zn++ + 1.0000 ClO4- = ZnClO4+ - -llnl_gamma 4.0 - log_k +1.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 F- = ZnF+ - -llnl_gamma 4.0 - log_k +1.1500 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+ = ZnH2PO4+ - -llnl_gamma 4.0 - log_k +0.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HCO3- = ZnHCO3+ - -llnl_gamma 4.0 - log_k +1.4200 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ -# Enthalpy of formation: -0 kcal/mol - -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002 -# -Range: 25-300 - -1.0000 Zn++ + 1.0000 HPO4-- = ZnHPO4 - -llnl_gamma 3.0 - log_k +3.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 I- = ZnI+ - -llnl_gamma 4.0 - log_k -3.0134 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Zn++ = ZnI2 - -llnl_gamma 3.0 - log_k -1.8437 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Zn++ = ZnI3- - -llnl_gamma 4.0 - log_k -2.0054 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Zn++ = ZnI4-- - -llnl_gamma 4.0 - log_k -2.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 N3- = ZnN3+ - -llnl_gamma 4.0 - log_k +0.4420 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 H2O = ZnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -8.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ -# Enthalpy of formation: -0 kcal/mol - -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001 -# -Range: 25-300 - -1.0000 Zn++ + 1.0000 HPO4-- = ZnPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -4.3018 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 SO4-- = ZnSO4 - -llnl_gamma 3.0 - log_k +2.3062 - -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 -# Enthalpy of formation: -1047.71 kJ/mol - -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001 -# -Range: 0-200 - -1.0000 Zn++ + 1.0000 SeO4-- = ZnSeO4 - -llnl_gamma 3.0 - log_k +2.1900 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Zr++++ = Zr(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -0.6693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Zr++++ = Zr(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -1.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 -# Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 1.0000 Zr++++ = Zr(OH)5- +5.0000 H+ - -llnl_gamma 4.0 - log_k -15.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)2 - -llnl_gamma 3.0 - log_k +6.2965 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)3-- - -llnl_gamma 4.0 - log_k +7.3007 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Zr++++ = Zr3(OH)4+8 +4.0000 H+ - -llnl_gamma 6.0 - log_k -0.5803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 -# Enthalpy of formation: -0 kcal/mol - -8.0000 H2O + 4.0000 Zr++++ = Zr4(OH)8+8 +8.0000 H+ - -llnl_gamma 6.0 - log_k -5.9606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 F- = ZrF+++ - -llnl_gamma 5.0 - log_k +8.5835 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Zr++++ = ZrF2++ - -llnl_gamma 4.5 - log_k +15.7377 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Zr++++ = ZrF3+ - -llnl_gamma 4.0 - log_k +21.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Zr++++ = ZrF4 - -llnl_gamma 3.0 - log_k +25.9411 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 -# Enthalpy of formation: -0 kcal/mol - -5.0000 F- + 1.0000 Zr++++ = ZrF5- - -llnl_gamma 4.0 - log_k +30.3098 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- -# Enthalpy of formation: -0 kcal/mol - -6.0000 F- + 1.0000 Zr++++ = ZrF6-- - -llnl_gamma 4.0 - log_k +34.0188 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 H2O = ZrOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +0.0457 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 SO4-- = ZrSO4++ - -llnl_gamma 4.5 - log_k +3.6064 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 O_phthalate-2 = H2O_phthalate - -llnl_gamma 3.0 - log_k +8.3580 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate -# Enthalpy of formation: -0 kcal/mol - - -###################### - -#Start of organic species added Feb. 4, 2011 - -####################### - -# 1-Butanamine, C4H9NH2 - + 2.0000 C2H5NH2 = C4H9NH2 + 1.0000 NH3 - -llnl_gamma 3.0 - log_k +7.0171 - -delta_h +36.110 kcal/mol - -analytic 2.6628e+000 1.4357e-003 1.7062e+003 -7.5117e-001 5.7612e+003 -# -Range: 0-300 - -# 1-Butanol, C4H9OH - + 2.0000 C2H5OH = C4H9OH + 1.0000 H2O - -llnl_gamma 3.0 - log_k +6.5001 - -delta_h +80.320 kcal/mol - -analytic -2.4958e+000 -1.9919e-003 2.3794e+003 6.5075e-001 3.7130e+001 -# -Range: 0-300 - -# 1-Butene, C4H8 - + 2.0000 C2H4 = C4H8 - -llnl_gamma 3.0 - log_k +13.6266 - -delta_h +5.635 kcal/mol - -analytic -6.9511e+000 -5.1950e-003 5.3537e+003 2.0720e+000 -8.5186e+004 -# -Range: 0-300 - -# 1-Butyne, C4H6 - + 2.0000 C2H2 + 1.0000 H2O = C4H6 + 0.5000 O2 - -llnl_gamma 3.0 - log_k -422.3711 - -delta_h -33.4 kcal/mol - -analytic 8.0147e+000 -1.9434e-003 -9.6752e+002 -3.5459e+000 8.7444e+004 -# -Range: 0-300 - -# 1-Heptanamine, C7H15NH2 - + 3.5000 C2H5NH2 = C7H15NH2 + 2.5000 NH3 - -llnl_gamma 3.0 - log_k +15.4646 - -delta_h +51.990 kcal/mol - -analytic 8.1328e+000 2.9346e-003 3.6672e+003 -2.3594e+000 5.7222e+001 -# -Range: 0-300 - -# 1-Heptanol, C7H15OH - + 3.5000 C2H5OH = C7H15OH + 2.5000 H2O - -llnl_gamma 3.0 - log_k +16.1733 - -delta_h +97.270 kcal/mol - -analytic 1.1253e+000 -1.4421e-003 5.3337e+003 -9.7252e-001 8.3227e+001 -# -Range: 0-300 - -# 1-Heptene, C7H14 - + 3.5000 C2H4 = C7H14 - -llnl_gamma 3.0 - log_k +30.5114 - -delta_h +22.670 kcal/mol - -analytic -1.1457e+001 -1.3165e-002 1.1832e+004 3.2374e+000 -1.6063e+005 -# -Range: 0-300 - -# 1-Heptyne, C7H12 - + 3.5000 C2H2 + 2.5000 H2O = C7H12 + 1.2500 O2 - -llnl_gamma 3.0 - log_k -748.8076 - -delta_h -16.98 kcal/mol - -analytic 6.8635e+000 -6.7966e-003 -3.7961e+003 -4.0767e+000 1.8009e+005 -# -Range: 0-300 - -# 1-Hexanamine, C6H13NH2 - + 3.0000 C2H5NH2 = C6H13NH2 + 2.0000 NH3 - -llnl_gamma 3.0 - log_k +12.3189 - -delta_h +46.320 kcal/mol - -analytic 2.7655e+000 2.2270e-003 3.0793e+003 -5.7977e-001 4.8049e+001 -# -Range: 0-300 - -# 1-Hexanol, C6H13OH - + 3.0000 C2H5OH = C6H13OH + 2.0000 H2O - -llnl_gamma 3.0 - log_k +13.8358 - -delta_h +92.690 kcal/mol - -analytic 1.2093e+001 -8.5858e-004 4.0578e+003 -4.6909e+000 6.3315e+001 -# -Range: 0-300 - -# 1-Hexene, C6H12 - + 3.0000 C2H4 = C6H12 - -llnl_gamma 3.0 - log_k +24.9076 - -delta_h +17.025 kcal/mol - -analytic -1.8354e+001 -1.1761e-002 1.0127e+004 5.8975e+000 -1.5953e+005 -# -Range: 0-300 - -# 1-Hexyne, C6H10 - + 3.0000 C2H2 + 2.0000 H2O = C6H10 + 1.0000 O2 - -llnl_gamma 3.0 - log_k -639.9392 - -delta_h -22.34 kcal/mol - -analytic 2.6448e+001 -2.4295e-003 -3.8892e+003 -1.0837e+001 2.0944e+005 -# -Range: 0-300 - -# 1-Octanamine, C8H17NH2 - + 4.0000 C2H5NH2 = C8H17NH2 + 3.0000 NH3 - -llnl_gamma 3.0 - log_k +18.6103 - -delta_h +57.660 kcal/mol - -analytic 9.9090e+000 3.5563e-003 4.4097e+003 -2.8869e+000 6.8807e+001 -# -Range: 0-300 - -# 1-Octanol, C8H12OH -# + 4.0000 C2H5OH = C8H12OH + 3.0000 H2O -# does not balance -# -llnl_gamma 3.0 -# log_k +19.7862 -# -delta_h +103.060 kcal/mol -# -analytic -1.0628e+001 -4.8545e-003 7.2441e+003 3.0590e+000 1.1304e+002 -# -Range: 0-300 - -# 1-Octene, C8H16 - + 4.0000 C2H4 = C8H16 - -llnl_gamma 3.0 - log_k +35.9760 - -delta_h +28.120 kcal/mol - -analytic -3.3408e+001 -1.8810e-002 1.5052e+004 1.1026e+001 -2.4723e+005 -# -Range: 0-300 - -# 1-Octyne, C8H14 - + 4.0000 C2H2 + 3.0000 H2O = C8H14 + 1.5000 O2 - -llnl_gamma 3.0 - log_k -857.5439 - -delta_h -11.33 kcal/mol - -analytic 4.5356e+001 -2.9242e-003 -6.8742e+003 -1.8272e+001 3.3648e+005 -# -Range: 0-300 - -# 1-Pentanamine, C5H11NH2 - + 2.5000 C2H5NH2 = C5H11NH2 + 1.5000 NH3 - -llnl_gamma 3.0 - log_k +9.1805 - -delta_h +40.650 kcal/mol - -analytic 8.4037e+000 2.7132e-003 1.9292e+003 -2.7349e+000 2.3844e+004 -# -Range: 0-300 - -# 1-Pentanol, C5H11OH - + 2.5000 C2H5OH = C5H11OH + 1.5000 H2O - -llnl_gamma 3.0 - log_k +11.1245 - -delta_h +87.730 kcal/mol - -analytic -9.8673e-001 -2.4789e-003 3.8322e+003 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -# 1-Pentene, C5H10 - + 2.5000 C2H4 = C5H10 - -llnl_gamma 3.0 - log_k +19.1718 - -delta_h +11.200 kcal/mol - -analytic -5.8469e+001 -1.4970e-002 1.0267e+004 2.0489e+001 -2.6977e+005 -# -Range: 0-300 - -# 1-Pentyne, C5H8 - + 2.5000 C2H2 + 1.5000 H2O = C5H8 + 0.7500 O2 - -llnl_gamma 3.0 - log_k -531.1075 - -delta_h -27.8 kcal/mol - -analytic 5.0924e+000 -3.9604e-003 -1.7557e+003 -2.7988e+000 1.1194e+005 -# -Range: 0-300 - -# 1-Propanamine, C3H7NH2 - + 1.5000 C2H5NH2 = C3H7NH2 + 0.5000 NH3 - -llnl_gamma 3.0 - log_k +4.1279 - -delta_h +30.680 kcal/mol - -analytic 2.8174e+000 8.5281e-004 9.7545e+002 -8.9491e-001 1.5220e+001 -# -Range: 0-300 - -# 1-Propanol, C3H7OH - + 1.5000 C2H5OH = C3H7OH + 0.5000 H2O - -llnl_gamma 3.0 - log_k +3.8548 - -delta_h +75.320 kcal/mol - -analytic -2.8360e+000 -1.0577e-003 1.4368e+003 8.8413e-001 2.2421e+001 -# -Range: 0-300 - -# 1-Propene, C3H6 - + 1.5000 C2H4 = C3H6 - -llnl_gamma 3.0 - log_k +8.2573 - -delta_h +0.290 kcal/mol - -analytic 1.1038e+001 -3.4869e-004 2.3006e+003 -4.2007e+000 3.5895e+001 -# -Range: 0-300 - -# 1-Propyne, C3H4 - + 1.5000 C2H2 + 0.5000 H2O = C3H4 + 0.2500 O2 - -llnl_gamma 3.0 - log_k -313.6201 - -delta_h -38.97 kcal/mol - -analytic 2.4860e-002 -1.5316e-003 4.1336e+002 -3.4011e-001 3.0624e+004 -# -Range: 0-300 - -# # 2-Butanone, C4H8O CH3C(O)CH2CH3 -# + 4.0000 CH3COCH3 = C4H8O + 0.5000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -1200.9839 -# -delta_h +67.880 kcal/mol -# -analytic -2.1942e+001 9.8502e-004 -9.1936e+003 6.9213e+000 1.6006e+005 -# -Range: 0-300 - -# 2-Heptanone, C7H14O correct formula -# + 7.0000 CH3COCH3 = C7H14O + 2.0000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -2179.4136 -# -delta_h +84.890 kcal/mol -# -analytic -1.8734e+002 -6.9923e-003 -3.0077e+004 6.2205e+001 -4.6928e+002 -# -Range: 0-300 - -# 2-Hexanone, C6H12O -# + 6.0000 CH3COCH3 = C6H12O + 1.5000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -1853.3802 -# -delta_h +79.220 kcal/mol -# -analytic 3.3773e+002 5.9197e-002 -5.0406e+004 -1.2439e+002 1.7107e+006 -# -Range: 0-300 - -# 2-Hydroxybutanoate, C4H7O3- - + 1.0000 C3H7COOH + 0.5000 O2 = C4H7O3- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8116 - -delta_h +169.810 kcal/mol - -analytic -5.4902e+001 -2.9840e-002 9.1382e+003 2.2664e+001 1.4261e+002 -# -Range: 0-300 - -# 2-Hydroxybutanoic, C4H8O3 - + 1.0000 C3H7COOH + 0.5000 O2 = C4H8O3 - -llnl_gamma 3.0 - log_k -332.1774 - -delta_h +169.670 kcal/mol - -analytic -3.0810e+001 -8.1378e-003 1.0507e+004 1.0709e+001 -1.5474e+005 -# -Range: 0-300 - -# 2-Hydroxydecanoate, C10H19O3- - + 5.0000 CH3COOH = C10H19O3- + 3.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7383 - -delta_h +203.930 kcal/mol - -analytic -2.8008e+002 -1.9653e-002 -6.9199e+004 9.7024e+001 -1.0797e+003 -# -Range: 0-300 - -# 2-Hydroxydecanoic, C10H20O3 - + 5.0000 CH3COOH = C10H20O3 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -984.2221 - -delta_h +203.690 kcal/mol - -analytic -3.2602e+002 -2.4822e-002 -6.7352e+004 1.1523e+002 -1.0509e+003 -# -Range: 0-300 - -# 2-Hydroxyheptanoate, C7H13O3- - + 3.5000 CH3COOH = C7H13O3- + 2.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7383 - -delta_h +186.900 kcal/mol - -analytic -2.0491e+002 -2.6664e-002 -3.9557e+004 7.2979e+001 -6.1720e+002 -# -Range: 0-300 - -# 2-Hydroxyheptanoic, C7H14O3 - + 3.5000 CH3COOH = C7H14O3 + 2.0000 O2 - -llnl_gamma 3.0 - log_k -658.2107 - -delta_h +186.680 kcal/mol - -analytic -1.9142e+002 -1.4836e-002 -3.9307e+004 6.7281e+001 -6.1330e+002 -# -Range: 0-300 - -# 2-Hydroxyhexanoate, C6H11O3- - + 3.0000 CH3COOH = C6H11O3- + 1.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7384 - -delta_h +181.240 kcal/mol - -analytic -1.7865e+002 -2.8722e-002 -2.9711e+004 6.4493e+001 -4.6357e+002 -# -Range: 0-300 - -# 2-Hydroxyhexanoic, C6H12O3 - + 3.0000 CH3COOH = C6H12O3 + 1.5000 O2 - -llnl_gamma 3.0 - log_k -549.5329 - -delta_h +181.010 kcal/mol - -analytic 4.5831e+000 5.4145e-003 -3.9948e+004 -1.4677e+000 6.9991e+005 -# -Range: 0-300 - -# 2-Hydroxynonanoate, C9H17O3- - + 4.5000 CH3COOH = C9H17O3- + 3.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7383 - -delta_h +198.250 kcal/mol - -analytic -2.5572e+002 -2.2155e-002 -5.9298e+004 8.9284e+001 -9.2521e+002 -# -Range: 0-300 - -# 2-Hydroxynonanoic, C9H18O3 - + 4.5000 CH3COOH = C9H18O3 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -875.5516 - -delta_h +198.020 kcal/mol - -analytic -1.1226e+002 -3.7272e-003 -6.9576e+004 4.0711e+001 8.3790e+005 -# -Range: 0-300 - -# 2-Hydroxyoctanoate, C8H15O3- - + 4.0000 CH3COOH = C8H15O3- + 2.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7383 - -delta_h +192.570 kcal/mol - -analytic 6.7477e+001 1.2723e-002 -6.7802e+004 -2.4249e+001 1.1992e+006 -# -Range: 0-300 - -# 2-Hydroxyoctanoic, C8H16O3 - + 4.0000 CH3COOH = C8H16O3 + 2.5000 O2 - -llnl_gamma 3.0 - log_k -766.8885 - -delta_h +192.350 kcal/mol - -analytic 1.8003e+002 3.4449e-002 -7.4099e+004 -6.4322e+001 1.6435e+006 -# -Range: 0-300 - -# 2-Hydroxypentanoate, C5H9O3- - + 1.0000 C4H9COOH + 0.5000 O2 = C5H9O3- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.5918 - -delta_h +175.770 kcal/mol - -analytic -3.4964e+001 -2.4619e-002 8.6213e+003 1.4743e+001 1.3454e+002 -# -Range: 0-300 - -# 2-Hydroxypentanoic, C5H10O3 - + 1.0000 C4H9COOH + 0.5000 O2 = C5H10O3 - -llnl_gamma 3.0 - log_k -440.8552 - -delta_h +175.340 kcal/mol - -analytic -4.8323e+001 -1.0534e-002 1.1616e+004 1.6913e+001 -2.3478e+005 -# -Range: 0-300 - -# 2-Octanone, C8H16O -# + 8.0000 CH3COCH3 = C8H16O + 2.5000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -2505.4468 -# -delta_h +90.560 kcal/mol -# -analytic 3.9776e+002 7.5718e-002 -7.4592e+004 -1.4798e+002 2.2610e+006 -# -Range: 0-300 - -# 2-Pentanone, C5H10O -# + 5.0000 CH3COCH3 = C5H10O + 1.0000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -1527.6549 -# -delta_h +73.460 kcal/mol -# -analytic 2.2603e+002 3.9343e-002 -3.3782e+004 -8.3253e+001 1.1722e+006 -# -Range: 0-300 - -# Acetaldehyde, CH3CHO - + 1.0000 CH3COOH = CH3CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -188.3673 - -delta_h +50.380 kcal/mol - -analytic 2.3139e+001 9.8759e-003 -1.4924e+004 -9.4191e+000 8.0783e+004 -# -Range: 0-300 - -# Acetamide, CH3CONH2 - + 1.0000 NH3 + 1.0000 CH3COOH = CH3CONH2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k +4.6947 - -delta_h +77.290 kcal/mol - -analytic 2.4852e+001 5.3426e-003 1.3023e+003 -1.0554e+001 2.0315e+001 -# -Range: 0-300 - -# CH3COCH3, CH3COCH3 - + 3.0000 HCO3- + 3.0000 H+ = CH3COCH3 + 4.0000 O2 - -llnl_gamma 3.0 - log_k -291.8554 - -delta_h +61.720 kcal/mol - -analytic -2.5990E+03 -4.4302E-01 -5.7126E+02 9.8637E+02 -1.6901E-01 -# -Range: 0-300 - -# Adipate, C6H8O4-2 - + 3.0000 CH3COOH = C6H8O4-2 + 2.0000 H+ + 1.0000 H2O + 0.5000 O2 - -llnl_gamma 4.0 - log_k -9.8223 - -delta_h +227.780 kcal/mol - -analytic -1.6044e+002 -7.4583e-002 -9.1669e+003 6.5454e+001 -1.4299e+002 -# -Range: 0-300 - -# Adipic_acid, C6H10O4 - + 3.0000 CH3COOH = C6H10O4 + 1.0000 H2O + 0.5000 O2 - -llnl_gamma 3.0 - log_k -467.5962 - -delta_h +229.750 kcal/mol - -analytic -4.7527e+001 -1.3717e-002 -1.0191e+004 1.7857e+001 -1.5900e+002 -# -Range: 0-300 - -# Alanine, C3H7NO2 - + 1.0000 NH3 + 3.0000 HCO3- + 3.0000 H+ = C3H7NO2 + 1.0000 H2O + 3.0000 O2 - -llnl_gamma 3.0 - log_k -215.2132 - -delta_h +132.130 kcal/mol - -analytic -1.8686E+03 -3.1237E-01 -5.4608E+02 7.0646E+02 -8.7774E-03 -# -Range 0-300 - -# Alanylglycine, C5H10N2O3 - + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 - -llnl_gamma 3.0 - log_k -326.317 - -delta_h +186.110 kcal/mol - -analytic 1.4154e+001 1.2917e-002 -2.0305e+004 -5.2689e+000 6.4481e+005 -# -Range: 0-300 - -# Asparagine, C4H8N2O3 - + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O - -llnl_gamma 3.0 - log_k +5.9386 - -delta_h +186.660 kcal/mol - -analytic -1.7915e+001 8.7354e-004 2.1119e+003 6.1432e+000 1.1658e+005 -# -Range: 0-300 - -# Aspartic_acid, C4H7NO4 - + 2.0000 C2H5NO2 = C4H7NO4 + 1.0000 NH3 - -llnl_gamma 3.0 - log_k +1.1340 - -delta_h +226.370 kcal/mol - -analytic -1.6456e+001 1.7980e-003 2.4086e+002 6.0721e+000 1.0866e+005 -# -Range: 0-300 - -# Azelaic_acid, C9H16O4 - + 4.5000 CH3COOH = C9H16O4 + 2.0000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -795.8139 - -delta_h +240.700 kcal/mol - -analytic 2.0346e+002 2.5843e-002 -6.2187e+004 -7.1175e+001 1.4838e+006 -# -Range: 0-300 - -# Azelate, C9H14O4-2 - + 4.5000 CH3COOH = C9H14O4-2 + 2.0000 H+ + 2.0000 O2 + 1.0000 H2O - -llnl_gamma 4.0 - log_k -9.9176 - -delta_h +241.660 kcal/mol - -analytic -2.5031e+002 -7.0995e-002 -3.9050e+004 9.5249e+001 -6.0927e+002 -# -Range: 0-300 - -# Ba(Ala)+, Ba(C3H6NO2)+ - + 1.0000 Ba+2 + 1.0000 C3H7NO2 = Ba(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -9.3949 - -delta_h +243.703 kcal/mol - -analytic -1.9975e+001 5.8683e-003 -3.7242e+003 7.5785e+000 2.2969e+005 -# -Range: 0-300 - -# Ba(Ala)2, Ba(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Ba+2 = Ba(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -19.3096 - -delta_h +359.051 kcal/mol - -analytic 1.0973e+002 1.7563e-002 -2.0507e+004 -3.3504e+001 1.5490e+006 -# -Range: 0-300 - -# Ba(But)+, Ba(CH3(CH2)2CO2)+ - + 1.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8378 - -delta_h +253.285 kcal/mol - -analytic -1.6992e+001 3.8062e-003 -1.7104e+003 5.2858e+000 3.2839e+005 -# -Range: 0-300 - -# Ba(But)2, Ba(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.9857 - -delta_h +378.066 kcal/mol - -analytic -2.9726e+000 1.9119e-003 -9.5963e+003 3.7172e+000 1.3721e+006 -# -Range: 0-300 - -# Ba(For)+, Ba(CHO2)+ - + 1.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3727 - -delta_h +228.918 kcal/mol - -analytic 8.0004e-001 1.5487e-003 -2.7467e+002 -1.0939e+000 -4.2863e+000 -# -Range: 0-300 - -# Ba(For)2, Ba(CHO2)2 - + 2.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.296 - -delta_h +329.933 kcal/mol - -analytic 3.4358e+001 -2.1439e-003 -4.0534e+003 -1.1596e+001 2.9161e+005 -# -Range: 0-300 - -# Ba(Gly)+, Ba(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.2881 - -delta_h +235.808 kcal/mol - -analytic -4.3238e+000 8.7896e-003 -3.1933e+003 1.1733e+000 1.0974e+005 -# -Range: 0-300 - -# Ba(Gly)2, Ba(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -17.1868 - -delta_h +343.302 kcal/mol - -analytic 3.6958e+001 8.4550e-003 -1.2694e+004 -9.4136e+000 8.1935e+005 -# -Range: 0-300 - -# Ba(Glyc)+, Ba(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.8338 - -delta_h +282.924 kcal/mol - -analytic -1.6504e+001 4.4210e-004 -4.2741e+002 5.3311e+000 1.5913e+005 -# -Range: 0-300 - -# Ba(Glyc)2, Ba(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.9674 - -delta_h +436.833 kcal/mol - -analytic 5.7805e+000 -1.9337e-003 -5.5632e+003 -3.9310e-001 7.5344e+005 -# -Range: 0-300 - -# Ba(Lac)+, Ba(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.223 - -delta_h +291.416 kcal/mol - -analytic -1.3618e+001 2.4575e-003 -1.0433e+003 4.2488e+000 2.3666e+005 -# -Range: 0-300 - -# Ba(Lac)2, Ba(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.6762 - -delta_h +453.654 kcal/mol - -analytic 1.1971e+001 8.0125e-004 -7.9857e+003 -1.7124e+000 1.0808e+006 -# -Range: 0-300 - -# Ba(Pent)+, Ba(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0673 - -delta_h +259.492 kcal/mol - -analytic -3.4714e+001 4.4831e-003 -2.0568e+003 1.1920e+001 5.1000e+005 -# -Range: 0-300 - -# Ba(Pent)2, Ba(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.4241 - -delta_h +389.909 kcal/mol - -analytic -3.2583e+001 3.5113e-003 -1.2204e+004 1.6052e+001 1.9881e+006 -# -Range: 0-300 - -# Ba(Prop)+, Ba(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7462 - -delta_h +248.190 kcal/mol - -analytic -5.3032e+000 4.7638e-003 -2.1690e+003 1.1454e+000 3.1960e+005 -# -Range: 0-300 - -# Ba(Prop)2, Ba(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.823 - -delta_h +368.336 kcal/mol - -analytic -1.3636e+001 2.7509e-004 -7.6760e+003 6.8362e+000 1.1194e+006 -# -Range: 0-300 - -# Benzene, C6H6 - + 6.0000 HCO3- + 6.0000 H+ = C6H6 + 3.0000 H2O + 7.5 O2 - -llnl_gamma 3.0 - log_k -537.502 - -delta_h -12.23 kcal/mol - -analytic -4.7749E+03 -8.0212E-01 -6.4755E+02 1.8097E+03 -7.4941E-01 -# -Range: 0-300 - -# Benzoate, C7H5O2- - + 3.5000 CH3COOH = C7H5O2- + 4.0000 H2O + 1.0000 H+ + 0.5000 O2 - -llnl_gamma 6.0 - log_k -4.2001 - -delta_h +84.990 kcal/mol - -analytic -1.6676e+002 -3.8444e-002 -5.4403e+003 6.2663e+001 -8.4843e+001 -# -Range: 0-300 - -# Benzoic_acid, C7H6O2 - + 3.5000 CH3COOH = C7H6O2 + 4.0000 H2O + 0.5000 O2 - -llnl_gamma 3.0 - log_k -534.1773 - -delta_h +85.070 kcal/mol - -analytic 1.5144e+001 3.5834e-003 -1.3334e+004 -5.4195e+000 4.1964e+005 -# -Range: 0-300 - -# Butanal, CH3(CH2)2CHO - + 1.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)2CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -406.1993 - -delta_h +61.070 kcal/mol - -analytic -1.2090e+001 -8.7356e-004 -9.4627e+003 3.4311e+000 -1.4765e+002 -# -Range: 0-300 - -# Butanoate, C3H7COO- - + 1.0000 C3H7COOH = C3H7COO- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8085 - -delta_h +128.630 kcal/mol - -analytic -8.2788e+001 -2.9877e-002 1.7558e+003 3.2727e+001 2.7421e+001 -# -Range: 0-300 - -# Butanoic_acid, C3H7COOH - + 4.0000 HCO3- + 4.0000 H+ = C3H7COOH + 5.0000 O2 - -llnl_gamma 3.0 - log_k -358.9446 - -delta_h +127.950 kcal/mol - -analytic -3.1892E+03 -5.4023E-01 -5.9261E+02 1.2095E+03 -3.5739E-01 -# -Range: 0-300 - -# Ca(Ala)+, Ca(C3H6NO2)+ - + 1.0000 Ca+2 + 1.0000 C3H7NO2 = Ca(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -9.1245 - -delta_h +247.083 kcal/mol - -analytic 1.6971e+001 9.5706e-003 -6.1936e+003 -5.4079e+000 4.6397e+005 -# -Range: 0-300 - -# Ca(Ala)2, Ca(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Ca+2 = Ca(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -18.8192 - -delta_h +364.714 kcal/mol - -analytic 2.3029e+001 8.5155e-003 -1.5061e+004 -3.5999e+000 1.3386e+006 -# -Range: 0-300 - -# Ca(But)+, Ca(CH3(CH2)2CO2)+ - + 1.0000 Ca+2 + 1.0000 C3H7COOH = Ca(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.2976 - -delta_h +257.034 kcal/mol - -analytic -2.5048e+001 1.5166e-003 -1.4808e+003 8.3797e+000 4.0411e+005 -# -Range: 0-300 - -# Ca(But)2, Ca(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Ca+2 = Ca(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.9955 - -delta_h +384.411 kcal/mol - -analytic 2.0646e+000 5.8047e-003 -9.1382e+003 5.9558e-001 1.4594e+006 -# -Range: 0-300 - -# Ca(For)+, Ca(CHO2)+ - + 1.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3229 - -delta_h +231.998 kcal/mol - -analytic 2.9298e+000 9.5453e-004 -6.9686e+002 -1.7506e+000 1.0103e+005 -# -Range: 0-300 - -# Ca(For)2, Ca(CHO2)2 - + 2.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2058 - -delta_h +335.050 kcal/mol - -analytic 2.6958e+001 -7.2777e-005 -3.1911e+003 -1.0215e+001 3.4188e+005 -# -Range: 0-300 - -# Ca(Gly)+, Ca(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.4281 - -delta_h +238.629 kcal/mol - -analytic 9.6784e+000 9.2419e-003 -4.5102e+003 -3.5460e+000 2.7110e+005 -# -Range: 0-300 - -# Ca(Gly)2, Ca(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -17.4463 - -delta_h +347.942 kcal/mol - -analytic 4.7335e+001 1.2694e-002 -1.3050e+004 -1.4305e+001 9.4368e+005 -# -Range: 0-300 - -# Ca(Glyc)+, Ca(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1836 - -delta_h +285.318 kcal/mol - -analytic -6.6096e+000 1.5353e-003 -1.1777e+003 2.0325e+000 2.5764e+005 -# -Range: 0-300 - -# Ca(Glyc)2, Ca(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.777 - -delta_h +441.481 kcal/mol - -analytic 1.5520e+001 2.3781e-003 -5.6732e+003 -4.6723e+000 8.5347e+005 -# -Range: 0-300 - -# Ca(Lac)+, Ca(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.4431 - -delta_h +294.436 kcal/mol - -analytic -1.3975e+001 1.7379e-003 -1.2135e+003 4.6597e+000 3.1702e+005 -# -Range: 0-300 - -# Ca(Lac)2, Ca(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2461 - -delta_h +459.217 kcal/mol - -analytic -1.6205e+001 -2.3672e-004 -5.8180e+003 7.5258e+000 1.0619e+006 -# -Range: 0-300 - -# Ca(Pent)+, Ca(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.5674 - -delta_h +263.187 kcal/mol - -analytic -3.1543e+001 3.4804e-003 -2.5576e+003 1.1076e+001 6.3392e+005 -# -Range: 0-300 - -# Ca(Pent)2, Ca(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.5042 - -delta_h +396.159 kcal/mol - -analytic -3.4318e+001 6.3122e-003 -1.1437e+004 1.5421e+001 2.0603e+006 -# -Range: 0-300 - -# Ca(Prop)+, Ca(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.2163 - -delta_h +251.925 kcal/mol - -analytic -1.1303e+001 2.9020e-003 -2.0209e+003 3.4533e+000 3.9745e+005 -# -Range: 0-300 - -# Ca(Prop)2, Ca(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.8533 - -delta_h +374.653 kcal/mol - -analytic -2.1746e+001 2.3077e-003 -6.4906e+003 8.4496e+000 1.1644e+006 -# -Range: 0-300 - -# Cd(Ala)+, Cd(C3H6NO2)+ - + 1.0000 Cd+2 + 1.0000 C3H7NO2 = Cd(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.3348 - -delta_h +141.016 kcal/mol - -analytic -1.0583e+001 3.9676e-003 -4.0210e+003 5.0485e+000 4.5101e+005 -# -Range: 0-300 - -# Cd(Ala)2, Cd(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Cd+2 = Cd(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -11.8894 - -delta_h +263.420 kcal/mol - -analytic 2.5164e+001 8.5032e-003 -1.3671e+004 -4.0957e+000 1.4600e+006 -# -Range: 0-300 - -# Cd(But)+, Cd(CH3(CH2)2CO2)+ - + 1.0000 Cd+2 + 1.0000 C3H7COOH = Cd(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.2875 - -delta_h +147.174 kcal/mol - -analytic -2.4575e+001 -8.5197e-006 -1.6709e+003 8.7040e+000 4.7765e+005 -# -Range: 0-300 - -# Cd(But)2, Cd(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Cd+2 = Cd(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.976 - -delta_h +276.419 kcal/mol - -analytic -5.3701e+000 4.5291e-003 -8.6471e+003 3.5125e+000 1.5458e+006 -# -Range: 0-300 - -# Cd(For)+, Cd(CHO2)+ - + 1.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.9131 - -delta_h +121.320 kcal/mol - -analytic -5.5574e-001 -1.0359e-003 -8.1506e+002 -3.4199e-002 1.5786e+005 -# -Range: 0-300 - -# Cd(For)2, Cd(CHO2)2 - + 2.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.6658 - -delta_h +226.403 kcal/mol - -analytic 2.2826e+000 -3.7353e-003 -1.8618e+003 -1.1085e+000 3.7009e+005 -# -Range: 0-300 - -# Cd(Gly)+, Cd(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0885 - -delta_h +132.088 kcal/mol - -analytic -1.0697e+001 4.7244e-003 -2.8241e+003 4.2651e+000 2.7816e+005 -# -Range: 0-300 - -# Cd(Gly)2, Cd(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -11.1564 - -delta_h +246.607 kcal/mol - -analytic 1.7236e+001 8.4272e-003 -9.8265e+003 -3.4936e+000 9.5253e+005 -# -Range: 0-300 - -# Cd(Glyc)+, Cd(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.9637 - -delta_h +174.381 kcal/mol - -analytic -2.7570e+000 5.5464e-004 -1.7718e+003 1.1165e+000 3.3942e+005 -# -Range: 0-300 - -# Cd(Glyc)2, Cd(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.3775 - -delta_h +331.279 kcal/mol - -analytic 1.7413e+001 2.4215e-003 -6.1858e+003 -5.1146e+000 9.6988e+005 -# -Range: 0-300 - -# Cd(Lac)+, Cd(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1631 - -delta_h +183.519 kcal/mol - -analytic -1.3237e+001 2.9922e-004 -1.6309e+003 4.8863e+000 3.8920e+005 -# -Range: 0-300 - -# Cd(Lac)2, Cd(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.736 - -delta_h +349.085 kcal/mol - -analytic -1.7558e+001 -6.8972e-004 -6.1408e+003 8.2844e+000 1.1691e+006 -# -Range: 0-300 - -# Cd(Pent)+, Cd(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.237 - -delta_h +153.764 kcal/mol - -analytic -1.4232e+001 4.3507e-003 -3.5842e+003 5.3294e+000 7.6047e+005 -# -Range: 0-300 - -# Cd(Pent)2, Cd(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.0742 - -delta_h +288.726 kcal/mol - -analytic -3.1302e+001 6.5168e-003 -1.1405e+004 1.4573e+001 2.1801e+006 -# -Range: 0-300 - -# Cd(Prop)+, Cd(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0068 - -delta_h +142.338 kcal/mol - -analytic -1.1700e+001 1.3228e-003 -2.0826e+003 4.0674e+000 4.6555e+005 -# -Range: 0-300 - -# Cd(Prop)2, Cd(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.5531 - -delta_h +267.043 kcal/mol - -analytic -2.7887e+001 1.1740e-003 -6.0022e+003 1.0916e+001 1.2569e+006 -# -Range: 0-300 - -# Co(Ala)+, Co(C3H6NO2)+ - + 1.0000 Co+2 + 1.0000 C3H7NO2 = Co(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.6449 - -delta_h +136.245 kcal/mol - -analytic -6.6326e+000 4.2270e-003 -4.1512e+003 3.5761e+000 4.2801e+005 -# -Range: 0-300 - -# Co(Ala)2, Co(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Co+2 = Co(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.3196 - -delta_h +259.272 kcal/mol - -analytic 3.7901e+001 1.0752e-002 -1.3519e+004 -9.4658e+000 1.3658e+006 -# -Range: 0-300 - -# Co(But)+, Co(CH3(CH2)2CO2)+ - + 1.0000 Co+2 + 1.0000 C3H7COOH = Co(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0977 - -delta_h +144.234 kcal/mol - -analytic -1.2926e+001 1.1374e-003 -1.9544e+003 4.2567e+000 4.9139e+005 -# -Range: 0-300 - -# Co(But)2, Co(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Co+2 = Co(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.806 - -delta_h +274.655 kcal/mol - -analytic -1.7789e+001 3.3292e-003 -6.6509e+003 6.8084e+000 1.3765e+006 -# -Range: 0-300 - -# Co(For)+, Co(CHO2)+ - + 1.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8934 - -delta_h +118.148 kcal/mol - -analytic 3.4604e+000 -7.0163e-004 -6.4686e+002 -1.8241e+000 1.3725e+005 -# -Range: 0-300 - -# Co(For)2, Co(CHO2)2 - + 2.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.4259 - -delta_h +223.371 kcal/mol - -analytic 4.6480e+000 -2.8123e-003 -9.5823e+002 -3.1486e+000 2.4710e+005 -# -Range: 0-300 - -# Co(Gly)+, Co(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7081 - -delta_h +129.082 kcal/mol - -analytic -6.1033e+000 4.7861e-003 -2.7304e+003 2.4628e+000 2.7041e+005 -# -Range: 0-300 - -# Co(Gly)2, Co(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.4666 - -delta_h +243.427 kcal/mol - -analytic 3.7958e+001 1.1767e-002 -9.8791e+003 -1.1599e+001 8.8179e+005 -# -Range: 0-300 - -# Co(Glyc)+, Co(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8538 - -delta_h +171.331 kcal/mol - -analytic -5.3556e+000 -1.8875e-004 -1.2450e+003 1.7558e+000 3.0214e+005 -# -Range: 0-300 - -# Co(Glyc)2, Co(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.1774 - -delta_h +329.556 kcal/mol - -analytic 2.1760e+000 8.7672e-004 -4.0049e+003 -8.2381e-001 7.8900e+005 -# -Range: 0-300 - -# Co(Lac)+, Co(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5032 - -delta_h +179.856 kcal/mol - -analytic -8.0185e+000 4.8796e-004 -1.7264e+003 2.7704e+000 3.8387e+005 -# -Range: 0-300 - -# Co(Lac)2, Co(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2359 - -delta_h +346.408 kcal/mol - -analytic 2.9324e+000 2.8527e-003 -6.1528e+003 -3.0383e-001 1.1020e+006 -# -Range: 0-300 - -# Co(Pent)+, Co(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.1571 - -delta_h +150.673 kcal/mol - -analytic -2.2797e+001 2.4832e-003 -2.8121e+003 8.2127e+000 7.1396e+005 -# -Range: 0-300 - -# Co(Pent)2, Co(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.924 - -delta_h +286.935 kcal/mol - -analytic -3.2956e+001 6.8817e-003 -1.0002e+004 1.3976e+001 2.0436e+006 -# -Range: 0-300 - -# Co(Prop)+, Co(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.5866 - -delta_h +138.347 kcal/mol - -analytic -5.0563e+000 1.9295e-003 -2.2644e+003 1.3628e+000 4.5635e+005 -# -Range: 0-300 - -# Co(Prop)2, Co(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.6929 - -delta_h +263.492 kcal/mol - -analytic -1.4853e+001 3.7021e-003 -5.7739e+003 4.9977e+000 1.1637e+006 -# -Range: 0-300 - -# Cu(Ala)+, Cu(C3H6NO2)+ - + 1.0000 Cu+2 + 1.0000 C3H7NO2 = Cu(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8545 - -delta_h +109.970 kcal/mol - -analytic -1.1698e+001 4.4099e-003 -2.4550e+003 5.1251e+000 3.6414e+005 -# -Range: 0-300 - -# Cu(Ala)2, Cu(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Cu+2 = Cu(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3297 - -delta_h +237.360 kcal/mol - -analytic -1.2813e+001 3.4309e-003 -8.8197e+003 9.0075e+000 1.2248e+006 -# -Range: 0-300 - -# Cu(But)+, Cu(CH3(CH2)2CO2)+ - + 1.0000 Cu+2 + 1.0000 C3H7COOH = Cu(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.6982 - -delta_h +114.768 kcal/mol - -analytic 1.9946e+000 3.2893e-003 -2.6114e+003 -1.1028e+000 5.1836e+005 -# -Range: 0-300 - -# Cu(But)2, Cu(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Cu+2 = Cu(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.0656 - -delta_h +245.176 kcal/mol - -analytic -2.8831e+001 1.5210e-003 -6.1416e+003 1.1151e+001 1.3647e+006 -# -Range: 0-300 - -# Cu(For)+, CuCHO2+ - + 1.0000 HCOOH + 1.0000 Cu+2 = CuCHO2+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.7731 - -delta_h +88.300 kcal/mol - -analytic 1.8727e+000 -1.0020e-003 -5.0154e+002 -1.1966e+000 1.1576e+005 -# -Range: 0-300 - -# Cu(For)2, Cu(CHO2)2 - + 2.0000 HCOOH + 1.0000 Cu+2 = Cu(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.206 - -delta_h +193.183 kcal/mol - -analytic 7.4586e+000 -2.6644e-003 -1.3786e+003 -3.7935e+000 2.8017e+005 -# -Range: 0-300 - -# Cu(Gly)+, Cu(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.208 - -delta_h +102.408 kcal/mol - -analytic -1.2098e+001 4.5923e-003 -1.3603e+003 4.7714e+000 2.0346e+005 -# -Range: 0-300 - -# Cu(Gly)2, Cu(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.7266 - -delta_h +221.770 kcal/mol - -analytic -6.9393e+000 5.1196e-003 -5.7575e+003 5.0366e+000 7.6022e+005 -# -Range: 0-300 - -# Cu(Glyc)+, Cu(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -0.9434 - -delta_h +142.561 kcal/mol - -analytic -8.4029e+000 -5.9451e-004 -7.5383e+002 2.8746e+000 2.7225e+005 -# -Range: 0-300 - -# Cu(Glyc)2, Cu(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.0075 - -delta_h +300.664 kcal/mol - -analytic -9.6849e+000 -1.0687e-003 -3.3286e+003 3.8217e+000 7.7552e+005 -# -Range: 0-300 - -# Cu(Lac)+, Cu(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.3033 - -delta_h +151.481 kcal/mol - -analytic -1.1811e+001 3.4701e-005 -1.0895e+003 4.1370e+000 3.4922e+005 -# -Range: 0-300 - -# Cu(Lac)2, Cu(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.5756 - -delta_h +318.184 kcal/mol - -analytic -9.7842e+000 7.7321e-004 -5.2869e+003 4.6546e+000 1.0864e+006 -# -Range: 0-300 - -# Cu(Pent)+, Cu(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.7473 - -delta_h +121.221 kcal/mol - -analytic -1.5283e+001 3.6782e-003 -3.0281e+003 5.4906e+000 7.1403e+005 -# -Range: 0-300 - -# Cu(Pent)2, Cu(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.1741 - -delta_h +257.470 kcal/mol - -analytic -2.9542e+001 7.1204e-003 -1.0296e+004 1.3112e+001 2.0784e+006 -# -Range: 0-300 - -# Cu(Prop)+, Cu(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.6762 - -delta_h +109.577 kcal/mol - -analytic -1.3220e+001 7.8363e-004 -1.4925e+003 4.3301e+000 4.1063e+005 -# -Range: 0-300 - -# Cu(Prop)2, Cu(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.0326 - -delta_h +235.268 kcal/mol - -analytic -1.0718e+001 3.9487e-003 -5.8699e+003 3.9089e+000 1.2053e+006 -# -Range: 0-300 - -# Decanal, CH3(CH2)8CHO - + 4.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)8CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -1058.134 - -delta_h +95.290 kcal/mol - -analytic -7.6767e+001 -2.9579e-002 4.2940e+003 2.8063e+001 6.7027e+001 -# -Range: 0-300 - -# Decanoate, C10H19O2- - + 5.0000 CH3COOH = C10H19O2- + 4.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.9185 - -delta_h +162.700 kcal/mol - -analytic -3.1511e+002 -2.1029e-002 -7.6356e+004 1.0982e+002 -1.1914e+003 -# -Range: 0-300 - -# Decanoic_acid, C10H20O2 - + 5.0000 CH3COOH = C10H20O2 + 4.0000 O2 - -llnl_gamma 3.0 - log_k -1010.8207 - -delta_h +162.200 kcal/mol - -analytic 1.9927e+002 4.5966e-002 -1.0812e+005 -7.0739e+001 2.1239e+006 -# -Range: 0-300 - -# Diglycine, C4H8N2O3 - + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -2.5863 - -delta_h +175.640 kcal/mol - -analytic -9.6588e+000 2.9406e-003 -1.1504e+003 3.1397e+000 2.0330e+005 -# -Range: 0-300 - -# Diketopiperazine, C4H6N2O2 - + 2.0000 C2H5NO2 = C4H6N2O2 + 2.0000 H2O - -llnl_gamma 3.0 - log_k -4.7063 - -delta_h +99.300 kcal/mol - -analytic 3.4352e+000 4.6987e-003 -3.2032e+003 -4.8114e-001 2.1265e+005 -# -Range: 0-300 - -# Dodecanoate, C12H23O2- - + 6.0000 CH3COOH = C12H23O2- + 5.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.9185 - -delta_h -174.04 kcal/mol - -analytic 5.7006e+002 1.0646e-001 -1.5130e+005 -2.0765e+002 3.4121e+006 -# -Range: 0-300 - -# Dodecanoic_acid, C12H24O2 - + 6.0000 CH3COOH = C12H24O2 + 5.0000 O2 - -llnl_gamma 3.0 - log_k -1228.1689 - -delta_h +173.540 kcal/mol - -analytic 6.5537e+002 1.1671e-001 -1.5726e+005 -2.3542e+002 3.8794e+006 -# -Range: 0-300 - -# Ethanamine, C2H5NH2 - + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NH2 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -223.647 - -delta_h +23.830 kcal/mol - -analytic -1.9599E+03 -3.3677E-01 -5.4980E+02 7.4290E+02 -4.9475E-02 -# -Range: 0-300 - -# Ethane, C2H6 - + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H6 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -254.5034 - -delta_h +24.650 kcal/mol - -analytic -2.2475E+03 -3.8473E-01 -5.6009E+02 8.5243E+02 -1.2340E-01 -# -Range: 0-300 - -# Ethanol, C2H5OH - + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H5OH + 3.0000 O2 - -llnl_gamma 3.0 - log_k -224.1415 - -delta_h +68.650 kcal/mol - -analytic -1.9805E+03 -3.3932E-01 -5.5095E+02 7.5133E+02 -5.5268E-02 -# -Range: 0-300 - -# Ethyne, C2H2 - + 2.0000 HCO3- + 2.0000 H+ = C2H2 + 1.0000 H2O + 2.5000 O2 - -llnl_gamma 3.0 - log_k -209.3843 - -delta_h -50.7 kcal/mol - -analytic -1.8747E+03 -3.1966E-01 -5.4744E+02 7.1215E+02 -3.1389E-02 -# -Range: 0-300 - -# Ethylacetate, CH3COOCH2CH3 - + 1.0000 C2H4 + 1.0000 CH3COOH = CH3COOCH2CH3 - -llnl_gamma 3.0 - log_k +2.9247 - -delta_h +116.840 kcal/mol - -analytic -1.2558e+001 -3.4591e-003 2.2166e+003 3.6667e+000 3.4592e+001 -# -Range: 0-300 - -# Ethylbenzene, C6H5C2H5 -# + 4.0000 C6H6 + 3.0000 H2O = C6H5C2H5 + 1.5000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -2256.5242 -# -delta_h +2.500 kcal/mol -# -analytic 2.7546e+002 5.0556e-002 -4.5964e+004 -1.0201e+002 8.4857e+005 -# -Range: 0-300 - -# Eu(Ala)+, Eu(C3H6NO2)+ - + 1.0000 Eu+2 + 1.0000 C3H7NO2 = Eu(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -9.2139 - -delta_h +242.060 kcal/mol - -analytic 1.4058e+001 1.0581e-002 -6.6420e+003 -4.0654e+000 5.2699e+005 -# -Range: 0-300 - -# Eu(Ala)2, Eu(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Eu+2 = Eu(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -18.7503 - -delta_h +358.510 kcal/mol - -analytic 1.3352e+001 7.6973e-003 -1.7130e+004 1.7787e+000 1.6606e+006 -# -Range: 0-300 - -# Eu(But)+, Eu(CH3(CH2)2CO2)+ - + 1.0000 Eu+2 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.538 - -delta_h +251.804 kcal/mol - -analytic -1.5879e+001 3.8795e-003 -2.7555e+003 5.4947e+000 5.2007e+005 -# -Range: 0-300 - -# Eu(But)+2, Eu(CH3(CH2)2CO2)+2 - + 1.0000 Eu+3 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.048 - -delta_h +276.036 kcal/mol - -analytic -9.7855e+000 1.8979e-003 -2.3175e+003 3.4425e+000 5.7272e+005 -# -Range: 0-300 - -# Eu(But)2, Eu(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Eu+2 = Eu(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.5254 - -delta_h +377.392 kcal/mol - -analytic 1.1271e+001 7.7268e-003 -1.2418e+004 -8.4949e-001 1.8391e+006 -# -Range: 0-300 - -# Eu(But)2+, Eu(CH3(CH2)2CO2)2+ - + 2.0000 C3H7COOH + 1.0000 Eu+3 = Eu(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.876 - -delta_h +405.964 kcal/mol - -analytic -3.4218e+000 7.6886e-003 -6.2895e+003 1.1718e+000 1.2875e+006 -# -Range: 0-300 - -# Eu(For)+, EuCHO2+ - + 1.0000 HCOOH + 1.0000 Eu+2 = EuCHO2+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.353 - -delta_h +227.054 kcal/mol - -analytic -3.3218e+000 9.1062e-004 -1.1082e+003 9.9294e-001 1.7476e+005 -# -Range: 0-300 - -# Eu(For)+2, EuCHO2+2 - + 1.0000 HCOOH + 1.0000 Eu+3 = EuCHO2+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -0.9632 - -delta_h +249.786 kcal/mol - -analytic 1.3475e+000 -5.3304e-004 -7.1045e+002 -7.9702e-001 1.9639e+005 -# -Range: 0-300 - -# Eu(For)2, Eu(CHO2)2 - + 2.0000 HCOOH + 1.0000 Eu+2 = Eu(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.7961 - -delta_h +329.314 kcal/mol - -analytic 2.0204e+001 -4.0598e-004 -5.2985e+003 -5.9131e+000 6.6991e+005 -# -Range: 0-300 - -# Eu(For)2+, Eu(CHO2)2+ - + 2.0000 HCOOH + 1.0000 Eu+3 = Eu(CHO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -2.7158 - -delta_h +354.544 kcal/mol - -analytic 4.1316e+000 -3.0069e-003 -3.8235e+002 -2.6986e+000 1.7945e+005 -# -Range: 0-300 - -# Eu(Gly)+, Eu(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.1283 - -delta_h +234.136 kcal/mol - -analytic -1.3352e+001 7.3561e-003 -3.7321e+003 5.0576e+000 2.7090e+005 -# -Range: 0-300 - -# Eu(Gly)2, Eu(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -16.5066 - -delta_h +342.929 kcal/mol - -analytic 2.6146e+001 1.0368e-002 -1.4175e+004 -4.8232e+000 1.2226e+006 -# -Range: 0-300 - -# Eu(Glyc)+, Eu(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5333 - -delta_h +279.938 kcal/mol - -analytic -1.1341e+001 1.8436e-003 -1.7310e+003 4.1823e+000 3.3141e+005 -# -Range: 0-300 - -# Eu(Glyc)2, Eu(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.757 - -delta_h +433.849 kcal/mol - -analytic 2.6027e+000 1.1080e-003 -7.8729e+003 1.8735e+000 1.1647e+006 -# -Range: 0-300 - -# Eu(Lac)+, Eu(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.9328 - -delta_h +288.803 kcal/mol - -analytic -6.8714e+000 3.8415e-003 -2.4462e+003 2.5210e+000 4.2462e+005 -# -Range: 0-300 - -# Eu(Lac)2, Eu(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.0656 - -delta_h +451.723 kcal/mol - -analytic 1.5690e+000 2.8366e-003 -9.6953e+003 3.0359e+000 1.4716e+006 -# -Range: 0-300 - -# Eu(Pent)+, Eu(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Eu+2 = Eu(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8569 - -delta_h +257.888 kcal/mol - -analytic -1.8827e+001 6.5719e-003 -3.9749e+003 6.8334e+000 7.5209e+005 -# -Range: 0-300 - -# Eu(Pent)+2, Eu(CH3(CH2)3CO2)+2 - + 1.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.0773 - -delta_h +282.516 kcal/mol - -analytic -3.0633e+001 1.5481e-003 -2.5917e+003 1.1399e+001 7.6469e+005 -# -Range: 0-300 - -# Eu(Pent)2+, Eu(CH3(CH2)3CO2)2+ - + 2.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.9441 - -delta_h +418.206 kcal/mol - -analytic -3.7682e+001 1.0658e-002 -8.0528e+003 1.4565e+001 1.8292e+006 -# -Range: 0-300 - -# Eu(Prop)+, Eu(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.3262 - -delta_h +246.872 kcal/mol - -analytic -1.9603e+001 2.7407e-003 -2.2921e+003 6.8757e+000 4.5820e+005 -# -Range: 0-300 - -# Eu(Prop)+2, Eu(CH3CH2CO2)+2 - + 1.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.0363 - -delta_h +270.831 kcal/mol - -analytic -1.0272e+001 1.5651e-003 -1.9970e+003 3.5396e+000 5.0897e+005 -# -Range: 0-300 - -# Eu(Prop)2, Eu(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.3927 - -delta_h +367.621 kcal/mol - -analytic 4.1333e-001 5.9591e-003 -1.0532e+004 2.3781e+000 1.5907e+006 -# -Range: 0-300 - -# Eu(Prop)2+, Eu(CH3CH2CO2)2+ - + 2.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.8628 - -delta_h +396.115 kcal/mol - -analytic -1.7270e+001 4.2004e-003 -4.5560e+003 5.8571e+000 1.0648e+006 -# -Range: 0-300 - -# Fe(Ala)+, Fe(C3H6NO2)+ - + 1.0000 Fe+2 + 1.0000 C3H7NO2 = Fe(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.4374 - -delta_h +145.225 kcal/mol - -analytic -6.8881e-001 4.8406e-003 -4.2771e+003 1.2355e+000 4.5422e+005 -# -Range: 0-300 - -# Fe(Ala)2, Fe(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Fe+2 = Fe(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.0822 - -delta_h +268.535 kcal/mol - -analytic 1.0817e+001 7.0057e-003 -1.1636e+004 -9.2499e-002 1.2704e+006 -# -Range: 0-300 - -# Fe(But)+, Fe(CH3(CH2)2CO2)+ - + 1.0000 Fe+2 + 1.0000 C3H7COOH = Fe(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.2003 - -delta_h +151.642 kcal/mol - -analytic -1.1468e+001 1.5002e-003 -2.0030e+003 3.6750e+000 4.8551e+005 -# -Range: 0-300 - -# Fe(But)2, Fe(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Fe+2 = Fe(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.998 - -delta_h +281.765 kcal/mol - -analytic -2.8364e+001 1.7011e-003 -6.1151e+003 1.0670e+001 1.3334e+006 -# -Range: 0-300 - -# Fe(For)+, FeCHO2+ - + 1.0000 HCOOH + 1.0000 Fe+2 = FeCHO2+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.9256 - -delta_h +125.651 kcal/mol - -analytic -4.2844e-001 -1.1907e-003 -4.0278e+002 -4.4791e-001 1.1757e+005 -# -Range: 0-300 - -# Fe(For)2, Fe(CHO2)2 - + 2.0000 HCOOH + 1.0000 Fe+2 = Fe(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.4889 - -delta_h +230.658 kcal/mol - -analytic 2.6286e+000 -3.2750e-003 -8.7717e+002 -2.3516e+000 2.3378e+005 -# -Range: 0-300 - -# Fe(Gly)+, Fe(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.4609 - -delta_h +134.682 kcal/mol - -analytic -1.5456e+001 3.9367e-003 -2.4338e+003 5.8876e+000 2.1566e+005 -# -Range: 0-300 - -# Fe(Gly)2, Fe(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.0191 - -delta_h +248.527 kcal/mol - -analytic -4.9791e+000 5.5006e-003 -7.9837e+003 3.9747e+000 7.3594e+005 -# -Range: 0-300 - -# Fe(Glyc)+, Fe(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.6566 - -delta_h +179.149 kcal/mol - -analytic -1.1315e+001 -1.3546e-003 -9.1265e+002 4.0008e+000 2.8737e+005 -# -Range: 0-300 - -# Fe(Glyc)2, Fe(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.8197 - -delta_h +337.416 kcal/mol - -analytic -2.4214e+001 -3.9432e-003 -2.6649e+003 9.0425e+000 7.2466e+005 -# -Range: 0-300 - -# Fe(Lac)+, Fe(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.7453 - -delta_h +188.437 kcal/mol - -analytic -1.4649e+001 -2.7787e-004 -1.0617e+003 5.0960e+000 3.5122e+005 -# -Range: 0-300 - -# Fe(Lac)2, Fe(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.9788 - -delta_h +355.495 kcal/mol - -analytic -1.6235e+001 -4.1634e-005 -4.7223e+003 6.6708e+000 1.0336e+006 -# -Range: 0-300 - -# Fe(Pent)+, Fe(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.2802 - -delta_h +158.054 kcal/mol - -analytic -2.6685e+001 2.0954e-003 -2.5680e+003 9.5548e+000 6.9089e+005 -# -Range: 0-300 - -# Fe(Pent)2, Fe(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1571 - -delta_h +293.990 kcal/mol - -analytic -4.2465e+001 5.3731e-003 -9.5476e+003 1.7464e+001 2.0055e+006 -# -Range: 0-300 - -# Fe(Prop)+, Fe(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.289 - -delta_h +146.301 kcal/mol - -analytic -7.3746e+000 1.6930e-003 -2.0030e+003 2.1641e+000 4.4097e+005 -# -Range: 0-300 - -# Fe(Prop)2, Fe(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1556 - -delta_h +271.598 kcal/mol - -analytic -1.9694e+001 2.8321e-003 -5.3596e+003 6.8142e+000 1.1417e+006 -# -Range: 0-300 - -# Formaldehyde, HCHO - + 1.0000 CH3COOH = HCHO + 0.5000 C2H4 + 0.5000 O2 - -llnl_gamma 3.0 - log_k -86.5725 - -delta_h +33.890 kcal/mol - -analytic 1.3515e+002 2.8915e-002 -2.5168e+004 -4.9725e+001 4.2808e+005 -# -Range: 0-300 - -# Formate, HCOO- - + 1.0000 HCOOH = HCOO- + 1.0000 H+ - -llnl_gamma 3.5 - log_k -3.753 - -delta_h +101.680 kcal/mol - -analytic -9.4187e+001 -3.4616e-002 1.8918e+003 3.8145e+001 2.9547e+001 -# -Range: 0-300 - -# Formic_acid, HCOOH - HCO3- + H+ 1.0000 = HCOOH + 0.5O2 - -llnl_gamma 3.0 - log_k -39.0524 - -delta_h +101.680 kcal/mol - -analytic -3.4508E+02 -4.9133E-02 -4.9396E+02 1.3024E+02 3.5416E-01 -# -Range: 0-300 - -# Gd(But)+2, Gd(CH3(CH2)2CO2)+2 - + 1.0000 Gd+3 + 1.0000 C3H7COOH = Gd(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1778 - -delta_h +294.884 kcal/mol - -analytic -9.4460e+000 2.4870e-003 -2.3699e+003 3.2918e+000 5.6419e+005 -# -Range: 0-300 - -# Gd(But)2+, Gd(CH3(CH2)2CO2)2+ - + 2.0000 C3H7COOH + 1.0000 Gd+3 = Gd(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1157 - -delta_h +424.078 kcal/mol - -analytic -1.4589e+001 7.2722e-003 -5.7356e+003 5.1448e+000 1.2310e+006 -# -Range: 0-300 - -# Gd(For)+2, GdCHO2+2 - + 1.0000 Gd+3 + 1.0000 HCOOH = GdCHO2+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.0929 - -delta_h +268.634 kcal/mol - -analytic -6.8541e-001 -3.3966e-004 -6.4856e+002 -7.2227e-002 1.8259e+005 -# -Range: 0-300 - -# Gd(For)2+, Gd(CHO2)2+ - + 2.0000 HCOOH + 1.0000 Gd+3 = Gd(CHO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -2.9562 - -delta_h +372.659 kcal/mol - -analytic -3.5152e+000 -3.2979e-003 -1.3266e+002 1.3417e-001 1.4806e+005 -# -Range: 0-300 - -# Gd(Pent)+2, Gd(CH3(CH2)3CO2)+2 - + 1.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2071 - -delta_h +301.364 kcal/mol - -analytic -2.8290e+001 2.4126e-003 -2.7617e+003 1.0531e+001 7.6352e+005 -# -Range: 0-300 - -# Gd(Pent)2+, Gd(CH3(CH2)3CO2)2+ - + 2.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1846 - -delta_h +436.320 kcal/mol - -analytic -5.3965e+001 9.5419e-003 -7.2168e+003 2.0378e+001 1.7572e+006 -# -Range: 0-300 - -# Gd(Prop)+2, GdCH3CH2CO2+2 - + 1.0000 C2H5COOH + 1.0000 Gd+3 = GdCH3CH2CO2+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1763 - -delta_h +289.666 kcal/mol - -analytic -1.7869e+001 1.0366e-003 -1.6096e+003 6.2464e+000 4.7496e+005 -# -Range: 0-300 - -# Gd(Prop)2+, Gd(CH3CH2CO2)2+ - + 2.0000 C2H5COOH + 1.0000 Gd+3 = Gd(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1127 - -delta_h +414.216 kcal/mol - -analytic -4.1151e+001 1.7684e-003 -3.3631e+003 1.4486e+001 9.7618e+005 -# -Range: 0-300 - -# Glutamic_acid, C5H9NO4 - + 2.5000 C2H5NO2 + 0.5000 H2O = C5H9NO4 + 1.5000 NH3 + 0.7500 O2 - -llnl_gamma 3.0 3.0 - log_k -321.9443 - -delta_h +232.000 kcal/mol - -analytic 1.3643e+002 3.2714e-002 -2.5437e+004 -4.8787e+001 7.4165e+005 -# -Range: 0-300 - -# Glutamine, C5H10N2O3 - + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 - -llnl_gamma 3.0 - log_k +2.8622 - -delta_h +192.330 kcal/mol - -analytic 8.7755e+001 2.3462e-002 -2.1760e+004 -3.1651e+001 7.0288e+005 -# -Range: 0-300 - -# Glutarate, C5H6O4-2 - + 2.5000 CH3COOH = C5H6O4-2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -9.7563 - -delta_h +224.140 kcal/mol - -analytic -1.3762e+002 -7.5681e-002 1.3347e+003 5.7954e+001 2.0867e+001 -# -Range: 0-300 - -# Glutaric_acid, C5H8O4 - + 2.5000 CH3COOH = C5H8O4 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -357.4964 - -delta_h +223.440 kcal/mol - -analytic -9.9184e+000 -1.0441e-002 -1.9203e+001 4.2761e+000 -2.9671e-001 -# -Range: 0-300 - -# Glycine, C2H5NO2 - + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NO2 + 1.0000 H2O + 1.5000 O2 - -llnl_gamma 3.0 - log_k -108.1715 - -delta_h +122.846 kcal/mol - -analytic -9.2863E+02 -1.5296E-01 -5.1446E+02 3.5064E+02 2.0391E-01 -# -Range: 0-300 - -# Glycolate, C2H3O3- - + 1.0000 C2H4O3 = C2H3O3- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8336 - -delta_h +154.700 kcal/mol - -analytic -9.9557e+001 -3.6800e-002 1.9551e+003 4.0462e+001 3.0537e+001 -# -Range: 0-300 - -# Glycolic_acid, C2H4O3 - + 2.0000 HCO3- + 2.0000 H+ = C2H4O3 + 1.5000 O2 - -llnl_gamma 3.0 - log_k -117.3507 - -delta_h +154.890 kcal/mol - -analytic -1.0189E+03 -1.6160E-01 -5.1773E+02 3.8447E+02 1.7876E-01 -# -Range: 0-300 - -# H-Adipate, C6H9O4- - + 3.0000 CH3COOH = C6H9O4- + 1.0000 H+ + 1.0000 H2O + 0.5000 O2 - -llnl_gamma 4.0 - log_k -4.4127 - -delta_h +227.130 kcal/mol - -analytic -5.8686e+001 -2.8724e-002 -1.0743e+004 2.3135e+001 -1.6761e+002 -# -Range: 0-300 - -# H-Azelate, C9H15O4- - + 4.5000 CH3COOH = C9H15O4- + 2.0000 O2 + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.5226 - -delta_h +240.970 kcal/mol - -analytic 2.2650e+002 2.5261e-002 -6.2618e+004 -8.1084e+001 1.3566e+006 -# -Range: 0-300 - -# H-Glutarate, C5H7O4- - + 2.5000 CH3COOH = C5H7O4- + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.3394 - -delta_h +223.570 kcal/mol - -analytic -4.0300e+001 -3.0858e-002 -9.3931e+001 1.7357e+001 -1.4538e+000 -# -Range: 0-300 - -# H-Malonate, C3H3O4- - + 1.5000 CH3COOH + 1.0000 O2 = C3H3O4- + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -2.8513 - -delta_h +207.850 kcal/mol - -analytic -5.6715e+000 -3.3611e-002 1.9552e+004 6.4983e+000 3.0509e+002 -# -Range: 0-300 - -# H-Oxalate, C2HO4- - + 1.5000 O2 + 1.0000 CH3COOH = C2HO4- + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -1.2703 - -delta_h +195.600 kcal/mol - -analytic 1.3266e+001 -3.3064e-002 2.8427e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -# H-Pimelate, C7H11O4- - + 3.5000 CH3COOH = C7H11O4- + 1.0000 H+ + 1.0000 H2O + 1.0000 O2 - -llnl_gamma 4.0 - log_k -4.486 - -delta_h +234.040 kcal/mol - -analytic -7.7415e+001 -2.6046e-002 -2.0605e+004 2.8981e+001 -3.2150e+002 -# -Range: 0-300 - -# H-Sebacate, C10H17O4- - + 5.0000 CH3COOH = C10H17O4- + 2.5000 O2 + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.5446 - -delta_h +246.230 kcal/mol - -analytic -1.5704e+002 -1.8900e-002 -5.1105e+004 5.4466e+001 -7.9740e+002 -# -Range: 0-300 - -# H-Suberate, C8H13O4- - + 4.0000 CH3COOH = C8H13O4- + 1.5000 O2 + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.508 - -delta_h +238.130 kcal/mol - -analytic -1.0933e+002 -2.4139e-002 -3.0563e+004 3.9365e+001 -4.7687e+002 -# -Range: 0-300 - -# H-Succinate, C4H5O4- - + 2.0000 CH3COOH + 0.5000 O2 = C4H5O4- + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.2075 - -delta_h +217.350 kcal/mol - -analytic -3.0274e+001 -3.3174e-002 1.0329e+004 1.4429e+001 1.6118e+002 -# -Range: 0-300 - -# HO2-, HO2- - + 1.0000 H2O + 0.5000 O2 = HO2- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -28.3019 - -delta_h +38.320 kcal/mol - -analytic -4.1095e+001 -3.1617e-002 -7.2259e+003 1.8765e+001 -1.1274e+002 -# -Range: 0-300 - -# Heptanal, CH3(CH2)5CHO - + 2.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)5CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -733.0243 - -delta_h +77.010 kcal/mol - -analytic -4.4470e+001 -1.5235e-002 -2.8387e+003 1.5763e+001 -4.4282e+001 -# -Range: 0-300 - -# Heptanoate, C6H13COO- - + 3.5000 CH3COOH = C6H13COO- + 2.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8928 - -delta_h +145.620 kcal/mol - -analytic -2.3984e+002 -2.7315e-002 -4.6686e+004 8.5594e+001 -7.2843e+002 -# -Range: 0-300 - -# Heptanoic_acid, C6H13COOH - + 3.5000 CH3COOH = C6H13COOH + 2.5000 O2 - -llnl_gamma 3.0 - log_k -684.8753 - -delta_h +145.080 kcal/mol - -analytic 4.8292e+002 8.0059e-002 -8.7380e+004 -1.7349e+002 2.4625e+006 -# -Range: 0-300 - -# Hexanal, CH3(CH2)4CHO - + 2.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)4CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -623.3863 - -delta_h +72.650 kcal/mol - -analytic -3.3617e+001 -1.0435e-002 -4.8410e+003 1.1629e+001 -7.5530e+001 -# -Range: 0-300 - -# Hexanoate, C5H11COO- - + 3.0000 CH3COOH = C5H11COO- + 2.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8599 - -delta_h +139.870 kcal/mol - -analytic -2.1318e+002 -2.9283e-002 -3.6871e+004 7.6955e+001 -5.7527e+002 -# -Range: 0-300 - -# Hexanoic_acid, C5H11COOH - + 3.0000 CH3COOH = C5H11COOH + 2.0000 O2 - -llnl_gamma 3.0 - log_k -576.2928 - -delta_h +139.290 kcal/mol - -analytic 1.1076e+002 2.5510e-002 -5.4376e+004 -3.9703e+001 1.0632e+006 -# -Range: 0-300 - -# Isoleucine, C6H13NO2 - + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 - -llnl_gamma 3.0 - log_k +0.1466 - -delta_h +150.900 kcal/mol - -analytic -2.8273e+002 -1.9351e-003 -5.4209e+004 1.0027e+002 -8.4579e+002 -# -Range: 0-300 - -# K(But), K(CH3(CH2)2CO2) - + 1.0000 K+ + 1.0000 C3H7COOH = K(CH3(CH2)2CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8078 - -delta_h +187.401 kcal/mol - -analytic 1.3634e+001 -2.1745e-003 -3.9995e+003 -3.9841e+000 4.8796e+005 -# -Range: 0-300 - -# K(But)2-, K(CH3(CH2)2CO2)2- - + 2.0000 C3H7COOH + 1.0000 K+ = K(CH3(CH2)2CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.9359 - -delta_h +316.310 kcal/mol - -analytic 5.5776e+001 -3.5589e-003 -1.2872e+004 -1.6024e+001 1.6171e+006 -# -Range: 0-300 - -# K(For), K(CHO2) - + 1.0000 K+ + 1.0000 HCOOH = K(CHO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7229 - -delta_h +161.151 kcal/mol - -analytic -2.4221e+000 -7.5713e-003 -6.7114e+002 1.2963e+000 -1.0472e+001 -# -Range: 0-300 - -# K(For)2-, K(CHO2)2- - + 2.0000 HCOOH + 1.0000 K+ = K(CHO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7757 - -delta_h +264.561 kcal/mol - -analytic -1.0611e+002 -3.9682e-002 2.1061e+003 4.1665e+001 3.2895e+001 -# -Range: 0-300 - -# K(Glyc), K(CH3OCO2) - + 1.0000 K+ + 1.0000 C2H4O3 = K(CH3OCO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.8036 - -delta_h +214.171 kcal/mol - -analytic 2.8123e+001 -1.9061e-003 -3.6027e+003 -9.1691e+000 3.0378e+005 -# -Range: 0-300 - -# K(Glyc)2-, K(CH3OCO2)2- - + 2.0000 C2H4O3 + 1.0000 K+ = K(CH3OCO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7471 - -delta_h +370.519 kcal/mol - -analytic -2.2646e+002 -4.8542e-002 6.8259e+003 8.4988e+001 1.0658e+002 -# -Range: 0-300 - -# K(Lac), K(CH3CH2OCO2) - + 1.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.8329 - -delta_h +223.541 kcal/mol - -analytic 1.4972e+001 -3.2999e-003 -3.4489e+003 -4.1956e+000 3.6756e+005 -# -Range: 0-300 - -# K(Lac)2-, K(CH3CH2OCO2)2- - + 2.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7955 - -delta_h +388.842 kcal/mol - -analytic 3.7819e+001 -9.5803e-003 -1.0074e+004 -9.1771e+000 1.2221e+006 -# -Range: 0-300 - -# K(Pent), K(CH3(CH2)3CO2) - + 1.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8371 - -delta_h +193.881 kcal/mol - -analytic 1.1271e+001 -4.4936e-004 -5.4272e+003 -2.5193e+000 7.5365e+005 -# -Range: 0-300 - -# K(Pent)2-, K(CH3(CH2)3CO2)2- - + 2.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.0041 - -delta_h +328.765 kcal/mol - -analytic 7.8715e+000 -1.1792e-003 -1.3479e+004 1.7870e+000 2.0708e+006 -# -Range: 0-300 - -# K(Prop), KCH3CH2CO2 - + 1.0000 C2H5COOH + 1.0000 K+ = KCH3CH2CO2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8664 - -delta_h +182.101 kcal/mol - -analytic 1.1437e+001 -2.2439e-003 -3.4860e+003 -3.4282e+000 4.0460e+005 -# -Range: 0-300 - -# K(Prop)2-, K(CH3CH2CO2)2- - + 2.0000 C2H5COOH + 1.0000 K+ = K(CH3CH2CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.0429 - -delta_h +306.125 kcal/mol - -analytic 3.7431e+001 -9.1342e-003 -1.1368e+004 -9.1819e+000 1.4324e+006 -# -Range: 0-300 - -# La(But)+2, La(CH3(CH2)2CO2)+2 - + 1.0000 La+3 + 1.0000 C3H7COOH = La(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2078 - -delta_h +300.593 kcal/mol - -analytic -1.2213e+001 7.6865e-004 -2.3803e+003 4.5583e+000 5.7748e+005 -# -Range: 0-300 - -# La(But)2+, La(CH3(CH2)2CO2)2+ - + 2.0000 C3H7COOH + 1.0000 La+3 = La(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1758 - -delta_h +430.176 kcal/mol - -analytic -2.7187e+001 3.6155e-003 -5.1320e+003 9.9375e+000 1.2081e+006 -# -Range: 0-300 - -# La(For)+2, La(CHO2)+2 - + 1.0000 La+3 + 1.0000 HCOOH = La(CHO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.123 - -delta_h +274.343 kcal/mol - -analytic 2.4425e+000 -1.1728e-003 -9.7383e+002 -9.4604e-001 2.1308e+005 -# -Range: 0-300 - -# La(For)2+, La(CHO2)2+ - + 2.0000 HCOOH + 1.0000 La+3 = La(CHO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.0163 - -delta_h +378.757 kcal/mol - -analytic 1.4193e+001 -2.4396e-003 -1.1566e+003 -6.0653e+000 2.1470e+005 -# -Range: 0-300 - -# La(Pent)+2, La(CH3(CH2)3CO2)+2 - + 1.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2371 - -delta_h +307.073 kcal/mol - -analytic -2.4830e+001 1.6328e-003 -3.1022e+003 9.5351e+000 7.9458e+005 -# -Range: 0-300 - -# La(Pent)2+, La(CH3(CH2)3CO2)2+ - + 2.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2447 - -delta_h +442.418 kcal/mol - -analytic -4.1413e+001 9.3380e-003 -8.0438e+003 1.6147e+001 1.8186e+006 -# -Range: 0-300 - -# La(Prop)+2, La(CH3CH2CO2)+2 - + 1.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3764 - -delta_h +295.142 kcal/mol - -analytic -8.7100e+000 9.9977e-004 -2.3370e+003 3.2191e+000 5.2671e+005 -# -Range: 0-300 - -# La(Prop)2+, La(CH3CH2CO2)2+ - + 2.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.4829 - -delta_h +419.891 kcal/mol - -analytic -1.7985e+001 3.2712e-003 -4.8213e+003 6.3648e+000 1.0652e+006 -# -Range: 0-300 - -# Lactate, C3H5O3- - + 1.0000 C3H6O3 = C3H5O3- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8629 - -delta_h +164.070 kcal/mol - -analytic -8.2814e+001 -3.2149e-002 1.5440e+003 3.3680e+001 2.4117e+001 -# -Range: 0-300 - -# Lactic_acid, C3H6O3 - + 3.0000 HCO3- + 3.0000 H+ = C3H6O3 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -223.4996 - -delta_h +164.000 kcal/mol - -analytic -1.9621E+03 -3.2360E-01 -5.5305E+02 7.4225E+02 -2.0548E-01 -# -Range: 0-300 - -# Leucine, C6H13NO2 - + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 - -llnl_gamma 3.0 - log_k -541.723 - -delta_h +151.070 kcal/mol - -analytic 2.4561e+002 6.5239e-002 -8.6593e+004 -8.7114e+001 2.1100e+006 -# -Range: 0-300 - -# Leucylglycine, C8H16N2O3 - + 4.0000 C2H5NO2 + 1.0000 H2O = C8H16N2O3 + 3.0000 O2 + 2.0000 NH3 - -llnl_gamma 3.0 - log_k -652.321 - -delta_h +202.660 kcal/mol - -analytic -3.3759e+002 -5.6274e-003 -5.2689e+004 1.1979e+002 -8.2207e+002 -# -Range: 0-300 - -# Malonate, C3H2O4-2 - + 1.5000 CH3COOH + 1.0000 O2 = C3H2O4-2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -2.8513 - -delta_h +207.850 kcal/mol - -analytic -9.9824e+001 -7.7578e-002 2.0986e+004 4.5594e+001 3.2750e+002 -# -Range: 0-300 - -# Malonic_acid, C3H4O4 - + 3.0000 HCO3- + 3.0000 H+ = C3H4O4 + 2.0000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -144.1431 - -delta_h +207.870 kcal/mol - -analytic -1.2631E+03 -1.9613E-01 -5.2873E+02 4.7649E+02 -3.1921E-02 -# -Range: 0-300 - -# Methanamine, CH3NH2 - + 0.5000 NH3 + 0.5000 C2H5NH2 = CH3NH2 - -llnl_gamma 3.0 - log_k -3.7248 - -delta_h +16.320 kcal/mol - -analytic 3.6212e+000 9.9672e-004 -1.2549e+003 -1.3879e+000 -1.9583e+001 -# -Range: 0-300 - -# Methanol, CH3OH - + 0.5000 H2O + 0.5000 C2H5OH = CH3OH - -llnl_gamma 3.0 - log_k -5.8339 - -delta_h +58.870 kcal/mol - -analytic 1.0292e+001 2.0369e-003 -2.3980e+003 -3.5121e+000 -3.7422e+001 -# -Range: 0-300 - -# Methionine, C5H11NO2S -2.5000 C2H5NO2 + 1.0000 HS- + 1.0000 H+ + 0.5000 H2O = C5H11NO2S + 1.7500 O2 + 1.5000 NH3 - -llnl_gamma 3.0 - log_k -499.7659 - -delta_h +177.600 kcal/mol - -analytic -8.0509e+001 3.4730e-002 -2.3107e+004 2.2907e+001 -3.6054e+002 -# -Range: 0-300 - -# Mg(Ala)+, Mg(C3H6NO2)+ - + 1.0000 Mg+2 + 1.0000 C3H7NO2 = Mg(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.4047 - -delta_h +231.745 kcal/mol - -analytic 3.2275e+000 3.8767e-003 -5.7267e+003 1.9424e-001 5.2913e+005 -# -Range: 0-300 - -# Mg(Ala)2, Mg(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Mg+2 = Mg(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -17.4998 - -delta_h +352.641 kcal/mol - -analytic -2.6461e+000 5.2729e-003 -1.2622e+004 4.5793e+000 1.2982e+006 -# -Range: 0-300 - -# Mg(But)+, Mg(CH3(CH2)2CO2)+ - + 1.0000 Mg+2 + 1.0000 C3H7COOH = Mg(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.2778 - -delta_h +240.741 kcal/mol - -analytic -2.1041e+000 1.4633e-003 -3.1485e+003 6.1810e-001 5.7229e+005 -# -Range: 0-300 - -# Mg(But)2, Mg(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Mg+2 = Mg(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.9654 - -delta_h +370.578 kcal/mol - -analytic -2.8906e+001 1.7817e-003 -6.7997e+003 1.0694e+001 1.4036e+006 -# -Range: 0-300 - -# Mg(For)+, Mg(CHO2)+ - + 1.0000 Mg+2 + 1.0000 HCOOH = Mg(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3229 - -delta_h +215.678 kcal/mol - -analytic -3.9514e+000 -2.8298e-003 -5.6302e+002 1.0614e+000 1.5474e+005 -# -Range: 0-300 - -# Mg(For)2, Mg(CHO2)2 - + 2.0000 HCOOH + 1.0000 Mg+2 = Mg(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2058 - -delta_h +321.177 kcal/mol - -analytic -1.9131e+001 -6.0693e-003 4.0785e+001 5.2661e+000 2.2927e+005 -# -Range: 0-300 - -# Mg(Gly)+, Mg(C2H4NO2)+ - + 1.0000 Mg+2 + 1.0000 C2H5NO2 = Mg(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -6.328 - -delta_h +225.174 kcal/mol - -analytic 2.0689e+001 7.1872e-003 -4.9739e+003 -6.9062e+000 4.1092e+005 -# -Range: 0-300 - -# Mg(Gly)2, Mg(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Mg+2 = Mg(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -13.0966 - -delta_h +340.003 kcal/mol - -analytic -2.1284e+000 6.2771e-003 -8.3120e+003 2.3697e+000 8.1724e+005 -# -Range: 0-300 - -# Mg(Glyc)+, Mg(CH3OCO2)+ - + 1.0000 Mg+2 + 1.0000 C2H4O3 = Mg(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5039 - -delta_h +266.450 kcal/mol - -analytic 4.1719e+000 4.8995e-004 -2.4071e+003 -1.0943e+000 3.5295e+005 -# -Range: 0-300 - -# Mg(Glyc)2, Mg(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Mg+2 = Mg(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3671 - -delta_h +424.040 kcal/mol - -analytic 1.1456e+001 1.9693e-003 -5.4799e+003 -3.5701e+000 8.7339e+005 -# -Range: 0-300 - -# Mg(Lac)+, Mg(CH3CH2OCO2)+ - + 1.0000 Mg+2 + 1.0000 C3H6O3 = Mg(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.493 - -delta_h +274.593 kcal/mol - -analytic -5.8138e+000 4.6550e-004 -2.3971e+003 2.7483e+000 3.9437e+005 -# -Range: 0-300 - -# Mg(Lac)2, Mg(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Mg+2 = Mg(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3356 - -delta_h +440.700 kcal/mol - -analytic -9.2240e+000 7.2412e-004 -6.4088e+003 5.1184e+000 1.1140e+006 -# -Range: 0-300 - -# Mg(Pent)+, Mg(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.5571 - -delta_h +246.880 kcal/mol - -analytic -2.6885e+001 6.6381e-004 -3.2502e+003 9.9565e+000 7.4821e+005 -# -Range: 0-300 - -# Mg(Pent)2, Mg(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.4844 - -delta_h +382.313 kcal/mol - -analytic -3.1213e+001 7.2244e-003 -1.0963e+004 1.3204e+001 2.1088e+006 -# -Range: 0-300 - -# Mg(Prop)+, Mg(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.1767 - -delta_h +235.660 kcal/mol - -analytic -1.5671e+001 -6.7187e-004 -2.0570e+003 5.4098e+000 4.6452e+005 -# -Range: 0-300 - -# Mg(Prop)2, Mg(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.7726 - -delta_h +360.889 kcal/mol - -analytic -1.3652e+001 3.8826e-003 -6.2937e+003 4.4524e+000 1.2312e+006 -# -Range: 0-300 - -# Mn(Ala)+, Mn(C3H6NO2)+ - + 1.0000 Mn+2 + 1.0000 C3H7NO2 = Mn(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -7.1248 - -delta_h +173.180 kcal/mol - -analytic -6.0922e+000 5.5095e-003 -4.5521e+003 3.1202e+000 4.3437e+005 -# -Range: 0-300 - -# Mn(Ala)2, Mn(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Mn+2 = Mn(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -14.6792 - -delta_h +294.245 kcal/mol - -analytic -5.0476e-001 5.7769e-003 -1.2737e+004 4.7857e+000 1.3339e+006 -# -Range: 0-300 - -# Mn(But)+, Mn(CH3(CH2)2CO2)+ - + 1.0000 Mn+2 + 1.0000 C3H7COOH = Mn(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.6079 - -delta_h +181.344 kcal/mol - -analytic -1.6910e+001 1.9388e-003 -1.9552e+003 5.6484e+000 4.7316e+005 -# -Range: 0-300 - -# Mn(But)2, Mn(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Mn+2 = Mn(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7354 - -delta_h +310.012 kcal/mol - -analytic -1.8458e+001 3.5123e-003 -7.8343e+003 7.8894e+000 1.4636e+006 -# -Range: 0-300 - -# Mn(For)+, Mn(CHO2)+ - + 1.0000 Mn+2 + 1.0000 HCOOH = Mn(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.0532 - -delta_h +155.735 kcal/mol - -analytic -5.7235e+000 -8.3722e-004 -3.0900e+002 1.5086e+000 1.0934e+005 -# -Range: 0-300 - -# Mn(For)2, Mn(CHO2)2 - + 2.0000 HCOOH + 1.0000 Mn+2 = Mn(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.7162 - -delta_h +259.601 kcal/mol - -analytic 1.2827e+001 -1.4127e-003 -2.4571e+003 -5.2411e+000 3.6438e+005 -# -Range: 0-300 - -# Mn(Gly)+, Mn(C2H4NO2)+ - + 1.0000 Mn+2 + 1.0000 C2H5NO2 = Mn(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -6.1184 - -delta_h +165.803 kcal/mol - -analytic 1.2891e+001 8.7151e-003 -4.1826e+003 -4.5776e+000 3.3412e+005 -# -Range: 0-300 - -# Mn(Gly)2, Mn(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Mn+2 = Mn(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.9266 - -delta_h +278.847 kcal/mol - -analytic -8.9549e+000 5.6683e-003 -8.5407e+003 5.5548e+000 8.2286e+005 -# -Range: 0-300 - -# Mn(Glyc)+, Mn(CH3OCO2)+ - + 1.0000 Mn+2 + 1.0000 C2H4O3 = Mn(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2518 - -delta_h +208.594 kcal/mol - -analytic -7.3237e+000 7.7086e-004 -1.3628e+003 2.4657e+000 2.9532e+005 -# -Range: 0-300 - -# Mn(Glyc)2, Mn(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Mn+2 = Mn(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2373 - -delta_h +364.736 kcal/mol - -analytic -1.7505e+001 -1.6628e-003 -4.1763e+003 7.1162e+000 8.1623e+005 -# -Range: 0-300 - -# Mn(Lac)+, Mn(CH3CH2OCO2)+ - + 1.0000 Mn+2 + 1.0000 C3H6O3 = Mn(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.4328 - -delta_h +217.756 kcal/mol - -analytic -1.6464e+001 7.1558e-004 -1.2885e+003 5.7494e+000 3.4911e+005 -# -Range: 0-300 - -# Mn(Lac)2, Mn(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Mn+2 = Mn(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2256 - -delta_h +383.047 kcal/mol - -analytic -1.8030e+001 1.4926e-004 -5.9277e+003 8.0913e+000 1.1243e+006 -# -Range: 0-300 - -# Mn(Pent)+, Mn(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7669 - -delta_h +187.646 kcal/mol - -analytic -3.1330e+001 2.7885e-003 -2.5476e+003 1.1193e+001 6.7589e+005 -# -Range: 0-300 - -# Mn(Pent)2, Mn(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.044 - -delta_h +322.033 kcal/mol - -analytic -2.1011e+001 8.8159e-003 -1.1958e+004 1.0527e+001 2.1730e+006 -# -Range: 0-300 - -# Mn(Prop)+, Mn(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.6167 - -delta_h +176.112 kcal/mol - -analytic -5.3912e+000 3.1110e-003 -2.3654e+003 1.4872e+000 4.5498e+005 -# -Range: 0-300 - -# Mn(Prop)2, Mn(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.753 - -delta_h +300.037 kcal/mol - -analytic -5.4193e+000 5.1920e-003 -7.3047e+003 2.4858e+000 1.2892e+006 -# -Range: 0-300 - -# Na(But), Na(CH3(CH2)2CO2) - + 1.0000 Na+ + 1.0000 C3H7COOH = Na(CH3(CH2)2CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.788 - -delta_h +185.529 kcal/mol - -analytic 1.1463e+001 -1.9756e-003 -3.8987e+003 -3.3969e+000 5.1852e+005 -# -Range: 0-300 - -# Na(But)2-, Na(CH3(CH2)2CO2)2- - + 2.0000 C3H7COOH + 1.0000 Na+ = Na(CH3(CH2)2CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.8956 - -delta_h +315.475 kcal/mol - -analytic 2.9605e+001 -9.5353e-003 -1.2859e+004 -5.5837e+000 1.8051e+006 -# -Range: 0-300 - -# Na(For), Na(CHO2) - + 1.0000 Na+ + 1.0000 HCOOH = Na(CHO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7031 - -delta_h +159.279 kcal/mol - -analytic 1.9556e+001 -4.0171e-003 -1.9403e+003 -6.7907e+000 1.1139e+005 -# -Range: 0-300 - -# Na(For)2-, Na(CHO2)2- - + 2.0000 HCOOH + 1.0000 Na+ = Na(CHO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7362 - -delta_h +263.725 kcal/mol - -analytic -1.6907e+002 -4.9200e-002 4.7499e+003 6.4687e+001 7.4168e+001 -# -Range: 0-300 - -# Na(Glyc), Na(CH3OCO2) - + 1.0000 Na+ + 1.0000 C2H4O3 = Na(CH3OCO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7838 - -delta_h +212.299 kcal/mol - -analytic 6.5651e+000 -4.5298e-003 -2.4464e+003 -1.5701e+000 2.7550e+005 -# -Range: 0-300 - -# Na(Glyc)2-, Na(CH3OCO2)2- - + 2.0000 C2H4O3 + 1.0000 Na+ = Na(CH3OCO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7076 - -delta_h +369.684 kcal/mol - -analytic -2.9181e+002 -5.8674e-002 9.4836e+003 1.0904e+002 1.4807e+002 -# -Range: 0-300 - -# Na(Lac), Na(CH3CH2OCO2) - + 1.0000 Na+ + 1.0000 C3H6O3 = Na(CH3CH2OCO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.8131 - -delta_h +221.669 kcal/mol - -analytic -8.9871e+000 -6.2002e-003 -2.1368e+003 4.2449e+000 3.2856e+005 -# -Range: 0-300 - -# Na(Lac)2-, Na(CH3CH2OCO2)2- - + 2.0000 C3H6O3 + 1.0000 Na+ = Na(CH3CH2OCO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7559 - -delta_h +388.006 kcal/mol - -analytic 5.9524e+001 -8.7468e-003 -1.2721e+004 -1.5993e+001 1.5628e+006 -# -Range: 0-300 - -# Na(Pent), Na(CH3(CH2)3CO2) - + 1.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8173 - -delta_h +192.009 kcal/mol - -analytic 8.1540e+000 -4.2441e-004 -5.2875e+003 -1.5765e+000 7.8307e+005 -# -Range: 0-300 - -# Na(Pent)2-, Na(CH3(CH2)3CO2)2- - + 2.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.9645 - -delta_h +327.929 kcal/mol - -analytic 3.8577e+001 7.5820e-004 -1.6661e+004 -8.2211e+000 2.4438e+006 -# -Range: 0-300 - -# Na(Prop), Na(CH3CH2CO2) - + 1.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8466 - -delta_h +180.229 kcal/mol - -analytic 1.7028e+000 -3.1352e-003 -2.9697e+003 -1.0967e-001 4.1170e+005 -# -Range: 0-300 - -# Na(Prop)2-, Na(CH3CH2CO2)2- - + 2.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.0026 - -delta_h +305.289 kcal/mol - -analytic 6.6077e+001 -6.9347e-003 -1.4292e+004 -1.8630e+001 1.7811e+006 -# -Range: 0-300 - -# Ni(Ala)+, Ni(C3H6NO2)+ - + 1.0000 Ni+2 + 1.0000 C3H7NO2 = Ni(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.5249 - -delta_h +137.131 kcal/mol - -analytic 1.1604e+000 4.6374e-003 -4.1009e+003 7.4132e-001 4.3245e+005 -# -Range: 0-300 - -# Ni(Ala)2, Ni(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Ni+2 = Ni(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.2291 - -delta_h +262.972 kcal/mol - -analytic 3.1888e+001 9.4817e-003 -1.1655e+004 -8.0444e+000 1.2513e+006 -# -Range: 0-300 - -# Ni(But)+, Ni(CH3(CH2)2CO2)+ - + 1.0000 Ni+2 + 1.0000 C3H7COOH = Ni(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0676 - -delta_h +143.687 kcal/mol - -analytic -1.1210e+001 7.7237e-004 -1.8584e+003 3.5695e+000 4.7362e+005 -# -Range: 0-300 - -# Ni(But)2, Ni(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Ni+2 = Ni(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.7459 - -delta_h +274.625 kcal/mol - -analytic -3.4716e+000 4.8213e-003 -6.7033e+003 1.1666e+000 1.3261e+006 -# -Range: 0-300 - -# Ni(For)+, Ni(CHO2)+ - + 1.0000 Ni+2 + 1.0000 HCOOH = Ni(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8831 - -delta_h +117.573 kcal/mol - -analytic -4.4750e-001 -1.7720e-003 -2.1850e+002 -5.1560e-001 9.8346e+004 -# -Range: 0-300 - -# Ni(For)2, Ni(CHO2)2 - + 2.0000 HCOOH + 1.0000 Ni+2 = Ni(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.4061 - -delta_h +223.287 kcal/mol - -analytic -1.1886e+001 -5.7362e-003 6.8286e+002 2.3397e+000 9.9533e+004 -# -Range: 0-300 - -# Ni(Gly)+, Ni(C2H4NO2)+ - + 1.0000 Ni+2 + 1.0000 C2H5NO2 = Ni(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.6482 - -delta_h +129.289 kcal/mol - -analytic -4.6499e+000 4.5579e-003 -2.3704e+003 1.9662e+000 2.4331e+005 -# -Range: 0-300 - -# Ni(Gly)2, Ni(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Ni+2 = Ni(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.5065 - -delta_h +246.055 kcal/mol - -analytic 7.2186e-001 5.9661e-003 -6.4762e+003 1.3110e+000 6.6544e+005 -# -Range: 0-300 - -# Ni(Glyc)+, Ni(CH3OCO2)+ - + 1.0000 Ni+2 + 1.0000 C2H4O3 = Ni(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.5738 - -delta_h +171.125 kcal/mol - -analytic -1.0297e+000 -1.2447e-004 -1.2044e+003 1.0906e-001 2.9085e+005 -# -Range: 0-300 - -# Ni(Glyc)2, Ni(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Ni+2 = Ni(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.657 - -delta_h +330.154 kcal/mol - -analytic -1.0354e+001 -1.4250e-003 -2.4189e+003 3.2017e+000 6.5173e+005 -# -Range: 0-300 - -# Ni(Lac)+, Ni(CH3CH2OCO2)+ - + 1.0000 Ni+2 + 1.0000 C3H6O3 = Ni(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2731 - -delta_h +179.581 kcal/mol - -analytic -5.3952e+000 3.0639e-004 -1.6023e+003 1.7361e+000 3.6640e+005 -# -Range: 0-300 - -# Ni(Lac)2, Ni(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Ni+2 = Ni(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.7961 - -delta_h +346.896 kcal/mol - -analytic 1.3452e+001 3.7748e-003 -5.8913e+003 -4.5655e+000 1.0409e+006 -# -Range: 0-300 - -# Ni(Pent)+, Ni(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.127 - -delta_h +150.126 kcal/mol - -analytic -1.8027e+001 2.5673e-003 -2.8802e+003 6.4190e+000 7.0514e+005 -# -Range: 0-300 - -# Ni(Pent)2, Ni(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.8741 - -delta_h +286.892 kcal/mol - -analytic -1.4118e+001 9.0210e-003 -1.0307e+004 6.7035e+000 2.0075e+006 -# -Range: 0-300 - -# Ni(Prop)+, Ni(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.4561 - -delta_h +137.936 kcal/mol - -analytic -7.2594e+000 1.0617e-003 -1.9069e+003 2.0708e+000 4.2443e+005 -# -Range: 0-300 - -# Ni(Prop)2, Ni(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.4532 - -delta_h +263.708 kcal/mol - -analytic -3.7965e+001 -1.2697e-004 -3.6918e+003 1.2846e+001 9.9382e+005 -# -Range: 0-300 - -# Nonanal, CH3(CH2)7CHO - + 3.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)7CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -949.8594 - -delta_h +89.060 kcal/mol - -analytic -6.6011e+001 -2.4799e-002 1.8885e+003 2.3966e+001 2.9487e+001 -# -Range: 0-300 - -# Nonanoate, C9H17O2- - + 4.5000 CH3COOH = C9H17O2- + 3.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.728 - -delta_h +156.990 kcal/mol - -analytic -2.9242e+002 -2.3233e-002 -6.6303e+004 1.0260e+002 -1.0345e+003 -# -Range: 0-300 - -# Nonanoic_acid, C9H18O2 - + 4.5000 CH3COOH = C9H18O2 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -902.1429 - -delta_h +156.530 kcal/mol - -analytic 7.6545e+002 1.2327e-001 -1.2782e+005 -2.7455e+002 3.7974e+006 -# -Range: 0-300 - -# Octanal, CH3(CH2)6CHO - + 3.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)6CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -841.0644 - -delta_h +83.550 kcal/mol - -analytic -5.5236e+001 -2.0015e-002 -3.6255e+002 1.9863e+001 -5.6412e+000 -# -Range: 0-300 - -# Octanoate, C7H15COO- - + 4.0000 CH3COOH = C7H15COO- + 3.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8965 - -delta_h +151.580 kcal/mol - -analytic -2.6026e+002 -2.5391e-002 -5.6736e+004 9.2101e+001 -8.8524e+002 -# -Range: 0-300 - -# Octanoic_acid, C7H15COOH - + 4.0000 CH3COOH = C7H15COOH + 3.0000 O2 - -llnl_gamma 3.0 - log_k -793.3332 - -delta_h +151.050 kcal/mol - -analytic -1.9247e+001 1.0829e-002 -7.1544e+004 7.6349e+000 1.0441e+006 -# -Range: 0-300 - -# Oxalate, C2O4-2 - + 1.5000 O2 + 1.0000 CH3COOH = C2O4-2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -1.2703 - -delta_h +195.600 kcal/mol - -analytic -6.1367e+001 -6.7813e-002 2.9725e+004 3.0857e+001 4.6385e+002 -# -Range: 0-300 - -# Oxalic_acid, C2H2O4 - + 2.0000 HCO3- + 2.0000 H+ = C2H2O4 + 0.5000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -41.9377 - -delta_h +194.580 kcal/mol - -analytic -3.4531E+02 -3.8017E-02 -4.9420E+02 1.2783E+02 3.4954E-01 -# -Range: 0-300 - -# Pb(Ala)+, Pb(C3H6NO2)+ - + 1.0000 Pb+2 + 1.0000 C3H7NO2 = Pb(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.3649 - -delta_h +120.275 kcal/mol - -analytic -2.6624e+001 4.7189e-003 -2.0605e+003 9.9803e+000 1.8534e+005 -# -Range: 0-300 - -# Pb(Ala)2, Pb(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Pb+2 = Pb(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.4897 - -delta_h +239.191 kcal/mol - -analytic -9.5305e+000 7.6294e-006 -1.1822e+004 9.6291e+000 1.1454e+006 -# -Range: 0-300 - -# Pb(But)+, Pb(CH3(CH2)2CO2)+ - + 1.0000 Pb+2 + 1.0000 C3H7COOH = Pb(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0075 - -delta_h +126.856 kcal/mol - -analytic -2.1474e+001 2.8958e-003 -8.4396e+002 6.9308e+000 2.9372e+005 -# -Range: 0-300 - -# Pb(But)2, Pb(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Pb+2 = Pb(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.6359 - -delta_h +253.472 kcal/mol - -analytic 2.0254e+001 4.4997e-003 -9.9101e+003 -4.4607e+000 1.4291e+006 -# -Range: 0-300 - -# Pb(For)+, Pb(CHO2)+ - + 1.0000 Pb+2 + 1.0000 HCOOH = Pb(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8633 - -delta_h +100.688 kcal/mol - -analytic 6.0621e+000 1.9339e-003 -3.7110e+002 -2.9296e+000 -5.7925e+000 -# -Range: 0-300 - -# Pb(For)2, Pb(CHO2)2 - + 2.0000 HCOOH + 1.0000 Pb+2 = Pb(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.3658 - -delta_h +202.038 kcal/mol - -analytic 2.6259e+001 -4.0425e-003 -3.3586e+003 -8.4717e+000 2.5027e+005 -# -Range: 0-300 - -# Pb(Gly)+, Pb(C2H4NO2)+ - + 1.0000 Pb+2 + 1.0000 C2H5NO2 = Pb(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.3086 - -delta_h +112.312 kcal/mol - -analytic -1.8673e+001 6.5915e-003 -1.1000e+003 6.3328e+000 3.8522e+004 -# -Range: 0-300 - -# Pb(Gly)2, Pb(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Pb+2 = Pb(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.6968 - -delta_h +222.992 kcal/mol - -analytic 8.2909e+000 3.4522e-003 -9.2596e+003 1.1906e+000 7.2077e+005 -# -Range: 0-300 - -# Pb(Glyc)+, Pb(CH3OCO2)+ - + 1.0000 Pb+2 + 1.0000 C2H4O3 = Pb(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.5335 - -delta_h +154.267 kcal/mol - -analytic -1.4773e+001 6.3698e-004 -2.3399e+002 5.0111e+000 1.2864e+005 -# -Range: 0-300 - -# Pb(Glyc)2, Pb(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Pb+2 = Pb(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.5873 - -delta_h +308.946 kcal/mol - -analytic 1.1096e+001 -3.0559e-003 -5.7676e+003 -1.2814e+000 7.7865e+005 -# -Range: 0-300 - -# Pb(Lac)+, Pb(CH3CH2OCO2)+ - + 1.0000 Pb+2 + 1.0000 C3H6O3 = Pb(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.5833 - -delta_h +163.610 kcal/mol - -analytic -1.3871e+001 2.6871e-003 -5.0054e+002 4.4527e+000 1.9242e+005 -# -Range: 0-300 - -# Pb(Lac)2, Pb(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Pb+2 = Pb(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.676 - -delta_h +327.120 kcal/mol - -analytic -4.4899e+000 -2.4870e-003 -6.4849e+003 4.8300e+000 1.0115e+006 -# -Range: 0-300 - -# Pb(Pent)+, Pb(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0471 - -delta_h +133.322 kcal/mol - -analytic -2.4746e+001 5.6511e-003 -1.9305e+003 8.3485e+000 5.2061e+005 -# -Range: 0-300 - -# Pb(Pent)2, Pb(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.7246 - -delta_h +265.793 kcal/mol - -analytic -2.7005e+001 3.4894e-003 -1.1468e+004 1.4273e+001 1.9937e+006 -# -Range: 0-300 - -# Pb(Prop)+, Pb(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5567 - -delta_h +122.252 kcal/mol - -analytic -1.6614e+001 2.8882e-003 -8.1215e+002 5.2485e+000 2.6253e+005 -# -Range: 0-300 - -# Pb(Prop)2, Pb(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.1631 - -delta_h +244.164 kcal/mol - -analytic -8.3280e+000 2.5204e-004 -6.9233e+003 5.1398e+000 1.1223e+006 -# -Range: 0-300 - -# Pentanal, CH3(CH2)3CHO - + 1.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)3CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -514.6206 - -delta_h +67.100 kcal/mol - -analytic -2.2868e+001 -5.6572e-003 -7.1000e+003 7.5357e+000 -1.1078e+002 -# -Range: 0-300 - -# Pentanoate, C4H9COO- - + 1.0000 C4H9COOH = C4H9COO- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8452 - -delta_h +134.380 kcal/mol - -analytic -7.1959e+001 -2.5255e-002 1.5595e+003 2.8045e+001 2.4355e+001 -# -Range: 0-300 - -# Pentanoic_acid, C4H9COOH - + 5.0000 HCO3- + 5.0000 H+ = C4H9COOH + 6.5000 O2 - -llnl_gamma 3.0 - log_k -467.5638 - -delta_h +133.690 kcal/mol - -analytic -4.1508E+03 -7.0450E-01 -6.2821E+02 1.5740E+03 -6.3823E-01 -# -Range: 0-300 - -# Phenol, C6H5OH - + 6.0000 HCO3- + 6.0000 H+ = C6H5OH + 7.0000 O2 + 3.0000 H2O - -llnl_gamma 3.0 - log_k -503.3718 - -delta_h +36.640 kcal/mol - -analytic -4.4638E+03 -7.4406E-01 -6.3959E+02 1.6908E+03 -7.2665E-01 -# -Range: 0-300 - -# Phenylalanine, C9H11NO2 - + 4.5000 C2H5NO2 = C9H11NO2 + 3.5000 NH3 + 3.2500 O2 + 0.5000 H2O - -llnl_gamma 3.0 - log_k -715.0646 - -delta_h +110.080 kcal/mol - -analytic 4.3141e+002 9.9794e-002 -1.0397e+005 -1.5181e+002 3.1041e+006 -# -Range: 0-300 - -# Pimelate, C7H10O4-2 - + 3.5000 CH3COOH = C7H10O4-2 + 2.0000 H+ + 1.0000 H2O + 1.0000 O2 - -llnl_gamma 4.0 - log_k -4.486 - -delta_h +234.040 kcal/mol - -analytic -1.8597e+002 -7.3478e-002 -1.8772e+004 7.3883e+001 -2.9286e+002 -# -Range: 0-300 - -# Pimelic_acid, C7H12O4 - + 3.5000 CH3COOH = C7H12O4 + 1.0000 H2O + 1.0000 O2 - -llnl_gamma 3.0 - log_k -575.0718 - -delta_h +253.720 kcal/mol - -analytic -8.7817e+001 -1.7044e-002 -1.9448e+004 3.2348e+001 -3.0344e+002 -# -Range: 0-300 - -# Propanal, CH3CH2CHO - + 1.0000 CH3COOH + 0.5000 C2H4 = CH3CH2CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -296.0849 - -delta_h +57.360 kcal/mol - -analytic -1.2713e+000 3.9198e-003 -1.1322e+004 -6.8971e-001 -1.7667e+002 -# -Range: 0-300 - -# Propane, C3H8 - + 1.5000 C2H6 + 0.2500 O2 = C3H8 + 0.5000 H2O - -llnl_gamma 3.0 - log_k -363.0881 - -delta_h +30.490 kcal/mol - -analytic -6.4646e+001 -1.3427e-002 9.8352e+003 2.3379e+001 -3.1351e+005 -# -Range: 0-300 - -#C7H8 from J.Thom - CH4 + C6H6 = C7H8 + H2 - -llnl_gamma 3.0 - log_k -7.82476 - -analytic -6.78979e1 -1.31838e-2 -1.34773e0 2.58679e1 9.83945e-1 -# -Range: 0-300 - -# Propanoate, C2H5COO- - + 1.0000 C2H5COOH = C2H5COO- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8892 - -delta_h +122.630 kcal/mol - -analytic -9.5201e+001 -3.2154e-002 2.0655e+003 3.7566e+001 3.2258e+001 -# -Range: 0-300 - -# C2H5COOH, C2H5COOH - + 3.0000 HCO3- + 3.0000 H+ = C2H5COOH + 3.5000 O2 - -llnl_gamma 3.0 - log_k -250.1276 - -delta_h +122.470 kcal/mol - -analytic -2.2143E+03 -3.6918E-01 -5.6115E+02 8.3892E+02 -1.6485E-01 -# -Range: 0-300 - -# Sebacate, C10H16O4-2 - + 5.0000 CH3COOH = C10H16O4-2 + 2.5000 O2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.5446 - -delta_h +246.230 kcal/mol - -analytic -2.7931e+002 -6.9587e-002 -4.8910e+004 1.0481e+002 -7.6312e+002 -# -Range: 0-300 - -# Sebacic_acid, C10H18O4 - + 5.0000 CH3COOH = C10H18O4 + 2.5000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -904.7629 - -delta_h +246.000 kcal/mol - -analytic -2.2715e+002 -2.7047e-002 -4.8330e+004 8.1858e+001 -7.5408e+002 -# -Range: 0-300 - -# Serine, C3H7NO3 - + 1.5000 C2H5NO2 + 0.5000 H2O = C3H7NO3 + 0.5000 NH3 + 0.2500 O2 - -llnl_gamma 3.0 - log_k -189.3549 - -delta_h +170.800 kcal/mol - -analytic -3.4133e+001 -7.9911e-005 -6.6066e+003 1.1810e+001 -1.0308e+002 -# -Range: 0-300 - -# Sr(Ala)+, Sr(C3H6NO2)+ - + 1.0000 Sr+2 + 1.0000 C3H7NO2 = Sr(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -9.6244 - -delta_h +247.624 kcal/mol - -analytic -1.5372e-001 6.3659e-003 -5.3387e+003 9.4940e-001 3.7366e+005 -# -Range: 0-300 - -# Sr(Ala)2, Sr(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Sr+2 = Sr(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -19.7391 - -delta_h +363.933 kcal/mol - -analytic 2.2701e+001 5.7649e-003 -1.5582e+004 -2.6780e+000 1.3116e+006 -# -Range: 0-300 - -# Sr(But)+, Sr(CH3(CH2)2CO2)+ - + 1.0000 Sr+2 + 1.0000 C3H7COOH = Sr(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.6876 - -delta_h +257.725 kcal/mol - -analytic 3.9063e+000 4.6099e-003 -3.2349e+003 -1.7801e+000 4.7152e+005 -# -Range: 0-300 - -# Sr(But)2, Sr(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Sr+2 = Sr(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.716 - -delta_h +383.903 kcal/mol - -analytic -7.5798e+000 1.7956e-003 -9.0604e+003 4.8509e+000 1.3997e+006 -# -Range: 0-300 - -# Sr(For)+, Sr(CHO2)+ - + 1.0000 Sr+2 + 1.0000 HCOOH = Sr(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3632 - -delta_h +233.167 kcal/mol - -analytic -7.7187e+000 -1.6025e-003 -1.4308e+002 2.3659e+000 4.1368e+004 -# -Range: 0-300 - -# Sr(For)2, Sr(CHO2)2 - + 2.0000 HCOOH + 1.0000 Sr+2 = Sr(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2857 - -delta_h +335.415 kcal/mol - -analytic 1.2568e+001 -4.6580e-003 -2.6237e+003 -4.2863e+000 2.6225e+005 -# -Range: 0-300 - -# Sr(Gly)+, Sr(C2H4NO2)+ - + 1.0000 Sr+2 + 1.0000 C2H5NO2 = Sr(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.8283 - -delta_h +239.307 kcal/mol - -analytic 2.8102e+000 7.4407e-003 -4.2138e+003 -8.6544e-001 2.1596e+005 -# -Range: 0-300 - -# Sr(Gly)2, Sr(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Sr+2 = Sr(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -18.1764 - -delta_h +347.420 kcal/mol - -analytic -2.8343e+001 -5.5578e-004 -9.2508e+003 1.3694e+001 6.6583e+005 -# -Range: 0-300 - -# Sr(Glyc)+, Sr(CH3OCO2)+ - + 1.0000 Sr+2 + 1.0000 C2H4O3 = Sr(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5237 - -delta_h +286.078 kcal/mol - -analytic -6.4133e+000 5.4199e-004 -1.3135e+003 2.2348e+000 2.3242e+005 -# -Range: 0-300 - -# Sr(Glyc)2, Sr(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Sr+2 = Sr(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3971 - -delta_h +441.109 kcal/mol - -analytic 1.3286e+001 -5.0599e-004 -5.9522e+003 -3.1148e+000 8.1395e+005 -# -Range: 0-300 - -# Sr(Lac)+, Sr(CH3CH2OCO2)+ - + 1.0000 Sr+2 + 1.0000 C3H6O3 = Sr(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.8829 - -delta_h +295.697 kcal/mol - -analytic -4.0445e+000 1.9255e-003 -1.8712e+003 1.2700e+000 3.3209e+005 -# -Range: 0-300 - -# Sr(Lac)2, Sr(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Sr+2 = Sr(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.0561 - -delta_h +459.421 kcal/mol - -analytic -1.4468e+001 -2.5097e-003 -6.2399e+003 7.4467e+000 1.0390e+006 -# -Range: 0-300 - -# Sr(Pent)+, Sr(CH3(CH2)3CO2)+ - Sr+2 + 1.0000 C4H9COOH = Sr(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0475 - -delta_h +263.755 kcal/mol - -analytic -1.6735e+001 4.7533e-003 -3.4901e+003 5.9457e+000 6.4784e+005 -# -Range: 0-300 - -# Sr(Pent)2, Sr(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Sr+2 = Sr(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.3845 - -delta_h +395.432 kcal/mol - -analytic -2.1107e+001 5.6147e-003 -1.2655e+004 1.1415e+001 2.0705e+006 -# -Range: 0-300 - -# Sr(Prop)+, Sr(CH3CH2CO2)+ - Sr+2 + 1.0000 C2H5COOH = Sr(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.6568 - -delta_h +252.548 kcal/mol - -analytic -6.6891e+000 2.5586e-003 -2.4244e+003 2.0550e+000 3.8526e+005 -# -Range: 0-300 - -# Sr(Prop)2, Sr(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Sr+2 = Sr(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.653 - -delta_h +374.036 kcal/mol - -analytic -1.7427e+001 2.9439e-004 -7.2086e+003 7.6682e+000 1.1487e+006 -# -Range: 0-300 - -# Suberate, C8H12O4-2 - + 4.0000 CH3COOH = C8H12O4-2 + 2.0000 H+ + 1.5000 O2 + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.508 - -delta_h +238.130 kcal/mol - -analytic -2.2072e+002 -7.2265e-002 -2.8694e+004 8.5459e+001 -4.4768e+002 -# -Range: 0-300 - -# Suberic_acid, C8H14O4 - + 4.0000 CH3COOH = C8H14O4 + 1.5000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -685.0983 - -delta_h +237.760 kcal/mol - -analytic 3.0275e+002 3.8350e-002 -5.4760e+004 -1.0730e+002 1.5882e+006 -# -Range: 0-300 - -# Succinate, C4H4O4-2 - + 2.0000 CH3COOH + 0.5000 O2 = C4H4O4-2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.2075 - -delta_h +217.350 kcal/mol - -analytic -1.2187e+002 -7.6672e-002 1.1465e+004 5.2865e+001 1.7894e+002 -# -Range: 0-300 - -# Succinic_acid, C4H6O4 - + 4.0000 HCO3- + 4.0000 H+ = C4H6O4 + 1.0000 H2O + 3.5000 O2 - -llnl_gamma 3.0 - log_k -249.5736 - -delta_h +218.000 kcal/mol - -analytic -2.2145E+03 -3.6471E-01 -5.6115E+02 8.3864E+02 -1.6486E-01 -# -Range: 0-300 - -# Threonine, C4H9NO3 - + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO3 + 1.0000 NH3 + 1.0000 O2 - -llnl_gamma 3.0 - log_k -298.0694 - -delta_h +179.100 kcal/mol - -analytic -1.0140e+002 6.4713e-004 -2.0508e+004 3.5679e+001 -3.1999e+002 -# -Range: 0-300 - -# Toluene, C6H5CH3 - + 7.0000 HCO3- + 7.0000 H+ = C6H5CH3 + 9.0000 O2 + 3.0000 H2O - -llnl_gamma 3.0 - log_k -643.4017 - -delta_h -3.28 kcal/mol - -analytic -5.7062E+03 -9.5845E-01 -6.8381E+02 2.1621E+03 -1.1553E+00 -# -Range: 0-300 - -# Tryptophan, C11H12N2O2 - + 5.5000 C2H5NO2 = C11H12N2O2 + 3.5000 NH3 + 3.2500 O2 + 2.5000 H2O - -llnl_gamma 3.0 - log_k -821.6547 - -delta_h +97.800 kcal/mol - -analytic 2.0110e+002 6.4379e-002 -9.2769e+004 -6.7930e+001 2.8656e+006 -# -Range: 0-300 - -# Tyrosine, C9H11NO3 - + 4.5000 C2H5NO2 = C9H11NO3 + 3.5000 NH3 + 2.7500 O2 + 0.5000 H2O - -llnl_gamma 3.0 - log_k -685.9078 - -delta_h +157.400 kcal/mol - -analytic 8.1097e+001 4.1846e-002 -7.3858e+004 -2.6230e+001 1.7718e+006 -# -Range: 0-300 - -# Undecanoate, C11H21O2- - + 5.5000 CH3COOH = C11H21O2- + 4.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.9258 - -delta_h +168.370 kcal/mol - -analytic -3.4192e+002 -1.8413e-002 -8.6143e+004 1.1839e+002 -1.3441e+003 -# -Range: 0-300 - -# Undecanoic_acid, C11H22O2 - + 5.5000 CH3COOH = C11H22O2 + 4.5000 O2 - -llnl_gamma 3.0 - log_k -1119.4911 - -delta_h +167.870 kcal/mol - -analytic -3.8607e+002 -2.5829e-002 -8.4510e+004 1.3690e+002 -1.3186e+003 -# -Range: 0-300 - -# Urea, (NH2)2CO - + 2.0000 NH3 + 1.0000 HCO3- + 1.0000 H+ = (NH2)2CO + 2.0000 H2O - -llnl_gamma 3.0 - log_k -NH3(aq) - -delta_h +48.720 kcal/mol - -analytic 1.0904e+002 3.5979e-002 -6.9287e+002 -4.4776e+001 -1.0844e+001 -# -Range: 0-300 - -# Valine, C5H11NO2 - + 2.5000 C2H5NO2 + 1.5000 H2O = C5H11NO2 + 2.2500 O2 + 1.5000 NH3 - -llnl_gamma 3.0 - log_k +8.7263 - -delta_h +147.300 kcal/mol - -analytic 3.7382e+001 2.7415e-002 -5.6188e+004 -1.2674e+001 1.1178e+006 -# -Range: 0-300 - -# Yb(But)+2, Yb(CH3(CH2)2CO2)+2 - + 1.0000 Yb+3 + 1.0000 C3H7COOH = Yb(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1382 - -delta_h +291.999 kcal/mol - -analytic -1.2860e+001 1.7057e-003 -2.0611e+003 4.3737e+000 5.6186e+005 -# -Range: 0-300 - -# Yb(But)2+, Yb(CH3(CH2)2CO2)2+ - + 2.0000 C3H7COOH + 1.0000 Yb+3 = Yb(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.046 - -delta_h +422.417 kcal/mol - -analytic -2.4830e+001 4.6045e-003 -5.0416e+003 8.6785e+000 1.2339e+006 -# -Range: 0-300 - -# Yb(For)+2, Yb(CHO2)+2 - + 1.0000 Yb+3 + 1.0000 HCOOH = Yb(CHO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.0533 - -delta_h +265.749 kcal/mol - -analytic -4.3955e+000 -1.0863e-003 -2.9561e+002 1.0868e+000 1.7552e+005 -# -Range: 0-300 - -# Yb(For)2+, Yb(CHO2)2+ - + 2.0000 HCOOH + 1.0000 Yb+3 = Yb(CHO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -2.8858 - -delta_h +370.998 kcal/mol - -analytic 1.6276e+000 -3.1580e-003 -1.1548e+002 -2.0889e+000 1.7727e+005 -# -Range: 0-300 - -# Yb(Pent)+2, Yb(CH3(CH2)3CO2)+2 - Yb+3 + 1.0000 C4H9COOH = Yb(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1675 - -delta_h +298.479 kcal/mol - -analytic -2.3047e+001 2.8250e-003 -2.9411e+003 8.5036e+000 7.8951e+005 -# -Range: 0-300 - -# Yb(Pent)2+, Yb(CH3(CH2)3CO2)2+ - + 2.0000 C4H9COOH + 1.0000 Yb+3 = Yb(CH3(CH2)3CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1142 - -delta_h +434.659 kcal/mol - -analytic -5.2700e+001 8.2187e-003 -7.2378e+003 1.9860e+001 1.8060e+006 -# -Range: 0-300 - -# Yb(Prop)+2, Yb(CH3CH2CO2)+2 - Yb+3 + 1.0000 C2H5COOH = Yb(CH3CH2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3266 - -delta_h +286.522 kcal/mol - -analytic -6.7242e+000 2.3108e-003 -2.1680e+003 2.0842e+000 5.1913e+005 -# -Range: 0-300 - -# Yb(Prop)2+, Yb(CH3CH2CO2)2+ - + 2.0000 C2H5COOH + 1.0000 Yb+3 = Yb(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3927 - -delta_h +412.078 kcal/mol - -analytic -3.8113e+001 1.3154e-003 -3.4162e+003 1.3121e+001 1.0092e+006 -# -Range: 0-300 - -# Zn(Ala)+, Zn(C3H6NO2)+ - + 1.0000 Zn+2 + 1.0000 C3H7NO2 = Zn(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.4147 - -delta_h +161.048 kcal/mol - -analytic 1.2672e+001 6.7980e-003 -5.1247e+003 -3.5266e+000 5.1686e+005 -# -Range: 0-300 - -# Zn(Ala)2, Zn(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Zn+2 = Zn(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -11.4994 - -delta_h +283.389 kcal/mol - -analytic 4.4585e+001 1.2039e-002 -1.3805e+004 -1.1865e+001 1.4233e+006 -# -Range: 0-300 - -# Zn(But)+, Zn(CH3(CH2)2CO2)+ - + 1.0000 Zn+2 + 1.0000 C3H7COOH = Zn(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3682 - -delta_h +166.539 kcal/mol - -analytic -1.6276e+001 9.6461e-004 -1.8810e+003 5.4462e+000 4.8622e+005 -# -Range: 0-300 - -# Zn(But)2, Zn(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Zn+2 = Zn(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.2956 - -delta_h +296.560 kcal/mol - -analytic -1.3591e+001 4.2586e-003 -7.2513e+003 5.4031e+000 1.4233e+006 -# -Range: 0-300 - -# Zn(For)+, Zn(CHO2)+ - + 1.0000 Zn+2 + 1.0000 HCOOH = Zn(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.9828 - -delta_h +140.698 kcal/mol - -analytic -1.1156e+001 -2.5823e-003 7.3093e+001 3.4639e+000 1.0064e+005 -# -Range: 0-300 - -# Zn(For)2, Zn(CHO2)2 - + 2.0000 HCOOH + 1.0000 Zn+2 = Zn(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.5857 - -delta_h +245.726 kcal/mol - -analytic -7.1074e-001 -3.3021e-003 -9.4938e+002 -1.0872e+000 2.6619e+005 -# -Range: 0-300 - -# Zn(Gly)+, Zn(C2H4NO2)+ - + 1.0000 Zn+2 + 1.0000 C2H5NO2 = Zn(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.398 - -delta_h +151.609 kcal/mol - -analytic 1.4690e+000 6.2605e-003 -3.1652e+003 -1.7705e-001 2.9610e+005 -# -Range: 0-300 - -# Zn(Gly)2, Zn(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Zn+2 = Zn(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.7468 - -delta_h +267.408 kcal/mol - -analytic -6.7271e+000 5.7103e-003 -7.3518e+003 4.5306e+000 7.7709e+005 -# -Range: 0-300 - -# Zn(Glyc)+, Zn(CH3OCO2)+ - + 1.0000 Zn+2 + 1.0000 C2H4O3 = Zn(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.4536 - -delta_h +194.550 kcal/mol - -analytic -1.1705e+001 -8.4917e-004 -8.2775e+002 4.0500e+000 2.9059e+005 -# -Range: 0-300 - -# Zn(Glyc)2, Zn(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Zn+2 = Zn(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.4371 - -delta_h +353.139 kcal/mol - -analytic 6.2982e-001 9.5823e-004 -3.9294e+003 -1.4746e-001 8.1885e+005 -# -Range: 0-300 - -# Zn(Lac)+, Zn(CH3CH2OCO2)+ - + 1.0000 Zn+2 + 1.0000 C3H6O3 = Zn(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.6632 - -delta_h +200.064 kcal/mol - -analytic -1.2294e+001 1.2442e-003 -1.5665e+003 4.7943e+000 3.2586e+005 -# -Range: 0-300 - -# Zn(Lac)2, Zn(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Zn+2 = Zn(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.9758 - -delta_h +364.728 kcal/mol - -analytic 3.8951e+000 2.6835e-003 -7.1188e+003 1.0404e+000 1.1253e+006 -# -Range: 0-300 - -# Zn(Pent)+, Zn(CH3(CH2)3CO2)+ - Zn+2 + 1.0000 C4H9COOH = Zn(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.4869 - -delta_h +172.896 kcal/mol - -analytic -1.1325e+001 4.3921e-003 -3.5920e+003 4.0708e+000 7.5781e+005 -# -Range: 0-300 - -# Zn(Pent)2, Zn(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Zn+2 = Zn(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.5243 - -delta_h +308.690 kcal/mol - -analytic -1.2210e+001 1.0120e-002 -1.1570e+004 6.6228e+000 2.1453e+006 -# -Range: 0-300 - -# Zn(Prop)+, Zn(CH3CH2CO2)+ - Zn+2 + 1.0000 C2H5COOH = Zn(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.6467 - -delta_h +160.939 kcal/mol - -analytic -1.2581e+001 1.0699e-003 -1.9249e+003 4.0899e+000 4.4167e+005 -# -Range: 0-300 - -# Zn(Prop)2, Zn(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Zn+2 = Zn(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.8029 - -delta_h +285.915 kcal/mol - -analytic 5.0990e+000 6.7118e-003 -7.1926e+003 -2.0259e+000 1.2684e+006 -# -Range: 0-300 - -# a-Aminobutyric_acid, C4H9NO2 - + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO2 + 1.5000 O2 + 1.0000 NH3 - -llnl_gamma 3.0 - log_k +8.5576 - -delta_h +138.180 kcal/mol - -analytic -1.4296e+002 -5.6984e-004 -2.6712e+004 5.0706e+001 -4.1677e+002 -# -Range: 0-300 - -# m-Toluate, C8H7O2- - + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 - -llnl_gamma 4.0 - log_k -1.9205 - -delta_h +95.350 kcal/mol - -analytic -2.1064e+002 -3.7768e-002 -1.3591e+004 7.7265e+001 -2.1201e+002 -# -Range: 0-300 - -# m-Toluic_acid, C8H8O2 - + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 - -llnl_gamma 3.0 - log_k +2.3383 - -delta_h +95.450 kcal/mol - -analytic -3.8131e+000 4.7688e-003 -2.3805e+004 1.3041e+000 6.1998e+005 -# -Range: 0-300 - -# n-Butane, C4H10 - + 2.0000 C2H6 + 0.5000 O2 = C4H10 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -471.7285 - -delta_h +36.230 kcal/mol - -analytic -4.4434e+001 -1.4522e-002 1.4959e+004 1.6121e+001 -3.5819e+005 -# -Range: 0-300 - -# n-Butylbenzene, C6H5C4H9 -# + 6.0000 H2O + 5.0000 C6H6 = C6H5C4H9 + 3.0000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -2907.6453 -# -delta_h +14.430 kcal/mol -# -analytic 6.8560e+002 1.2459e-001 -1.0249e+005 -2.5284e+002 2.3594e+006 -# -Range: 0-300 - -# n-Heptane, C7H16 - + 3.5000 C2H6 + 1.2500 O2 = C7H16 + 2.5000 H2O - -llnl_gamma 3.0 - log_k -797.97 - -delta_h +52.950 kcal/mol - -analytic 1.3006e+002 -5.8965e-003 2.2874e+004 -4.5370e+001 3.5689e+002 -# -Range: 0-300 - -# n-Heptylbenzene, C6H5C7H15 -# + 10.5000 H2O + 6.5000 C6H6 = C6H5C7H15 + 5.2500 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -3886.5811 -# -delta_h +31.090 kcal/mol -# -analytic -5.4784e+001 4.5194e-002 -1.1072e+005 8.0680e+000 -1.7277e+003 -# -Range: 0-300 - -# n-Hexane, C6H14 - + 3.0000 C2H6 + 1.0000 O2 = C6H14 + 2.0000 H2O - -llnl_gamma 3.0 - log_k -689.2922 - -delta_h +47.400 kcal/mol - -analytic -8.0362e+001 -2.8468e-002 2.9412e+004 2.9224e+001 -7.0316e+005 -# -Range: 0-300 - -# n-Hexylbenzene, C6H5C6H13 - + 3.0000 H2O + 2.0000 C6H6 = C6H5C6H13 + 1.5000 O2 - -llnl_gamma 3.0 - log_k -1186.7026 - -delta_h +25.590 kcal/mol - -analytic 3.5759e+002 6.3935e-002 -5.2899e+004 -1.3148e+002 1.2819e+006 -# -Range: 0-300 - -# n-Octane, C8H18 - + 4.0000 C2H6 + 1.5000 O2 = C8H18 + 3.0000 H2O - -llnl_gamma 3.0 - log_k -906.6918 - -delta_h +59.410 kcal/mol - -analytic -1.4173e+002 -4.6447e-002 4.5236e+004 5.1540e+001 -1.1006e+006 -# -Range: 0-300 - -# n-Octylbenzene, C6H5C8H17 -# + 12.0000 H2O + 7.0000 C6H6 = C6H5C8H17 + 6.0000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -4212.6143 -# -delta_h +36.760 kcal/mol -# -analytic 1.2934e+003 2.4001e-001 -2.0402e+005 -4.7773e+002 4.5749e+006 -# -Range: 0-300 - -# n-Pentane, C5H12 - + 2.5000 C2H6 + 0.7500 O2 = C5H12 + 1.5000 H2O - -llnl_gamma 3.0 - log_k -580.4385 - -delta_h +41.560 kcal/mol - -analytic 8.4526e+000 -1.1432e-002 1.8295e+004 -2.8367e+000 -3.1818e+005 -# -Range: 0-300 - -# n-Pentylbenzene, C6H5C5H11 -# + 7.5000 H2O + 5.5000 C6H6 = C6H5C5H11 + 3.7500 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -3233.7886 -# -delta_h +19.750 kcal/mol -# -analytic 2.9887e+002 7.2990e-002 -9.9228e+004 -1.1348e+002 1.3767e+006 -# -Range: 0-300 - -# n-Propylbenzene, C6H5C3H7 - + 1.5000 H2O + 1.5000 C6H6 = C6H5C3H7 + 0.7500 O2 - -llnl_gamma 3.0 - log_k -860.618 - -delta_h +8.630 kcal/mol - -analytic -4.3768e+000 6.3937e-003 -1.5469e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -# o-Toluate, C8H7O2- - + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 - -llnl_gamma 4.0 - log_k -3.9069 - -delta_h +94.070 kcal/mol - -analytic -2.2819e+002 -3.9422e-002 -1.3238e+004 8.3275e+001 -2.0650e+002 -# -Range: 0-300 - -# o-Toluic_acid, C8H8O2 - + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 - -llnl_gamma 3.0 - log_k -642.3493 - -delta_h +92.640 kcal/mol - -analytic 8.2106e+001 1.6240e-002 -2.9218e+004 -2.9637e+001 8.9007e+005 -# -Range: 0-300 - -# p-Toluate, C8H7O2- - + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 - -llnl_gamma 4.0 - log_k -1.6786 - -delta_h +96.160 kcal/mol - -analytic -1.9101e+002 -3.8193e-002 -1.4330e+004 7.0482e+001 -2.2355e+002 -# -Range: 0-300 - -# p-Toluic_acid, C8H8O2 - + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 - -llnl_gamma 3.0 - log_k +2.6901 - -delta_h +96.190 kcal/mol - -analytic 1.5812e+002 2.5784e-002 -3.1991e+004 -5.7207e+001 1.0103e+006 -# -Range: 0-300 - -# U(But)+2, U(CH3(CH2)2CO2)+2 - 1.0000 U+3 + 1.0000 C3H7COOH = U(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1498 - -delta_h 248.272 kcal/mol - -analytic 4.8984E+01 2.2598E-02 -5.4323E+02 -2.2538E+01 1.6299E+00 -# -Range: 0-300 - -# U(But)2+, U(CH3(CH2)2CO2)2+ - 1.0000 U+3 + 2.0000 C3H7COOH = U(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 4.5 - log_k -4.9572 - -delta_h 377.871 kcal/mol - -analytic 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 -# -Range: 0-300 - -# U(For)+2, U(CHO2)+2 - 1.0000 U+3 + 1.0000 HCOOH = U(CHO2)+2 + 1.0000 H+ - -llnl_gamma 4.5 - log_k -1.0650 - -delta_h 221.372 kj/mol - -analytic 3.4236E+01 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 -# -Range: 0-300 - -# U(For)2+, U(CHO2)2+ - 1.0000 U+3 + 2.0000 HCOOH = U(CHO2)2+ + 2.0000 H+ - -llnl_gamma 4.0 - log_k -2.2378 - -delta_h 325.914 kj/mol - -analytic 3.4236E+01 3.5094E-03 -5.4368E+02 -1.4325E+01 1.6273E+00 -# -Range: 0-300 - -# U(Pent)+2, U(CH3(CH2)3CO2)+2 - 1.0000 U+3 + 1.0000 C4H9COOH = U(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1791 - -delta_h 254.046 kj/mol - -analytic 6.0007E+01 3.2104E-02 -5.4273E+02 -2.8145E+01 1.6343E+00 -# -Range: 0-300 - -# U(Prop)+2, U(CH3CH2CO2)+2 - 1.0000 U+3 + 1.0000 C2H5COOH = U(CH3CH2CO2)+2 + 1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2084 - -delta_h 242.291 kj/mol - -analytic 4.5186E+01 2.0784E-02 -5.4323E+02 -2.0809E+01 1.6310E+00 -# -Range: 0-300 - -# U(Prop)2+, U(CH3CH2CO2)2+ - 1.0000 U+3 + 2.0000 C2H5COOH = U(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 4.0 - log_k -5.3149 - -delta_h 366.155 kj/mol - -analytic 6.7383E+01 3.8662E-02 -5.4239E+02 -3.3175E+01 1.6373E+00 -# -Range: 0-300 - -3.0000 H+ + 1.0000 HCO3- + 1.0000 SO4-2 = CH3SH + 3.5 O2 # Methanethiol - -llnl_gamma 3.0 - log_k -242.047 # from supcrt92 -# Enthalpy of formation: -11.650 kcal/mol # from supcrt92 - -delta_H 360498 cal/mol # from supcrt92 - -analytic -2.03598E+03 -2.78169E-01 -6.13323E+02 7.59329E+02 1.13938E+00 -# -Range: 0-350 - -4.0000 H+ + 2.0000 HCO3- + 1.0000 SO4-2 = C2H5SH + 5.0 O2 # Ethanethiol - -llnl_gamma 3.0 - log_k -349.764 # from supcrt92 -# Enthalpy of formation: -17.820 kcal/mol # from supcrt92 - -delta_H 514876 cal/mol # from supcrt92 - -analytic -2.96331E+03 -4.22107E-01 -1.00319E+02 1.10720E+03 2.90155E-01 -# -Range: 0-350 - -5.0000 H+ + 3.0000 HCO3- + 1.0000 SO4-2 = C3H7SH + 6.5 O2 # Propanethiol - -llnl_gamma 3.0 - log_k -458.757 # from supcrt92 -# Enthalpy of formation: -23.320 kcal/mol # from supcrt92 - -delta_H 669924 cal/mol # from supcrt92 - -analytic -3.88470E+03 -5.63950E-01 -1.31641E+02 1.45265E+03 6.67442E-02 -# -Range: 0-350 - -6.0000 H+ + 4.0000 HCO3- + 1.0000 SO4-2 = C4H9SH + 8.0 O2 # Butanethiol - -llnl_gamma 3.0 - log_k -567.530 # from supcrt92 -# Enthalpy of formation: -28.630 kcal/mol # from supcrt92 - -delta_H 825162 cal/mol # from supcrt92 - -analytic -4.80261E+03 -7.05108E-01 -1.62840E+02 1.79669E+03 -1.59893E-01 -# -Range: 0-350 - -7.0000 H+ + 5.0000 HCO3- + 1.0000 SO4-2 = C5H11SH + 9.5 O2 # Pentanethiol - -llnl_gamma 3.0 - log_k -676.604 # from supcrt92 -# Enthalpy of formation: -34.530 kcal/mol # from supcrt92 - -delta_H 979810 cal/mol # from supcrt92 - -analytic -5.71970E+03 -8.46049E-01 -1.94013E+02 2.14026E+03 -3.61870E-01 -# -Range: 0-350 - -8.0000 H+ + 6.0000 HCO3- + 1.0000 SO4-2 = C6H13SH + 11.0 O2 # Hexanethiol - -llnl_gamma 3.0 - log_k -785.084 # from supcrt92 -# Enthalpy of formation: -40.200 kcal/mol # from supcrt92 - -delta_H 1134688 cal/mol # from supcrt92 - -analytic -6.63401E+03 -9.86521E-01 -2.25089E+02 2.48288E+03 -5.76590E-01 -# -Range: 0-350 - -9.0000 H+ + 7.0000 HCO3- + 1.0000 SO4-2 = C7H15SH + 12.5 O2 # Heptanethiol - -llnl_gamma 3.0 - log_k -893.762 # from supcrt92 -# Enthalpy of formation: -45.870 kcal/mol # from supcrt92 - -delta_H 1289566 cal/mol # from supcrt92 - -analytic -7.55009E+03 -1.12735E+00 -2.56223E+02 2.82618E+03 -8.06879E-01 -# -Range: 0-350 - -10.0000 H+ + 8.0000 HCO3- + 1.0000 SO4-2 = C8H17SH + 14.0 O2 # Octanethiol - -llnl_gamma 3.0 - log_k -1002.439 # from supcrt92 -# Enthalpy of formation: -51.540 kcal/mol # from supcrt92 - -delta_H 1444444 cal/mol # from supcrt92 - -analytic -8.46618E+03 -1.26818E+00 -2.87362E+02 3.16949E+03 -1.03755E+00 -# -Range: 0-350 - -11.0000 H+ + 9.0000 HCO3- + 1.0000 SO4-2 = C9H19SH + 15.5 O2 # Nonanethiol - -llnl_gamma 3.0 - log_k -1111.117 # from supcrt92 -# Enthalpy of formation: -57.210 kcal/mol # from supcrt92 - -delta_H 1599322 cal/mol # from supcrt92 - -analytic -9.38233E+03 -1.40904E+00 -3.18508E+02 3.51283E+03 -1.24321E+00 -# -Range: 0-350 - -12.0000 H+ + 10.0000 HCO3- + 1.0000 SO4-2 = C10H21SH + 17.0 O2 # Decanethiol - -llnl_gamma 3.0 - log_k -1219.795 # from supcrt92 -# Enthalpy of formation: -62.880 kcal/mol # from supcrt92 - -delta_H 1754200 cal/mol # from supcrt92 - -analytic -1.02985E+04 -1.54990E+00 -3.49643E+02 3.85617E+03 -1.48034E+00 -# -Range: 0-350 - -PHASES - -Toluene(l) # from J.Thom - C7H8 = C7H8 - log_k -2.2639168374931 - -analytic 1.9804E+01 2.0653E-02 1.5436E+00 -1.1409E+01 2.8885E-03 - -Toluene(g) # from J.Thom - C7H8 = C7H8 - log_k -.67116 - -analytic 7.43133e1 3.42616e-2 2.40651e0 -3.44352e1 -4.36135e0 - -CH4(g) # from J.Thom - CH4 = CH4 - log_k -2.8502 - -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) - -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 - -#################################### - -#End of data entered Feb. 4, 2011 - -################################# - -# 1122 minerals - -(UO2)2As2O7 - (UO2)2As2O7 +2.0000 H+ +1.0000 H2O = + 2.0000 H2AsO4- + 2.0000 UO2++ - log_k 7.7066 - -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 -# Enthalpy of formation: -3426 kJ/mol - -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002 -# -Range: 0-300 - -(UO2)2Cl3 - (UO2)2Cl3 = + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl- - log_k 12.7339 - -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 -# Enthalpy of formation: -2404.5 kJ/mol - -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002 -# -Range: 0-300 - -(UO2)2P2O7 - (UO2)2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -14.6827 - -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 -# Enthalpy of formation: -4232.6 kJ/mol - -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002 -# -Range: 0-300 - -(UO2)3(AsO4)2 - (UO2)3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 UO2++ - log_k 9.3177 - -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 -# Enthalpy of formation: -4689.4 kJ/mol - -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002 -# -Range: 0-300 - -(UO2)3(PO4)2 - (UO2)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ - log_k -14.0241 - -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 -# Enthalpy of formation: -5491.3 kJ/mol - -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002 -# -Range: 0-300 - -(UO2)3(PO4)2:4H2O - (UO2)3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O - log_k -27.0349 - -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O -# Enthalpy of formation: -6739.1 kJ/mol - -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001 -# -Range: 0-200 - -(VO)3(PO4)2 - (VO)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 VO++ - log_k 48.7864 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Acanthite - Ag2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Ag+ - log_k -36.0346 - -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite -# Enthalpy of formation: -7.55 kcal/mol - -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002 -# -Range: 0-300 - -Afwillite - Ca3Si2O4(OH)6 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O - log_k 60.0452 - -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite -# Enthalpy of formation: -1143.31 kcal/mol - -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005 -# -Range: 0-300 - -Ag - Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ - log_k 7.9937 - -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag -# Enthalpy of formation: 0 kcal/mol - -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001 -# -Range: 0-300 - -Ag3PO4 - Ag3PO4 +1.0000 H+ = + 1.0000 HPO4-- + 3.0000 Ag+ - log_k -5.2282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 -# Enthalpy of formation: 0 kcal/mol - -Ahlfeldite - NiSeO3:2H2O = + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -4.4894 - -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite -# Enthalpy of formation: -265.07 kcal/mol - -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001 -# -Range: 0-200 - -Akermanite - Ca2MgSi2O7 +6.0000 H+ = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O - log_k 45.3190 - -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite -# Enthalpy of formation: -926.497 kcal/mol - -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005 -# -Range: 0-300 - -Al - Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O - log_k 149.9292 - -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al -# Enthalpy of formation: 0 kJ/mol - -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005 -# -Range: 0-300 - -Al2(SO4)3 - Al2(SO4)3 = + 2.0000 Al+++ + 3.0000 SO4-- - log_k 19.0535 - -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 -# Enthalpy of formation: -3441.04 kJ/mol - -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002 -# -Range: 0-300 - -Al2(SO4)3:6H2O - Al2(SO4)3:6H2O = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O - log_k 1.6849 - -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O -# Enthalpy of formation: -5312.06 kJ/mol - -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002 -# -Range: 0-300 - -AlF3 - AlF3 = + 1.0000 Al+++ + 3.0000 F- - log_k -17.2089 - -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 -# Enthalpy of formation: -1510.4 kJ/mol - -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002 -# -Range: 0-300 - -Alabandite - MnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Mn++ - log_k -0.3944 - -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite -# Enthalpy of formation: -51 kcal/mol - -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001 -# -Range: 0-300 - -Alamosite - PbSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2 - log_k 5.6733 - -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite -# Enthalpy of formation: -1146.1 kJ/mol - -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002 -# -Range: 0-200 - -Albite - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite -# Enthalpy of formation: -939.68 kcal/mol - -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006 -# -Range: 0-300 - -Albite_high - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 4.0832 - -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high -# Enthalpy of formation: -937.05 kcal/mol - -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006 -# -Range: 0-300 - -Albite_low - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low -# Enthalpy of formation: -939.68 kcal/mol - -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006 -# -Range: 0-300 - -Alstonite - BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- - log_k 2.5843 - -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite -# Enthalpy of formation: 0 kcal/mol - -Alum-K - KAl(SO4)2:12H2O = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O - log_k -4.8818 - -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K -# Enthalpy of formation: -1447 kcal/mol - -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002 -# -Range: 0-300 - -Alunite - KAl3(OH)6(SO4)2 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k -0.3479 - -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite -# Enthalpy of formation: -1235.6 kcal/mol - -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002 -# -Range: 0-300 - -Am - Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O - log_k 169.3900 - -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am -# Enthalpy of formation: 0 kJ/mol - -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -Am(OH)3 - Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O - log_k 15.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Am(OH)3(am) - Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O - log_k 17.0217 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Am2(CO3)3 - Am2(CO3)3 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- - log_k -2.3699 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Am2C3 - Am2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- - log_k 503.9594 - -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 -# Enthalpy of formation: -151 kJ/mol - -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003 -# -Range: 0-200 - -Am2O3 - Am2O3 +6.0000 H+ = + 2.0000 Am+++ + 3.0000 H2O - log_k 51.7905 - -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 -# Enthalpy of formation: -1690.4 kJ/mol - -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002 -# -Range: 0-300 - -AmBr3 - AmBr3 = + 1.0000 Am+++ + 3.0000 Br- - log_k 21.7826 - -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 -# Enthalpy of formation: -810 kJ/mol - -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -AmCl3 - AmCl3 = + 1.0000 Am+++ + 3.0000 Cl- - log_k 14.3513 - -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 -# Enthalpy of formation: -977.8 kJ/mol - -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001 -# -Range: 0-200 - -AmF3 - AmF3 = + 1.0000 Am+++ + 3.0000 F- - log_k -13.1190 - -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 -# Enthalpy of formation: -1588 kJ/mol - -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000 -# -Range: 0-200 - -AmF4 - AmF4 = + 1.0000 Am++++ + 4.0000 F- - log_k -25.1354 - -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 -# Enthalpy of formation: -1710 kJ/mol - -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000 -# -Range: 0-200 - -AmH2 - AmH2 +2.0000 H+ +1.0000 O2 = + 1.0000 Am++ + 2.0000 H2O - log_k 128.4208 - -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 -# Enthalpy of formation: -175.8 kJ/mol - -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002 -# -Range: 0-300 - -AmI3 - AmI3 = + 1.0000 Am+++ + 3.0000 I- - log_k 24.7301 - -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 -# Enthalpy of formation: -612 kJ/mol - -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002 -# -Range: 0-200 - -AmO2 - AmO2 +4.0000 H+ = + 1.0000 Am++++ + 2.0000 H2O - log_k -9.4203 - -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 -# Enthalpy of formation: -932.2 kJ/mol - -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001 -# -Range: 0-300 - -AmOBr - AmOBr +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O - log_k 13.7637 - -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr -# Enthalpy of formation: -893 kJ/mol - -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002 -# -Range: 0-200 - -AmOCl - AmOCl +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O - log_k 11.3229 - -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl -# Enthalpy of formation: -949.8 kJ/mol - -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002 -# -Range: 0-300 - -AmOHCO3 - AmOHCO3 +2.0000 H+ = + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3- - log_k 3.1519 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 -# Enthalpy of formation: 0 kcal/mol - -AmPO4(am) - AmPO4 +1.0000 H+ = + 1.0000 Am+++ + 1.0000 HPO4-- - log_k -12.4682 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) -# Enthalpy of formation: 0 kcal/mol - -Amesite-14A - Mg4Al4Si2O10(OH)8 +20.0000 H+ = + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O - log_k 75.4571 - -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A -# Enthalpy of formation: -2145.67 kcal/mol - -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002 -# -Range: 0-300 - -Analcime - Na.96Al.96Si2.04O6:H2O +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O - log_k 6.1396 - -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime -# Enthalpy of formation: -3296.86 kJ/mol - -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005 -# -Range: 0-300 - -Analcime-dehy - Na.96Al.96Si2.04O6 +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2 - log_k 12.5023 - -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy -# Enthalpy of formation: -2970.23 kJ/mol - -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005 -# -Range: 0-300 - -Anatase - TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 - log_k -8.5586 - -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase -# Enthalpy of formation: -939.942 kJ/mol - -Andalusite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 15.9445 - -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite -# Enthalpy of formation: -615.866 kcal/mol - -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002 -# -Range: 0-300 - -Andradite - Ca3Fe2(SiO4)3 +12.0000 H+ = + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 33.3352 - -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite -# Enthalpy of formation: -1380.35 kcal/mol - -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005 -# -Range: 0-300 - -Anglesite - PbSO4 = + 1.0000 Pb++ + 1.0000 SO4-- - log_k -7.8527 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite -# Enthalpy of formation: -219.87 kcal/mol - -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 -# -Range: 0-300 - -Anhydrite - CaSO4 = + 1.0000 Ca++ + 1.0000 SO4-- - log_k -4.3064 - -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite -# Enthalpy of formation: -342.76 kcal/mol - -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001 -# -Range: 0-300 - -Annite - KFe3AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O - log_k 29.4693 - -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite -# Enthalpy of formation: -1232.19 kcal/mol - -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005 -# -Range: 0-300 - -Anorthite - CaAl2(SiO4)2 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O - log_k 26.5780 - -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite -# Enthalpy of formation: -1007.55 kcal/mol - -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005 -# -Range: 0-300 - -Antarcticite - CaCl2:6H2O = + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O - log_k 4.0933 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite -# Enthalpy of formation: 0 kcal/mol - -Anthophyllite - Mg7Si8O22(OH)2 +14.0000 H+ = + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 - log_k 66.7965 - -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite -# Enthalpy of formation: -2888.75 kcal/mol - -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006 -# -Range: 0-300 - -Antigorite -# Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O - Mg48Si34O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O - log_k 477.1943 - -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite -# Enthalpy of formation: -17070.9 kcal/mol - -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006 -# -Range: 0-300 - -Antlerite - Cu3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O - log_k 8.7302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite -# Enthalpy of formation: 0 kcal/mol - -Aphthitalite - NaK3(SO4)2 = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+ - log_k -3.8878 - -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite -# Enthalpy of formation: 0 kcal/mol - -Aragonite - CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- - log_k 1.9931 - -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite -# Enthalpy of formation: -288.531 kcal/mol - -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001 -# -Range: 0-300 - -Arcanite - K2SO4 = + 1.0000 SO4-- + 2.0000 K+ - log_k -1.8008 - -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite -# Enthalpy of formation: -1437.78 kJ/mol - -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001 -# -Range: 0-300 - -Arsenolite - As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- - log_k -19.8365 - -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite -# Enthalpy of formation: -656.619 kJ/mol - -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002 -# -Range: 0-200 - -Arsenopyrite - FeAsS +1.5000 H2O +0.5000 H+ = + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS- - log_k -14.4453 - -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite -# Enthalpy of formation: -42.079 kJ/mol - -Artinite - Mg2CO3(OH)2:3H2O +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O - log_k 19.6560 - -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite -# Enthalpy of formation: -698.043 kcal/mol - -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002 -# -Range: 0-300 - -As - As +1.5000 H2O +0.7500 O2 = + 1.0000 H+ + 1.0000 H2AsO3- - log_k 42.7079 - -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As -# Enthalpy of formation: 0 kJ/mol - -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002 -# -Range: 0-300 - -As2O5 - As2O5 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO4- - log_k 2.1601 - -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 -# Enthalpy of formation: -924.87 kJ/mol - -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001 -# -Range: 0-300 - -As4O6(cubi) - As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- - log_k -39.7636 - -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) -# Enthalpy of formation: -1313.94 kJ/mol - -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001 -# -Range: 0-300 - -As4O6(mono) - As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- - log_k -40.0375 - -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) -# Enthalpy of formation: -1309.6 kJ/mol - -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002 -# -Range: 0-200 - -Atacamite - Cu4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O - log_k 14.2836 - -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite -# Enthalpy of formation: -1654.43 kJ/mol - -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002 -# -Range: 0-200 - -Au - Au +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Au+ - log_k -7.0864 - -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au -# Enthalpy of formation: 0 kcal/mol - -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001 -# -Range: 0-300 - -Autunite-H - H2(UO2)2(PO4)2 = + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -25.3372 - -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H -# Enthalpy of formation: -4590.3 kJ/mol - -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001 -# -Range: 0-200 - -Azurite - Cu3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++ - log_k 9.1607 - -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite -# Enthalpy of formation: -390.1 kcal/mol - -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002 -# -Range: 0-300 - -B - B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 - log_k 109.5654 - -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B -# Enthalpy of formation: 0 kJ/mol - -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002 -# -Range: 0-300 - -B2O3 - B2O3 +3.0000 H2O = + 2.0000 B(OH)3 - log_k 5.5464 - -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 -# Enthalpy of formation: -1273.5 kJ/mol - -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001 -# -Range: 0-300 - -Ba - Ba +2.0000 H+ +0.5000 O2 = + 1.0000 Ba++ + 1.0000 H2O - log_k 141.2465 - -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba -# Enthalpy of formation: 0 kJ/mol - -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002 -# -Range: 0-300 - -Ba(OH)2:8H2O - Ba(OH)2:8H2O +2.0000 H+ = + 1.0000 Ba++ + 10.0000 H2O - log_k 24.4911 - -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O -# Enthalpy of formation: -3340.59 kJ/mol - -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002 -# -Range: 0-200 - -Ba2Si3O8 - Ba2Si3O8 +4.0000 H+ = + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2 - log_k 23.3284 - -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 -# Enthalpy of formation: -4184.73 kJ/mol - -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006 -# -Range: 0-300 - -Ba2SiO4 - Ba2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O - log_k 44.5930 - -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 -# Enthalpy of formation: -2287.46 kJ/mol - -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005 -# -Range: 0-300 - -Ba2U2O7 - Ba2U2O7 +6.0000 H+ = + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O - log_k 36.4635 - -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 -# Enthalpy of formation: -3740 kJ/mol - -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002 -# -Range: 0-200 - -Ba3UO6 - Ba3UO6 +8.0000 H+ = + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O - log_k 94.3709 - -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 -# Enthalpy of formation: -3210.4 kJ/mol - -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002 -# -Range: 0-200 - -BaBr2 - BaBr2 = + 1.0000 Ba++ + 2.0000 Br- - log_k 5.6226 - -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 -# Enthalpy of formation: -757.262 kJ/mol - -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001 -# -Range: 0-300 - -BaBr2:2H2O - BaBr2:2H2O = + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O - log_k 2.2523 - -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O -# Enthalpy of formation: -1366.1 kJ/mol - -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001 -# -Range: 0-200 - -BaCl2 - BaCl2 = + 1.0000 Ba++ + 2.0000 Cl- - log_k 2.2707 - -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 -# Enthalpy of formation: -858.647 kJ/mol - -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001 -# -Range: 0-300 - -BaCl2:2H2O - BaCl2:2H2O = + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O - log_k 0.2459 - -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O -# Enthalpy of formation: -1460.04 kJ/mol - -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001 -# -Range: 0-300 - -BaCl2:H2O - BaCl2:H2O = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl- - log_k 0.8606 - -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O -# Enthalpy of formation: -1160.54 kJ/mol - -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001 -# -Range: 0-300 - -BaCrO4 - BaCrO4 = + 1.0000 Ba++ + 1.0000 CrO4-- - log_k -9.9322 - -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 -# Enthalpy of formation: -345.293 kcal/mol - -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001 -# -Range: 0-200 - -BaHPO4 - BaHPO4 = + 1.0000 Ba++ + 1.0000 HPO4-- - log_k -7.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 -# Enthalpy of formation: 0 kcal/mol - -BaI2 - BaI2 = + 1.0000 Ba++ + 2.0000 I- - log_k 11.0759 - -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 -# Enthalpy of formation: -605.408 kJ/mol - -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001 -# -Range: 0-300 - -BaMnO4 - BaMnO4 = + 1.0000 Ba++ + 1.0000 MnO4-- - log_k -10.0900 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 -# Enthalpy of formation: 0 kcal/mol - -BaO - BaO +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O - log_k 47.8036 - -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO -# Enthalpy of formation: -553.298 kJ/mol - -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004 -# -Range: 0-300 - -BaS - BaS +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HS- - log_k 16.2606 - -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS -# Enthalpy of formation: -460.852 kJ/mol - -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002 -# -Range: 0-300 - -BaSeO3 - BaSeO3 = + 1.0000 Ba++ + 1.0000 SeO3-- - log_k -6.5615 - -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 -# Enthalpy of formation: -1041.27 kJ/mol - -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001 -# -Range: 0-200 - -BaSeO4 - BaSeO4 = + 1.0000 Ba++ + 1.0000 SeO4-- - log_k -7.4468 - -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 -# Enthalpy of formation: -1145.77 kJ/mol - -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001 -# -Range: 0-200 - -BaSiF6 - BaSiF6 +2.0000 H2O = + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F- - log_k -32.1771 - -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 -# Enthalpy of formation: -2951.01 kJ/mol - -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006 -# -Range: 0-200 - -BaU2O7 - BaU2O7 +6.0000 H+ = + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O - log_k 21.9576 - -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 -# Enthalpy of formation: -3237.2 kJ/mol - -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002 -# -Range: 0-200 - -BaUO4 - BaUO4 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O - log_k 18.2007 - -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 -# Enthalpy of formation: -1993.8 kJ/mol - -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002 -# -Range: 0-300 - -BaZrO3 - BaZrO3 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++ - log_k -94.4716 - -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 -# Enthalpy of formation: -578.27 kcal/mol - -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002 -# -Range: 0-200 - -Baddeleyite - ZrO2 +2.0000 H+ = + 1.0000 Zr(OH)2++ - log_k -7.9405 - -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite -# Enthalpy of formation: -1100.56 kJ/mol - -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001 -# -Range: 0-300 - -Barite - BaSO4 = + 1.0000 Ba++ + 1.0000 SO4-- - log_k -9.9711 - -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite -# Enthalpy of formation: -352.1 kcal/mol - -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 -# -Range: 0-300 - -Barytocalcite - BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- - log_k 2.7420 - -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite -# Enthalpy of formation: 0 kcal/mol - -Bassanite - CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- - log_k -3.6615 - -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite -# Enthalpy of formation: -1576.89 kJ/mol - -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001 -# -Range: 0-300 - -Bassetite - Fe(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -17.7240 - -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite -# Enthalpy of formation: -1099.33 kcal/mol - -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001 -# -Range: 0-200 - -Be - Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O - log_k 104.2077 - -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be -# Enthalpy of formation: 0 kJ/mol - -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002 -# -Range: 0-300 - -Be13U - Be13U +30.0000 H+ +7.5000 O2 = + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O - log_k 1504.5350 - -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U -# Enthalpy of formation: -163.6 kJ/mol - -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003 -# -Range: 0-300 - -Beidellite-Ca - Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.5914 - -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca -# Enthalpy of formation: -1370.66 kcal/mol - -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006 -# -Range: 0-300 - -Beidellite-Cs - Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+ = + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.1541 - -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs -# Enthalpy of formation: -1372.59 kcal/mol - -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006 -# -Range: 0-300 - -Beidellite-H - H.33Al2.33Si3.67O10(OH)2 +6.9900 H+ = + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 4.6335 - -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H -# Enthalpy of formation: -1351.1 kcal/mol - -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006 -# -Range: 0-300 - -Beidellite-K - K.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.3088 - -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K -# Enthalpy of formation: -1371.9 kcal/mol - -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006 -# -Range: 0-300 - -Beidellite-Mg - Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.5537 - -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg -# Enthalpy of formation: -1366.89 kcal/mol - -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006 -# -Range: 0-300 - -Beidellite-Na - Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.6473 - -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na -# Enthalpy of formation: -1369.76 kcal/mol - -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006 -# -Range: 0-300 - -Berlinite - AlPO4 +1.0000 H+ = + 1.0000 Al+++ + 1.0000 HPO4-- - log_k -7.2087 - -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite -# Enthalpy of formation: -1733.85 kJ/mol - -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002 -# -Range: 0-300 - -Berndtite - SnS2 = + 1.0000 S2-- + 1.0000 Sn++ - log_k -34.5393 - -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite -# Enthalpy of formation: -36.7 kcal/mol - -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001 -# -Range: 0-300 - -Bieberite - CoSO4:7H2O = + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.5051 - -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite -# Enthalpy of formation: -2980.02 kJ/mol - -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002 -# -Range: 0-300 - -Birnessite - Mn8O14:5H2O +4.0000 H+ = + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O - log_k -85.5463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite -# Enthalpy of formation: 0 kcal/mol - -Bischofite - MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O - log_k 4.3923 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite -# Enthalpy of formation: 0 kcal/mol - -Bixbyite - Mn2O3 +6.0000 H+ = + 2.0000 Mn+++ + 3.0000 H2O - log_k -0.9655 - -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite -# Enthalpy of formation: -958.971 kJ/mol - -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002 -# -Range: 0-300 - -Bloedite - Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O - log_k -2.4777 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite -# Enthalpy of formation: 0 kcal/mol - -Boehmite - AlO2H +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O - log_k 7.5642 - -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite -# Enthalpy of formation: -238.24 kcal/mol - -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002 -# -Range: 0-300 - -Boltwoodite - K(H3O)(UO2)SiO4 +3.0000 H+ = + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O - log_k 14.8857 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite -# Enthalpy of formation: 0 kcal/mol - -Boltwoodite-Na - Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+ = + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O - log_k 14.5834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na -# Enthalpy of formation: 0 kcal/mol - -Borax - Na2(B4O5(OH)4):8H2O +2.0000 H+ = + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O - log_k 12.0395 - -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax -# Enthalpy of formation: -6288.44 kJ/mol - -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001 -# -Range: 0-300 - -Boric_acid - B(OH)3 = + 1.0000 B(OH)3 - log_k -0.1583 - -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid -# Enthalpy of formation: -1094.8 kJ/mol - -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001 -# -Range: 0-300 - -Bornite - Cu5FeS4 +4.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS- - log_k -102.4369 - -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite -# Enthalpy of formation: -79.922 kcal/mol - -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002 -# -Range: 0-300 - -Brezinaite - Cr3S4 +4.0000 H+ = + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS- - log_k 2.7883 - -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite -# Enthalpy of formation: -111.9 kcal/mol - -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002 -# -Range: 0-200 - -Brochantite - Cu4(SO4)(OH)6 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O - log_k 15.4363 - -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite -# Enthalpy of formation: -2198.72 kJ/mol - -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002 -# -Range: 0-200 - -Bromellite - BeO +2.0000 H+ = + 1.0000 Be++ + 1.0000 H2O - log_k 1.1309 - -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite -# Enthalpy of formation: -609.4 kJ/mol - -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002 -# -Range: 0-300 - -Brucite - Mg(OH)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 H2O - log_k 16.2980 - -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite -# Enthalpy of formation: -221.39 kcal/mol - -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 -# -Range: 0-300 - -Brushite - CaHPO4:2H2O = + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O - log_k 6.5500 - -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite -# Enthalpy of formation: 0 kcal/mol - -Bunsenite - NiO +2.0000 H+ = + 1.0000 H2O + 1.0000 Ni++ - log_k 12.4719 - -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite -# Enthalpy of formation: -57.3 kcal/mol - -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002 -# -Range: 0-300 - -Burkeite - Na6CO3(SO4)2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+ - log_k 9.4866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite -# Enthalpy of formation: 0 kcal/mol - -C - C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- - log_k 64.1735 - -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C -# Enthalpy of formation: 0 kcal/mol - -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002 -# -Range: 0-300 - -Ca - Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O - log_k 139.8465 - -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca -# Enthalpy of formation: 0 kJ/mol - -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005 -# -Range: 0-300 - -Ca-Al_Pyroxene - CaAl2SiO6 +8.0000 H+ = + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O - log_k 35.9759 - -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene -# Enthalpy of formation: -783.793 kcal/mol - -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002 -# -Range: 0-300 - -Ca2Al2O5:8H2O - Ca2Al2O5:8H2O +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O - log_k 59.5687 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O -# Enthalpy of formation: 0 kcal/mol - -Ca2Cl2(OH)2:H2O - Ca2Cl2(OH)2:H2O +2.0000 H+ = + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O - log_k 26.2901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O -# Enthalpy of formation: 0 kcal/mol - -Ca2V2O7 - Ca2V2O7 +1.0000 H2O = + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4--- - log_k -39.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 -# Enthalpy of formation: -3083.46 kJ/mol - -Ca3(AsO4)2 - Ca3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Ca++ - log_k 17.8160 - -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 -# Enthalpy of formation: -3298.41 kJ/mol - -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002 -# -Range: 0-200 - -Ca3Al2O6 - Ca3Al2O6 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O - log_k 113.0460 - -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 -# Enthalpy of formation: -857.492 kcal/mol - -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002 -# -Range: 0-200 - -Ca3V2O8 - Ca3V2O8 = + 2.0000 VO4--- + 3.0000 Ca++ - log_k -18.3234 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 -# Enthalpy of formation: -3778.1 kJ/mol - -Ca4Al2Fe2O10 - Ca4Al2Fe2O10 +20.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O - log_k 140.5050 - -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 -# Enthalpy of formation: -1211 kcal/mol - -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003 -# -Range: 0-200 - -Ca4Al2O7:13H2O - Ca4Al2O7:13H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O - log_k 107.2537 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O -# Enthalpy of formation: 0 kcal/mol - -Ca4Al2O7:19H2O - Ca4Al2O7:19H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O - log_k 103.6812 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O -# Enthalpy of formation: 0 kcal/mol - -Ca4Cl2(OH)6:13H2O - Ca4Cl2(OH)6:13H2O +6.0000 H+ = + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O - log_k 68.3283 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O -# Enthalpy of formation: 0 kcal/mol - -CaAl2O4 - CaAl2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O - log_k 46.9541 - -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 -# Enthalpy of formation: -555.996 kcal/mol - -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002 -# -Range: 0-300 - -CaAl2O4:10H2O - CaAl2O4:10H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O - log_k 37.9946 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O -# Enthalpy of formation: 0 kcal/mol - -CaAl4O7 - CaAl4O7 +14.0000 H+ = + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O - log_k 68.6138 - -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 -# Enthalpy of formation: -951.026 kcal/mol - -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002 -# -Range: 0-200 - -CaSO4:0.5H2O(beta) - CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- - log_k -3.4934 - -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) -# Enthalpy of formation: -1574.8 kJ/mol - -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001 -# -Range: 0-300 - -CaSeO3:2H2O - CaSeO3:2H2O = + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -4.6213 - -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O -# Enthalpy of formation: -384.741 kcal/mol - -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001 -# -Range: 0-200 - -CaSeO4 - CaSeO4 = + 1.0000 Ca++ + 1.0000 SeO4-- - log_k -3.0900 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 -# Enthalpy of formation: 0 kcal/mol - -CaUO4 - CaUO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O - log_k 15.9420 - -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 -# Enthalpy of formation: -2002.3 kJ/mol - -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002 -# -Range: 0-300 - -CaV2O6 - CaV2O6 +2.0000 H2O = + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+ - log_k -51.3617 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 -# Enthalpy of formation: -2329.34 kJ/mol - -CaZrO3 - CaZrO3 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++ - log_k -148.5015 - -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 -# Enthalpy of formation: -650.345 kcal/mol - -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002 -# -Range: 0-200 - -Cadmoselite - CdSe = + 1.0000 Cd++ + 1.0000 Se-- - log_k -33.8428 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite -# Enthalpy of formation: -34.6 kcal/mol - -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001 -# -Range: 0-300 - -Calcite - CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- - log_k 1.8487 - -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite -# Enthalpy of formation: -288.552 kcal/mol - -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001 -# -Range: 0-300 - -Calomel - Hg2Cl2 = + 1.0000 Hg2++ + 2.0000 Cl- - log_k -17.8241 - -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel -# Enthalpy of formation: -265.37 kJ/mol - -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001 -# -Range: 0-200 - -Carnallite - KMgCl3:6H2O = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O - log_k 4.2721 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite -# Enthalpy of formation: 0 kcal/mol - -Carnotite - K2(UO2)2(VO4)2 = + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4--- - log_k -56.3811 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite -# Enthalpy of formation: -1173.9 kJ/mol - -Cassiterite - SnO2 +2.0000 H+ = + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++ - log_k -46.1203 - -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite -# Enthalpy of formation: -138.8 kcal/mol - -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002 -# -Range: 0-300 - -Cattierite - CoS2 = + 1.0000 Co++ + 1.0000 S2-- - log_k -29.9067 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite -# Enthalpy of formation: -36.589 kcal/mol - -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001 -# -Range: 0-300 - -Cd - Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O - log_k 56.6062 - -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd -# Enthalpy of formation: 0 kJ/mol - -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004 -# -Range: 0-300 - -Cd(BO2)2 - Cd(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Cd++ + 2.0000 B(OH)3 - log_k 9.8299 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 -# Enthalpy of formation: 0 kcal/mol - -Cd(IO3)2 - Cd(IO3)2 = + 1.0000 Cd++ + 2.0000 IO3- - log_k -7.5848 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 -# Enthalpy of formation: 0 kcal/mol - -Cd(OH)2 - Cd(OH)2 +2.0000 H+ = + 1.0000 Cd++ + 2.0000 H2O - log_k 13.7382 - -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 -# Enthalpy of formation: -560.55 kJ/mol - -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002 -# -Range: 0-200 - -Cd(OH)Cl - Cd(OH)Cl +1.0000 H+ = + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O - log_k 3.5435 - -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl -# Enthalpy of formation: -498.427 kJ/mol - -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001 -# -Range: 0-200 - -Cd3(AsO4)2 - Cd3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cd++ - log_k 4.0625 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol - -Cd3(PO4)2 - Cd3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cd++ - log_k -7.8943 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Cd3(SO4)(OH)4 - Cd3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O - log_k 22.5735 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 -# Enthalpy of formation: 0 kcal/mol - -Cd3(SO4)2(OH)2 - Cd3(SO4)2(OH)2 +2.0000 H+ = + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++ - log_k 6.7180 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 -# Enthalpy of formation: 0 kcal/mol - -CdBr2 - CdBr2 = + 1.0000 Cd++ + 2.0000 Br- - log_k -1.8470 - -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 -# Enthalpy of formation: -316.229 kJ/mol - -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001 -# -Range: 0-200 - -CdBr2:4H2O - CdBr2:4H2O = + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O - log_k -2.3378 - -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O -# Enthalpy of formation: -1492.54 kJ/mol - -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001 -# -Range: 0-200 - -CdCl2 - CdCl2 = + 1.0000 Cd++ + 2.0000 Cl- - log_k -0.6474 - -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 -# Enthalpy of formation: -391.518 kJ/mol - -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000 -# -Range: 0-200 - -CdCl2(NH3)2 - CdCl2(NH3)2 = + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3 - log_k -8.7864 - -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 -# Enthalpy of formation: -636.265 kJ/mol - -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001 -# -Range: 0-200 - -CdCl2(NH3)4 - CdCl2(NH3)4 = + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3 - log_k -6.8044 - -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 -# Enthalpy of formation: -817.198 kJ/mol - -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001 -# -Range: 0-200 - -CdCl2(NH3)6 - CdCl2(NH3)6 = + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3 - log_k -4.7524 - -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 -# Enthalpy of formation: -995.376 kJ/mol - -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000 -# -Range: 0-200 - -CdCl2:H2O - CdCl2:H2O = + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl- - log_k -1.6747 - -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O -# Enthalpy of formation: -688.446 kJ/mol - -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000 -# -Range: 0-200 - -CdCr2O4 - CdCr2O4 +8.0000 H+ = + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 14.9969 - -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 -# Enthalpy of formation: -344.3 kcal/mol - -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002 -# -Range: 0-200 - -CdF2 - CdF2 = + 1.0000 Cd++ + 2.0000 F- - log_k -1.1464 - -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 -# Enthalpy of formation: -700.529 kJ/mol - -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001 -# -Range: 0-200 - -CdI2 - CdI2 = + 1.0000 Cd++ + 2.0000 I- - log_k -3.4825 - -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 -# Enthalpy of formation: -203.419 kJ/mol - -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001 -# -Range: 0-200 - -CdS - CdS +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HS- - log_k -15.9095 - -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS -# Enthalpy of formation: -162.151 kJ/mol - -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001 -# -Range: 0-200 - -CdSO4 - CdSO4 = + 1.0000 Cd++ + 1.0000 SO4-- - log_k -0.1061 - -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 -# Enthalpy of formation: -933.369 kJ/mol - -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001 -# -Range: 0-200 - -CdSO4:2.667H2O - CdSO4:2.667H2O = + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O - log_k -1.8015 - -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O -# Enthalpy of formation: -1729.3 kJ/mol - -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001 -# -Range: 0-200 - -CdSO4:H2O - CdSO4:H2O = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4-- - log_k -1.6529 - -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O -# Enthalpy of formation: -1239.68 kJ/mol - -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001 -# -Range: 0-200 - -CdSeO3 - CdSeO3 = + 1.0000 Cd++ + 1.0000 SeO3-- - log_k -8.8086 - -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 -# Enthalpy of formation: -575.169 kJ/mol - -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001 -# -Range: 0-200 - -CdSeO4 - CdSeO4 = + 1.0000 Cd++ + 1.0000 SeO4-- - log_k -2.2132 - -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 -# Enthalpy of formation: -633.063 kJ/mol - -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001 -# -Range: 0-200 - -CdSiO3 - CdSiO3 +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2 - log_k 7.5136 - -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 -# Enthalpy of formation: -1189.09 kJ/mol - -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001 -# -Range: 0-200 - -Ce - Ce +3.0000 H+ +0.7500 O2 = + 1.0000 Ce+++ + 1.5000 H2O - log_k 182.9563 - -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce -# Enthalpy of formation: 0 kJ/mol - -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002 -# -Range: 0-300 - -Ce(OH)3 - Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O - log_k 19.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Ce(OH)3(am) - Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O - log_k 21.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Ce2(CO3)3:8H2O - Ce2(CO3)3:8H2O +3.0000 H+ = + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O - log_k -4.1136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O -# Enthalpy of formation: 0 kcal/mol - -Ce2O3 - Ce2O3 +6.0000 H+ = + 2.0000 Ce+++ + 3.0000 H2O - log_k 62.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 -# Enthalpy of formation: 0 kcal/mol - -Ce3(PO4)4 - Ce3(PO4)4 +4.0000 H+ = + 3.0000 Ce++++ + 4.0000 HPO4-- - log_k -40.8127 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 -# Enthalpy of formation: 0 kcal/mol - -CeF3:.5H2O - CeF3:.5H2O = + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F- - log_k -18.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -CeO2 - CeO2 +4.0000 H+ = + 1.0000 Ce++++ + 2.0000 H2O - log_k -8.1600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 -# Enthalpy of formation: 0 kcal/mol - -CePO4:10H2O - CePO4:10H2O +1.0000 H+ = + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Celadonite - KMgAlSi4O10(OH)2 +6.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 - log_k 7.4575 - -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite -# Enthalpy of formation: -1394.9 kcal/mol - -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006 -# -Range: 0-300 - -Celestite - SrSO4 = + 1.0000 SO4-- + 1.0000 Sr++ - log_k -5.6771 - -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite -# Enthalpy of formation: -347.3 kcal/mol - -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 -# -Range: 0-300 - -Cerussite - PbCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Pb++ - log_k -3.2091 - -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite -# Enthalpy of formation: -168 kcal/mol - -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 -# -Range: 0-300 - -Chalcanthite - CuSO4:5H2O = + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O - log_k -2.6215 - -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite -# Enthalpy of formation: -2279.68 kJ/mol - -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001 -# -Range: 0-200 - -Chalcedony - SiO2 = + 1.0000 SiO2 - log_k -3.7281 - -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony -# Enthalpy of formation: -217.282 kcal/mol - -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005 -# -Range: 0-300 - -Chalcocite - Cu2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Cu+ - log_k -34.7342 - -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite -# Enthalpy of formation: -19 kcal/mol - -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002 -# -Range: 0-300 - -Chalcocyanite - CuSO4 = + 1.0000 Cu++ + 1.0000 SO4-- - log_k 2.9239 - -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite -# Enthalpy of formation: -771.4 kJ/mol - -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001 -# -Range: 0-200 - -Chalcopyrite - CuFeS2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS- - log_k -32.5638 - -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite -# Enthalpy of formation: -44.453 kcal/mol - -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001 -# -Range: 0-300 - -Chamosite-7A - Fe2Al2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O - log_k 32.8416 - -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A -# Enthalpy of formation: -902.407 kcal/mol - -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002 -# -Range: 0-300 - -Chlorargyrite - AgCl = + 1.0000 Ag+ + 1.0000 Cl- - log_k -9.7453 - -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite -# Enthalpy of formation: -30.37 kcal/mol - -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001 -# -Range: 0-300 - -Chloromagnesite - MgCl2 = + 1.0000 Mg++ + 2.0000 Cl- - log_k 21.8604 - -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite -# Enthalpy of formation: -641.317 kJ/mol - -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002 -# -Range: 0-300 - -Chromite - FeCr2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 15.1685 - -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite -# Enthalpy of formation: -1444.83 kJ/mol - -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002 -# -Range: 0-300 - -Chrysocolla - CuSiH4O5 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O - log_k 6.2142 - -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla -# Enthalpy of formation: 0 kcal/mol - -Chrysotile - Mg3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O - log_k 31.1254 - -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile -# Enthalpy of formation: -1043.12 kcal/mol - -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005 -# -Range: 0-300 - -Cinnabar - HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ - log_k -38.9666 - -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar -# Enthalpy of formation: -12.75 kcal/mol - -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002 -# -Range: 0-300 - -Claudetite - As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- - log_k -19.7647 - -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite -# Enthalpy of formation: -654.444 kJ/mol - -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001 -# -Range: 0-300 - -Clausthalite - PbSe = + 1.0000 Pb++ + 1.0000 Se-- - log_k -36.2531 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite -# Enthalpy of formation: -102.9 kJ/mol - -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002 -# -Range: 0-300 - -Clinochalcomenite - CuSeO3:2H2O = + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -6.7873 - -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite -# Enthalpy of formation: -235.066 kcal/mol - -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001 -# -Range: 0-200 - -Clinochlore-14A - Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O - log_k 67.2391 - -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A -# Enthalpy of formation: -2116.96 kcal/mol - -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002 -# -Range: 0-300 - -Clinochlore-7A - Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O - log_k 70.6124 - -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A -# Enthalpy of formation: -2113.2 kcal/mol - -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002 -# -Range: 0-300 - -Clinoptilolite -# Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O - Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -9.7861 - -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite -# Enthalpy of formation: -20587.8 kJ/mol - -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006 -# -Range: 0-300 - -Clinoptilolite-Ca - Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.0095 - -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca -# Enthalpy of formation: -4919.84 kcal/mol - -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006 -# -Range: 0-300 - -Clinoptilolite-Cs - Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O - log_k -13.0578 - -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs -# Enthalpy of formation: -4949.65 kcal/mol - -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006 -# -Range: 0-300 - -Clinoptilolite-K - K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O - log_k -10.9485 - -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K -# Enthalpy of formation: -4937.77 kcal/mol - -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006 -# -Range: 0-300 - -Clinoptilolite-NH4 - (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O - log_k -42.4791 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 -# Enthalpy of formation: 0 kcal/mol - -Clinoptilolite-Na - Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.1363 - -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na -# Enthalpy of formation: -4912.36 kcal/mol - -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006 -# -Range: 0-300 - -Clinoptilolite-Sr - Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.1491 - -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr -# Enthalpy of formation: -4925.1 kcal/mol - -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006 -# -Range: 0-300 - -Clinoptilolite-dehy -# Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 - Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 25.8490 - -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy -# Enthalpy of formation: -17210.2 kJ/mol - -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-Ca - Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.6255 - -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca -# Enthalpy of formation: -4112.83 kcal/mol - -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-Cs - Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2 - log_k 22.5771 - -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs -# Enthalpy of formation: -4140.93 kcal/mol - -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-K - K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2 - log_k 24.6865 - -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K -# Enthalpy of formation: -4129.76 kcal/mol - -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-NH4 - (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2 - log_k -6.8441 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 -# Enthalpy of formation: 0 kcal/mol - -Clinoptilolite-dehy-Na - Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.4987 - -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na -# Enthalpy of formation: -4104.98 kcal/mol - -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-Sr - Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.4859 - -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr -# Enthalpy of formation: -4117.92 kcal/mol - -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006 -# -Range: 0-300 - -Clinoptilolite-hy-Ca -# Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O - Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O - log_k -7.0108 - -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca -# Enthalpy of formation: -4971.44 kcal/mol - -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006 -# -Range: 0-300 - -Clinoptilolite-hy-Cs -# Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 - Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 - log_k -13.0621 - -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs -# Enthalpy of formation: -4616.61 kcal/mol - -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006 -# -Range: 0-300 - -Clinoptilolite-hy-K -# K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 - K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 - log_k -10.9523 - -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K -# Enthalpy of formation: -4694.86 kcal/mol - -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006 -# -Range: 0-300 - -Clinoptilolite-hy-Na -# Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O - Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O - log_k -7.1384 - -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na -# Enthalpy of formation: -4909.18 kcal/mol - -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006 -# -Range: 0-300 - -Clinoptilolite-hy-Sr -# Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O - Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O - log_k -7.1498 - -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr -# Enthalpy of formation: -5136.33 kcal/mol - -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006 -# -Range: 0-300 - -Clinozoisite - Ca2Al3Si3O12(OH) +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 43.2569 - -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite -# Enthalpy of formation: -1643.78 kcal/mol - -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005 -# -Range: 0-300 - -Co - Co +2.0000 H+ +0.5000 O2 = + 1.0000 Co++ + 1.0000 H2O - log_k 52.5307 - -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co -# Enthalpy of formation: 0 kJ/mol - -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002 -# -Range: 0-300 - -Co(NO3)2 - Co(NO3)2 = + 1.0000 Co++ + 2.0000 NO3- - log_k 8.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 -# Enthalpy of formation: 0 kcal/mol - -Co(OH)2 - Co(OH)2 +2.0000 H+ = + 1.0000 Co++ + 2.0000 H2O - log_k 12.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 -# Enthalpy of formation: 0 kcal/mol - -Co2SiO4 - Co2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O - log_k 6.6808 - -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 -# Enthalpy of formation: -353.011 kcal/mol - -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005 -# -Range: 0-300 - -Co3(AsO4)2 - Co3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ - log_k 8.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol - -Co3(PO4)2 - Co3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Co++ - log_k -10.0123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -CoCl2 - CoCl2 = + 1.0000 Co++ + 2.0000 Cl- - log_k 8.2641 - -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 -# Enthalpy of formation: -312.722 kJ/mol - -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002 -# -Range: 0-300 - -CoCl2:2H2O - CoCl2:2H2O = + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O - log_k 4.6661 - -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O -# Enthalpy of formation: -923.206 kJ/mol - -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001 -# -Range: 0-200 - -CoCl2:6H2O - CoCl2:6H2O = + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O - log_k 2.6033 - -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O -# Enthalpy of formation: -2115.67 kJ/mol - -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001 -# -Range: 0-200 - -CoF2 - CoF2 = + 1.0000 Co++ + 2.0000 F- - log_k -5.1343 - -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 -# Enthalpy of formation: -692.182 kJ/mol - -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002 -# -Range: 0-300 - -CoF3 - CoF3 = + 1.0000 Co+++ + 3.0000 F- - log_k -4.9558 - -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 -# Enthalpy of formation: -193.8 kcal/mol - -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002 -# -Range: 0-300 - -CoFe2O4 - CoFe2O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 0.8729 - -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 -# Enthalpy of formation: -272.466 kcal/mol - -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002 -# -Range: 0-300 - -CoHPO4 - CoHPO4 = + 1.0000 Co++ + 1.0000 HPO4-- - log_k -6.7223 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 -# Enthalpy of formation: 0 kcal/mol - -CoO - CoO +2.0000 H+ = + 1.0000 Co++ + 1.0000 H2O - log_k 13.5553 - -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO -# Enthalpy of formation: -237.946 kJ/mol - -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002 -# -Range: 0-300 - -CoS - CoS +1.0000 H+ = + 1.0000 Co++ + 1.0000 HS- - log_k -7.3740 - -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS -# Enthalpy of formation: -20.182 kcal/mol - -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001 -# -Range: 0-300 - -CoSO4 - CoSO4 = + 1.0000 Co++ + 1.0000 SO4-- - log_k 2.8996 - -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 -# Enthalpy of formation: -887.964 kJ/mol - -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002 -# -Range: 0-300 - -CoSO4.3Co(OH)2 - CoSO4(Co(OH)2)3 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O - log_k 33.2193 - -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 -# Enthalpy of formation: -2477.85 kJ/mol - -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002 -# -Range: 0-200 - -CoSO4:6H2O - CoSO4:6H2O = + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O - log_k -2.3512 - -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O -# Enthalpy of formation: -2683.87 kJ/mol - -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002 -# -Range: 0-300 - -CoSO4:H2O - CoSO4:H2O = + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4-- - log_k -1.2111 - -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O -# Enthalpy of formation: -287.032 kcal/mol - -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001 -# -Range: 0-200 - -CoSeO3 - CoSeO3 = + 1.0000 Co++ + 1.0000 SeO3-- - log_k -7.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 -# Enthalpy of formation: 0 kcal/mol - -CoWO4 - CoWO4 = + 1.0000 Co++ + 1.0000 WO4-- - log_k -12.2779 - -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 -# Enthalpy of formation: -274.256 kcal/mol - -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001 -# -Range: 0-200 - -Coesite - SiO2 = + 1.0000 SiO2 - log_k -3.1893 - -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite -# Enthalpy of formation: -216.614 kcal/mol - -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005 -# -Range: 0-300 - -Coffinite - USiO4 +4.0000 H+ = + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O - log_k -8.0530 - -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite -# Enthalpy of formation: -1991.33 kJ/mol - -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001 -# -Range: 0-200 - -Colemanite - Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O = + 2.0000 Ca++ + 6.0000 B(OH)3 - log_k 21.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite -# Enthalpy of formation: 0 kcal/mol - -Cordierite_anhyd - Mg2Al4Si5O18 +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O - log_k 52.3035 - -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd -# Enthalpy of formation: -2183.2 kcal/mol - -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006 -# -Range: 0-300 - -Cordierite_hydr - Mg2Al4Si5O18:H2O +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O - log_k 49.8235 - -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr -# Enthalpy of formation: -2255.68 kcal/mol - -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006 -# -Range: 0-300 - -Corkite - PbFe3(PO4)(SO4)(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -9.7951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite -# Enthalpy of formation: 0 kcal/mol - -Corundum - Al2O3 +6.0000 H+ = + 2.0000 Al+++ + 3.0000 H2O - log_k 18.3121 - -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum -# Enthalpy of formation: -400.5 kcal/mol - -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002 -# -Range: 0-300 - -Cotunnite - PbCl2 = + 1.0000 Pb++ + 2.0000 Cl- - log_k -4.8406 - -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite -# Enthalpy of formation: -359.383 kJ/mol - -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001 -# -Range: 0-200 - -Covellite - CuS +1.0000 H+ = + 1.0000 Cu++ + 1.0000 HS- - log_k -22.8310 - -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite -# Enthalpy of formation: -12.5 kcal/mol - -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001 -# -Range: 0-300 - -Cr - Cr +3.0000 H+ +0.7500 O2 = + 1.0000 Cr+++ + 1.5000 H2O - log_k 98.6784 - -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr -# Enthalpy of formation: 0 kJ/mol - -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002 -# -Range: 0-300 - -CrCl3 - CrCl3 = + 1.0000 Cr+++ + 3.0000 Cl- - log_k 17.9728 - -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 -# Enthalpy of formation: -556.5 kJ/mol - -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002 -# -Range: 0-300 - -CrF3 - CrF3 = + 1.0000 Cr+++ + 3.0000 F- - log_k -8.5713 - -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 -# Enthalpy of formation: -277.008 kcal/mol - -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002 -# -Range: 0-300 - -CrF4 - CrF4 +2.0000 H2O = + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+ - log_k -12.3132 - -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 -# Enthalpy of formation: -298 kcal/mol - -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001 -# -Range: 0-200 - -CrI3 - CrI3 = + 1.0000 Cr+++ + 3.0000 I- - log_k 25.6112 - -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 -# Enthalpy of formation: -49 kcal/mol - -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -CrO2 - CrO2 = + 0.5000 Cr++ + 0.5000 CrO4-- - log_k -19.1332 - -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 -# Enthalpy of formation: -143 kcal/mol - -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001 -# -Range: 0-200 - -CrO3 - CrO3 +1.0000 H2O = + 1.0000 CrO4-- + 2.0000 H+ - log_k -3.5221 - -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 -# Enthalpy of formation: -140.9 kcal/mol - -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001 -# -Range: 0-300 - -CrS - CrS +1.0000 H+ = + 1.0000 Cr++ + 1.0000 HS- - log_k -0.6304 - -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS -# Enthalpy of formation: -31.9 kcal/mol - -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001 -# -Range: 0-300 - -Cristobalite(alpha) - SiO2 = + 1.0000 SiO2 - log_k -3.4488 - -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) -# Enthalpy of formation: -216.755 kcal/mol - -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005 -# -Range: 0-300 - -Cristobalite(beta) - SiO2 = + 1.0000 SiO2 - log_k -3.0053 - -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) -# Enthalpy of formation: -215.675 kcal/mol - -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005 -# -Range: 0-300 - -Crocoite - PbCrO4 = + 1.0000 CrO4-- + 1.0000 Pb++ - log_k -12.7177 - -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite -# Enthalpy of formation: -222 kcal/mol - -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001 -# -Range: 0-200 - -Cronstedtite-7A - Fe2Fe2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O - log_k 16.2603 - -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A -# Enthalpy of formation: -697.413 kcal/mol - -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002 -# -Range: 0-300 - -Cs - Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ - log_k 72.5987 - -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs -# Enthalpy of formation: 0 kJ/mol - -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002 -# -Range: 0-300 - -Cs2NaAmCl6 - Cs2NaAmCl6 = + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl- - log_k 11.7089 - -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 -# Enthalpy of formation: -2315.8 kJ/mol - -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001 -# -Range: 0-200 - -Cs2U2O7 - Cs2U2O7 +6.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O - log_k 31.0263 - -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 -# Enthalpy of formation: -3220 kJ/mol - -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005 -# -Range: 0-300 - -Cs2U4O12 - Cs2U4O12 +8.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O - log_k 18.9460 - -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 -# Enthalpy of formation: -5571.8 kJ/mol - -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004 -# -Range: 0-300 - -Cs2UO4 - Cs2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O - log_k 35.8930 - -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 -# Enthalpy of formation: -1928 kJ/mol - -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002 -# -Range: 0-300 - -Cu - Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O - log_k 31.5118 - -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu -# Enthalpy of formation: 0 kcal/mol - -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002 -# -Range: 0-300 - -Cu3(PO4)2 - Cu3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ - log_k -12.2247 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O - log_k -10.4763 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O -# Enthalpy of formation: 0 kcal/mol - -CuCl2 - CuCl2 = + 1.0000 Cu++ + 2.0000 Cl- - log_k 3.7308 - -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 -# Enthalpy of formation: -219.874 kJ/mol - -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001 -# -Range: 0-200 - -CuCr2O4 - CuCr2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 16.2174 - -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 -# Enthalpy of formation: -307.331 kcal/mol - -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002 -# -Range: 0-200 - -CuF - CuF = + 1.0000 Cu+ + 1.0000 F- - log_k 7.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF -# Enthalpy of formation: 0 kcal/mol - -CuF2 - CuF2 = + 1.0000 Cu++ + 2.0000 F- - log_k -0.6200 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 -# Enthalpy of formation: 0 kcal/mol - -CuF2:2H2O - CuF2:2H2O = + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O - log_k -4.5500 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O -# Enthalpy of formation: 0 kcal/mol - -CuSeO3 - CuSeO3 = + 1.0000 Cu++ + 1.0000 SeO3-- - log_k -7.6767 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 -# Enthalpy of formation: 0 kcal/mol - -Cuprite - Cu2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Cu+ - log_k -1.9031 - -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite -# Enthalpy of formation: -40.83 kcal/mol - -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001 -# -Range: 0-300 - -Daphnite-14A - Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O - log_k 52.2821 - -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A -# Enthalpy of formation: -1693.04 kcal/mol - -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002 -# -Range: 0-300 - -Daphnite-7A - Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O - log_k 55.6554 - -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A -# Enthalpy of formation: -1689.51 kcal/mol - -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002 -# -Range: 0-300 - -Dawsonite - NaAlCO3(OH)2 +3.0000 H+ = + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O - log_k 4.3464 - -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite -# Enthalpy of formation: -1963.96 kJ/mol - -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002 -# -Range: 0-200 - -Delafossite - CuFeO2 +4.0000 H+ = + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O - log_k -6.4172 - -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite -# Enthalpy of formation: -126.904 kcal/mol - -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001 -# -Range: 0-300 - -Diaspore - AlHO2 +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O - log_k 7.1603 - -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore -# Enthalpy of formation: -238.924 kcal/mol - -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002 -# -Range: 0-300 - -Dicalcium_silicate - Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O - log_k 37.1725 - -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate -# Enthalpy of formation: -2317.9 kJ/mol - -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005 -# -Range: 0-300 - -Diopside - CaMgSi2O6 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2 - log_k 20.9643 - -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside -# Enthalpy of formation: -765.378 kcal/mol - -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005 -# -Range: 0-300 - -Dioptase - CuSiO2(OH)2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O - log_k 6.0773 - -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase -# Enthalpy of formation: -1358.47 kJ/mol - -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001 -# -Range: 0-200 - -Dolomite - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite -# Enthalpy of formation: -556.631 kcal/mol - -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002 -# -Range: 0-300 - -Dolomite-dis - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 4.0579 - -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis -# Enthalpy of formation: -553.704 kcal/mol - -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002 -# -Range: 0-300 - -Dolomite-ord - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord -# Enthalpy of formation: -556.631 kcal/mol - -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002 -# -Range: 0-300 - -Downeyite - SeO2 +1.0000 H2O = + 1.0000 SeO3-- + 2.0000 H+ - log_k -6.7503 - -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite -# Enthalpy of formation: -53.8 kcal/mol - -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001 -# -Range: 0-300 - -Dy - Dy +3.0000 H+ +0.7500 O2 = + 1.0000 Dy+++ + 1.5000 H2O - log_k 180.8306 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy -# Enthalpy of formation: 0 kJ/mol - -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002 -# -Range: 0-300 - -Dy(OH)3 - Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O - log_k 15.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Dy(OH)3(am) - Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O - log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Dy2(CO3)3 - Dy2(CO3)3 +3.0000 H+ = + 2.0000 Dy+++ + 3.0000 HCO3- - log_k -3.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Dy2O3 - Dy2O3 +6.0000 H+ = + 2.0000 Dy+++ + 3.0000 H2O - log_k 47.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 -# Enthalpy of formation: 0 kcal/mol - -DyF3:.5H2O - DyF3:.5H2O = + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F- - log_k -16.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -DyPO4:10H2O - DyPO4:10H2O +1.0000 H+ = + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Enstatite - MgSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2 - log_k 11.3269 - -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite -# Enthalpy of formation: -369.686 kcal/mol - -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005 -# -Range: 0-300 - -Epidote - Ca2FeAl2Si3O12OH +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O - log_k 32.9296 - -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote -# Enthalpy of formation: -1543.99 kcal/mol - -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005 -# -Range: 0-300 - -Epidote-ord - FeCa2Al2(OH)(SiO4)3 +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O - log_k 32.9296 - -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord -# Enthalpy of formation: -1544.02 kcal/mol - -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002 -# -Range: 0-300 - -Epsomite - MgSO4:7H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O - log_k -1.9623 - -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite -# Enthalpy of formation: 0 kcal/mol - -Er - Er +3.0000 H+ +0.7500 O2 = + 1.0000 Er+++ + 1.5000 H2O - log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er -# Enthalpy of formation: 0 kJ/mol - -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005 -# -Range: 0-300 - -Er(OH)3 - Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O - log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Er(OH)3(am) - Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Er2(CO3)3 - Er2(CO3)3 +3.0000 H+ = + 2.0000 Er+++ + 3.0000 HCO3- - log_k -2.6136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Er2O3 - Er2O3 +6.0000 H+ = + 2.0000 Er+++ + 3.0000 H2O - log_k 42.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 -# Enthalpy of formation: 0 kcal/mol - -ErF3:.5H2O - ErF3:.5H2O = + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F- - log_k -16.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -ErPO4:10H2O - ErPO4:10H2O +1.0000 H+ = + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Erythrite - Co3(AsO4)2:8H2O +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O - log_k 6.3930 - -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite -# Enthalpy of formation: 0 kcal/mol - -Eskolaite - Cr2O3 +2.0000 H2O +1.5000 O2 = + 2.0000 CrO4-- + 4.0000 H+ - log_k -9.1306 - -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite -# Enthalpy of formation: -1139.74 kJ/mol - -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001 -# -Range: 0-300 - -Ettringite - Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+ = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O - log_k 62.5362 - -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite -# Enthalpy of formation: -4193 kcal/mol - -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003 -# -Range: 0-200 - -Eu - Eu +3.0000 H+ +0.7500 O2 = + 1.0000 Eu+++ + 1.5000 H2O - log_k 165.1443 - -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu -# Enthalpy of formation: 0 kJ/mol - -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002 -# -Range: 0-300 - -Eu(IO3)3:2H2O - Eu(IO3)3:2H2O = + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3- - log_k -11.6999 - -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O -# Enthalpy of formation: -1861.99 kJ/mol - -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001 -# -Range: 0-200 - -Eu(NO3)3:6H2O - Eu(NO3)3:6H2O = + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O - log_k 1.3082 - -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O -# Enthalpy of formation: -2956.11 kJ/mol - -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001 -# -Range: 0-200 - -Eu(OH)2.5Cl.5 - Eu(OH)2.5Cl.5 +2.5000 H+ = + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O - log_k 12.5546 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 -# Enthalpy of formation: 0 kcal/mol - -Eu(OH)2Cl - Eu(OH)2Cl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O - log_k 8.7974 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl -# Enthalpy of formation: 0 kcal/mol - -Eu(OH)3 - Eu(OH)3 +3.0000 H+ = + 1.0000 Eu+++ + 3.0000 H2O - log_k 15.3482 - -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 -# Enthalpy of formation: -1336.04 kJ/mol - -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002 -# -Range: 0-200 - -Eu2(CO3)3:3H2O - Eu2(CO3)3:3H2O +3.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3- - log_k -5.8707 - -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O -# Enthalpy of formation: -4000.65 kJ/mol - -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002 -# -Range: 0-200 - -Eu2(SO4)3:8H2O - Eu2(SO4)3:8H2O = + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O - log_k -10.8524 - -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O -# Enthalpy of formation: -6139.77 kJ/mol - -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001 -# -Range: 0-200 - -Eu2O3(cubic) - Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O - log_k 51.7818 - -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) -# Enthalpy of formation: -1661.96 kJ/mol - -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002 -# -Range: 0-200 - -Eu2O3(monoclinic) - Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O - log_k 53.3936 - -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) -# Enthalpy of formation: -1650.88 kJ/mol - -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002 -# -Range: 0-200 - -Eu3O4 - Eu3O4 +8.0000 H+ = + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O - log_k 87.0369 - -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 -# Enthalpy of formation: -2270.56 kJ/mol - -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002 -# -Range: 0-200 - -EuBr3 - EuBr3 = + 1.0000 Eu+++ + 3.0000 Br- - log_k 29.8934 - -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 -# Enthalpy of formation: -752.769 kJ/mol - -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002 -# -Range: 0-200 - -EuCl2 - EuCl2 = + 1.0000 Eu++ + 2.0000 Cl- - log_k 5.9230 - -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 -# Enthalpy of formation: -822.5 kJ/mol - -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001 -# -Range: 0-200 - -EuCl3 - EuCl3 = + 1.0000 Eu+++ + 3.0000 Cl- - log_k 19.7149 - -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 -# Enthalpy of formation: -935.803 kJ/mol - -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001 -# -Range: 0-200 - -EuCl3:6H2O - EuCl3:6H2O = + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O - log_k 4.9090 - -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O -# Enthalpy of formation: -2781.66 kJ/mol - -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001 -# -Range: 0-200 - -EuF3:0.5H2O - EuF3:0.5H2O = + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F- - log_k -16.4847 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O -# Enthalpy of formation: 0 kcal/mol - -EuO - EuO +2.0000 H+ = + 1.0000 Eu++ + 1.0000 H2O - log_k 37.4800 - -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO -# Enthalpy of formation: -592.245 kJ/mol - -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002 -# -Range: 0-300 - -EuOCl - EuOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O - log_k 15.6683 - -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl -# Enthalpy of formation: -911.17 kJ/mol - -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002 -# -Range: 0-200 - -EuOHCO3 - EuOHCO3 +2.0000 H+ = + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3- - log_k 2.5239 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 -# Enthalpy of formation: 0 kcal/mol - -EuPO4:10H2O - EuPO4:10H2O +1.0000 H+ = + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -12.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -EuS - EuS +1.0000 H+ = + 1.0000 Eu++ + 1.0000 HS- - log_k 14.9068 - -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS -# Enthalpy of formation: -447.302 kJ/mol - -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001 -# -Range: 0-200 - -EuSO4 - EuSO4 = + 1.0000 Eu++ + 1.0000 SO4-- - log_k -8.8449 - -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 -# Enthalpy of formation: -1471.08 kJ/mol - -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001 -# -Range: 0-200 - -Eucryptite - LiAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O - log_k 13.6106 - -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite -# Enthalpy of formation: -2124.41 kJ/mol - -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002 -# -Range: 0-300 - -Fayalite - Fe2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O - log_k 19.1113 - -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite -# Enthalpy of formation: -354.119 kcal/mol - -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004 -# -Range: 0-300 - -Fe - Fe +2.0000 H+ +0.5000 O2 = + 1.0000 Fe++ + 1.0000 H2O - log_k 59.0325 - -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe -# Enthalpy of formation: 0 kcal/mol - -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002 -# -Range: 0-300 - -Fe(OH)2 - Fe(OH)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 H2O - log_k 13.9045 - -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 -# Enthalpy of formation: -568.525 kJ/mol - -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002 -# -Range: 0-300 - -Fe(OH)3 - Fe(OH)3 +3.0000 H+ = + 1.0000 Fe+++ + 3.0000 H2O - log_k 5.6556 - -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 -# Enthalpy of formation: -823.013 kJ/mol - -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002 -# -Range: 0-300 - -Fe2(SO4)3 - Fe2(SO4)3 = + 2.0000 Fe+++ + 3.0000 SO4-- - log_k 3.2058 - -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 -# Enthalpy of formation: -2577.16 kJ/mol - -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002 -# -Range: 0-300 - -FeF2 - FeF2 = + 1.0000 Fe++ + 2.0000 F- - log_k -2.3817 - -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 -# Enthalpy of formation: -711.26 kJ/mol - -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002 -# -Range: 0-300 - -FeF3 - FeF3 = + 1.0000 Fe+++ + 3.0000 F- - log_k -19.2388 - -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 -# Enthalpy of formation: -249 kcal/mol - -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001 -# -Range: 0-200 - -FeO - FeO +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O - log_k 13.5318 - -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO -# Enthalpy of formation: -65.02 kcal/mol - -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002 -# -Range: 0-300 - -FeSO4 - FeSO4 = + 1.0000 Fe++ + 1.0000 SO4-- - log_k 2.6565 - -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 -# Enthalpy of formation: -928.771 kJ/mol - -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002 -# -Range: 0-300 - -FeV2O4 - FeV2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O - log_k 280.5528 - -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 -# Enthalpy of formation: -5.8 kcal/mol - -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003 -# -Range: 0-200 - -Ferrite-Ca - CaFe2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 21.5217 - -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca -# Enthalpy of formation: -363.494 kcal/mol - -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002 -# -Range: 0-300 - -Ferrite-Cu - CuFe2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 10.3160 - -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu -# Enthalpy of formation: -965.178 kJ/mol - -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002 -# -Range: 0-300 - -Ferrite-Dicalcium - Ca2Fe2O5 +10.0000 H+ = + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O - log_k 56.8331 - -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium -# Enthalpy of formation: -2139.26 kJ/mol - -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002 -# -Range: 0-300 - -Ferrite-Mg - MgFe2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 21.0551 - -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg -# Enthalpy of formation: -1428.42 kJ/mol - -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002 -# -Range: 0-300 - -Ferrite-Zn - ZnFe2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 11.7342 - -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn -# Enthalpy of formation: -1169.29 kJ/mol - -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002 -# -Range: 0-300 - -Ferroselite - FeSe2 +0.5000 H2O = + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se-- - log_k -80.7998 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite -# Enthalpy of formation: -25 kcal/mol - -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002 -# -Range: 0-300 - -Ferrosilite - FeSiO3 +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2 - log_k 7.4471 - -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite -# Enthalpy of formation: -285.658 kcal/mol - -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005 -# -Range: 0-300 - -Fluorapatite - Ca5(PO4)3F +3.0000 H+ = + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++ - log_k -24.9940 - -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite -# Enthalpy of formation: -6836.12 kJ/mol - -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 -# -Range: 0-300 - -Fluorite - CaF2 = + 1.0000 Ca++ + 2.0000 F- - log_k -10.0370 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite -# Enthalpy of formation: -293 kcal/mol - -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 -# -Range: 0-300 - -Forsterite - Mg2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++ - log_k 27.8626 - -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite -# Enthalpy of formation: -520 kcal/mol - -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005 -# -Range: 0-300 - -Foshagite - Ca4Si3O9(OH)2:0.5H2O +8.0000 H+ = + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O - log_k 65.9210 - -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite -# Enthalpy of formation: -1438.27 kcal/mol - -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005 -# -Range: 0-300 - -Frankdicksonite - BaF2 = + 1.0000 Ba++ + 2.0000 F- - log_k -5.7600 - -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite -# Enthalpy of formation: 0 kcal/mol - -Freboldite - CoSe = + 1.0000 Co++ + 1.0000 Se-- - log_k -24.3358 - -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite -# Enthalpy of formation: -15.295 kcal/mol - -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001 -# -Range: 0-200 - -Ga - Ga +3.0000 H+ +0.7500 O2 = + 1.0000 Ga+++ + 1.5000 H2O - log_k 92.3567 - -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga -# Enthalpy of formation: 0 kJ/mol - -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004 -# -Range: 0-300 - -Galena - PbS +1.0000 H+ = + 1.0000 HS- + 1.0000 Pb++ - log_k -14.8544 - -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena -# Enthalpy of formation: -23.5 kcal/mol - -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001 -# -Range: 0-300 - -Gaylussite - CaNa2(CO3)2:5H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O - log_k 11.1641 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite -# Enthalpy of formation: 0 kcal/mol - -Gd - Gd +3.0000 H+ +0.7500 O2 = + 1.0000 Gd+++ + 1.5000 H2O - log_k 180.7573 - -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd -# Enthalpy of formation: 0 kJ/mol - -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005 -# -Range: 0-300 - -Gd(OH)3 - Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O - log_k 15.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Gd(OH)3(am) - Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O - log_k 17.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Gd2(CO3)3 - Gd2(CO3)3 +3.0000 H+ = + 2.0000 Gd+++ + 3.0000 HCO3- - log_k -3.7136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Gd2O3 - Gd2O3 +6.0000 H+ = + 2.0000 Gd+++ + 3.0000 H2O - log_k 53.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 -# Enthalpy of formation: 0 kcal/mol - -GdF3:.5H2O - GdF3:.5H2O = + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F- - log_k -16.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -GdPO4:10H2O - GdPO4:10H2O +1.0000 H+ = + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Gehlenite - Ca2Al2SiO7 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O - log_k 56.2997 - -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite -# Enthalpy of formation: -951.225 kcal/mol - -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002 -# -Range: 0-300 - -Gibbsite - Al(OH)3 +3.0000 H+ = + 1.0000 Al+++ + 3.0000 H2O - log_k 7.7560 - -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite -# Enthalpy of formation: -309.065 kcal/mol - -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002 -# -Range: 0-300 - -Gismondine - Ca2Al4Si4O16:9H2O +16.0000 H+ = + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O - log_k 41.7170 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine -# Enthalpy of formation: 0 kcal/mol - -Glauberite - Na2Ca(SO4)2 = + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4-- - log_k -5.4690 - -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite -# Enthalpy of formation: 0 kcal/mol - -Goethite - FeOOH +3.0000 H+ = + 1.0000 Fe+++ + 2.0000 H2O - log_k 0.5345 - -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite -# Enthalpy of formation: -559.328 kJ/mol - -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001 -# -Range: 0-200 - -Greenalite - Fe3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O - log_k 22.6701 - -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite -# Enthalpy of formation: -787.778 kcal/mol - -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005 -# -Range: 0-300 - -Grossular - Ca3Al2(SiO4)3 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 51.9228 - -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular -# Enthalpy of formation: -1582.74 kcal/mol - -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005 -# -Range: 0-300 - -Gypsum - CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O - log_k -4.4823 - -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum -# Enthalpy of formation: -2022.69 kJ/mol - -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001 -# -Range: 0-300 - -Gyrolite - Ca2Si3O7(OH)2:1.5H2O +4.0000 H+ = + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O - log_k 22.9099 - -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite -# Enthalpy of formation: -1176.55 kcal/mol - -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006 -# -Range: 0-300 - -HTcO4 - HTcO4 = + 1.0000 H+ + 1.0000 TcO4- - log_k 5.9566 - -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 -# Enthalpy of formation: -703.945 kJ/mol - -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001 -# -Range: 0-200 - -Haiweeite - Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+ = + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O - log_k -7.0413 - -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite -# Enthalpy of formation: 0 kcal/mol - -Halite - NaCl = + 1.0000 Cl- + 1.0000 Na+ - log_k 1.5855 - -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite -# Enthalpy of formation: -98.26 kcal/mol - -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001 -# -Range: 0-300 - -Hatrurite - Ca3SiO5 +6.0000 H+ = + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O - log_k 73.4056 - -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite -# Enthalpy of formation: -700.234 kcal/mol - -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004 -# -Range: 0-300 - -Hausmannite - Mn3O4 +8.0000 H+ = + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O - log_k 10.1598 - -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite -# Enthalpy of formation: -1387.83 kJ/mol - -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002 -# -Range: 0-300 - -Heazlewoodite - Ni3S2 +4.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++ - log_k 28.2477 - -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite -# Enthalpy of formation: -203.012 kJ/mol - -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002 -# -Range: 0-300 - -Hedenbergite - CaFe(SiO3)2 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2 - log_k 19.6060 - -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite -# Enthalpy of formation: -678.276 kcal/mol - -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005 -# -Range: 0-300 - -Hematite - Fe2O3 +6.0000 H+ = + 2.0000 Fe+++ + 3.0000 H2O - log_k 0.1086 - -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite -# Enthalpy of formation: -197.72 kcal/mol - -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002 -# -Range: 0-300 - -Hercynite - FeAl2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O - log_k 28.8484 - -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite -# Enthalpy of formation: -1966.45 kJ/mol - -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002 -# -Range: 0-300 - -Herzenbergite - SnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sn++ - log_k -15.5786 - -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite -# Enthalpy of formation: -25.464 kcal/mol - -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001 -# -Range: 0-300 - -Heulandite -# Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O - Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O - log_k 3.3506 - -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite -# Enthalpy of formation: -10594.5 kJ/mol - -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006 -# -Range: 0-300 - -Hexahydrite - MgSO4:6H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O - log_k -1.7268 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite -# Enthalpy of formation: 0 kcal/mol - -Hf(s) - Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O - log_k 189.9795 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf -# Enthalpy of formation: -0.003 kJ/mol - -HfB2 - HfB2 +2.7500 H+ +2.2500 H2O = + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4- - log_k 55.7691 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 -# Enthalpy of formation: -78.6 kJ/mol - -HfBr2 - HfBr2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br- - log_k 114.9446 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 -# Enthalpy of formation: -98 kJ/mol - -HfBr4 - HfBr4 = + 1.0000 Hf++++ + 4.0000 Br- - log_k 48.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 -# Enthalpy of formation: -183.1 kJ/mol - -HfC - HfC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++ - log_k 215.0827 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfC -# Enthalpy of formation: -54 kJ/mol - -HfCl2 - HfCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl- - log_k 109.1624 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 -# Enthalpy of formation: -125 kJ/mol - -HfCl4 - HfCl4 = + 1.0000 Hf++++ + 4.0000 Cl- - log_k 38.0919 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 -# Enthalpy of formation: -236.7 kJ/mol - -HfF2 - HfF2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F- - log_k 81.7647 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 -# Enthalpy of formation: -235 kJ/mol - -HfF4 - HfF4 = + 1.0000 Hf++++ + 4.0000 F- - log_k -19.2307 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 -# Enthalpy of formation: -461.4 kJ/mol - -HfI2 - HfI2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I- - log_k 117.4971 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 -# Enthalpy of formation: -65 kJ/mol - -HfI4 - HfI4 = + 1.0000 Hf++++ + 4.0000 I- - log_k 54.1798 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 -# Enthalpy of formation: -118 kJ/mol - -HfN - HfN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3 - log_k 69.4646 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfN -# Enthalpy of formation: -89.3 kJ/mol - -HfO2 - HfO2 +4.0000 H+ = + 1.0000 Hf++++ + 2.0000 H2O - log_k 1.1829 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 -# Enthalpy of formation: -267.1 kJ/mol - -HfS2 - HfS2 +2.0000 H+ = + 1.0000 Hf++++ + 2.0000 HS- - log_k -1.5845 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 -# Enthalpy of formation: -140 kJ/mol - -HfS3 - HfS3 +1.0000 H+ = + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2-- - log_k -18.9936 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 -# Enthalpy of formation: -149 kJ/mol - -Hg2SO4 - Hg2SO4 = + 1.0000 Hg2++ + 1.0000 SO4-- - log_k -6.1170 - -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 -# Enthalpy of formation: -743.09 kJ/mol - -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001 -# -Range: 0-200 - -Hg2SeO3 - Hg2SeO3 = + 1.0000 Hg2++ + 1.0000 SeO3-- - log_k -14.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 -# Enthalpy of formation: 0 kcal/mol - -HgSeO3 - HgSeO3 = + 1.0000 Hg++ + 1.0000 SeO3-- - log_k -13.8957 - -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 -# Enthalpy of formation: 0 kcal/mol - -Hillebrandite - Ca2SiO3(OH)2:0.17H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O - log_k 36.8190 - -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite -# Enthalpy of formation: -637.404 kcal/mol - -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005 -# -Range: 0-300 - -Hinsdalite - Al3PPbSO8(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k 9.8218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite -# Enthalpy of formation: 0 kcal/mol - -Ho - Ho +3.0000 H+ +0.7500 O2 = + 1.0000 Ho+++ + 1.5000 H2O - log_k 182.8097 - -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho -# Enthalpy of formation: 0 kJ/mol - -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002 -# -Range: 0-300 - -Ho(OH)3 - Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O - log_k 15.3852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Ho(OH)3(am) - Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O - log_k 17.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Ho2(CO3)3 - Ho2(CO3)3 +3.0000 H+ = + 2.0000 Ho+++ + 3.0000 HCO3- - log_k -2.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Ho2O3 - Ho2O3 +6.0000 H+ = + 2.0000 Ho+++ + 3.0000 H2O - log_k 47.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 -# Enthalpy of formation: 0 kcal/mol - -HoF3:.5H2O - HoF3:.5H2O = + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F- - log_k -16.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -HoPO4:10H2O - HoPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Hopeite - Zn3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O - log_k -10.6563 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite -# Enthalpy of formation: 0 kcal/mol - -Huntite - CaMg3(CO3)4 +4.0000 H+ = + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3- - log_k 10.3010 - -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite -# Enthalpy of formation: -1082.6 kcal/mol - -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002 -# -Range: 0-300 - -Hydroboracite - MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3 - log_k 20.3631 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite -# Enthalpy of formation: 0 kcal/mol - -Hydrocerussite - Pb3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++ - log_k 1.8477 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite -# Enthalpy of formation: 0 kcal/mol - -Hydromagnesite - Mg5(CO3)4(OH)2:4H2O +6.0000 H+ = + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O - log_k 30.8539 - -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite -# Enthalpy of formation: -1557.09 kcal/mol - -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002 -# -Range: 0-300 - -Hydrophilite - CaCl2 = + 1.0000 Ca++ + 2.0000 Cl- - log_k 11.7916 - -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite -# Enthalpy of formation: -795.788 kJ/mol - -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002 -# -Range: 0-300 - -Hydroxylapatite - Ca5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++ - log_k -3.0746 - -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite -# Enthalpy of formation: -6685.52 kJ/mol - -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002 -# -Range: 0-300 - -Hydrozincite - Zn5(OH)6(CO3)2 +8.0000 H+ = + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O - log_k 30.3076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite -# Enthalpy of formation: 0 kcal/mol - -I2 - I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- - log_k -24.8084 - -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 -# Enthalpy of formation: 0 kJ/mol - -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001 -# -Range: 0-300 - -Ice - H2O = + 1.0000 H2O - log_k 0.1387 - -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice -# Enthalpy of formation: -69.93 kcal/mol - -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001 -# -Range: 0-200 - -Illite - K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O - log_k 9.0260 - -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite -# Enthalpy of formation: -1394.71 kcal/mol - -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 -# -Range: 0-300 - -Ilmenite - FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4 - log_k 0.9046 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite -# Enthalpy of formation: -1236.65 kJ/mol - -In - In +3.0000 H+ +0.7500 O2 = + 1.0000 In+++ + 1.5000 H2O - log_k 81.6548 - -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In -# Enthalpy of formation: 0 kJ/mol - -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004 -# -Range: 0-300 - -Jadeite - NaAl(SiO3)2 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2 - log_k 8.3888 - -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite -# Enthalpy of formation: -722.116 kcal/mol - -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005 -# -Range: 0-300 - -Jarosite - KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -9.3706 - -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite -# Enthalpy of formation: -894.79 kcal/mol - -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002 -# -Range: 0-200 - -Jarosite-Na - NaFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -5.4482 - -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na -# Enthalpy of formation: 0 kcal/mol - -K - K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ - log_k 70.9861 - -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K -# Enthalpy of formation: 0 kJ/mol - -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002 -# -Range: 0-300 - -K-Feldspar - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar -# Enthalpy of formation: -949.188 kcal/mol - -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006 -# -Range: 0-300 - -K2CO3:1.5H2O - K2CO3:1.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+ - log_k 13.3785 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O -# Enthalpy of formation: 0 kcal/mol - -K2O - K2O +2.0000 H+ = + 1.0000 H2O + 2.0000 K+ - log_k 84.0405 - -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O -# Enthalpy of formation: -86.8 kcal/mol - -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002 -# -Range: 0-300 - -K2Se - K2Se = + 1.0000 Se-- + 2.0000 K+ - log_k 11.2925 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se -# Enthalpy of formation: -92 kcal/mol - -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001 -# -Range: 0-200 - -K2UO4 - K2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+ - log_k 33.8714 - -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 -# Enthalpy of formation: -1920.7 kJ/mol - -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002 -# -Range: 0-200 - -K3H(SO4)2 - K3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+ - log_k -3.6233 - -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 -# Enthalpy of formation: 0 kcal/mol - -K8H4(CO3)6:3H2O - K8H4(CO3)6:3H2O +2.0000 H+ = + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+ - log_k 27.7099 - -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O -# Enthalpy of formation: 0 kcal/mol - -KAl(SO4)2 - KAl(SO4)2 = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- - log_k 3.3647 - -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 -# Enthalpy of formation: -2470.29 kJ/mol - -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002 -# -Range: 0-300 - -KBr - KBr = + 1.0000 Br- + 1.0000 K+ - log_k 1.0691 - -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr -# Enthalpy of formation: -393.798 kJ/mol - -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000 -# -Range: 0-300 - -KMgCl3 - KMgCl3 = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- - log_k 21.2618 - -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 -# Enthalpy of formation: -1086.6 kJ/mol - -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001 -# -Range: 0-200 - -KMgCl3:2H2O - KMgCl3:2H2O = + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl- - log_k 13.9755 - -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O -# Enthalpy of formation: -1714.2 kJ/mol - -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001 -# -Range: 0-200 - -KNaCO3:6H2O - KNaCO3:6H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O - log_k 10.2593 - -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O -# Enthalpy of formation: 0 kcal/mol - -KTcO4 - KTcO4 = + 1.0000 K+ + 1.0000 TcO4- - log_k -2.2667 - -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 -# Enthalpy of formation: -1021.67 kJ/mol - -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005 -# -Range: 0-300 - -KUO2AsO4 - KUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++ - log_k -4.1741 - -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 -# Enthalpy of formation: 0 kcal/mol - -Kainite - KMgClSO4:3H2O = + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O - log_k -0.3114 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite -# Enthalpy of formation: 0 kcal/mol - -Kalicinite - KHCO3 = + 1.0000 HCO3- + 1.0000 K+ - log_k 0.2837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite -# Enthalpy of formation: 0 kcal/mol - -Kalsilite - KAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O - log_k 10.8987 - -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite -# Enthalpy of formation: -509.408 kcal/mol - -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005 -# -Range: 0-300 - -Kaolinite - Al2Si2O5(OH)4 +6.0000 H+ = + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O - log_k 6.8101 - -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite -# Enthalpy of formation: -982.221 kcal/mol - -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005 -# -Range: 0-300 - -Karelianite - V2O3 +6.0000 H+ = + 2.0000 V+++ + 3.0000 H2O - log_k 9.9424 - -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite -# Enthalpy of formation: -1218.98 kJ/mol - -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005 -# -Range: 0-300 - -Kasolite - Pb(UO2)SiO4:H2O +4.0000 H+ = + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O - log_k 7.2524 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite -# Enthalpy of formation: 0 kcal/mol - -Katoite - Ca3Al2H12O12 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O - log_k 78.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite -# Enthalpy of formation: 0 kcal/mol - -Kieserite - MgSO4:H2O = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4-- - log_k -0.2670 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite -# Enthalpy of formation: 0 kcal/mol - -Klockmannite - CuSe = + 1.0000 Cu++ + 1.0000 Se-- - log_k -41.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite -# Enthalpy of formation: -10 kcal/mol - -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002 -# -Range: 0-200 - -Krutaite - CuSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se-- - log_k -107.6901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite -# Enthalpy of formation: -11.5 kcal/mol - -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002 -# -Range: 0-200 - -Kyanite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 15.6740 - -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite -# Enthalpy of formation: -616.897 kcal/mol - -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002 -# -Range: 0-300 - -La - La +3.0000 H+ +0.7500 O2 = + 1.0000 La+++ + 1.5000 H2O - log_k 184.7155 - -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La -# Enthalpy of formation: 0 kJ/mol - -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002 -# -Range: 0-300 - -La(OH)3 - La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O - log_k 20.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 -# Enthalpy of formation: 0 kcal/mol - -La(OH)3(am) - La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O - log_k 23.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -La2(CO3)3:8H2O - La2(CO3)3:8H2O +3.0000 H+ = + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O - log_k -4.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O -# Enthalpy of formation: 0 kcal/mol - -La2O3 - La2O3 +6.0000 H+ = + 2.0000 La+++ + 3.0000 H2O - log_k 66.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 -# Enthalpy of formation: 0 kcal/mol - -LaCl3 - LaCl3 = + 1.0000 La+++ + 3.0000 Cl- - log_k 14.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 -# Enthalpy of formation: 0 kcal/mol - -LaCl3:7H2O - LaCl3:7H2O = + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O - log_k 4.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O -# Enthalpy of formation: 0 kcal/mol - -LaF3:.5H2O - LaF3:.5H2O = + 0.5000 H2O + 1.0000 La+++ + 3.0000 F- - log_k -18.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -LaPO4:10H2O - LaPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O - log_k -12.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Lammerite - Cu3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cu++ - log_k 1.5542 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite -# Enthalpy of formation: 0 kcal/mol -Lanarkite - Pb2(SO4)O +2.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++ - log_k -0.4692 - -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite -# Enthalpy of formation: -1171.59 kJ/mol - -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004 -# -Range: 0-200 - -Lansfordite - MgCO3:5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O - log_k 4.8409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite -# Enthalpy of formation: 0 kcal/mol - -Larnite - Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O - log_k 38.4665 - -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite -# Enthalpy of formation: -551.74 kcal/mol - -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004 -# -Range: 0-300 - -Laumontite - CaAl2Si4O12:4H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O - log_k 13.6667 - -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite -# Enthalpy of formation: -1728.66 kcal/mol - -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006 -# -Range: 0-300 - -Laurite - RuS2 = + 1.0000 Ru++ + 1.0000 S2-- - log_k -73.2649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite -# Enthalpy of formation: -199.586 kJ/mol - -Lawrencite - FeCl2 = + 1.0000 Fe++ + 2.0000 Cl- - log_k 9.0945 - -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite -# Enthalpy of formation: -341.65 kJ/mol - -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002 -# -Range: 0-300 - -Lawsonite - CaAl2Si2O7(OH)2:H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O - log_k 22.2132 - -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite -# Enthalpy of formation: -1158.1 kcal/mol - -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002 -# -Range: 0-300 - -Leonite - K2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O - log_k -4.1123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite -# Enthalpy of formation: 0 kcal/mol - -Li - Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ - log_k 72.7622 - -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li -# Enthalpy of formation: 0 kJ/mol - -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005 -# -Range: 0-300 - -Li2Se - Li2Se +1.5000 O2 = + 1.0000 SeO3-- + 2.0000 Li+ - log_k 102.8341 - -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se -# Enthalpy of formation: -96 kcal/mol - -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002 -# -Range: 0-200 - -Li2UO4 - Li2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+ - log_k 27.8421 - -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 -# Enthalpy of formation: -1968.2 kJ/mol - -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002 -# -Range: 0-200 - -LiUO2AsO4 - LiUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++ - log_k -0.7862 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 -# Enthalpy of formation: 0 kcal/mol - -Lime - CaO +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O - log_k 32.5761 - -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime -# Enthalpy of formation: -151.79 kcal/mol - -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002 -# -Range: 0-300 - -Linnaeite - Co3S4 +4.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS- - log_k -106.9017 - -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite -# Enthalpy of formation: -85.81 kcal/mol - -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002 -# -Range: 0-300 - -Litharge - PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ - log_k 12.6388 - -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge -# Enthalpy of formation: -219.006 kJ/mol - -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001 -# -Range: 0-200 - -Lopezite - K2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+ - log_k -17.4366 - -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite -# Enthalpy of formation: -493.003 kcal/mol - -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002 -# -Range: 0-200 - -Lu - Lu +3.0000 H+ +0.7500 O2 = + 1.0000 Lu+++ + 1.5000 H2O - log_k 181.3437 - -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu -# Enthalpy of formation: 0 kJ/mol - -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002 -# -Range: 0-300 - -Lu(OH)3 - Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O - log_k 14.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Lu(OH)3(am) - Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Lu2(CO3)3 - Lu2(CO3)3 +3.0000 H+ = + 2.0000 Lu+++ + 3.0000 HCO3- - log_k -2.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Lu2O3 - Lu2O3 +6.0000 H+ = + 2.0000 Lu+++ + 3.0000 H2O - log_k 45.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 -# Enthalpy of formation: 0 kcal/mol - -LuF3:.5H2O - LuF3:.5H2O = + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F- - log_k -15.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -LuPO4:10H2O - LuPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O - log_k -11.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Magnesiochromite - MgCr2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 21.6927 - -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite -# Enthalpy of formation: -1783.6 kJ/mol - -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002 -# -Range: 0-200 - -Magnesite - MgCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ - log_k 2.2936 - -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite -# Enthalpy of formation: -265.63 kcal/mol - -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002 -# -Range: 0-300 - -Magnetite - Fe3O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 10.4724 - -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite -# Enthalpy of formation: -267.25 kcal/mol - -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002 -# -Range: 0-300 - -Malachite - Cu2CO3(OH)2 +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O - log_k 5.9399 - -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite -# Enthalpy of formation: -251.9 kcal/mol - -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002 -# -Range: 0-300 - -Manganite - MnO(OH) +3.0000 H+ = + 1.0000 Mn+++ + 2.0000 H2O - log_k -0.1646 - -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite -# Enthalpy of formation: 0 kcal/mol - -Manganosite - MnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ - log_k 17.9240 - -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite -# Enthalpy of formation: -92.07 kcal/mol - -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002 -# -Range: 0-300 - -Margarite - CaAl4Si2O10(OH)2 +14.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O - log_k 41.0658 - -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite -# Enthalpy of formation: -1485.8 kcal/mol - -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002 -# -Range: 0-300 - -Massicot - PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ - log_k 12.8210 - -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot -# Enthalpy of formation: -217.31 kJ/mol - -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001 -# -Range: 0-200 - -Matlockite - PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ - log_k -9.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite -# Enthalpy of formation: 0 kcal/mol - -Maximum_Microcline - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline -# Enthalpy of formation: -949.188 kcal/mol - -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006 -# -Range: 0-300 - -Mayenite - Ca12Al14O33 +66.0000 H+ = + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O - log_k 494.2199 - -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite -# Enthalpy of formation: -4644 kcal/mol - -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003 -# -Range: 0-200 - -Melanterite - FeSO4:7H2O = + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.3490 - -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite -# Enthalpy of formation: -3014.48 kJ/mol - -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002 -# -Range: 0-300 - -Mercallite - KHSO4 = + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4-- - log_k -1.4389 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite -# Enthalpy of formation: 0 kcal/mol - -Merwinite - MgCa3(SiO4)2 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O - log_k 68.5140 - -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite -# Enthalpy of formation: -1090.8 kcal/mol - -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005 -# -Range: 0-300 - -Mesolite - Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+ = + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O - log_k 13.6191 - -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite -# Enthalpy of formation: -5947.05 kJ/mol - -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005 -# -Range: 0-300 - -Metacinnabar - HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ - log_k -38.5979 - -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar -# Enthalpy of formation: -11.8 kcal/mol - -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002 -# -Range: 0-300 - -Mg - Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ - log_k 122.5365 - -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg -# Enthalpy of formation: 0 kJ/mol - -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002 -# -Range: 0-300 - -Mg1.25SO4(OH)0.5:0.5H2O - Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++ - log_k 5.2600 - -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O -# Enthalpy of formation: -401.717 kcal/mol - -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002 -# -Range: 0-300 - -Mg1.5SO4(OH) - Mg1.5SO4(OH) +1.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++ - log_k 9.2551 - -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) -# Enthalpy of formation: -422.693 kcal/mol - -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002 -# -Range: 0-300 - -Mg2V2O7 - Mg2V2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4--- - log_k -30.9025 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 -# Enthalpy of formation: -2836.23 kJ/mol - -MgBr2 - MgBr2 = + 1.0000 Mg++ + 2.0000 Br- - log_k 28.5302 - -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 -# Enthalpy of formation: -124 kcal/mol - -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002 -# -Range: 0-300 - -MgBr2:6H2O - MgBr2:6H2O = + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O - log_k 5.1656 - -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O -# Enthalpy of formation: -2409.73 kJ/mol - -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001 -# -Range: 0-200 - -MgCl2:2H2O - MgCl2:2H2O = + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O - log_k 12.7763 - -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O -# Enthalpy of formation: -1279.71 kJ/mol - -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002 -# -Range: 0-300 - -MgCl2:4H2O - MgCl2:4H2O = + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O - log_k 7.3581 - -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O -# Enthalpy of formation: -1899.01 kJ/mol - -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002 -# -Range: 0-300 - -MgCl2:H2O - MgCl2:H2O = + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl- - log_k 16.1187 - -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O -# Enthalpy of formation: -966.631 kJ/mol - -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002 -# -Range: 0-300 - -MgOHCl - MgOHCl +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++ - log_k 15.9138 - -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl -# Enthalpy of formation: -191.2 kcal/mol - -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002 -# -Range: 0-300 - -MgSO4 - MgSO4 = + 1.0000 Mg++ + 1.0000 SO4-- - log_k 4.8781 - -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 -# Enthalpy of formation: -1284.92 kJ/mol - -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002 -# -Range: 0-300 - -MgSeO3 - MgSeO3 = + 1.0000 Mg++ + 1.0000 SeO3-- - log_k 1.7191 - -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 -# Enthalpy of formation: -215.15 kcal/mol - -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002 -# -Range: 0-300 - -MgSeO3:6H2O - MgSeO3:6H2O = + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O - log_k -3.4222 - -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O -# Enthalpy of formation: -645.771 kcal/mol - -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001 -# -Range: 0-200 - -MgUO4 - MgUO4 +4.0000 H+ = + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O - log_k 23.0023 - -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 -# Enthalpy of formation: -1857.3 kJ/mol - -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002 -# -Range: 0-300 - -MgV2O6 - MgV2O6 +2.0000 H2O = + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+ - log_k -45.8458 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 -# Enthalpy of formation: -2201.88 kJ/mol - -Millerite - NiS +1.0000 H+ = + 1.0000 HS- + 1.0000 Ni++ - log_k -8.0345 - -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite -# Enthalpy of formation: -82.171 kJ/mol - -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001 -# -Range: 0-300 - -Minium - Pb3O4 +8.0000 H+ = + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O - log_k 16.2585 - -delta_H 0 # Not possible to calculate enthalpy of reaction Minium -# Enthalpy of formation: -718.493 kJ/mol - -Minnesotaite - Fe3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2 - log_k 13.9805 - -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite -# Enthalpy of formation: -1153.37 kcal/mol - -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006 -# -Range: 0-300 - -Mirabilite - Na2SO4:10H2O = + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O - log_k -1.1398 - -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite -# Enthalpy of formation: -4328 kJ/mol - -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002 -# -Range: 0-200 - -Misenite - K8H6(SO4)7 = + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+ - log_k -11.0757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite -# Enthalpy of formation: 0 kcal/mol - -Mn - Mn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mn++ - log_k 82.9505 - -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn -# Enthalpy of formation: 0 kJ/mol - -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002 -# -Range: 0-300 - -Mn(OH)2(am) - Mn(OH)2 +2.0000 H+ = + 1.0000 Mn++ + 2.0000 H2O - log_k 15.3102 - -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) -# Enthalpy of formation: -695.096 kJ/mol - -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002 -# -Range: 0-200 - -Mn(OH)3 - Mn(OH)3 +3.0000 H+ = + 1.0000 Mn+++ + 3.0000 H2O - log_k 6.3412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Mn3(PO4)2 - Mn3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Mn++ - log_k 0.8167 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -MnCl2:2H2O - MnCl2:2H2O = + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O - log_k 4.0067 - -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O -# Enthalpy of formation: -1092.01 kJ/mol - -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001 -# -Range: 0-200 - -MnCl2:4H2O - MnCl2:4H2O = + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O - log_k 2.7563 - -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O -# Enthalpy of formation: -1687.41 kJ/mol - -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001 -# -Range: 0-200 - -MnCl2:H2O - MnCl2:H2O = + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl- - log_k 5.5517 - -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O -# Enthalpy of formation: -789.793 kJ/mol - -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001 -# -Range: 0-200 - -MnHPO4 - MnHPO4 = + 1.0000 HPO4-- + 1.0000 Mn++ - log_k -12.9470 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 -# Enthalpy of formation: 0 kcal/mol - -MnO2(gamma) - MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- - log_k -16.1261 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) -# Enthalpy of formation: 0 kcal/mol - -MnSO4 - MnSO4 = + 1.0000 Mn++ + 1.0000 SO4-- - log_k 2.6561 - -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 -# Enthalpy of formation: -1065.33 kJ/mol - -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002 -# -Range: 0-300 - -MnSe - MnSe = + 1.0000 Mn++ + 1.0000 Se-- - log_k -10.6848 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe -# Enthalpy of formation: -37 kcal/mol - -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001 -# -Range: 0-300 - -MnSeO3 - MnSeO3 = + 1.0000 Mn++ + 1.0000 SeO3-- - log_k -7.2700 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 -# Enthalpy of formation: 0 kcal/mol - -MnSeO3:2H2O - MnSeO3:2H2O = + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -6.3219 - -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O -# Enthalpy of formation: -314.423 kcal/mol - -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000 -# -Range: 0-200 - -MnV2O6 - MnV2O6 +2.0000 H2O = + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+ - log_k -52.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 -# Enthalpy of formation: -447.9 kcal/mol - -Mo - Mo +1.5000 O2 +1.0000 H2O = + 1.0000 MoO4-- + 2.0000 H+ - log_k 109.3230 - -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo -# Enthalpy of formation: 0 kJ/mol - -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005 -# -Range: 0-300 - -MoSe2 - MoSe2 +3.0000 H2O +0.5000 O2 = + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+ - log_k -55.1079 - -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 -# Enthalpy of formation: -47 kcal/mol - -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002 -# -Range: 0-200 - -Modderite - CoAs +3.0000 H+ = + 1.0000 AsH3 + 1.0000 Co+++ - log_k -49.5512 - -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite -# Enthalpy of formation: -12.208 kcal/mol - -Molysite - FeCl3 = + 1.0000 Fe+++ + 3.0000 Cl- - log_k 13.5517 - -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite -# Enthalpy of formation: -399.24 kJ/mol - -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002 -# -Range: 0-300 - -Monohydrocalcite - CaCO3:H2O +1.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3- - log_k 2.6824 - -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite -# Enthalpy of formation: -1498.29 kJ/mol - -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001 -# -Range: 0-200 - -Monteponite - CdO +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O - log_k 15.0972 - -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite -# Enthalpy of formation: -258.35 kJ/mol - -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002 -# -Range: 0-200 - -Monticellite - CaMgSiO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O - log_k 29.5852 - -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite -# Enthalpy of formation: -540.8 kcal/mol - -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002 -# -Range: 0-300 - -Montmor-Ca - Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.4952 - -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca -# Enthalpy of formation: -1361.5 kcal/mol - -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006 -# -Range: 0-300 - -Montmor-Cs - Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 1.9913 - -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs -# Enthalpy of formation: -1363.52 kcal/mol - -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006 -# -Range: 0-300 - -Montmor-K - K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.1423 - -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K -# Enthalpy of formation: -1362.83 kcal/mol - -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006 -# -Range: 0-300 - -Montmor-Mg - Mg.495Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.3879 - -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg -# Enthalpy of formation: -1357.87 kcal/mol - -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006 -# -Range: 0-300 - -Montmor-Na - Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.4844 - -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na -# Enthalpy of formation: -1360.69 kcal/mol - -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006 -# -Range: 0-300 - -Montroydite - HgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Hg++ - log_k 2.4486 - -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite -# Enthalpy of formation: -90.79 kJ/mol - -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001 -# -Range: 0-300 - -Mordenite - Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O - log_k -5.1969 - -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite -# Enthalpy of formation: -6736.64 kJ/mol - -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006 -# -Range: 0-300 - -Mordenite-dehy - Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2 - log_k 9.9318 - -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy -# Enthalpy of formation: -5642.44 kJ/mol - -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006 -# -Range: 0-300 - -Morenosite - NiSO4:7H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.0140 - -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite -# Enthalpy of formation: -2976.46 kJ/mol - -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002 -# -Range: 0-300 - -Muscovite - KAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O - log_k 13.5858 - -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite -# Enthalpy of formation: -1427.41 kcal/mol - -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005 -# -Range: 0-300 - -NH4HSe - NH4HSe = + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+ - log_k -22.0531 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe -# Enthalpy of formation: -133.041 kJ/mol - -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001 -# -Range: 0-200 -Na - Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ - log_k 67.3804 - -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na -# Enthalpy of formation: 0 kJ/mol - -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004 -# -Range: 0-300 - -Na2CO3 - Na2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ - log_k 11.1822 - -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 -# Enthalpy of formation: -1130.68 kJ/mol - -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002 -# -Range: 0-300 - -Na2CO3:7H2O - Na2CO3:7H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O - log_k 9.9459 - -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O -# Enthalpy of formation: -3199.19 kJ/mol - -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002 -# -Range: 0-200 - -Na2Cr2O7 - Na2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+ - log_k -10.1597 - -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 -# Enthalpy of formation: -473 kcal/mol - -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001 -# -Range: 0-200 - -Na2CrO4 - Na2CrO4 = + 1.0000 CrO4-- + 2.0000 Na+ - log_k 2.9103 - -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 -# Enthalpy of formation: -320.8 kcal/mol - -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Na2O - Na2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ - log_k 67.4269 - -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O -# Enthalpy of formation: -99.14 kcal/mol - -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002 -# -Range: 0-300 - -Na2Se - Na2Se = + 1.0000 Se-- + 2.0000 Na+ - log_k 11.8352 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se -# Enthalpy of formation: -81.9 kcal/mol - -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Na2Se2 - Na2Se2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se-- - log_k -61.3466 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 -# Enthalpy of formation: -92.8 kcal/mol - -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002 -# -Range: 0-200 - -Na2SiO3 - Na2SiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+ - log_k 22.2418 - -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 -# Enthalpy of formation: -373.19 kcal/mol - -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005 -# -Range: 0-300 - -Na2U2O7 - Na2U2O7 +6.0000 H+ = + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O - log_k 22.5917 - -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 -# Enthalpy of formation: -3203.8 kJ/mol - -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002 -# -Range: 0-300 - -Na2UO4(alpha) - Na2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+ - log_k 30.0231 - -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) -# Enthalpy of formation: -1897.7 kJ/mol - -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002 -# -Range: 0-300 - -Na3H(SO4)2 - Na3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+ - log_k -0.8906 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 -# Enthalpy of formation: 0 kcal/mol - -Na3UO4 - Na3UO4 +4.0000 H+ = + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+ - log_k 56.2574 - -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 -# Enthalpy of formation: -2024 kJ/mol - -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002 -# -Range: 0-300 - -Na4Ca(SO4)3:2H2O - Na4Ca(SO4)3:2H2O = + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+ - log_k -5.8938 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O -# Enthalpy of formation: 0 kcal/mol - -Na4SiO4 - Na4SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+ - log_k 70.6449 - -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 -# Enthalpy of formation: -497.8 kcal/mol - -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005 -# -Range: 0-300 - -Na4UO2(CO3)3 - Na4UO2(CO3)3 +3.0000 H+ = + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+ - log_k 4.0395 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Na6Si2O7 - Na6Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+ - log_k 101.6199 - -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 -# Enthalpy of formation: -856.3 kcal/mol - -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006 -# -Range: 0-300 - -NaBr - NaBr = + 1.0000 Br- + 1.0000 Na+ - log_k 2.9739 - -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr -# Enthalpy of formation: -361.062 kJ/mol - -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001 -# -Range: 0-300 - -NaBr:2H2O - NaBr:2H2O = + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O - log_k 2.1040 - -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O -# Enthalpy of formation: -951.968 kJ/mol - -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001 -# -Range: 0-200 - -NaFeO2 - NaFeO2 +4.0000 H+ = + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O - log_k 19.8899 - -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 -# Enthalpy of formation: -698.218 kJ/mol - -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002 -# -Range: 0-200 - -NaNpO2CO3:3.5H2O - NaNpO2CO3:3.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O - log_k -1.2342 - -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O -# Enthalpy of formation: -2935.76 kJ/mol - -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001 -# -Range: 0-300 - -NaTcO4 - NaTcO4 = + 1.0000 Na+ + 1.0000 TcO4- - log_k 1.5208 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 -# Enthalpy of formation: 0 kcal/mol - -NaUO3 - NaUO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+ - log_k 8.3371 - -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 -# Enthalpy of formation: -1494.9 kJ/mol - -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001 -# -Range: 0-300 - -Nahcolite - NaHCO3 = + 1.0000 HCO3- + 1.0000 Na+ - log_k -0.1118 - -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite -# Enthalpy of formation: -226.4 kcal/mol - -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001 -# -Range: 0-300 - -Nantokite - CuCl = + 1.0000 Cl- + 1.0000 Cu+ - log_k -6.7623 - -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite -# Enthalpy of formation: -137.329 kJ/mol - -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001 -# -Range: 0-200 - -Natrolite - Na2Al2Si3O10:2H2O +8.0000 H+ = + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O - log_k 18.5204 - -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite -# Enthalpy of formation: -5718.56 kJ/mol - -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005 -# -Range: 0-300 - -Natron - Na2CO3:10H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O - log_k 9.6102 - -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron -# Enthalpy of formation: -4079.39 kJ/mol - -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001 -# -Range: 0-300 - -Natrosilite - Na2Si2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2 - log_k 18.1337 - -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite -# Enthalpy of formation: -590.36 kcal/mol - -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006 -# -Range: 0-300 - -Naumannite - Ag2Se = + 1.0000 Se-- + 2.0000 Ag+ - log_k -57.4427 - -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite -# Enthalpy of formation: -37.441 kJ/mol - -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002 -# -Range: 0-300 - -Nd - Nd +3.0000 H+ +0.7500 O2 = + 1.0000 Nd+++ + 1.5000 H2O - log_k 182.2233 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd -# Enthalpy of formation: 0 kJ/mol - -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005 -# -Range: 0-300 - -Nd(OH)3 - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 18.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Nd(OH)3(am) - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 20.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Nd(OH)3(c) - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 15.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) -# Enthalpy of formation: 0 kcal/mol - -Nd2(CO3)3 - Nd2(CO3)3 +3.0000 H+ = + 2.0000 Nd+++ + 3.0000 HCO3- - log_k -3.6636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Nd2O3 - Nd2O3 +6.0000 H+ = + 2.0000 Nd+++ + 3.0000 H2O - log_k 58.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 -# Enthalpy of formation: 0 kcal/mol - -NdF3:.5H2O - NdF3:.5H2O = + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F- - log_k -18.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -NdOHCO3 - NdOHCO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++ - log_k 2.8239 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 -# Enthalpy of formation: 0 kcal/mol - -NdPO4:10H2O - NdPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Nepheline - NaAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O - log_k 13.8006 - -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline -# Enthalpy of formation: -500.241 kcal/mol - -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005 -# -Range: 0-300 - -Nesquehonite - MgCO3:3H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O - log_k 4.9955 - -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite -# Enthalpy of formation: -472.576 kcal/mol - -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006 -# -Range: 0-300 - -Ni - Ni +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ni++ - log_k 50.9914 - -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni -# Enthalpy of formation: 0 kcal/mol - -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002 -# -Range: 0-300 - -Ni(OH)2 - Ni(OH)2 +2.0000 H+ = + 1.0000 Ni++ + 2.0000 H2O - log_k 12.7485 - -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 -# Enthalpy of formation: -529.998 kJ/mol - -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002 -# -Range: 0-200 - -Ni2P2O7 - Ni2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 Ni++ - log_k -8.8991 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 -# Enthalpy of formation: 0 kcal/mol - -Ni2SiO4 - Ni2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++ - log_k 14.3416 - -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 -# Enthalpy of formation: -341.705 kcal/mol - -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005 -# -Range: 0-300 - -Ni3(PO4)2 - Ni3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ni++ - log_k -6.6414 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -NiCO3 - NiCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Ni++ - log_k 3.5118 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 -# Enthalpy of formation: 0 kcal/mol - -NiCl2 - NiCl2 = + 1.0000 Ni++ + 2.0000 Cl- - log_k 8.6113 - -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 -# Enthalpy of formation: -305.336 kJ/mol - -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001 -# -Range: 0-200 - -NiCl2:2H2O - NiCl2:2H2O = + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O - log_k 3.9327 - -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O -# Enthalpy of formation: -922.135 kJ/mol - -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001 -# -Range: 0-200 - -NiCl2:4H2O - NiCl2:4H2O = + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O - log_k 3.8561 - -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O -# Enthalpy of formation: -1516.05 kJ/mol - -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001 -# -Range: 0-200 - -NiF2 - NiF2 = + 1.0000 Ni++ + 2.0000 F- - log_k 0.8772 - -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 -# Enthalpy of formation: -651.525 kJ/mol - -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002 -# -Range: 0-300 - -NiF2:4H2O - NiF2:4H2O = + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O - log_k -4.0588 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O -# Enthalpy of formation: 0 kcal/mol - -NiSO4 - NiSO4 = + 1.0000 Ni++ + 1.0000 SO4-- - log_k 5.3197 - -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 -# Enthalpy of formation: -873.066 kJ/mol - -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002 -# -Range: 0-300 - -NiSO4:6H2O(alpha) - NiSO4:6H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O - log_k -2.0072 - -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) -# Enthalpy of formation: -2682.99 kJ/mol - -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001 -# -Range: 0-200 - -Nickelbischofite - NiCl2:6H2O = + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O - log_k 3.1681 - -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite -# Enthalpy of formation: -2103.23 kJ/mol - -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001 -# -Range: 0-200 - -Ningyoite - CaUP2O8:2H2O +2.0000 H+ = + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4-- - log_k -29.7931 - -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite -# Enthalpy of formation: -1016.65 kcal/mol - -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001 -# -Range: 0-200 - -Niter - KNO3 = + 1.0000 K+ + 1.0000 NO3- - log_k -0.2061 - -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter -# Enthalpy of formation: -494.46 kJ/mol - -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000 -# -Range: 0-300 - -Nitrobarite - Ba(NO3)2 = + 1.0000 Ba++ + 2.0000 NO3- - log_k -2.4523 - -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite -# Enthalpy of formation: -992.082 kJ/mol - -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001 -# -Range: 0-300 - -Nontronite-Ca - Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.5822 - -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca -# Enthalpy of formation: -1166.7 kcal/mol - -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006 -# -Range: 0-300 - -Nontronite-Cs - Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 5.7975 - -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs -# Enthalpy of formation: -1168.54 kcal/mol - -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006 -# -Range: 0-300 - -Nontronite-H - H.33Fe2Al.33Si3.67H2O12 +6.9900 H+ = + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -12.5401 - -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H -# Enthalpy of formation: -1147.12 kcal/mol - -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006 -# -Range: 0-300 - -Nontronite-K - K.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.8648 - -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K -# Enthalpy of formation: -1167.93 kcal/mol - -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006 -# -Range: 0-300 - -Nontronite-Mg - Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.6200 - -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg -# Enthalpy of formation: -1162.93 kcal/mol - -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006 -# -Range: 0-300 - -Nontronite-Na - Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.5263 - -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na -# Enthalpy of formation: -1165.8 kcal/mol - -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006 -# -Range: 0-300 - -Np - Np +4.0000 H+ +1.0000 O2 = + 1.0000 Np++++ + 2.0000 H2O - log_k 174.1077 - -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np -# Enthalpy of formation: 0 kJ/mol - -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002 -# -Range: 0-300 - -Np(HPO4)2 - Np(HPO4)2 = + 1.0000 Np++++ + 2.0000 HPO4-- - log_k -30.9786 - -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 -# Enthalpy of formation: -3121.54 kJ/mol - -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002 -# -Range: 0-300 - -Np(OH)4 - Np(OH)4 +4.0000 H+ = + 1.0000 Np++++ + 4.0000 H2O - log_k 0.8103 - -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 -# Enthalpy of formation: -1620.86 kJ/mol - -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002 -# -Range: 0-300 - -Np2O5 - Np2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 NpO2+ - log_k 9.5000 - -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 -# Enthalpy of formation: -513.232 kcal/mol - -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003 -# -Range: 25-150 - -NpO2 - NpO2 +4.0000 H+ = + 1.0000 Np++++ + 2.0000 H2O - log_k -7.8026 - -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 -# Enthalpy of formation: -1074.07 kJ/mol - -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001 -# -Range: 0-300 - -NpO2(OH)2 - NpO2(OH)2 +2.0000 H+ = + 1.0000 NpO2++ + 2.0000 H2O - log_k 5.9851 - -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 -# Enthalpy of formation: -1377.16 kJ/mol - -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001 -# -Range: 0-300 - -NpO2OH(am) - NpO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 NpO2+ - log_k 4.2364 - -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) -# Enthalpy of formation: -1224.16 kJ/mol - -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001 -# -Range: 0-300 - -Okenite - CaSi2O4(OH)2:H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O - log_k 10.3816 - -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite -# Enthalpy of formation: -749.641 kcal/mol - -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006 -# -Range: 0-300 - -Orpiment - As2S3 +6.0000 H2O = + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+ - log_k -79.4159 - -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment -# Enthalpy of formation: -169.423 kJ/mol - -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002 -# -Range: 0-300 - -Otavite - CdCO3 +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HCO3- - log_k -1.7712 - -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite -# Enthalpy of formation: 0 kcal/mol - -Ottemannite - Sn2S3 +3.0000 H+ = + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS- - log_k -46.2679 - -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite -# Enthalpy of formation: -63 kcal/mol - -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002 -# -Range: 0-200 - -Oxychloride-Mg - Mg2Cl(OH)3:4H2O +3.0000 H+ = + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O - log_k 25.8319 - -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg -# Enthalpy of formation: 0 kcal/mol - -P - P +1.5000 H2O +1.2500 O2 = + 1.0000 HPO4-- + 2.0000 H+ - log_k 132.1032 - -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P -# Enthalpy of formation: 0 kJ/mol - -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002 -# -Range: 0-300 - -Paragonite - NaAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O - log_k 17.5220 - -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite -# Enthalpy of formation: -1416.96 kcal/mol - -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005 -# -Range: 0-300 - -Paralaurionite - PbClOH +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++ - log_k 0.2035 - -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite -# Enthalpy of formation: -460.417 kJ/mol - -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000 -# -Range: 0-200 - -Pargasite - NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+ = + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O - log_k 101.9939 - -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite -# Enthalpy of formation: -3016.62 kcal/mol - -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006 -# -Range: 0-300 - -Parsonsite - Pb2UO2(PO4)2:2H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++ - log_k -27.7911 - -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite -# Enthalpy of formation: 0 kcal/mol - -Pb - Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ - log_k 47.1871 - -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb -# Enthalpy of formation: 0 kJ/mol - -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002 -# -Range: 0-300 - -Pb(H2PO4)2 - Pb(H2PO4)2 = + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4-- - log_k -9.8400 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Pb(IO3)2 - Pb(IO3)2 = + 1.0000 Pb++ + 2.0000 IO3- - log_k -12.5173 - -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 -# Enthalpy of formation: -495.525 kJ/mol - -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001 -# -Range: 0-200 - -Pb(N3)2(mono) - Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- - log_k -8.3583 - -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) -# Enthalpy of formation: 478.251 kJ/mol - -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002 -# -Range: 0-200 - -Pb(N3)2(orth) - Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- - log_k -8.7963 - -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) -# Enthalpy of formation: 476.139 kJ/mol - -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002 -# -Range: 0-200 - -Pb(Thiocyanate)2 - Pb(Thiocyanate)2 = + 1.0000 Pb++ + 2.0000 Thiocyanate- - log_k -0.0910 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 -# Enthalpy of formation: 151.212 kJ/mol - -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005 -# -Range: 0-200 - -Pb2Cl2CO3 - Pb2Cl2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ - log_k -9.6180 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 -# Enthalpy of formation: 0 kcal/mol - -Pb2Cl5NH4 - Pb2Cl5NH4 = + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl- - log_k -19.6100 - -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 -# Enthalpy of formation: -1034.51 kJ/mol - -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002 -# -Range: 0-200 - -Pb2O(N3)2 - Pb2O(N3)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++ - log_k -13.7066 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 -# Enthalpy of formation: 0 kcal/mol - -Pb2SiO4 - Pb2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++ - log_k 18.0370 - -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 -# Enthalpy of formation: -1363.55 kJ/mol - -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001 -# -Range: 0-200 - -Pb3(PO4)2 - Pb3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Pb++ - log_k -19.9744 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Pb3SO6 - Pb3SO6 +4.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++ - log_k 10.5981 - -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 -# Enthalpy of formation: -1399.17 kJ/mol - -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001 -# -Range: 0-200 - -Pb4Cl2(OH)6 - Pb4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O - log_k 17.2793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 -# Enthalpy of formation: 0 kcal/mol - -Pb4O(PO4)2 - Pb4O(PO4)2 +4.0000 H+ = + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++ - log_k -12.5727 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Pb4SO7 - Pb4SO7 +6.0000 H+ = + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++ - log_k 21.7354 - -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 -# Enthalpy of formation: -1626.87 kJ/mol - -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002 -# -Range: 0-200 - -PbBr2 - PbBr2 = + 1.0000 Pb++ + 2.0000 Br- - log_k -5.2413 - -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 -# Enthalpy of formation: -278.47 kJ/mol - -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001 -# -Range: 0-200 - -PbBrF - PbBrF = + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++ - log_k -8.0418 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF -# Enthalpy of formation: 0 kcal/mol - -PbCO3.PbO - PbCO3.PbO +3.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++ - log_k 9.6711 - -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO -# Enthalpy of formation: -918.502 kJ/mol - -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001 -# -Range: 0-200 - -PbF2 - PbF2 = + 1.0000 Pb++ + 2.0000 F- - log_k -5.2047 - -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 -# Enthalpy of formation: -663.937 kJ/mol - -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001 -# -Range: 0-300 - -PbFCl - PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ - log_k -8.9820 - -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl -# Enthalpy of formation: -534.692 kJ/mol - -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001 -# -Range: 0-200 - -PbHPO4 - PbHPO4 = + 1.0000 HPO4-- + 1.0000 Pb++ - log_k -15.7275 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 -# Enthalpy of formation: 0 kcal/mol - -PbI2 - PbI2 = + 1.0000 Pb++ + 2.0000 I- - log_k -8.0418 - -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 -# Enthalpy of formation: -175.456 kJ/mol - -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -PbSO4(NH3)2 - PbSO4(NH3)2 = + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3 - log_k -2.0213 - -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 -# Enthalpy of formation: -1099.64 kJ/mol - -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001 -# -Range: 0-200 - -PbSO4(NH3)4 - PbSO4(NH3)4 = + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3 - log_k 1.5024 - -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 -# Enthalpy of formation: -1265.18 kJ/mol - -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000 -# -Range: 0-200 - -PbSeO4 - PbSeO4 = + 1.0000 Pb++ + 1.0000 SeO4-- - log_k -6.9372 - -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 -# Enthalpy of formation: -609.125 kJ/mol - -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001 -# -Range: 0-200 - -Pd - Pd +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pd++ - log_k 12.0688 - -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd -# Enthalpy of formation: 0 kcal/mol - -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002 -# -Range: 0-300 - -PdO - PdO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pd++ - log_k 0.0643 - -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO -# Enthalpy of formation: -20.4 kcal/mol - -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001 -# -Range: 0-300 - -Penroseite - NiSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se-- - log_k -98.8004 - -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite -# Enthalpy of formation: -26 kcal/mol - -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002 -# -Range: 0-300 - -Pentahydrite - MgSO4:5H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O - log_k -1.3872 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite -# Enthalpy of formation: 0 kcal/mol - -Periclase - MgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ - log_k 21.3354 - -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase -# Enthalpy of formation: -143.8 kcal/mol - -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002 -# -Range: 0-300 - -Petalite - LiAlSi4O10 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2 - log_k -3.8153 - -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite -# Enthalpy of formation: -4886.15 kJ/mol - -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006 -# -Range: 0-300 - -Phlogopite - KAlMg3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O - log_k 37.4400 - -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite -# Enthalpy of formation: -1488.07 kcal/mol - -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005 -# -Range: 0-300 - -Phosgenite - Pb2(CO3)Cl2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ - log_k -9.6355 - -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite -# Enthalpy of formation: -1071.34 kJ/mol - -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001 -# -Range: 0-200 - -Picromerite - K2Mg(SO4)2:6H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O - log_k -4.4396 - -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite -# Enthalpy of formation: 0 kcal/mol - -Pirssonite - Na2Ca(CO3)2:2H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+ - log_k 11.3230 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite -# Enthalpy of formation: 0 kcal/mol - -Plattnerite - PbO2 +4.0000 H+ = + 1.0000 Pb++++ + 2.0000 H2O - log_k -7.9661 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite -# Enthalpy of formation: -277.363 kJ/mol - -Plumbogummite - PbAl3(PO4)2(OH)5:H2O +7.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k -8.1463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite -# Enthalpy of formation: 0 kcal/mol - -Pm - Pm +3.0000 H+ +0.7500 O2 = + 1.0000 Pm+++ + 1.5000 H2O - log_k 180.6737 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm -# Enthalpy of formation: 0 kcal/mol - -Pm(OH)3 - Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O - log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Pm(OH)3(am) - Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O - log_k 18.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Pm2(CO3)3 - Pm2(CO3)3 +3.0000 H+ = + 2.0000 Pm+++ + 3.0000 HCO3- - log_k -3.5636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Pm2O3 - Pm2O3 +6.0000 H+ = + 2.0000 Pm+++ + 3.0000 H2O - log_k 48.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 -# Enthalpy of formation: 0 kcal/mol - -PmF3:.5H2O - PmF3:.5H2O = + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F- - log_k -18.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -PmPO4:10H2O - PmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Polydymite - Ni3S4 +2.0000 H+ = + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++ - log_k -48.9062 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite -# Enthalpy of formation: -78.014 kcal/mol - -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002 -# -Range: 0-200 - -Polyhalite - K2MgCa2(SO4)4:2H2O = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4-- - log_k -14.3124 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite -# Enthalpy of formation: 0 kcal/mol - -Portlandite - Ca(OH)2 +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O - log_k 22.5552 - -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite -# Enthalpy of formation: -986.074 kJ/mol - -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002 -# -Range: 0-300 - -Pr - Pr +3.0000 H+ +0.7500 O2 = + 1.0000 Pr+++ + 1.5000 H2O - log_k 183.6893 - -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr -# Enthalpy of formation: 0 kJ/mol - -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006 -# -Range: 0-300 - -Pr(OH)3 - Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O - log_k 19.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Pr(OH)3(am) - Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O - log_k 21.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Pr2(CO3)3 - Pr2(CO3)3 +3.0000 H+ = + 2.0000 Pr+++ + 3.0000 HCO3- - log_k -3.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Pr2O3 - Pr2O3 +6.0000 H+ = + 2.0000 Pr+++ + 3.0000 H2O - log_k 61.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 -# Enthalpy of formation: 0 kcal/mol - -PrF3:.5H2O - PrF3:.5H2O = + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F- - log_k -18.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -PrPO4:10H2O - PrPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O - log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Prehnite - Ca2Al2Si3O10(OH)2 +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 32.9305 - -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite -# Enthalpy of formation: -1481.65 kcal/mol - -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005 -# -Range: 0-300 - -Przhevalskite - Pb(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -20.0403 - -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite -# Enthalpy of formation: -1087.51 kcal/mol - -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001 -# -Range: 0-200 - -Pseudowollastonite - CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 - log_k 13.9997 - -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite -# Enthalpy of formation: -388.9 kcal/mol - -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005 -# -Range: 0-300 - -Pu - Pu +4.0000 H+ +1.0000 O2 = + 1.0000 Pu++++ + 2.0000 H2O - log_k 170.3761 - -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu -# Enthalpy of formation: 0 kJ/mol - -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005 -# -Range: 0-300 - -Pu(HPO4)2 - Pu(HPO4)2 = + 1.0000 Pu++++ + 2.0000 HPO4-- - log_k -27.7025 - -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 -# Enthalpy of formation: -3086.61 kJ/mol - -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002 -# -Range: 0-300 - -Pu(OH)3 - Pu(OH)3 +3.0000 H+ = + 1.0000 Pu+++ + 3.0000 H2O - log_k 22.4499 - -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 -# Enthalpy of formation: -1301 kJ/mol - -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002 -# -Range: 0-300 - -Pu(OH)4 - Pu(OH)4 +4.0000 H+ = + 1.0000 Pu++++ + 4.0000 H2O - log_k 0.7578 - -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 -# Enthalpy of formation: -1610.59 kJ/mol - -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002 -# -Range: 0-300 - -Pu2O3 - Pu2O3 +6.0000 H+ = + 2.0000 Pu+++ + 3.0000 H2O - log_k 48.1332 - -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 -# Enthalpy of formation: -1680.36 kJ/mol - -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002 -# -Range: 0-300 - -PuF3 - PuF3 = + 1.0000 Pu+++ + 3.0000 F- - log_k -10.1872 - -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 -# Enthalpy of formation: -1551.33 kJ/mol - -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002 -# -Range: 0-300 - -PuF4 - PuF4 = + 1.0000 Pu++++ + 4.0000 F- - log_k -13.2091 - -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 -# Enthalpy of formation: -1777.24 kJ/mol - -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002 -# -Range: 0-300 - -PuO2 - PuO2 +4.0000 H+ = + 1.0000 Pu++++ + 2.0000 H2O - log_k -7.3646 - -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 -# Enthalpy of formation: -1055.69 kJ/mol - -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001 -# -Range: 0-300 - -PuO2(OH)2 - PuO2(OH)2 +2.0000 H+ = + 1.0000 PuO2++ + 2.0000 H2O - log_k 3.5499 - -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 -# Enthalpy of formation: -1357.52 kJ/mol - -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001 -# -Range: 0-300 - -PuO2HPO4 - PuO2HPO4 = + 1.0000 HPO4-- + 1.0000 PuO2++ - log_k -12.6074 - -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 -# Enthalpy of formation: -2103.55 kJ/mol - -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001 -# -Range: 0-300 - -PuO2OH(am) - PuO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 PuO2+ - log_k 5.4628 - -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) -# Enthalpy of formation: -1157.53 kJ/mol - -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001 -# -Range: 0-300 - -Pyrite - FeS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS- - log_k -24.6534 - -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite -# Enthalpy of formation: -41 kcal/mol - -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000 -# -Range: 0-300 - -Pyrolusite - MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- - log_k -17.6439 - -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite -# Enthalpy of formation: -520.031 kJ/mol - -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001 -# -Range: 0-300 - -Pyromorphite - Pb5(PO4)3Cl +3.0000 H+ = + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++ - log_k -47.8954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite -# Enthalpy of formation: 0 kcal/mol - -Pyromorphite-OH - Pb5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++ - log_k -26.2653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH -# Enthalpy of formation: 0 kcal/mol - -Pyrophyllite - Al2Si4O10(OH)2 +6.0000 H+ = + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 0.4397 - -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite -# Enthalpy of formation: -1345.31 kcal/mol - -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006 -# -Range: 0-300 - -Pyrrhotite - FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- - log_k -3.7193 - -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite -# Enthalpy of formation: -24 kcal/mol - -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001 -# -Range: 0-300 - -Quartz - SiO2 = + 1.0000 SiO2 - log_k -3.9993 - -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz -# Enthalpy of formation: -217.65 kcal/mol - -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005 -# -Range: 0-300 - -Ra - Ra +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ra++ - log_k 141.3711 - -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra -# Enthalpy of formation: 0 kJ/mol - -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002 -# -Range: 0-200 - -Ra(NO3)2 - Ra(NO3)2 = + 1.0000 Ra++ + 2.0000 NO3- - log_k -2.2419 - -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 -# Enthalpy of formation: -991.706 kJ/mol - -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001 -# -Range: 0-200 - -RaCl2:2H2O - RaCl2:2H2O = + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O - log_k -0.7647 - -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O -# Enthalpy of formation: -1466.07 kJ/mol - -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001 -# -Range: 0-200 - -RaSO4 - RaSO4 = + 1.0000 Ra++ + 1.0000 SO4-- - log_k -10.4499 - -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 -# Enthalpy of formation: -1477.51 kJ/mol - -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001 -# -Range: 0-200 - -Rankinite - Ca3Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O - log_k 51.9078 - -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite -# Enthalpy of formation: -941.7 kcal/mol - -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005 -# -Range: 0-300 - -Rb - Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ - log_k 71.1987 - -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb -# Enthalpy of formation: 0 kJ/mol - -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002 -# -Range: 0-300 - -Rb2UO4 - Rb2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+ - log_k 34.0089 - -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 -# Enthalpy of formation: -1922.7 kJ/mol - -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002 -# -Range: 0-200 - -Re - Re +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 ReO4- - log_k 105.9749 - -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re -# Enthalpy of formation: 0 kJ/mol - -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -Realgar - AsS +2.0000 H2O = + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+ - log_k -60.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar -# Enthalpy of formation: -71.406 kJ/mol - -Rhodochrosite - MnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mn++ - log_k -0.1928 - -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite -# Enthalpy of formation: -212.521 kcal/mol - -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 -# -Range: 0-300 - -Rhodonite - MnSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2 - log_k 9.7301 - -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite -# Enthalpy of formation: -1319.42 kJ/mol - -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005 -# -Range: 0-300 - -Ripidolite-14A - Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O - log_k 60.9638 - -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A -# Enthalpy of formation: -1947.87 kcal/mol - -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002 -# -Range: 0-300 - -Ripidolite-7A - Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O - log_k 64.3371 - -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A -# Enthalpy of formation: -1944.56 kcal/mol - -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002 -# -Range: 0-300 - -Romarchite - SnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sn++ - log_k 1.3625 - -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite -# Enthalpy of formation: -68.34 kcal/mol - -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001 -# -Range: 0-300 - -Ru - Ru +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ru++ - log_k 16.6701 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru -# Enthalpy of formation: 0 kJ/mol - -Ru(OH)3:H2O(am) - Ru(OH)3:H2O +3.0000 H+ = + 1.0000 Ru+++ + 4.0000 H2O - log_k 1.6338 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) -# Enthalpy of formation: 0 kcal/mol - -RuBr3 - RuBr3 = + 1.0000 Ru+++ + 3.0000 Br- - log_k 3.1479 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 -# Enthalpy of formation: -147.76 kJ/mol - -RuCl3 - RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- - log_k 10.8215 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 -# Enthalpy of formation: -221.291 kJ/mol - -RuI3 - RuI3 = + 1.0000 Ru+++ + 3.0000 I- - log_k -12.4614 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 -# Enthalpy of formation: -58.425 kJ/mol - -RuO2 - RuO2 +2.0000 H+ = + 1.0000 Ru(OH)2++ - log_k -5.4835 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 -# Enthalpy of formation: -307.233 kJ/mol - -RuO2:2H2O(am) - RuO2:2H2O +2.0000 H+ = + 1.0000 Ru(OH)2++ + 2.0000 H2O - log_k 0.9045 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) -# Enthalpy of formation: 0 kcal/mol - -RuO4 - RuO4 = + 1.0000 RuO4 - log_k -0.9636 - -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 -# Enthalpy of formation: -244.447 kJ/mol - -RuSe2 - RuSe2 +2.0000 H2O = + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se-- - log_k -113.7236 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 -# Enthalpy of formation: -146.274 kJ/mol - -Rutherfordine - UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ - log_k -4.1064 - -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine -# Enthalpy of formation: -1689.53 kJ/mol - -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001 -# -Range: 0-300 - -Rutile - TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 - log_k -9.6452 - -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile -# Enthalpy of formation: -226.107 kcal/mol - -S - S +1.0000 H2O = + 0.5000 O2 + 1.0000 H+ + 1.0000 HS- - log_k -45.0980 - -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S -# Enthalpy of formation: 0 kJ/mol - -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002 -# -Range: 0-300 - -Safflorite - CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2 = + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3- - log_k -3.6419 - -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite -# Enthalpy of formation: -23.087 kcal/mol - -Saleeite - Mg(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -19.4575 - -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite -# Enthalpy of formation: -1189.61 kcal/mol - -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001 -# -Range: 0-200 - -Sanbornite - BaSi2O5 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2 - log_k 9.4753 - -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite -# Enthalpy of formation: -2547.8 kJ/mol - -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006 -# -Range: 0-300 - -Sanidine_high - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k 0.9239 - -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high -# Enthalpy of formation: -946.538 kcal/mol - -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006 -# -Range: 0-300 - -Saponite-Ca - Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.2900 - -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca -# Enthalpy of formation: -1436.51 kcal/mol - -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006 -# -Range: 0-300 - -Saponite-Cs - Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 25.8528 - -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs -# Enthalpy of formation: -1438.44 kcal/mol - -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006 -# -Range: 0-300 - -Saponite-H - H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+ = + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 25.3321 - -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H -# Enthalpy of formation: -1416.94 kcal/mol - -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006 -# -Range: 0-300 - -Saponite-K - K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.0075 - -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K -# Enthalpy of formation: -1437.74 kcal/mol - -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006 -# -Range: 0-300 - -Saponite-Mg - Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.2523 - -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg -# Enthalpy of formation: -1432.79 kcal/mol - -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006 -# -Range: 0-300 - -Saponite-Na - Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.3459 - -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na -# Enthalpy of formation: -1435.61 kcal/mol - -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006 -# -Range: 0-300 - -Sb - Sb +1.5000 H2O +0.7500 O2 = + 1.0000 Sb(OH)3 - log_k 52.7918 - -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb -# Enthalpy of formation: 0 kJ/mol - -Sb(OH)3 - Sb(OH)3 = + 1.0000 Sb(OH)3 - log_k -7.0953 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Sb2O3 - Sb2O3 +3.0000 H2O = + 2.0000 Sb(OH)3 - log_k -8.9600 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 -# Enthalpy of formation: 0 kcal/mol - -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -Sb2O4 - Sb2O4 +3.0000 H2O = + 0.5000 O2 + 2.0000 Sb(OH)3 - log_k -39.6139 - -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 -# Enthalpy of formation: -907.251 kJ/mol - -Sb2O5 - Sb2O5 +3.0000 H2O = + 1.0000 O2 + 2.0000 Sb(OH)3 - log_k -46.9320 - -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 -# Enthalpy of formation: -971.96 kJ/mol - -Sb4O6(cubic) - Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 - log_k -19.6896 - -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) -# Enthalpy of formation: -1440.02 kJ/mol - -Sb4O6(orthorhombic) - Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 - log_k -17.0442 - -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) -# Enthalpy of formation: -1417.44 kJ/mol - -SbBr3 - SbBr3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+ - log_k 1.0554 - -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 -# Enthalpy of formation: -259.197 kJ/mol - -SbCl3 - SbCl3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+ - log_k 0.5878 - -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 -# Enthalpy of formation: -382.12 kJ/mol - -Sc - Sc +3.0000 H+ +0.7500 O2 = + 1.0000 Sc+++ + 1.5000 H2O - log_k 167.2700 - -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc -# Enthalpy of formation: 0 kJ/mol - -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002 -# -Range: 0-300 - -Scacchite - MnCl2 = + 1.0000 Mn++ + 2.0000 Cl- - log_k 8.7785 - -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite -# Enthalpy of formation: -481.302 kJ/mol - -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002 -# -Range: 0-300 - -Schoepite - UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite -# Enthalpy of formation: -1826.1 kJ/mol - -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001 -# -Range: 0-300 - -Schoepite-dehy(.393) - UO3:.393H2O +2.0000 H+ = + 1.0000 UO2++ + 1.3930 H2O - log_k 6.7243 - -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) -# Enthalpy of formation: -1347.9 kJ/mol - -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001 -# -Range: 0-200 - -Schoepite-dehy(.648) - UO3:.648H2O +2.0000 H+ = + 1.0000 UO2++ + 1.6480 H2O - log_k 6.2063 - -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) -# Enthalpy of formation: -1424.6 kJ/mol - -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001 -# -Range: 0-200 - -Schoepite-dehy(.85) - UO3:.85H2O +2.0000 H+ = + 1.0000 UO2++ + 1.8500 H2O - log_k 5.0970 - -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) -# Enthalpy of formation: -1491.4 kJ/mol - -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001 -# -Range: 0-200 - -Schoepite-dehy(.9) - UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O - log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) -# Enthalpy of formation: -1506.3 kJ/mol - -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001 -# -Range: 0-300 - -Schoepite-dehy(1.0) - UO3:H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O - log_k 5.1031 - -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) -# Enthalpy of formation: -1533.2 kJ/mol - -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001 -# -Range: 0-200 - -Scolecite - CaAl2Si3O10:3H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 15.8767 - -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite -# Enthalpy of formation: -6048.92 kJ/mol - -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005 -# -Range: 0-300 - -Se - Se +1.0000 H2O +1.0000 O2 = + 1.0000 SeO3-- + 2.0000 H+ - log_k 26.1436 - -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se -# Enthalpy of formation: 0 kJ/mol - -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002 -# -Range: 0-300 - -Se2O5 - Se2O5 +2.0000 H2O = + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+ - log_k 9.5047 - -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 -# Enthalpy of formation: -98.8 kcal/mol - -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000 -# -Range: 0-200 - -SeCl4 - SeCl4 +3.0000 H2O = + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+ - log_k 14.4361 - -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 -# Enthalpy of formation: -45.1 kcal/mol - -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002 -# -Range: 0-300 - -SeO3 - SeO3 +1.0000 H2O = + 1.0000 SeO4-- + 2.0000 H+ - log_k 19.2015 - -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 -# Enthalpy of formation: -40.7 kcal/mol - -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002 -# -Range: 0-300 - -Sellaite - MgF2 = + 1.0000 Mg++ + 2.0000 F- - log_k -9.3843 - -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite -# Enthalpy of formation: -1124.2 kJ/mol - -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002 -# -Range: 0-300 - -Sepiolite - Mg4Si6O15(OH)2:6H2O +8.0000 H+ = + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O - log_k 30.4439 - -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite -# Enthalpy of formation: -2418 kcal/mol - -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006 -# -Range: 0-300 - -Shcherbinaite - V2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 VO2+ - log_k -1.4520 - -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite -# Enthalpy of formation: -1550.6 kJ/mol - -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002 -# -Range: 0-300 - -Si - Si +1.0000 O2 = + 1.0000 SiO2 - log_k 148.9059 - -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si -# Enthalpy of formation: 0 kJ/mol - -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006 -# -Range: 0-300 - -SiO2(am) - SiO2 = + 1.0000 SiO2 - log_k -2.7136 - -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) -# Enthalpy of formation: -214.568 kcal/mol - -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005 -# -Range: 0-300 - -Siderite - FeCO3 +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HCO3- - log_k -0.1920 - -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite -# Enthalpy of formation: -179.173 kcal/mol - -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001 -# -Range: 0-300 - -Sillimanite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 16.3080 - -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite -# Enthalpy of formation: -615.099 kcal/mol - -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002 -# -Range: 0-300 - -Sklodowskite - Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O - log_k 13.7915 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite -# Enthalpy of formation: 0 kcal/mol - -Sm - Sm +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sm++ - log_k 133.1614 - -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm -# Enthalpy of formation: 0 kJ/mol - -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002 -# -Range: 0-300 - -Sm(OH)3 - Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O - log_k 16.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Sm(OH)3(am) - Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O - log_k 18.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Sm2(CO3)3 - Sm2(CO3)3 +3.0000 H+ = + 2.0000 Sm+++ + 3.0000 HCO3- - log_k -3.5136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Sm2(SO4)3 - Sm2(SO4)3 = + 2.0000 Sm+++ + 3.0000 SO4-- - log_k -9.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 -# Enthalpy of formation: 0 kcal/mol - -Sm2O3 - Sm2O3 +6.0000 H+ = + 2.0000 Sm+++ + 3.0000 H2O - log_k 42.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 -# Enthalpy of formation: 0 kcal/mol - -SmF3:.5H2O - SmF3:.5H2O = + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F- - log_k -17.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -SmPO4:10H2O - SmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Smectite-high-Fe-Mg -# Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O - Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O - log_k 17.4200 - -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg -# Enthalpy of formation: -1351.39 kcal/mol - -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006 -# -Range: 0-300 - -Smectite-low-Fe-Mg -# Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O - Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O - log_k 11.0405 - -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg -# Enthalpy of formation: -1352.12 kcal/mol - -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006 -# -Range: 0-300 - -Smithsonite - ZnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Zn++ - log_k 0.4633 - -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite -# Enthalpy of formation: -194.26 kcal/mol - -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 -# -Range: 0-300 - -Sn - Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ - log_k 47.8615 - -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn -# Enthalpy of formation: 0 kcal/mol - -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005 -# -Range: 0-300 - -Sn(OH)2 - Sn(OH)2 +2.0000 H+ = + 1.0000 Sn++ + 2.0000 H2O - log_k 1.8400 - -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 -# Enthalpy of formation: -560.774 kJ/mol - -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001 -# -Range: 0-200 - -Sn(SO4)2 - Sn(SO4)2 = + 1.0000 Sn++++ + 2.0000 SO4-- - log_k 16.0365 - -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 -# Enthalpy of formation: -389.4 kcal/mol - -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001 -# -Range: 0-200 - -Sn3S4 - Sn3S4 +4.0000 H+ = + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS- - log_k -61.9790 - -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 -# Enthalpy of formation: -88.5 kcal/mol - -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002 -# -Range: 0-200 - -SnBr2 - SnBr2 = + 1.0000 Sn++ + 2.0000 Br- - log_k -1.4369 - -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 -# Enthalpy of formation: -62.15 kcal/mol - -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001 -# -Range: 0-200 - -SnBr4 - SnBr4 = + 1.0000 Sn++++ + 4.0000 Br- - log_k 11.1272 - -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 -# Enthalpy of formation: -377.391 kJ/mol - -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000 -# -Range: 0-200 - -SnCl2 - SnCl2 = + 1.0000 Sn++ + 2.0000 Cl- - log_k 0.3225 - -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 -# Enthalpy of formation: -79.1 kcal/mol - -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001 -# -Range: 0-200 - -SnSO4 - SnSO4 = + 1.0000 SO4-- + 1.0000 Sn++ - log_k -23.9293 - -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 -# Enthalpy of formation: -242.5 kcal/mol - -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002 -# -Range: 0-200 - -SnSe - SnSe = + 1.0000 Se-- + 1.0000 Sn++ - log_k -32.9506 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe -# Enthalpy of formation: -21.2 kcal/mol - -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002 -# -Range: 0-200 - -SnSe2 - SnSe2 = + 1.0000 Sn++++ + 2.0000 Se-- - log_k -66.6570 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 -# Enthalpy of formation: -29.8 kcal/mol - -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002 -# -Range: 0-200 - -Soddyite - (UO2)2SiO4:2H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O - log_k 0.3920 - -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite -# Enthalpy of formation: 0 kcal/mol - -Sphaerocobaltite - CoCO3 +1.0000 H+ = + 1.0000 Co++ + 1.0000 HCO3- - log_k -0.2331 - -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite -# Enthalpy of formation: -171.459 kcal/mol - -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001 -# -Range: 0-300 - -Sphalerite - ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ - log_k -11.4400 - -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite -# Enthalpy of formation: -49 kcal/mol - -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001 -# -Range: 0-300 - -Spinel - Al2MgO4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O - log_k 37.6295 - -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel -# Enthalpy of formation: -546.847 kcal/mol - -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002 -# -Range: 0-300 - -Spinel-Co - Co3O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O - log_k -6.4852 - -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co -# Enthalpy of formation: -891 kJ/mol - -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002 -# -Range: 0-300 - -Spodumene - LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2 - log_k 6.9972 - -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene -# Enthalpy of formation: -3054.75 kJ/mol - -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005 -# -Range: 0-300 - -Sr - Sr +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sr++ - log_k 141.7816 - -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr -# Enthalpy of formation: 0 kJ/mol - -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005 -# -Range: 0-300 - -Sr(NO3)2 - Sr(NO3)2 = + 1.0000 Sr++ + 2.0000 NO3- - log_k 1.1493 - -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 -# Enthalpy of formation: -978.311 kJ/mol - -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001 -# -Range: 0-200 - -Sr(NO3)2:4H2O - Sr(NO3)2:4H2O = + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O - log_k 0.6976 - -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O -# Enthalpy of formation: -2155.79 kJ/mol - -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001 -# -Range: 0-200 - -Sr(OH)2 - Sr(OH)2 +2.0000 H+ = + 1.0000 Sr++ + 2.0000 H2O - log_k 27.5229 - -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 -# Enthalpy of formation: -968.892 kJ/mol - -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002 -# -Range: 0-200 - -Sr2SiO4 - Sr2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++ - log_k 42.8076 - -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 -# Enthalpy of formation: -2306.61 kJ/mol - -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005 -# -Range: 0-300 - -Sr3(AsO4)2 - Sr3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Sr++ - log_k 20.6256 - -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 -# Enthalpy of formation: -3319.49 kJ/mol - -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002 -# -Range: 0-200 - -SrBr2 - SrBr2 = + 1.0000 Sr++ + 2.0000 Br- - log_k 13.1128 - -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 -# Enthalpy of formation: -718.808 kJ/mol - -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002 -# -Range: 0-300 - -SrBr2:6H2O - SrBr2:6H2O = + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O - log_k 3.6678 - -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O -# Enthalpy of formation: -2532.31 kJ/mol - -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001 -# -Range: 0-300 - -SrBr2:H2O - SrBr2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br- - log_k 9.6057 - -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O -# Enthalpy of formation: -1032.17 kJ/mol - -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002 -# -Range: 0-300 - -SrCl2 - SrCl2 = + 1.0000 Sr++ + 2.0000 Cl- - log_k 7.9389 - -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 -# Enthalpy of formation: -829.976 kJ/mol - -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002 -# -Range: 0-300 - -SrCl2:2H2O - SrCl2:2H2O = + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O - log_k 3.3248 - -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O -# Enthalpy of formation: -1439.01 kJ/mol - -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001 -# -Range: 0-300 - -SrCl2:6H2O - SrCl2:6H2O = + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O - log_k 1.5038 - -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O -# Enthalpy of formation: -2624.79 kJ/mol - -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001 -# -Range: 0-200 - -SrCl2:H2O - SrCl2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl- - log_k 4.7822 - -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O -# Enthalpy of formation: -1137.68 kJ/mol - -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002 -# -Range: 0-300 - -SrCrO4 - SrCrO4 = + 1.0000 CrO4-- + 1.0000 Sr++ - log_k -3.8849 - -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 -# Enthalpy of formation: -341.855 kcal/mol - -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001 -# -Range: 0-200 - -SrF2 - SrF2 = + 1.0000 Sr++ + 2.0000 F- - log_k -8.5400 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 -# Enthalpy of formation: 0 kcal/mol - -SrHPO4 - SrHPO4 = + 1.0000 HPO4-- + 1.0000 Sr++ - log_k -6.2416 - -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 -# Enthalpy of formation: -1823.19 kJ/mol - -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001 -# -Range: 0-200 - -SrI2 - SrI2 = + 1.0000 Sr++ + 2.0000 I- - log_k 19.2678 - -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 -# Enthalpy of formation: -561.494 kJ/mol - -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002 -# -Range: 0-300 - -SrO - SrO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ - log_k 41.8916 - -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO -# Enthalpy of formation: -592.871 kJ/mol - -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002 -# -Range: 0-300 - -SrS - SrS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sr++ - log_k 14.7284 - -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS -# Enthalpy of formation: -473.63 kJ/mol - -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002 -# -Range: 0-300 - -SrSeO4 - SrSeO4 = + 1.0000 SeO4-- + 1.0000 Sr++ - log_k -4.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 -# Enthalpy of formation: 0 kcal/mol - -SrSiO3 - SrSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++ - log_k 14.8438 - -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 -# Enthalpy of formation: -1634.83 kJ/mol - -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005 -# -Range: 0-300 - -SrUO4(alpha) - SrUO4 +4.0000 H+ = + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O - log_k 19.1650 - -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) -# Enthalpy of formation: -1989.6 kJ/mol - -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002 -# -Range: 0-300 - -SrZrO3 - SrZrO3 +4.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++ - log_k -131.4664 - -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 -# Enthalpy of formation: -629.677 kcal/mol - -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002 -# -Range: 0-200 - -Starkeyite - MgSO4:4H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O - log_k -0.9999 - -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite -# Enthalpy of formation: 0 kcal/mol - -Stibnite - Sb2S3 +6.0000 H2O = + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS- - log_k -53.1100 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite -# Enthalpy of formation: 0 kcal/mol - -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002 -# -Range: 0-300 - -Stilbite - Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+ = + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O - log_k 1.0545 - -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite -# Enthalpy of formation: -11005.7 kJ/mol - -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006 -# -Range: 0-300 - -Stilleite - ZnSe = + 1.0000 Se-- + 1.0000 Zn++ - log_k -23.9693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite -# Enthalpy of formation: -37.97 kcal/mol - -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001 -# -Range: 0-300 - -Strengite - FePO4:2H2O +1.0000 H+ = + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O - log_k -11.3429 - -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite -# Enthalpy of formation: -1876.23 kJ/mol - -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002 -# -Range: 0-300 - -Strontianite - SrCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Sr++ - log_k -0.3137 - -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite -# Enthalpy of formation: -294.6 kcal/mol - -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 -# -Range: 0-300 - -Sulfur from J.Thom - S + H2O = 0.5H+ + 0.25SO4-- + 0.75H2S - log_k -5.20733 - -analytic -7.22926e1 -1.87320e-2 7.37125e2 2.83697e1 -1.00039e2 - -Sylvite - KCl = + 1.0000 Cl- + 1.0000 K+ - log_k 0.8459 - -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite -# Enthalpy of formation: -104.37 kcal/mol - -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001 -# -Range: 0-300 - -Syngenite - K2Ca(SO4)2:H2O = + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4-- - log_k -7.6001 - -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite -# Enthalpy of formation: 0 kcal/mol - -Tachyhydrite - Mg2CaCl6:12H2O = + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O - log_k 17.1439 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite -# Enthalpy of formation: 0 kcal/mol - -Talc - Mg3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 - log_k 21.1383 - -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc -# Enthalpy of formation: -1410.92 kcal/mol - -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006 -# -Range: 0-300 - -Tarapacaite - K2CrO4 = + 1.0000 CrO4-- + 2.0000 K+ - log_k -0.4037 - -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite -# Enthalpy of formation: -335.4 kcal/mol - -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001 -# -Range: 0-200 - -Tb - Tb +3.0000 H+ +0.7500 O2 = + 1.0000 Tb+++ + 1.5000 H2O - log_k 181.4170 - -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb -# Enthalpy of formation: 0 kJ/mol - -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002 -# -Range: 0-300 - -Tb(OH)3 - Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O - log_k 15.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Tb(OH)3(am) - Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O - log_k 18.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Tb2(CO3)3 - Tb2(CO3)3 +3.0000 H+ = + 2.0000 Tb+++ + 3.0000 HCO3- - log_k -3.2136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Tb2O3 - Tb2O3 +6.0000 H+ = + 2.0000 Tb+++ + 3.0000 H2O - log_k 47.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 -# Enthalpy of formation: 0 kcal/mol - -TbF3:.5H2O - TbF3:.5H2O = + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F- - log_k -16.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -TbPO4:10H2O - TbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Tc - Tc +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 TcO4- - log_k 93.5811 - -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc -# Enthalpy of formation: 0 kJ/mol - -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005 -# -Range: 0-300 - -Tc(OH)2 - Tc(OH)2 +3.0000 H+ +0.2500 O2 = + 1.0000 Tc+++ + 2.5000 H2O - log_k 5.2714 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 -# Enthalpy of formation: 0 kcal/mol - -Tc(OH)3 - Tc(OH)3 +3.0000 H+ = + 1.0000 Tc+++ + 3.0000 H2O - log_k -9.2425 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Tc2O7 - Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- - log_k 13.1077 - -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 -# Enthalpy of formation: -1120.16 kJ/mol - -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001 -# -Range: 0-200 - -Tc2S7 - Tc2S7 +8.0000 H2O = + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+ - log_k -230.2410 - -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 -# Enthalpy of formation: -615 kJ/mol - -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003 -# -Range: 0-200 - -Tc3O4 - Tc3O4 +9.0000 H+ +0.2500 O2 = + 3.0000 Tc+++ + 4.5000 H2O - log_k -19.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 -# Enthalpy of formation: 0 kcal/mol - -Tc4O7 - Tc4O7 +10.0000 H+ = + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O - log_k -26.0149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 -# Enthalpy of formation: 0 kcal/mol - -TcO2:2H2O(am) - TcO2:2H2O +2.0000 H+ = + 1.0000 TcO++ + 3.0000 H2O - log_k -4.2319 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) -# Enthalpy of formation: 0 kcal/mol - -TcO3 - TcO3 +1.0000 H2O = + 1.0000 TcO4-- + 2.0000 H+ - log_k -23.1483 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 -# Enthalpy of formation: -540 kJ/mol - -TcOH - TcOH +3.0000 H+ +0.5000 O2 = + 1.0000 Tc+++ + 2.0000 H2O - log_k 24.9009 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH -# Enthalpy of formation: 0 kcal/mol - -TcS2 - TcS2 +1.0000 H2O = + 1.0000 TcO++ + 2.0000 HS- - log_k -65.9742 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 -# Enthalpy of formation: -224 kJ/mol - -TcS3 - TcS3 +4.0000 H2O = + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+ - log_k -119.5008 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 -# Enthalpy of formation: -276 kJ/mol - -Tenorite - CuO +2.0000 H+ = + 1.0000 Cu++ + 1.0000 H2O - log_k 7.6560 - -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite -# Enthalpy of formation: -37.2 kcal/mol - -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001 -# -Range: 0-300 - -Tephroite - Mn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++ - log_k 23.0781 - -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite -# Enthalpy of formation: -1730.47 kJ/mol - -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002 -# -Range: 0-300 - -Th - Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O - log_k 209.6028 - -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th -# Enthalpy of formation: 0 kJ/mol - -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003 -# -Range: 0-300 - -Th(NO3)4:5H2O - Th(NO3)4:5H2O = + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O - log_k 1.7789 - -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O -# Enthalpy of formation: -3007.35 kJ/mol - -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001 -# -Range: 0-200 - -Th(OH)4 - Th(OH)4 +4.0000 H+ = + 1.0000 Th++++ + 4.0000 H2O - log_k 9.6543 - -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 -# Enthalpy of formation: -423.527 kcal/mol - -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002 -# -Range: 0-200 - -Th(SO4)2 - Th(SO4)2 = + 1.0000 Th++++ + 2.0000 SO4-- - log_k -20.3006 - -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 -# Enthalpy of formation: -2542.12 kJ/mol - -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005 -# -Range: 0-200 - -Th2S3 - Th2S3 +5.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS- - log_k 95.2290 - -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 -# Enthalpy of formation: -1082.89 kJ/mol - -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002 -# -Range: 0-300 - -Th2Se3 - Th2Se3 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se-- - log_k 59.1655 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 -# Enthalpy of formation: -224 kcal/mol - -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002 -# -Range: 0-200 - -Th7S12 - Th7S12 +16.0000 H+ +1.0000 O2 = + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS- - log_k 204.0740 - -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 -# Enthalpy of formation: -4136.58 kJ/mol - -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003 -# -Range: 0-200 - -ThBr4 - ThBr4 = + 1.0000 Th++++ + 4.0000 Br- - log_k 34.0803 - -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 -# Enthalpy of formation: -964.803 kJ/mol - -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002 -# -Range: 0-200 - -ThCl4 - ThCl4 = + 1.0000 Th++++ + 4.0000 Cl- - log_k 23.8491 - -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 -# Enthalpy of formation: -283.519 kcal/mol - -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002 -# -Range: 0-200 - -ThF4 - ThF4 = + 1.0000 Th++++ + 4.0000 F- - log_k -29.9946 - -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 -# Enthalpy of formation: -501.371 kcal/mol - -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002 -# -Range: 0-300 - -ThF4:2.5H2O - ThF4:2.5H2O = + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F- - log_k -31.8568 - -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O -# Enthalpy of formation: -2847.68 kJ/mol - -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000 -# -Range: 0-200 - -ThI4 - ThI4 = + 1.0000 Th++++ + 4.0000 I- - log_k 45.1997 - -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 -# Enthalpy of formation: -663.811 kJ/mol - -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002 -# -Range: 0-200 - -ThS - ThS +3.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++ - log_k 96.0395 - -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS -# Enthalpy of formation: -394.993 kJ/mol - -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -ThS2 - ThS2 +2.0000 H+ = + 1.0000 Th++++ + 2.0000 HS- - log_k 10.7872 - -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 -# Enthalpy of formation: -625.867 kJ/mol - -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002 -# -Range: 0-200 - -Thenardite - Na2SO4 = + 1.0000 SO4-- + 2.0000 Na+ - log_k -0.3091 - -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite -# Enthalpy of formation: -1387.87 kJ/mol - -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001 -# -Range: 0-300 - -Thermonatrite - Na2CO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+ - log_k 10.9623 - -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite -# Enthalpy of formation: -1428.78 kJ/mol - -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001 -# -Range: 0-300 - -Thorianite - ThO2 +4.0000 H+ = + 1.0000 Th++++ + 2.0000 H2O - log_k 1.8624 - -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite -# Enthalpy of formation: -1226.4 kJ/mol - -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005 -# -Range: 0-300 - -Ti - Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 - log_k 149.2978 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti -# Enthalpy of formation: 0 kJ/mol - -Ti2O3 - Ti2O3 +4.0000 H2O +0.5000 O2 = + 2.0000 Ti(OH)4 - log_k 42.9866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 -# Enthalpy of formation: -1520.78 kJ/mol - -Ti3O5 - Ti3O5 +6.0000 H2O +0.5000 O2 = + 3.0000 Ti(OH)4 - log_k 34.6557 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 -# Enthalpy of formation: -2459.24 kJ/mol - -TiB2 - TiB2 +5.0000 H2O +2.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 B(OH)3 - log_k 312.4194 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 -# Enthalpy of formation: -323.883 kJ/mol - -TiBr3 - TiBr3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+ - log_k 47.7190 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 -# Enthalpy of formation: -548.378 kJ/mol - -TiBr4 - TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ - log_k 32.9379 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 -# Enthalpy of formation: -616.822 kJ/mol - -TiC - TiC +3.0000 H2O +2.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4 - log_k 181.8139 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiC -# Enthalpy of formation: -184.346 kJ/mol - -TiCl2 - TiCl2 +3.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+ - log_k 70.9386 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 -# Enthalpy of formation: -514.012 kJ/mol - -TiCl3 - TiCl3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+ - log_k 39.3099 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 -# Enthalpy of formation: -720.775 kJ/mol - -TiF4(am) - TiF4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+ - log_k -12.4409 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) -# Enthalpy of formation: -1649.44 kJ/mol - -TiI4 - TiI4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I- - log_k 34.5968 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 -# Enthalpy of formation: -375.555 kJ/mol - -TiN - TiN +3.5000 H2O +0.2500 O2 = + 1.0000 NH3 + 1.0000 Ti(OH)4 - log_k 35.2344 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiN -# Enthalpy of formation: -338.304 kJ/mol - -TiO(alpha) - TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 - log_k 61.1282 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) -# Enthalpy of formation: -519.835 kJ/mol - -Tiemannite - HgSe = + 1.0000 Hg++ + 1.0000 Se-- - log_k -58.2188 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite -# Enthalpy of formation: -10.4 kcal/mol - -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002 -# -Range: 0-300 - -Titanite - CaTiSiO5 +2.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4 - log_k 719.5839 - -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite -# Enthalpy of formation: 0 kcal/mol - -Tl - Tl +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Tl+ - log_k 27.1743 - -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl -# Enthalpy of formation: 0 kJ/mol - -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005 -# -Range: 0-300 - -Tm - Tm +3.0000 H+ +0.7500 O2 = + 1.0000 Tm+++ + 1.5000 H2O - log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm -# Enthalpy of formation: 0 kJ/mol - -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003 -# -Range: 0-300 - -Tm(OH)3 - Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O - log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Tm(OH)3(am) - Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O - log_k 17.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Tm2(CO3)3 - Tm2(CO3)3 +3.0000 H+ = + 2.0000 Tm+++ + 3.0000 HCO3- - log_k -2.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Tm2O3 - Tm2O3 +6.0000 H+ = + 2.0000 Tm+++ + 3.0000 H2O - log_k 44.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 -# Enthalpy of formation: 0 kcal/mol - -TmF3:.5H2O - TmF3:.5H2O = + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F- - log_k -16.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -TmPO4:10H2O - TmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Tobermorite-11A - Ca5Si6H11O22.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O - log_k 65.6121 - -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A -# Enthalpy of formation: -2556.42 kcal/mol - -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006 -# -Range: 0-300 - -Tobermorite-14A - Ca5Si6H21O27.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O - log_k 63.8445 - -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A -# Enthalpy of formation: -2911.36 kcal/mol - -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006 -# -Range: 0-300 - -Tobermorite-9A - Ca5Si6H6O20 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O - log_k 69.0798 - -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A -# Enthalpy of formation: -2375.42 kcal/mol - -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006 -# -Range: 0-300 - -Todorokite - Mn7O12:3H2O +16.0000 H+ = + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O - log_k -45.8241 - -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite -# Enthalpy of formation: 0 kcal/mol - -Torbernite - Cu(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -20.3225 - -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite -# Enthalpy of formation: -1065.74 kcal/mol - -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001 -# -Range: 0-200 - -Tremolite - Ca2Mg5Si8O22(OH)2 +14.0000 H+ = + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 - log_k 61.2367 - -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite -# Enthalpy of formation: -2944.04 kcal/mol - -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006 -# -Range: 0-300 - -Trevorite - NiFe2O4 +8.0000 H+ = + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 9.7876 - -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite -# Enthalpy of formation: -1081.15 kJ/mol - -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002 -# -Range: 0-200 - -Tridymite - SiO2 = + 1.0000 SiO2 - log_k -3.8278 - -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite -# Enthalpy of formation: -909.065 kJ/mol - -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002 -# -Range: 0-200 - -Troilite - FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- - log_k -3.8184 - -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite -# Enthalpy of formation: -101.036 kJ/mol - -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001 -# -Range: 0-300 - -Trona-K - K2NaH(CO3)2:2H2O +1.0000 H+ = + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+ - log_k 11.5891 - -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K -# Enthalpy of formation: 0 kcal/mol - -Tsumebite - Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+ = + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O - log_k 2.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite -# Enthalpy of formation: 0 kcal/mol - -Tyuyamunite - Ca(UO2)2(VO4)2 = + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4--- - log_k -53.3757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite -# Enthalpy of formation: -1164.52 kcal/mol - -U - U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 212.7800 - -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U -# Enthalpy of formation: 0 kJ/mol - -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006 -# -Range: 0-300 - -U(CO3)2 - U(CO3)2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HCO3- - log_k 7.5227 - -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 -# Enthalpy of formation: -1800.38 kJ/mol - -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002 -# -Range: 0-200 - -U(HPO4)2:4H2O - U(HPO4)2:4H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O - log_k -32.8650 - -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O -# Enthalpy of formation: -4334.82 kJ/mol - -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002 -# -Range: 0-300 - -U(OH)2SO4 - U(OH)2SO4 +2.0000 H+ = + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O - log_k -3.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 -# Enthalpy of formation: 0 kcal/mol - -U(SO3)2 - U(SO3)2 = + 1.0000 U++++ + 2.0000 SO3-- - log_k -36.7499 - -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 -# Enthalpy of formation: -1883 kJ/mol - -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002 -# -Range: 0-200 - -U(SO4)2 - U(SO4)2 = + 1.0000 U++++ + 2.0000 SO4-- - log_k -11.5178 - -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 -# Enthalpy of formation: -2309.6 kJ/mol - -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001 -# -Range: 0-200 - -U(SO4)2:4H2O - U(SO4)2:4H2O = + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O - log_k -11.5287 - -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O -# Enthalpy of formation: -3483.2 kJ/mol - -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001 -# -Range: 0-200 - -U(SO4)2:8H2O - U(SO4)2:8H2O = + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O - log_k -12.5558 - -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O -# Enthalpy of formation: -4662.6 kJ/mol - -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002 -# -Range: 0-200 - -U2C3 - U2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HCO3- - log_k 455.3078 - -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 -# Enthalpy of formation: -183.3 kJ/mol - -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006 -# -Range: 0-300 - -U2F9 - U2F9 +2.0000 H2O = + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F- - log_k -45.5022 - -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 -# Enthalpy of formation: -4015.92 kJ/mol - -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002 -# -Range: 0-300 - -U2O2Cl5 - U2O2Cl5 = + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl- - log_k 19.2752 - -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 -# Enthalpy of formation: -2197.4 kJ/mol - -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002 -# -Range: 0-300 - -U2O3F6 - U2O3F6 +1.0000 H2O = + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F- - log_k -2.5066 - -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 -# Enthalpy of formation: -3579.2 kJ/mol - -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001 -# -Range: 0-200 - -U2S3 - U2S3 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HS- - log_k 6.5279 - -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 -# Enthalpy of formation: -879 kJ/mol - -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002 -# -Range: 0-300 - -U2Se3 - U2Se3 +4.5000 O2 = + 2.0000 U+++ + 3.0000 SeO3-- - log_k 248.0372 - -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 -# Enthalpy of formation: -711 kJ/mol - -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003 -# -Range: 0-200 - -U3As4 - U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O = + 3.0000 U+++ + 4.0000 H2AsO3- - log_k 487.6802 - -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 -# Enthalpy of formation: -720 kJ/mol - -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006 -# -Range: 0-300 - -U3O5F8 - U3O5F8 +1.0000 H2O = + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F- - log_k -2.7436 - -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 -# Enthalpy of formation: -5192.95 kJ/mol - -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002 -# -Range: 0-300 - -U3P4 - U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+ = + 3.0000 U+++ + 4.0000 HPO4-- - log_k 827.5586 - -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 -# Enthalpy of formation: -843 kJ/mol - -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006 -# -Range: 0-300 - -U3S5 - U3S5 +5.0000 H+ = + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS- - log_k -0.3680 - -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 -# Enthalpy of formation: -1431 kJ/mol - -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002 -# -Range: 0-200 - -U3Sb4 - U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O = + 3.0000 U+++ + 4.0000 Sb(OH)3 - log_k 575.0349 - -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 -# Enthalpy of formation: -451.9 kJ/mol - -U3Se4 - U3Se4 +6.2500 O2 +1.0000 H+ = + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3-- - log_k 375.2823 - -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 -# Enthalpy of formation: -983 kJ/mol - -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003 -# -Range: 0-200 - -U3Se5 - U3Se5 +7.2500 O2 +0.5000 H2O = + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3-- - log_k 376.5747 - -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 -# Enthalpy of formation: -1130 kJ/mol - -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003 -# -Range: 0-200 - -U4F17 - U4F17 +2.0000 H2O = + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F- - log_k -104.7657 - -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 -# Enthalpy of formation: -7849.66 kJ/mol - -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002 -# -Range: 0-300 - -U5O12Cl - U5O12Cl +4.0000 H+ = + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+ - log_k -18.7797 - -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl -# Enthalpy of formation: -5854.4 kJ/mol - -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001 -# -Range: 0-200 - -UAs - UAs +2.0000 H+ +1.5000 O2 = + 1.0000 H2AsO3- + 1.0000 U+++ - log_k 149.0053 - -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs -# Enthalpy of formation: -234.3 kJ/mol - -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002 -# -Range: 0-300 - -UAs2 - UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+ = + 1.0000 U+++ + 2.0000 H2AsO3- - log_k 189.1058 - -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 -# Enthalpy of formation: -252 kJ/mol - -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002 -# -Range: 0-300 - -UBr2Cl - UBr2Cl = + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br- - log_k 17.7796 - -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl -# Enthalpy of formation: -750.6 kJ/mol - -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001 -# -Range: 0-200 - -UBr2Cl2 - UBr2Cl2 = + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl- - log_k 26.2185 - -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 -# Enthalpy of formation: -907.9 kJ/mol - -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -UBr3 - UBr3 = + 1.0000 U+++ + 3.0000 Br- - log_k 20.2249 - -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 -# Enthalpy of formation: -698.7 kJ/mol - -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002 -# -Range: 0-300 - -UBr3Cl - UBr3Cl = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br- - log_k 29.1178 - -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl -# Enthalpy of formation: -852.3 kJ/mol - -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002 -# -Range: 0-200 - -UBr4 - UBr4 = + 1.0000 U++++ + 4.0000 Br- - log_k 31.2904 - -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 -# Enthalpy of formation: -802.1 kJ/mol - -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002 -# -Range: 0-300 - -UBr5 - UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- - log_k 41.6312 - -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 -# Enthalpy of formation: -810.4 kJ/mol - -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002 -# -Range: 0-300 - -UBrCl2 - UBrCl2 = + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl- - log_k 14.5048 - -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 -# Enthalpy of formation: -812.1 kJ/mol - -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001 -# -Range: 0-200 - -UBrCl3 - UBrCl3 = + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl- - log_k 23.5258 - -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 -# Enthalpy of formation: -967.3 kJ/mol - -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002 -# -Range: 0-200 - -UC - UC +2.0000 H+ +1.7500 O2 = + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++ - log_k 194.8241 - -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC -# Enthalpy of formation: -97.9 kJ/mol - -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002 -# -Range: 0-300 - -UC1.94(alpha) - UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O = + 1.0000 U+++ + 1.9400 HCO3- - log_k 257.1619 - -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) -# Enthalpy of formation: -85.324 kJ/mol - -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006 -# -Range: 0-300 - -UCl2F2 - UCl2F2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F- - log_k -3.5085 - -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 -# Enthalpy of formation: -1466 kJ/mol - -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002 -# -Range: 0-300 - -UCl2I2 - UCl2I2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I- - log_k 30.2962 - -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 -# Enthalpy of formation: -768.8 kJ/mol - -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002 -# -Range: 0-200 - -UCl3 - UCl3 = + 1.0000 U+++ + 3.0000 Cl- - log_k 13.0062 - -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 -# Enthalpy of formation: -863.7 kJ/mol - -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002 -# -Range: 0-300 - -UCl3F - UCl3F = + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl- - log_k 10.3200 - -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F -# Enthalpy of formation: -1243 kJ/mol - -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002 -# -Range: 0-300 - -UCl3I - UCl3I = + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl- - log_k 25.5388 - -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I -# Enthalpy of formation: -898.3 kJ/mol - -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002 -# -Range: 0-200 - -UCl4 - UCl4 = + 1.0000 U++++ + 4.0000 Cl- - log_k 21.9769 - -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 -# Enthalpy of formation: -1018.8 kJ/mol - -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002 -# -Range: 0-300 - -UCl5 - UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- - log_k 37.3147 - -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 -# Enthalpy of formation: -1039 kJ/mol - -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002 -# -Range: 0-300 - -UCl6 - UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- - log_k 57.5888 - -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 -# Enthalpy of formation: -1066.5 kJ/mol - -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002 -# -Range: 0-300 - -UClF3 - UClF3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F- - log_k -17.5122 - -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 -# Enthalpy of formation: -1690 kJ/mol - -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002 -# -Range: 0-300 - -UClI3 - UClI3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I- - log_k 35.2367 - -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 -# Enthalpy of formation: -643.8 kJ/mol - -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002 -# -Range: 0-200 - -UF3 - UF3 = + 1.0000 U+++ + 3.0000 F- - log_k -19.4125 - -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 -# Enthalpy of formation: -1501.4 kJ/mol - -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001 -# -Range: 0-300 - -UF4 - UF4 = + 1.0000 U++++ + 4.0000 F- - log_k -29.2004 - -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 -# Enthalpy of formation: -1914.2 kJ/mol - -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002 -# -Range: 0-300 - -UF4:2.5H2O - UF4:2.5H2O = + 1.0000 U++++ + 2.5000 H2O + 4.0000 F- - log_k -33.3685 - -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O -# Enthalpy of formation: -2671.47 kJ/mol - -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002 -# -Range: 0-300 - -UF5(alpha) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k -12.8376 - -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) -# Enthalpy of formation: -2075.3 kJ/mol - -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002 -# -Range: 0-300 - -UF5(beta) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k -13.1718 - -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) -# Enthalpy of formation: -2083.2 kJ/mol - -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002 -# -Range: 0-300 - -UF6 - UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- - log_k 17.4292 - -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 -# Enthalpy of formation: -2197.7 kJ/mol - -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002 -# -Range: 0-300 - -UH3(beta) - UH3 +3.0000 H+ +1.5000 O2 = + 1.0000 U+++ + 3.0000 H2O - log_k 199.7683 - -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) -# Enthalpy of formation: -126.98 kJ/mol - -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003 -# -Range: 0-200 - -UI3 - UI3 = + 1.0000 U+++ + 3.0000 I- - log_k 29.0157 - -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 -# Enthalpy of formation: -467.4 kJ/mol - -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002 -# -Range: 0-300 - -UI4 - UI4 = + 1.0000 U++++ + 4.0000 I- - log_k 39.3102 - -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 -# Enthalpy of formation: -518.8 kJ/mol - -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002 -# -Range: 0-300 - -UN - UN +3.0000 H+ = + 1.0000 NH3 + 1.0000 U+++ - log_k 41.7130 - -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN -# Enthalpy of formation: -290 kJ/mol - -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006 -# -Range: 0-300 - -UN1.59(alpha) - UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2 = + 1.0000 UO2+ + 1.5900 NH3 - log_k 38.3930 - -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) -# Enthalpy of formation: -379.2 kJ/mol - -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002 -# -Range: 0-200 - -UN1.73(alpha) - UN1.73 +2.0950 H2O +1.0000 H+ = + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3 - log_k 27.2932 - -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) -# Enthalpy of formation: -398.5 kJ/mol - -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002 -# -Range: 0-200 - -UO2(AsO3)2 - UO2(AsO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H2AsO4- - log_k 6.9377 - -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 -# Enthalpy of formation: -2156.6 kJ/mol - -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002 -# -Range: 0-300 - -UO2(IO3)2 - UO2(IO3)2 = + 1.0000 UO2++ + 2.0000 IO3- - log_k -7.2871 - -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 -# Enthalpy of formation: -1461.28 kJ/mol - -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001 -# -Range: 0-200 - -UO2(NO3)2 - UO2(NO3)2 = + 1.0000 UO2++ + 2.0000 NO3- - log_k 11.9598 - -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 -# Enthalpy of formation: -1351 kJ/mol - -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001 -# -Range: 0-200 - -UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3- - log_k 4.9446 - -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O -# Enthalpy of formation: -1978.7 kJ/mol - -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001 -# -Range: 0-300 - -UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O - log_k 3.7161 - -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O -# Enthalpy of formation: -2280.4 kJ/mol - -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001 -# -Range: 0-300 - -UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O - log_k 2.3189 - -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O -# Enthalpy of formation: -3167.5 kJ/mol - -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001 -# -Range: 0-300 - -UO2(NO3)2:H2O - UO2(NO3)2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3- - log_k 8.5103 - -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O -# Enthalpy of formation: -1664 kJ/mol - -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001 -# -Range: 0-200 - -UO2(OH)2(beta) - UO2(OH)2 +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O - log_k 4.9457 - -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) -# Enthalpy of formation: -1533.8 kJ/mol - -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001 -# -Range: 0-300 - -UO2(PO3)2 - UO2(PO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4-- - log_k -16.2805 - -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 -# Enthalpy of formation: -2973 kJ/mol - -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002 -# -Range: 0-300 - -UO2(am) - UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O - log_k 0.1091 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) -# Enthalpy of formation: 0 kcal/mol - -UO2.25 - UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O - log_k -4.8193 - -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 -# Enthalpy of formation: -1128.3 kJ/mol - -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002 -# -Range: 0-300 - -UO2.25(beta) - UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O - log_k -4.7593 - -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) -# Enthalpy of formation: -1127.4 kJ/mol - -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001 -# -Range: 0-300 - -UO2.3333(beta) -# UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O - (UO2.3333)2 + 8.0000 H+ = 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O - log_k -27.7177 - -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) -# Enthalpy of formation: -1142 kJ/mol - -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005 -# -Range: 0-300 - -UO2.6667 -# UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O - (UO2.6667)2 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O - log_k -43.6051 - -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 -# Enthalpy of formation: -1191.6 kJ/mol - -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006 -# -Range: 0-300 - -UO2Br2 - UO2Br2 = + 1.0000 UO2++ + 2.0000 Br- - log_k 16.5103 - -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 -# Enthalpy of formation: -1137.4 kJ/mol - -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002 -# -Range: 0-300 - -UO2Br2:3H2O - UO2Br2:3H2O = + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O - log_k 9.4113 - -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O -# Enthalpy of formation: -2058 kJ/mol - -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001 -# -Range: 0-200 - -UO2Br2:H2O - UO2Br2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br- - log_k 12.1233 - -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O -# Enthalpy of formation: -1455.9 kJ/mol - -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001 -# -Range: 0-200 - -UO2BrOH:2H2O - UO2BrOH:2H2O +1.0000 H+ = + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O - log_k 4.2026 - -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O -# Enthalpy of formation: -1958.2 kJ/mol - -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001 -# -Range: 0-200 - -UO2CO3 - UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ - log_k -4.1267 - -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 -# Enthalpy of formation: -1689.65 kJ/mol - -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001 -# -Range: 0-200 - -UO2Cl - UO2Cl = + 1.0000 Cl- + 1.0000 UO2+ - log_k -0.5154 - -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl -# Enthalpy of formation: -1171.1 kJ/mol - -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001 -# -Range: 0-300 - -UO2Cl2 - UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 12.1394 - -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 -# Enthalpy of formation: -1243.6 kJ/mol - -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002 -# -Range: 0-300 - -UO2Cl2:3H2O - UO2Cl2:3H2O = + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O - log_k 5.6163 - -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O -# Enthalpy of formation: -2164.8 kJ/mol - -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001 -# -Range: 0-200 - -UO2Cl2:H2O - UO2Cl2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl- - log_k 8.2880 - -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O -# Enthalpy of formation: -1559.8 kJ/mol - -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001 -# -Range: 0-200 - -UO2ClOH:2H2O - UO2ClOH:2H2O +1.0000 H+ = + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O - log_k 2.3064 - -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O -# Enthalpy of formation: -2010.4 kJ/mol - -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001 -# -Range: 0-200 - -UO2F2 - UO2F2 = + 1.0000 UO2++ + 2.0000 F- - log_k -7.2302 - -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 -# Enthalpy of formation: -1653.5 kJ/mol - -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001 -# -Range: 0-300 - -UO2F2:3H2O - UO2F2:3H2O = + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O - log_k -7.3692 - -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O -# Enthalpy of formation: -2534.39 kJ/mol - -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001 -# -Range: 0-200 - -UO2FOH - UO2FOH +1.0000 H+ = + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++ - log_k -1.8426 - -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH -# Enthalpy of formation: -1598.48 kJ/mol - -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001 -# -Range: 0-200 - -UO2FOH:2H2O - UO2FOH:2H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O - log_k -2.6606 - -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O -# Enthalpy of formation: -2190.01 kJ/mol - -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001 -# -Range: 0-200 - -UO2FOH:H2O - UO2FOH:H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O - log_k -2.2838 - -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O -# Enthalpy of formation: -1894.5 kJ/mol - -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001 -# -Range: 0-200 - -UO2HPO4 - UO2HPO4 = + 1.0000 HPO4-- + 1.0000 UO2++ - log_k -12.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 -# Enthalpy of formation: 0 kcal/mol - -UO2HPO4:4H2O - UO2HPO4:4H2O = + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O - log_k -13.0231 - -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O -# Enthalpy of formation: -3469.97 kJ/mol - -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001 -# -Range: 0-200 - -UO2SO3 - UO2SO3 = + 1.0000 SO3-- + 1.0000 UO2++ - log_k -15.9812 - -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 -# Enthalpy of formation: -1661 kJ/mol - -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001 -# -Range: 0-200 - -UO2SO4 - UO2SO4 = + 1.0000 SO4-- + 1.0000 UO2++ - log_k 1.9681 - -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 -# Enthalpy of formation: -1845.14 kJ/mol - -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002 -# -Range: 0-300 - -UO2SO4:2.5H2O - UO2SO4:2.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O - log_k -1.4912 - -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O -# Enthalpy of formation: -2607 kJ/mol - -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001 -# -Range: 0-200 - -UO2SO4:3.5H2O - UO2SO4:3.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O - log_k -1.4805 - -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O -# Enthalpy of formation: -2901.6 kJ/mol - -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001 -# -Range: 0-200 - -UO2SO4:3H2O - UO2SO4:3H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O - log_k -1.4028 - -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O -# Enthalpy of formation: -2751.5 kJ/mol - -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001 -# -Range: 0-200 - -UO2SO4:H2O - UO2SO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++ - log_k -6.0233 - -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O -# Enthalpy of formation: -519.9 kcal/mol - -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001 -# -Range: 0-300 - -UO3(alpha) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 8.6391 - -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) -# Enthalpy of formation: -1217.5 kJ/mol - -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001 -# -Range: 0-300 - -UO3(beta) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 8.3095 - -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) -# Enthalpy of formation: -1220.3 kJ/mol - -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001 -# -Range: 0-300 - -UO3(gamma) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 7.7073 - -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) -# Enthalpy of formation: -1223.8 kJ/mol - -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001 -# -Range: 0-300 - -UO3:.9H2O(alpha) - UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O - log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) -# Enthalpy of formation: -1506.3 kJ/mol - -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001 -# -Range: 0-200 - -UO3:2H2O - UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O -# Enthalpy of formation: -1826.1 kJ/mol - -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001 -# -Range: 0-300 - -UOBr2 - UOBr2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br- - log_k 7.9722 - -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 -# Enthalpy of formation: -973.6 kJ/mol - -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002 -# -Range: 0-300 - -UOBr3 - UOBr3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br- - log_k 23.5651 - -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 -# Enthalpy of formation: -954 kJ/mol - -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002 -# -Range: 0-300 - -UOCl - UOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++ - log_k 10.3872 - -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl -# Enthalpy of formation: -833.9 kJ/mol - -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002 -# -Range: 0-300 - -UOCl2 - UOCl2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl- - log_k 5.4559 - -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 -# Enthalpy of formation: -1069.3 kJ/mol - -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002 -# -Range: 0-300 - -UOCl3 - UOCl3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl- - log_k 12.6370 - -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 -# Enthalpy of formation: -1140 kJ/mol - -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002 -# -Range: 0-300 - -UOF2 - UOF2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 F- - log_k -18.1473 - -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 -# Enthalpy of formation: -1504.6 kJ/mol - -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001 -# -Range: 0-200 - -UOF2:H2O - UOF2:H2O +2.0000 H+ = + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O - log_k -18.7019 - -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O -# Enthalpy of formation: -1802 kJ/mol - -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001 -# -Range: 0-200 - -UOF4 - UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- - log_k 4.5737 - -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 -# Enthalpy of formation: -1924.6 kJ/mol - -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001 -# -Range: 0-200 - -UOFOH - UOFOH +3.0000 H+ = + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O - log_k -8.9274 - -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH -# Enthalpy of formation: -1426.7 kJ/mol - -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001 -# -Range: 0-200 - -UOFOH:.5H2O - UOFOH:.5H2O +1.0000 H+ +0.5000 O2 = + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O - log_k 24.5669 - -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O -# Enthalpy of formation: -1576.1 kJ/mol - -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002 -# -Range: 0-200 - -UP - UP +2.0000 O2 +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 U+++ - log_k 233.4928 - -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP -# Enthalpy of formation: -269.8 kJ/mol - -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005 -# -Range: 0-300 - -UP2 - UP2 +3.2500 O2 +1.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4-- - log_k 360.5796 - -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 -# Enthalpy of formation: -304 kJ/mol - -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005 -# -Range: 0-300 - -UP2O7 - UP2O7 +1.0000 H2O = + 1.0000 U++++ + 2.0000 HPO4-- - log_k -32.9922 - -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 -# Enthalpy of formation: -2852 kJ/mol - -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002 -# -Range: 0-300 - -UP2O7:20H2O - UP2O7:20H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O - log_k -28.6300 - -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O -# Enthalpy of formation: 0 kcal/mol - -UPO5 - UPO5 +1.0000 H2O = + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+ - log_k -19.5754 - -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 -# Enthalpy of formation: -2064 kJ/mol - -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001 -# -Range: 0-300 - -US - US +2.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++ - log_k 46.6547 - -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US -# Enthalpy of formation: -322.2 kJ/mol - -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002 -# -Range: 0-300 - -US1.9 - US1.9 +1.9000 H+ = + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS- - log_k -2.2816 - -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 -# Enthalpy of formation: -509.9 kJ/mol - -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002 -# -Range: 0-300 - -US2 - US2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HS- - log_k -2.3324 - -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 -# Enthalpy of formation: -520.4 kJ/mol - -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002 -# -Range: 0-300 - -US3 - US3 +2.0000 H2O = + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS- - log_k -16.6370 - -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 -# Enthalpy of formation: -539.6 kJ/mol - -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001 -# -Range: 0-300 - -USb - USb +3.0000 H+ +1.5000 O2 = + 1.0000 Sb(OH)3 + 1.0000 U+++ - log_k 176.0723 - -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb -# Enthalpy of formation: -138.5 kJ/mol - -USb2 - USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O = + 1.0000 U+++ + 2.0000 Sb(OH)3 - log_k 223.1358 - -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 -# Enthalpy of formation: -173.6 kJ/mol - -Uranium-selenide - 1.0USe +1.7500 O2 +1.0000 H+ = + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++ - log_k 125.6086 - -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide -# Enthalpy of formation: -275.7 kJ/mol - -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002 -# -Range: 0-300 - -USe2(alpha) - USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- - log_k 125.4445 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) -# Enthalpy of formation: -427 kJ/mol - -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002 -# -Range: 0-300 - -USe2(beta) - USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- - log_k 125.2868 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) -# Enthalpy of formation: -427 kJ/mol - -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002 -# -Range: 0-300 - -USe3 - USe3 +3.7500 O2 +1.5000 H2O = + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3-- - log_k 147.2214 - -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 -# Enthalpy of formation: -452 kJ/mol - -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002 -# -Range: 0-200 - -Umangite - Cu3Se2 = + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se-- - log_k -93.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite -# Enthalpy of formation: -25 kcal/mol - -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002 -# -Range: 0-200 - -Uraninite - UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O - log_k -4.8372 - -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite -# Enthalpy of formation: -1085 kJ/mol - -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001 -# -Range: 0-300 - -Uranocircite - Ba(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -19.8057 - -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite -# Enthalpy of formation: -1215.94 kcal/mol - -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001 -# -Range: 0-200 - -Uranophane - Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O - log_k 17.2850 - -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane -# Enthalpy of formation: 0 kcal/mol - -V - V +3.0000 H+ +0.7500 O2 = + 1.0000 V+++ + 1.5000 H2O - log_k 106.9435 - -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V -# Enthalpy of formation: 0 kJ/mol - -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005 -# -Range: 0-300 - -V2O4 - V2O4 +4.0000 H+ = + 2.0000 H2O + 2.0000 VO++ - log_k 8.5719 - -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 -# Enthalpy of formation: -1427.31 kJ/mol - -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002 -# -Range: 0-300 - -V3O5 - V3O5 +8.0000 H+ = + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O - log_k 13.4312 - -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 -# Enthalpy of formation: -1933.17 kJ/mol - -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002 -# -Range: 0-200 - -V4O7 - V4O7 +10.0000 H+ = + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O - log_k 18.7946 - -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 -# Enthalpy of formation: -2639.56 kJ/mol - -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002 -# -Range: 0-200 - -Vaesite - NiS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS- - log_k -26.7622 - -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite -# Enthalpy of formation: -32.067 kcal/mol - -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002 -# -Range: 0-200 - -Vivianite - Fe3(PO4)2:8H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O - log_k -4.7237 - -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite -# Enthalpy of formation: 0 kcal/mol - -W - W +1.5000 O2 +1.0000 H2O = + 1.0000 WO4-- + 2.0000 H+ - log_k 123.4334 - -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W -# Enthalpy of formation: 0 kJ/mol - -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002 -# -Range: 0-300 - -Wairakite - CaAl2Si4O10(OH)4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O - log_k 18.0762 - -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite -# Enthalpy of formation: -1579.33 kcal/mol - -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006 -# -Range: 0-300 - -Weeksite - K2(UO2)2(Si2O5)3:4H2O +6.0000 H+ = + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O - log_k 15.3750 - -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite -# Enthalpy of formation: 0 kcal/mol - -Whitlockite - Ca3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ca++ - log_k -4.2249 - -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite -# Enthalpy of formation: -4096.77 kJ/mol - -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002 -# -Range: 0-300 - -Wilkmanite - Ni3Se4 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se-- - log_k -152.8793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite -# Enthalpy of formation: -60.285 kcal/mol - -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005 -# -Range: 0-300 - -Witherite - BaCO3 +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HCO3- - log_k -2.9965 - -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite -# Enthalpy of formation: -297.5 kcal/mol - -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 -# -Range: 0-300 - -Wollastonite - CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 - log_k 13.7605 - -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite -# Enthalpy of formation: -389.59 kcal/mol - -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005 -# -Range: 0-300 - -Wurtzite - ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ - log_k -9.1406 - -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite -# Enthalpy of formation: -45.85 kcal/mol - -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001 -# -Range: 0-300 - -Wustite - Fe.947O +2.0000 H+ = + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O - log_k 12.4113 - -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite -# Enthalpy of formation: -266.265 kJ/mol - -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002 -# -Range: 0-300 - -Xonotlite - Ca6Si6O17(OH)2 +12.0000 H+ = + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O - log_k 91.8267 - -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite -# Enthalpy of formation: -2397.25 kcal/mol - -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002 -# -Range: 0-200 - -Y - Y +3.0000 H+ +0.7500 O2 = + 1.0000 Y+++ + 1.5000 H2O - log_k 184.5689 - -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y -# Enthalpy of formation: 0 kJ/mol - -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002 -# -Range: 0-300 - -Yb - Yb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Yb++ - log_k 137.1930 - -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb -# Enthalpy of formation: 0 kJ/mol - -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002 -# -Range: 0-300 - -Yb(OH)3 - Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O - log_k 14.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Yb(OH)3(am) - Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Yb2(CO3)3 - Yb2(CO3)3 +3.0000 H+ = + 2.0000 Yb+++ + 3.0000 HCO3- - log_k -2.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Yb2O3 - Yb2O3 +6.0000 H+ = + 2.0000 Yb+++ + 3.0000 H2O - log_k 47.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 -# Enthalpy of formation: 0 kcal/mol - -YbF3:.5H2O - YbF3:.5H2O = + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F- - log_k -16.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -YbPO4:10H2O - YbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O - log_k -11.7782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Zincite - ZnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Zn++ - log_k 11.2087 - -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite -# Enthalpy of formation: -350.46 kJ/mol - -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002 -# -Range: 0-300 - -Zircon - ZrSiO4 +2.0000 H+ = + 1.0000 SiO2 + 1.0000 Zr(OH)2++ - log_k -15.4193 - -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon -# Enthalpy of formation: -2033.4 kJ/mol - -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005 -# -Range: 0-300 - -Zn - Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ - log_k 68.8035 - -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn -# Enthalpy of formation: 0 kJ/mol - -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002 -# -Range: 0-300 - -Zn(BO2)2 - Zn(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Zn++ + 2.0000 B(OH)3 - log_k 8.3130 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 -# Enthalpy of formation: 0 kcal/mol - -Zn(ClO4)2:6H2O - Zn(ClO4)2:6H2O = + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O - log_k 5.6474 - -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O -# Enthalpy of formation: -2133.39 kJ/mol - -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002 -# -Range: 0-200 - -Zn(IO3)2 - Zn(IO3)2 = + 1.0000 Zn++ + 2.0000 IO3- - log_k -5.3193 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 -# Enthalpy of formation: 0 kcal/mol - -Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O - log_k 3.4102 - -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O -# Enthalpy of formation: -2306.8 kJ/mol - -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001 -# -Range: 0-200 - -Zn(OH)2(beta) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.9341 - -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) -# Enthalpy of formation: -641.851 kJ/mol - -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002 -# -Range: 0-200 - -Zn(OH)2(epsilon) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.6625 - -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) -# Enthalpy of formation: -643.281 kJ/mol - -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002 -# -Range: 0-200 - -Zn(OH)2(gamma) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.8832 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) -# Enthalpy of formation: 0 kcal/mol - -Zn2(OH)3Cl - Zn2(OH)3Cl +3.0000 H+ = + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O - log_k 15.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl -# Enthalpy of formation: 0 kcal/mol - -Zn2SO4(OH)2 - Zn2SO4(OH)2 +2.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++ - log_k 7.5816 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 -# Enthalpy of formation: 0 kcal/mol - -Zn2SiO4 - Zn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++ - log_k 13.8695 - -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 -# Enthalpy of formation: -1636.75 kJ/mol - -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000 -# -Range: 0-200 - -Zn2TiO4 - Zn2TiO4 +4.0000 H+ = + 1.0000 Ti(OH)4 + 2.0000 Zn++ - log_k 12.3273 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 -# Enthalpy of formation: -1647.85 kJ/mol - -Zn3(AsO4)2 - Zn3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Zn++ - log_k 9.3122 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol - -Zn3O(SO4)2 - Zn3O(SO4)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++ - log_k 19.1188 - -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 -# Enthalpy of formation: -2306.95 kJ/mol - -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002 -# -Range: 0-200 - -Zn5(NO3)2(OH)8 - Zn5(NO3)2(OH)8 +8.0000 H+ = + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O - log_k 42.6674 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 -# Enthalpy of formation: 0 kcal/mol - -ZnBr2 - ZnBr2 = + 1.0000 Zn++ + 2.0000 Br- - log_k 7.5787 - -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 -# Enthalpy of formation: -328.63 kJ/mol - -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001 -# -Range: 0-200 - -ZnBr2:2H2O - ZnBr2:2H2O = + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O - log_k 5.2999 - -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O -# Enthalpy of formation: -937.142 kJ/mol - -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001 -# -Range: 0-200 - -ZnCO3:H2O - ZnCO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++ - log_k 0.1398 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O -# Enthalpy of formation: 0 kcal/mol - -ZnCl2 - ZnCl2 = + 1.0000 Zn++ + 2.0000 Cl- - log_k 7.0880 - -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 -# Enthalpy of formation: -415.09 kJ/mol - -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001 -# -Range: 0-200 - -ZnCl2(NH3)2 - ZnCl2(NH3)2 = + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3 - log_k -6.9956 - -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 -# Enthalpy of formation: -677.427 kJ/mol - -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000 -# -Range: 0-200 - -ZnCl2(NH3)4 - ZnCl2(NH3)4 = + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3 - log_k -6.6955 - -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 -# Enthalpy of formation: -869.093 kJ/mol - -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000 -# -Range: 0-200 - -ZnCl2(NH3)6 - ZnCl2(NH3)6 = + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3 - log_k -4.7311 - -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 -# Enthalpy of formation: -1052.99 kJ/mol - -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001 -# -Range: 0-200 - -ZnCr2O4 - ZnCr2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 7.9161 - -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 -# Enthalpy of formation: -370.88 kcal/mol - -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002 -# -Range: 0-200 - -ZnF2 - ZnF2 = + 1.0000 Zn++ + 2.0000 F- - log_k -0.4418 - -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 -# Enthalpy of formation: -764.206 kJ/mol - -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002 -# -Range: 0-300 - -ZnI2 - ZnI2 = + 1.0000 Zn++ + 2.0000 I- - log_k 7.3885 - -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 -# Enthalpy of formation: -207.957 kJ/mol - -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001 -# -Range: 0-200 - -ZnSO4 - ZnSO4 = + 1.0000 SO4-- + 1.0000 Zn++ - log_k 3.5452 - -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 -# Enthalpy of formation: -982.855 kJ/mol - -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001 -# -Range: 0-200 - -ZnSO4:6H2O - ZnSO4:6H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O - log_k -1.6846 - -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O -# Enthalpy of formation: -2777.61 kJ/mol - -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001 -# -Range: 0-200 - -ZnSO4:7H2O - ZnSO4:7H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O - log_k -1.8683 - -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O -# Enthalpy of formation: -3077.9 kJ/mol - -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001 -# -Range: 0-200 - -ZnSO4:H2O - ZnSO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++ - log_k -0.5383 - -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O -# Enthalpy of formation: -1304.54 kJ/mol - -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001 -# -Range: 0-200 - -ZnSeO3:H2O - ZnSeO3:H2O = + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++ - log_k -6.7408 - -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O -# Enthalpy of formation: -930.511 kJ/mol - -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000 -# -Range: 0-200 - -Zoisite - Ca2Al3(SiO4)3OH +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 43.3017 - -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite -# Enthalpy of formation: -1643.69 kcal/mol - -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002 -# -Range: 0-300 - -Zr - Zr +2.0000 H+ +1.0000 O2 = + 1.0000 Zr(OH)2++ - log_k 177.6471 - -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr -# Enthalpy of formation: 0 kJ/mol - -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005 -# -Range: 0-300 - -ZrB2 - ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2 = + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++ - log_k 103.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 -# Enthalpy of formation: -326.628 kJ/mol - -ZrC - ZrC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++ - log_k 207.0906 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC -# Enthalpy of formation: -203.008 kJ/mol - -ZrCl - ZrCl +3.0000 H+ +0.7500 O2 = + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O - log_k 130.9450 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl -# Enthalpy of formation: -303.211 kJ/mol - -ZrCl2 - ZrCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl- - log_k 96.3205 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 -# Enthalpy of formation: -531.021 kJ/mol - -ZrCl3 - ZrCl3 +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl- - log_k 62.4492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 -# Enthalpy of formation: -754.997 kJ/mol - -ZrCl4 - ZrCl4 = + 1.0000 Zr++++ + 4.0000 Cl- - log_k 27.9824 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 -# Enthalpy of formation: -980.762 kJ/mol - -ZrF4(beta) - ZrF4 = + 1.0000 Zr++++ + 4.0000 F- - log_k -27.7564 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) -# Enthalpy of formation: -1911.26 kJ/mol - -ZrH2 - ZrH2 +4.0000 H+ +1.5000 O2 = + 1.0000 Zr++++ + 3.0000 H2O - log_k 198.3224 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 -# Enthalpy of formation: -168.946 kJ/mol - -ZrN - ZrN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++ - log_k 59.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN -# Enthalpy of formation: -365 kJ/mol - -O-phthalic_acid - H2O_phthalate = + 1.0000 O_phthalate-2 + 2.0000 H+ - log_k -9.7755 - -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid -# Enthalpy of formation: -186.88 kJ/mol - -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001 -# -Range: 0-200 -Br2(l) - Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ - log_k -6.5419 - -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) -# Enthalpy of formation: 0 kJ/mol - -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001 -# -Range: 0-300 - -Hg(l) - Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ - log_k 14.1505 - -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) -# Enthalpy of formation: 0 kcal/mol - -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002 -# -Range: 0-300 - -Ag(g) - Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ - log_k 51.0924 - -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) -# Enthalpy of formation: 284.9 kJ/mol - -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Al(g) - Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O - log_k 200.6258 - -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) -# Enthalpy of formation: 330 kJ/mol - -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003 -# -Range: 0-200 - -Am(g) - Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O - log_k 211.7865 - -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) -# Enthalpy of formation: 283.8 kJ/mol - -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -AmF3(g) - AmF3 = + 1.0000 Am+++ + 3.0000 F- - log_k 49.8631 - -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) -# Enthalpy of formation: -1166.9 kJ/mol - -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002 -# -Range: 0-200 - -Ar(g) - Ar = + 1.0000 Ar - log_k -2.8587 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005 -# -Range: 0-300 - -B(g) - B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 - log_k 200.8430 - -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) -# Enthalpy of formation: 565 kJ/mol - -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002 -# -Range: 0-200 - -BF3(g) - BF3 +3.0000 H2O = + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ - log_k -2.9664 - -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) -# Enthalpy of formation: -1136 kJ/mol - -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000 -# -Range: 0-200 - -Be(g) - Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O - log_k 361.9343 - -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) -# Enthalpy of formation: 0 kcal/mol - -Br2(g) - Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ - log_k -5.9979 - -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) -# Enthalpy of formation: 30.91 kJ/mol - -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001 -# -Range: 0-200 - -C(g) - C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- - log_k 181.7723 - -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) -# Enthalpy of formation: 716.68 kJ/mol - -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002 -# -Range: 0-200 - -C2H4(g) - C2H4 = + 1.0000 C2H4 - log_k -2.3236 - -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) -# Enthalpy of formation: 12.5 kcal/mol - -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005 -# -Range: 0-300 - -CH4(g) - CH4 = + 1.0000 CH4 - log_k -2.8502 - -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) -# Enthalpy of formation: -17.88 kcal/mol - -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 -# -Range: 0-300 - -CO(g) -# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- -# log_k 38.6934 -# -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 -# -Range: 0-300 - CO = CO - log_k -3.0068 - -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) -# Enthalpy of formation: -26.416 kcal/mol - -analytic -8.0849e+000 9.2114e-003 0.0000e+000 0.0000e+000 2.0813e+005 -# -Range: 0-300 - -CO2(g) - CO2 +1.0000 H2O = + 1.0000 H+ + 1.0000 HCO3- - log_k -7.8136 - -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) -# Enthalpy of formation: -94.051 kcal/mol - -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001 -# -Range: 0-300 - -Ca(g) - Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O - log_k 165.0778 - -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) -# Enthalpy of formation: 177.8 kJ/mol - -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Cd(g) - Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O - log_k 70.1363 - -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) -# Enthalpy of formation: 111.8 kJ/mol - -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Cl2(g) - Cl2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ - log_k 3.0004 - -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) -# Enthalpy of formation: 0 kJ/mol - -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001 -# -Range: 0-200 - -Cs(g) - Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ - log_k 81.2805 - -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) -# Enthalpy of formation: 76.5 kJ/mol - -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002 -# -Range: 0-200 - -Cu(g) - Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O - log_k 83.6618 - -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) -# Enthalpy of formation: 337.4 kJ/mol - -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -F2(g) - F2 +1.0000 H2O = + 0.5000 O2 + 2.0000 F- + 2.0000 H+ - log_k 55.7197 - -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) -# Enthalpy of formation: 0 kJ/mol - -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002 -# -Range: 0-200 - -H2(g) -# H2 +0.5000 O2 = + 1.0000 H2O -# log_k 43.0016 -# -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 -# -Range: 0-300 - H2 = H2 - log_k -3.1050 - -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 -# -Range: 0-300 - -H2O(g) - H2O = + 1.0000 H2O - log_k 1.5854 - -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) -# Enthalpy of formation: -57.935 kcal/mol - -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001 -# -Range: 0-300 - -H2S(g) - H2S = + 1.0000 H+ + 1.0000 HS- - log_k -7.9759 - -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) -# Enthalpy of formation: -4.931 kcal/mol - -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 -# -Range: 0-300 - -HBr(g) - HBr = + 1.0000 Br- + 1.0000 H+ - log_k 8.8815 - -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) -# Enthalpy of formation: -36.29 kJ/mol - -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001 -# -Range: 0-200 - -HCl(g) - HCl = + 1.0000 Cl- + 1.0000 H+ - log_k 6.3055 - -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) -# Enthalpy of formation: -92.31 kJ/mol - -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001 -# -Range: 0-200 - -HF(g) - HF = + 1.0000 F- + 1.0000 H+ - log_k 1.1126 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) -# Enthalpy of formation: 619.234 kJ/mol - -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001 -# -Range: 0-200 - -HI(g) - HI = + 1.0000 H+ + 1.0000 I- - log_k 9.3944 - -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) -# Enthalpy of formation: 26.5 kJ/mol - -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -He(g) - He = + 1.0000 He - log_k -3.4143 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004 -# -Range: 0-300 - -Hf(g) - Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O - log_k 290.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) -# Enthalpy of formation: 0 kJ/mol - -Hg(g) - Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ - log_k 19.7290 - -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) -# Enthalpy of formation: 61.38 kJ/mol - -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002 -# -Range: 0-200 - -I2(g) - I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- - log_k -21.4231 - -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) -# Enthalpy of formation: 62.42 kJ/mol - -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002 -# -Range: 0-200 - -K(g) - K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ - log_k 81.5815 - -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) -# Enthalpy of formation: 89 kJ/mol - -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002 -# -Range: 0-200 - -Kr(g) - Kr = + 1.0000 Kr - log_k -2.6051 - -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005 -# -Range: 0-300 - -Li(g) - Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ - log_k 94.9423 - -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) -# Enthalpy of formation: 159.3 kJ/mol - -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002 -# -Range: 0-200 - -Mg(g) - Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ - log_k 142.2494 - -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) -# Enthalpy of formation: 147.1 kJ/mol - -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002 -# -Range: 0-200 - -N2(g) -# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 -# log_k -119.6473 -# -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 -# -Range: 0-300 - N2 = N2 - log_k -3.1864 - -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -7.6452e+000 7.9606e-003 0.0000e+000 0.0000e+000 1.8604e+005 -# -Range: 0-300 -NH3(g) - NH3 = + 1.0000 NH3 - log_k 1.7966 - -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) -# Enthalpy of formation: -11.021 kcal/mol - -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 -# -Range: 0-300 - -NO(g) - NO +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO2- - log_k 0.7554 - -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) -# Enthalpy of formation: 90.241 kJ/mol - -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001 -# -Range: 0-300 - -NO2(g) - NO2 +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO3- - log_k 8.3673 - -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) -# Enthalpy of formation: 33.154 kJ/mol - -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002 -# -Range: 0-300 - -Na(g) - Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ - log_k 80.8640 - -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) -# Enthalpy of formation: 107.5 kJ/mol - -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Ne(g) - Ne = + 1.0000 Ne - log_k -3.3462 - -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005 -# -Range: 0-300 - -O2(g) - O2 = + 1.0000 O2 - log_k -2.8983 - -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 -# -Range: 0-300 - -Pb(g) - Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ - log_k 75.6090 - -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) -# Enthalpy of formation: 195.2 kJ/mol - -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002 -# -Range: 0-200 - -Rb(g) - Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ - log_k 80.4976 - -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) -# Enthalpy of formation: 80.9 kJ/mol - -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002 -# -Range: 0-200 - -Rn(g) - Rn = + 1.0000 Rn - log_k -2.0451 - -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005 -# -Range: 0-300 - -RuCl3(g) - RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- - log_k 41.5503 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) -# Enthalpy of formation: 16.84 kJ/mol - -RuO3(g) - RuO3 +1.0000 H2O = + 1.0000 RuO4-- + 2.0000 H+ - log_k 2.3859 - -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) -# Enthalpy of formation: -70.868 kJ/mol - -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001 -# -Range: 0-200 - -S2(g) - S2 +2.0000 H2O = + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ - log_k -7.1449 - -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) -# Enthalpy of formation: 30.681 kcal/mol - -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001 -# -Range: 0-300 - -SO2(g) - SO2 = SO2 - log_k 0.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -2.0205e+001 2.8861e-003 1.4862e+003 5.2958e+000 1.2721e+005 -# -Range: 0-300 - -Si(g) - Si +1.0000 O2 = + 1.0000 SiO2 - log_k 219.9509 - -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) -# Enthalpy of formation: 450 kJ/mol - -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002 -# -Range: 0-200 - -SiF4(g) - SiF4 +2.0000 H2O = + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ - log_k -15.1931 - -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) -# Enthalpy of formation: -1615 kJ/mol - -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002 -# -Range: 0-200 - -Sn(g) - Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ - log_k 94.5019 - -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) -# Enthalpy of formation: 301.2 kJ/mol - -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002 -# -Range: 0-200 - -Tc2O7(g) - Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- - log_k 21.3593 - -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) -# Enthalpy of formation: -988.569 kJ/mol - -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001 -# -Range: 0-200 - -Th(g) - Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O - log_k 307.8413 - -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) -# Enthalpy of formation: 602 kJ/mol - -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003 -# -Range: 0-200 - -Ti(g) - Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 - log_k 224.3510 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) -# Enthalpy of formation: 473 kJ/mol - -TiBr4(g) - TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ - log_k 36.6695 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) -# Enthalpy of formation: -549.339 kJ/mol - -TiCl4(g) - TiCl4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ - log_k 28.0518 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) -# Enthalpy of formation: -763.2 kJ/mol - -TiO(g) - TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 - log_k 145.5711 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) -# Enthalpy of formation: 17.144 kJ/mol - -U(g) - U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 298.3441 - -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) -# Enthalpy of formation: 533 kJ/mol - -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003 -# -Range: 0-300 - -U2Cl10(g) - U2Cl10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- - log_k 82.7621 - -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) -# Enthalpy of formation: -1967.9 kJ/mol - -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002 -# -Range: 0-300 - -U2Cl8(g) - U2Cl8 = + 2.0000 U++++ + 8.0000 Cl- - log_k 82.4059 - -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) -# Enthalpy of formation: -1749.6 kJ/mol - -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002 -# -Range: 0-300 - -U2F10(g) - U2F10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- - log_k -12.2888 - -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) -# Enthalpy of formation: -4021 kJ/mol - -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002 -# -Range: 0-300 - -UBr(g) - UBr +1.0000 O2 = + 1.0000 Br- + 1.0000 UO2+ - log_k 224.8412 - -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) -# Enthalpy of formation: 247 kJ/mol - -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006 -# -Range: 0-300 - -UBr2(g) - UBr2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Br- - log_k 192.6278 - -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) -# Enthalpy of formation: -31 kJ/mol - -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003 -# -Range: 0-300 - -UBr3(g) - UBr3 = + 1.0000 U+++ + 3.0000 Br- - log_k 67.8918 - -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) -# Enthalpy of formation: -364 kJ/mol - -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002 -# -Range: 0-300 - -UBr4(g) - UBr4 = + 1.0000 U++++ + 4.0000 Br- - log_k 54.2926 - -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) -# Enthalpy of formation: -610.1 kJ/mol - -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002 -# -Range: 0-300 - -UBr5(g) - UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- - log_k 61.4272 - -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) -# Enthalpy of formation: -637.745 kJ/mol - -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002 -# -Range: 0-300 - -UCl(g) - UCl +1.0000 O2 = + 1.0000 Cl- + 1.0000 UO2+ - log_k 221.7887 - -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) -# Enthalpy of formation: 188.2 kJ/mol - -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003 -# -Range: 0-300 - -UCl2(g) - UCl2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 183.7912 - -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) -# Enthalpy of formation: -163 kJ/mol - -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002 -# -Range: 0-300 - -UCl3(g) - UCl3 = + 1.0000 U+++ + 3.0000 Cl- - log_k 58.6335 - -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) -# Enthalpy of formation: -537.1 kJ/mol - -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002 -# -Range: 0-300 - -UCl4(g) - UCl4 = + 1.0000 U++++ + 4.0000 Cl- - log_k 46.3988 - -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) -# Enthalpy of formation: -818.1 kJ/mol - -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002 -# -Range: 0-300 - -UCl5(g) - UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- - log_k 54.5311 - -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) -# Enthalpy of formation: -882.5 kJ/mol - -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002 -# -Range: 0-300 - -UCl6(g) - UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- - log_k 63.4791 - -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) -# Enthalpy of formation: -987.5 kJ/mol - -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002 -# -Range: 0-300 - -UF(g) - UF +1.0000 O2 = + 1.0000 F- + 1.0000 UO2+ - log_k 206.2684 - -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) -# Enthalpy of formation: -52 kJ/mol - -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003 -# -Range: 0-300 - -UF2(g) - UF2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 F- - log_k 172.3563 - -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) -# Enthalpy of formation: -530 kJ/mol - -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005 -# -Range: 0-300 - -UF3(g) - UF3 = + 1.0000 U+++ + 3.0000 F- - log_k 47.2334 - -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) -# Enthalpy of formation: -1054.2 kJ/mol - -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002 -# -Range: 0-300 - -UF4(g) - UF4 = + 1.0000 U++++ + 4.0000 F- - log_k 14.5980 - -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) -# Enthalpy of formation: -1601.2 kJ/mol - -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002 -# -Range: 0-300 - -UF5(g) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k 6.3801 - -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) -# Enthalpy of formation: -1910 kJ/mol - -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002 -# -Range: 0-300 - -UF6(g) - UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- - log_k 18.2536 - -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) -# Enthalpy of formation: -2148.6 kJ/mol - -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002 -# -Range: 0-300 - -UI(g) - UI +1.0000 O2 = + 1.0000 I- + 1.0000 UO2+ - log_k 230.8161 - -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) -# Enthalpy of formation: 341 kJ/mol - -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003 -# -Range: 0-300 - -UI2(g) - UI2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 I- - log_k 194.5395 - -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) -# Enthalpy of formation: 100 kJ/mol - -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005 -# -Range: 0-300 - -UI3(g) - UI3 = + 1.0000 U+++ + 3.0000 I- - log_k 75.6033 - -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) -# Enthalpy of formation: -140 kJ/mol - -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002 -# -Range: 0-300 - -UI4(g) - UI4 = + 1.0000 U++++ + 4.0000 I- - log_k 64.3272 - -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) -# Enthalpy of formation: -308.8 kJ/mol - -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002 -# -Range: 0-300 - -UO(g) - UO +2.0000 H+ +1.0000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 211.6585 - -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) -# Enthalpy of formation: 30.5 kJ/mol - -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005 -# -Range: 0-300 - -UO2(g) - UO2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 125.6027 - -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) -# Enthalpy of formation: -477.8 kJ/mol - -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002 -# -Range: 0-300 - -UO2Cl2(g) - UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 47.9630 - -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) -# Enthalpy of formation: -971.6 kJ/mol - -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002 -# -Range: 0-300 - -UO2F2(g) - UO2F2 = + 1.0000 UO2++ + 2.0000 F- - log_k 34.6675 - -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) -# Enthalpy of formation: -1352.5 kJ/mol - -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002 -# -Range: 0-300 - -UO3(g) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 70.9480 - -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) -# Enthalpy of formation: -799.2 kJ/mol - -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002 -# -Range: 0-300 - -UOF4(g) - UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- - log_k 24.2848 - -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) -# Enthalpy of formation: -1762 kJ/mol - -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002 -# -Range: 0-300 - -Xe(g) - Xe = + 1.0000 Xe - log_k -2.3640 - -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005 -# -Range: 0-300 - -Zn(g) - Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ - log_k 85.4140 - -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) -# Enthalpy of formation: 130.4 kJ/mol - -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Zr(g) - Zr +4.0000 H+ +1.0000 O2 = + 1.0000 Zr++++ + 2.0000 H2O - log_k 277.1324 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) -# Enthalpy of formation: 608.948 kJ/mol - -ZrF4(g) - ZrF4 = + 1.0000 Zr++++ + 4.0000 F- - log_k 142.9515 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) -# Enthalpy of formation: -858.24 kJ/mol - -EXCHANGE_MASTER_SPECIES - X X- -EXCHANGE_SPECIES - X- = X- - log_k 0.0 - - Na+ + X- = NaX - log_k 0.0 - -llnl_gamma 4.0 - - K+ + X- = KX - log_k 0.7 - -llnl_gamma 3.0 - delta_h -4.3 # Jardine & Sparks, 1984 - - Li+ + X- = LiX - log_k -0.08 - -llnl_gamma 6.0 - delta_h 1.4 # Merriam & Thomas, 1956 - - NH4+ + X- = NH4X - log_k 0.6 - -llnl_gamma 2.5 - delta_h -2.4 # Laudelout et al., 1968 - - Ca+2 + 2X- = CaX2 - log_k 0.8 - -llnl_gamma 6.0 - delta_h 7.2 # Van Bladel & Gheyl, 1980 - - Mg+2 + 2X- = MgX2 - log_k 0.6 - -llnl_gamma 8.0 - delta_h 7.4 # Laudelout et al., 1968 - - Sr+2 + 2X- = SrX2 - log_k 0.91 - -llnl_gamma 5.0 - delta_h 5.5 # Laudelout et al., 1968 - - Ba+2 + 2X- = BaX2 - log_k 0.91 - -llnl_gamma 5.0 - delta_h 4.5 # Laudelout et al., 1968 - - Mn+2 + 2X- = MnX2 - log_k 0.52 - -llnl_gamma 6.0 - - Fe+2 + 2X- = FeX2 - log_k 0.44 - -llnl_gamma 6.0 - - Cu+2 + 2X- = CuX2 - log_k 0.6 - -llnl_gamma 6.0 - - Zn+2 + 2X- = ZnX2 - log_k 0.8 - -llnl_gamma 6.0 - - Cd+2 + 2X- = CdX2 - log_k 0.8 - -llnl_gamma 5.0 - - Pb+2 + 2X- = PbX2 - log_k 1.05 - -llnl_gamma 4.5 - - Al+3 + 3X- = AlX3 - log_k 0.41 - -llnl_gamma 9.0 - - AlOH+2 + 2X- = AlOHX2 - log_k 0.89 - -llnl_gamma 4.5 - -SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH -SURFACE_SPECIES -# All surface data from -# Dzombak and Morel, 1990 -# -# -# Acid-base data from table 5.7 -# -# strong binding site--Hfo_s, - - Hfo_sOH = Hfo_sOH - log_k 0.0 - - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int - - Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int - -# weak binding site--Hfo_w - - Hfo_wOH = Hfo_wOH - log_k 0.0 - - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int - - Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int - -############################################### -# CATIONS # -############################################### -# -# Cations from table 10.1 or 10.5 -# -# Calcium - Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 - - Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -5.85 -# Strontium - Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 - - Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ - log_k -6.58 - - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 -# Barium - Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 - - Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 -# -# Cations from table 10.2 -# -# Cadmium - Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 - - Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.91 -# Zinc - Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 - - Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 -# Copper - Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 - - Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 # table 10.5 -# Lead - Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 - - Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 # table 10.5 -# -# Derived constants table 10.5 -# -# Magnesium - Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - log_k -4.6 -# Manganese - Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 - - Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 -# Iron - Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k 0.7 # LFER using table 10.5 - - Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - log_k -2.5 # LFER using table 10.5 - -############################################### -# ANIONS # -############################################### -# -# Anions from table 10.6 -# -# Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 - - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 - - Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 -# -# Anions from table 10.7 -# -# Borate - Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O - log_k 0.62 -# -# Anions from table 10.8 -# -# Sulfate - Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 - - Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 -# -# Derived constants table 10.10 -# - Hfo_wOH + F- + H+ = Hfo_wF + H2O - log_k 8.7 - - Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 -# -# Carbonate: Van Geen et al., 1994 reoptimized for HFO -# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L -# -# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O -# log_k 12.56 -# -# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O -# log_k 20.62 - -# 9/19/96 -# Added analytical expression for H2S, NH3, KSO4. -# Added species CaHSO4+. -# Added delta H for Goethite. - -RATES - -########### -#K-feldspar -########### -# -# Sverdrup, H.U., 1990, The kinetics of base cation release due to -# chemical weathering: Lund University Press, Lund, 246 p. -# -# Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.16 # 10% K-fsp, 0.1 mm cubes -# -m 1.94 -# -parms 1.36e4 0.1 - -K-feldspar - -start - 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s - 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) - 3 rem parm(2) = corrects for field rate relative to lab rate - 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) - - 10 dif_temp = 1/TK - 1/298 - 20 pk_H = 12.5 + 3134 * dif_temp - 30 pk_w = 15.3 + 1838 * dif_temp - 40 pk_OH = 14.2 + 3134 * dif_temp - 50 pk_CO2 = 14.6 + 1677 * dif_temp - #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC - 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 - 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 - #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 - 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time - 81 rem decrease rate on precipitation - 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 - 100 save moles - -end - -########### -#Albite -########### -# -# Sverdrup, H.U., 1990, The kinetics of base cation release due to -# chemical weathering: Lund University Press, Lund, 246 p. -# -# Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.43 # 2% Albite, 0.1 mm cubes -# -parms 2.72e3 0.1 - -Albite - -start - 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s - 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) - 3 rem parm(2) = corrects for field rate relative to lab rate - 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) - - 10 dif_temp = 1/TK - 1/298 - 20 pk_H = 12.5 + 3359 * dif_temp - 30 pk_w = 14.8 + 2648 * dif_temp - 40 pk_OH = 13.7 + 3359 * dif_temp - #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... - 50 pk_CO2 = 14.0 + 1677 * dif_temp - #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC - 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 - 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 - #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 - 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time - 81 rem decrease rate on precipitation - 90 if SR("Albite") > 1 then moles = moles * 0.1 - 100 save moles - -end - -######## -#Calcite -######## -# -# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, -# American Journal of Science, v. 278, p. 179-216. -# -# Example of KINETICS data block for calcite rate: -# -# KINETICS 1 -# Calcite -# -tol 1e-8 -# -m0 3.e-3 -# -m 3.e-3 -# -parms 5.0 0.6 -Calcite - -start - 1 rem Modified from Plummer and others, 1978 - 2 rem parm(1) = A/V, 1/m parm(2) = exponent for m/m0 - - 10 si_cc = si("Calcite") - 20 if (m <= 0 and si_cc < 0) then goto 200 - 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) ) - 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) ) - 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) ) - 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) ) - 70 t = 1 - 80 if m0 > 0 then t = m/m0 - 90 if t = 0 then t = 1 - 100 moles = parm(1) * (t)^parm(2) - 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O")) - 120 moles = moles * (1 - 10^(2/3*si_cc)) - 130 moles = moles * time - 140 if (moles > m) then moles = m - 150 if (moles >= 0) then goto 200 - 160 temp = tot("Ca") - 170 mc = tot("C(4)") - 180 if mc < temp then temp = mc - 190 if -moles > temp then moles = -temp - 200 save moles - -end - -####### -#Pyrite -####### -# -# Williamson, M.A. and Rimstidt, J.D., 1994, -# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. -# -# Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 2.0 0.67 .5 -0.11 -Pyrite - -start - 1 rem Williamson and Rimstidt, 1994 - 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) - 3 rem parm(3) = exp for O2 parm(4) = exp for H+ - - 10 if (m <= 0) then goto 200 - 20 if (si("Pyrite") >= 0) then goto 200 - 20 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) - 30 moles = 10^rate * time - 40 if (moles > m) then moles = m - 200 save moles - -end - -########## -#Organic_C -########## -# -# Example of KINETICS data block for Organic_C rate: -# KINETICS 1 -# Organic_C -# -tol 1e-8 -# # m in mol/kgw -# -m0 5e-3 -# -m 5e-3 -Organic_C - -start - 1 rem Additive Monod kinetics - 2 rem Electron acceptors: O2, NO3, and SO4 - - 10 if (m <= 0) then goto 200 - 20 mO2 = mol("O2") - 30 mNO3 = tot("N(5)") - 40 mSO4 = tot("S(6)") - 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) - 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) - 70 moles = rate * m * (m/m0) * time - 80 if (moles > m) then moles = m - 200 save moles - -end - -########### -#Pyrolusite -########### -# -# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press -# -# Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -Pyrolusite - -start - 5 if (m <= 0.0) then goto 200 - 7 sr_pl = sr("Pyrolusite") - 9 if abs(1 - sr_pl) < 0.1 then goto 200 - 10 if (sr_pl > 1.0) then goto 100 - #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) - #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 - 30 Fe_t = tot("Fe(2)") - 32 if Fe_t < 1.e-8 then goto 200 - 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) - 50 if moles > Fe_t / 2 then moles = Fe_t / 2 - 70 if moles > m then moles = m - 90 goto 200 - 100 Mn_t = tot("Mn") - 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time - 120 if moles <= -Mn_t then moles = -Mn_t - 200 save moles - -end -END +# $Id: llnl.dat 4023 2010-02-09 21:02:42Z dlpark $ +#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at +#Lawrence Livermore National Laboratory, in Geochemist's Workbench +#format. Converted to Phreeqc format by Greg Anderson with help from +#David Parkhurst. A few organic species have been omitted. + +#Delta H of reaction calculated from Delta H of formations given in +#thermo.com.V8.R6.230 (8 Mar 2000). + +#Note that species have various valid temperature ranges, noted in +#the Range parameter. However, Phreeqc at present makes no use of +#this parameter, so it is the user's responsibility to remain in the +#valid temperature range for all the data used. + +#This version is relatively untested. Kindly send comments or +#corrections to Greg Anderson at greg@geology.utoronto.ca. + +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.0100 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 +NAMED_EXPRESSIONS +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# + Log_K_O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 +# Range: 0-300 + + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Acetate CH3COO- 0.0 CH3COO- 59.0252 +Ag Ag+ 0.0 Ag 107.8682 +Ag(1) Ag+ 0 Ag +Ag(2) Ag+2 0 Ag +Al Al+3 0.0 Al 26.9815 +Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05 +Am Am+3 0.0 Am 243.0000 +Am(+2) Am+2 0.0 Am +Am(+3) Am+3 0.0 Am +Am(+4) Am+4 0.0 Am +Am(+5) AmO2+ 0.0 Am +Am(+6) AmO2+2 0.0 Am +Ar Ar 0.0 Ar 39.948 +As H2AsO4- 0.0 As 74.9216 +As(-3) AsH3 0.0 As +As(+3) H2AsO3- 0.0 As +As(+5) H2AsO4- 0.0 As +Au Au+ 0.0 Au 196.9665 +Au(+1) Au+ 0.0 Au +Au(+3) Au+3 0.0 Au +#B H3BO3 0.0 B 10.811 +B B(OH)3 0.0 B 10.811 +B(3) B(OH)3 0 B +B(-5) BH4- 0 B +Ba Ba+2 0.0 Ba 137.3270 +Be Be+2 0.0 Be 9.0122 +Br Br- 0.0 Br 79.904 +Br(-03) Br3- 0 Br +Br(-1) Br- 0 Br +Br(0) Br2 0 Br +Br(1) BrO- 0 Br +Br(5) BrO3- 0 Br +Br(7) BrO4- 0 Br +C(-4) CH4 0.0 CH4 +C(-3) C2H6 0.0 C2H6 +C(-2.667) C3H8 0 C3H8 +C(-2) C2H4 0.0 C2H4 +C(-1.14) C7H8 0 C7H8 +C(-1) C6H6 0 C6H6 +C(-0.667) C6H5OH 0 C6H5OH +C(-.286) C7H6O2 0 C7H6O2 +C HCO3- 1.0 HCO3 12.0110 +C(+1) C3H7COOH 0 C3H7COOH +C(+2) CO 0 C +C(+4) HCO3- 1.0 HCO3 +Ca Ca+2 0.0 Ca 40.078 +Cyanide Cyanide- 1.0 CN 26. +Cd Cd+2 0.0 Cd 112.411 +Ce Ce+3 0.0 Ce 140.115 +Ce(+2) Ce+2 0.0 Ce +Ce(+3) Ce+3 0.0 Ce +Ce(+4) Ce+4 0.0 Ce +Cl Cl- 0.0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(1) ClO- 0 Cl +Cl(3) ClO2- 0 Cl +Cl(5) ClO3- 0 Cl +Cl(7) ClO4- 0 Cl +Co Co+2 0.0 Co 58.9332 +Co(+2) Co+2 0.0 Co +Co(+3) Co+3 0.0 Co +Cr CrO4-2 0.0 CrO4-2 51.9961 +Cr(+2) Cr+2 0.0 Cr +Cr(+3) Cr+3 0.0 Cr +Cr(+5) CrO4-3 0.0 Cr +Cr(+6) CrO4-2 0.0 Cr +Cs Cs+ 0.0 Cs 132.9054 +Cu Cu+2 0.0 Cu 63.546 +Cu(+1) Cu+1 0.0 Cu +Cu(+2) Cu+2 0.0 Cu +Dy Dy+3 0.0 Dy 162.50 +Dy(+2) Dy+2 0.0 Dy +Dy(+3) Dy+3 0.0 Dy +E e- 0.0 0.0 0.0 +Er Er+3 0.0 Er 167.26 +Er(+2) Er+2 0.0 Er +Er(+3) Er+3 0.0 Er +#Ethylene C2H4 0.0 C2H4 28.0536 +Eu Eu+3 0.0 Eu 151.965 +Eu(+2) Eu+2 0.0 Eu +Eu(+3) Eu+3 0.0 Eu +F F- 0.0 F 18.9984 +Fe Fe+2 0.0 Fe 55.847 +Fe(+2) Fe+2 0.0 Fe +Fe(+3) Fe+3 -2.0 Fe +Ga Ga+3 0.0 Ga 69.723 +Gd Gd+3 0.0 Gd 157.25 +Gd(+2) Gd+2 0.0 Gd +Gd(+3) Gd+3 0.0 Gd +H H+ -1. H 1.0079 +H(0) H2 0.0 H +H(+1) H+ -1. 0.0 +He He 0.0 He 4.0026 +He(0) He 0.0 He +Hf Hf+4 0.0 Hf 178.49 +Hg Hg+2 0.0 Hg 200.59 +Hg(+1) Hg2+2 0.0 Hg +Hg(+2) Hg+2 0.0 Hg +Ho Ho+3 0.0 Ho 164.9303 +Ho(+2) Ho+2 0.0 Ho +Ho(+3) Ho+3 0.0 Ho +I I- 0.0 I 126.9045 +I(-03) I3- 0 I +I(-1) I- 0.0 I +I(+1) IO- 0.0 I +I(+5) IO3- 0.0 I +I(+7) IO4- 0.0 I +In In+3 0.0 In 114.82 +K K+ 0.0 K 39.0983 +Kr Kr 0.0 Kr 83.80 +Kr(0) Kr 0.0 Kr +La La+3 0.0 La 138.9055 +La(2) La+2 0 La +La(3) La+3 0 La +Li Li+ 0.0 Li 6.9410 +Lu Lu+3 0.0 Lu 174.967 +Mg Mg+2 0.0 Mg 24.305 +Mn Mn+2 0.0 Mn 54.938 +Mn(+2) Mn+2 0.0 Mn +Mn(+3) Mn+3 0.0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0.0 Mo 95.94 +N NH3 1.0 N 14.0067 +N(-3) NH3 1.0 N +N(-03) N3- 0.0 N +N(0) N2 0.0 N +N(+3) NO2- 0.0 N +N(+5) NO3- 0.0 N +Na Na+ 0.0 Na 22.9898 +Nd Nd+3 0.0 Nd 144.24 +Nd(+2) Nd+2 0.0 Nd +Nd(+3) Nd+3 0.0 Nd +Ne Ne 0.0 Ne 20.1797 +#Ne(0) Ne 0.0 Ne +Ni Ni+2 0.0 Ni 58.69 +Np Np+4 0.0 Np 237.048 +Np(+3) Np+3 0.0 Np +Np(+4) Np+4 0.0 Np +Np(+5) NpO2+ 0.0 Np +Np(+6) NpO2+2 0.0 Np +O H2O 0.0 O 15.994 +O(-2) H2O 0.0 0.0 +O(0) O2 0.0 O +O_phthalate O_phthalate-2 0 1 1 +P HPO4-2 2.0 P 30.9738 +P(-3) PH4+ 0 P +P(5) HPO4-2 2.0 P +Pb Pb+2 0.0 Pb 207.20 +Pb(+2) Pb+2 0.0 Pb +Pb(+4) Pb+4 0.0 Pb +Pd Pd+2 0.0 Pd 106.42 +Pm Pm+3 0.0 Pm 147.00 +Pm(+2) Pm+2 0.0 Pm +Pm(+3) Pm+3 0.0 Pm +Pr Pr+3 0.0 Pr 140.9076 +Pr(+2) Pr+2 0.0 Pr +Pr(+3) Pr+3 0.0 Pr +Pu Pu+4 0.0 Pu 244.00 +Pu(+3) Pu+3 0.0 Pu +Pu(+4) Pu+4 0.0 Pu +Pu(+5) PuO2+ 0.0 Pu +Pu(+6) PuO2+2 0.0 Pu +Ra Ra+2 0.0 Ra 226.025 +Rb Rb+ 0.0 Rb 85.4678 +Re ReO4- 0.0 Re 186.207 +Rn Rn 0.0 Rn 222.00 +Ru RuO4-2 0.0 Ru 101.07 +Ru(+2) Ru+2 0.0 Ru +Ru(+3) Ru+3 0.0 Ru +Ru(+4) Ru(OH)2+2 0.0 Ru +Ru(+6) RuO4-2 0.0 Ru +Ru(+7) RuO4- 0.0 Ru +Ru(+8) RuO4 0.0 Ru +S SO4-2 0.0 SO4 32.066 +S(-2) HS- 1.0 S +S(+2) S2O3-2 0.0 S +S(+3) S2O4-2 0.0 S +S(+4) SO3-2 0.0 S +S(+5) S2O5-2 0.0 S +S(+6) SO4-2 0.0 SO4 +S(+7) S2O8-2 0.0 S +S(+8) HSO5- 0.0 S +Sb Sb(OH)3 0.0 Sb 121.75 +Sc Sc+3 0.0 Sc 44.9559 +Se SeO3-2 0.0 Se 78.96 +Se(-2) HSe- 0.0 Se +Se(+4) SeO3-2 0.0 Se +Se(+6) SeO4-2 0.0 Se +Si SiO2 0.0 SiO2 28.0855 +Sm Sm+3 0.0 Sm 150.36 +Sm(+2) Sm+2 0.0 Sm +Sm(+3) Sm+3 0.0 Sm +Sn Sn+2 0.0 Sn 118.71 +Sn(+2) Sn+2 0.0 Sn +Sn(+4) Sn+4 0.0 Sn +Sr Sr+2 0.0 Sr 87.62 +Tb Tb+3 0.0 Tb 158.9253 +Tb(+2) Tb+2 0.0 Tb +Tb(+3) Tb+3 0.0 Tb +Tc TcO4- 0.0 Tc 98.00 +Tc(+3) Tc+3 0.0 Tc +Tc(+4) TcO+2 0.0 Tc +Tc(+5) TcO4-3 0.0 Tc +Tc(+6) TcO4-2 0.0 Tc +Tc(+7) TcO4- 0.0 Tc +Thiocyanate Thiocyanate- 0.0 SCN 58. +Th Th+4 0.0 Th 232.0381 +Ti Ti(OH)4 0.0 Ti 47.88 +Tl Tl+ 0.0 Tl 204.3833 +Tl(+1) Tl+ 0.0 Tl +Tl(+3) Tl+3 0.0 Tl +Tm Tm+3 0.0 Tm 168.9342 +Tm(+2) Tm+2 0.0 Tm +Tm(+3) Tm+3 0.0 Tm +U UO2+2 0.0 U 238.0289 +U(+3) U+3 0.0 U +U(+4) U+4 0.0 U +U(+5) UO2+ 0.0 U +U(+6) UO2+2 0.0 U +V VO+2 0.0 V 50.9415 +V(+3) V+3 0.0 V +V(+4) VO+2 0.0 V +V(+5) VO2+ 0.0 V +W WO4-2 0.0 W 183.85 +Xe Xe 0.0 Xe 131.29 +Xe(0) Xe 0.0 Xe +Y Y+3 0.0 Y 88.9059 +Yb Yb+3 0.0 Yb 173.04 +Yb(+2) Yb+2 0.0 Yb +Yb(+3) Yb+3 0.0 Yb +Zn Zn+2 0.0 Zn 65.39 +Zr Zr(OH)2+2 0.0 Zr 91.224 + +SOLUTION_SPECIES + +#HAcetate = HAcetate +# -llnl_gamma 3.0000 +# log_k 0 +# -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate +# Enthalpy of formation: -116.1 kcal/mol +CH3COO- = CH3COO- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CH3COO- +# Enthalpy of formation: -116.374 kcal/mol +Ag+ = Ag+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ +# Enthalpy of formation: 25.275 kcal/mol +Al+3 = Al+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 +# Enthalpy of formation: -128.681 kcal/mol +Am+3 = Am+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 +# Enthalpy of formation: -616.7 kJ/mol +Ar = Ar + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar +# Enthalpy of formation: -2.87 kcal/mol +Au+ = Au+ + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ +# Enthalpy of formation: 47.58 kcal/mol +B(OH)3 = B(OH)3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 +# Enthalpy of formation: -256.82 kcal/mol +Ba+2 = Ba+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol +Be+2 = Be+2 + -llnl_gamma 8.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 +# Enthalpy of formation: -91.5 kcal/mol +Br- = Br- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- +# Enthalpy of formation: -29.04 kcal/mol +Ca+2 = Ca+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 +# Enthalpy of formation: -129.8 kcal/mol +Cd+2 = Cd+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol +Ce+3 = Ce+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol +Cl- = Cl- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- +# Enthalpy of formation: -39.933 kcal/mol +Co+2 = Co+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 +# Enthalpy of formation: -13.9 kcal/mol +CrO4-2 = CrO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 +# Enthalpy of formation: -210.6 kcal/mol +Cs+ = Cs+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ +# Enthalpy of formation: -61.67 kcal/mol +Cu+2 = Cu+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 +# Enthalpy of formation: 15.7 kcal/mol +Dy+3 = Dy+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 +# Enthalpy of formation: -166.5 kcal/mol +e- = e- + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- +# Enthalpy of formation: -0 kJ/mol +Er+3 = Er+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 +# Enthalpy of formation: -168.5 kcal/mol +#Ethylene = Ethylene +# -llnl_gamma 3.0000 +# log_k 0 +# -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene +# Enthalpy of formation: 8.57 kcal/mol +Eu+3 = Eu+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 +# Enthalpy of formation: -144.7 kcal/mol +F- = F- + -llnl_gamma 3.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- +# Enthalpy of formation: -80.15 kcal/mol +Fe+2 = Fe+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 +# Enthalpy of formation: -22.05 kcal/mol +Ga+3 = Ga+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 +# Enthalpy of formation: -50.6 kcal/mol +Gd+3 = Gd+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 +# Enthalpy of formation: -164.2 kcal/mol +H+ = H+ + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ +# Enthalpy of formation: -0 kJ/mol +He = He + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction He +# Enthalpy of formation: -0.15 kcal/mol +H2AsO4- = H2AsO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- +# Enthalpy of formation: -217.39 kcal/mol +HCO3- = HCO3- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- +# Enthalpy of formation: -164.898 kcal/mol +HPO4-2 = HPO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 +# Enthalpy of formation: -308.815 kcal/mol +Hf+4 = Hf+4 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 +# Enthalpy of formation: -0 kcal/mol +Hg+2 = Hg+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 +# Enthalpy of formation: 40.67 kcal/mol +Ho+3 = Ho+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 +# Enthalpy of formation: -169 kcal/mol +I- = I- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- +# Enthalpy of formation: -13.6 kcal/mol +In+3 = In+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 +# Enthalpy of formation: -25 kcal/mol +K+ = K+ + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ +# Enthalpy of formation: -60.27 kcal/mol +Kr = Kr + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr +# Enthalpy of formation: -3.65 kcal/mol +La+3 = La+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 +# Enthalpy of formation: -169.6 kcal/mol +Li+ = Li+ + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ +# Enthalpy of formation: -66.552 kcal/mol +Lu+3 = Lu+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 +# Enthalpy of formation: -167.9 kcal/mol +Mg+2 = Mg+2 + -llnl_gamma 8.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 +# Enthalpy of formation: -111.367 kcal/mol +Mn+2 = Mn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 +# Enthalpy of formation: -52.724 kcal/mol +MoO4-2 = MoO4-2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 +# Enthalpy of formation: -238.5 kcal/mol +NH3 = NH3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 +# Enthalpy of formation: -19.44 kcal/mol +Na+ = Na+ + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ +# Enthalpy of formation: -57.433 kcal/mol +Nd+3 = Nd+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 +# Enthalpy of formation: -166.5 kcal/mol +Ne = Ne + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne +# Enthalpy of formation: -0.87 kcal/mol +Ni+2 = Ni+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 +# Enthalpy of formation: -12.9 kcal/mol +Np+4 = Np+4 + -llnl_gamma 5.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 +# Enthalpy of formation: -556.001 kJ/mol +H2O = H2O + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O +# Enthalpy of formation: -68.317 kcal/mol +O_phthalate-2 = O_phthalate-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 +# Enthalpy of formation: -0 kcal/mol +Pb+2 = Pb+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol +Pd+2 = Pd+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 +# Enthalpy of formation: 42.08 kcal/mol +Pm+3 = Pm+3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 +# Enthalpy of formation: -688 kJ/mol +Pr+3 = Pr+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 +# Enthalpy of formation: -168.8 kcal/mol +Pu+4 = Pu+4 + -llnl_gamma 5.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 +# Enthalpy of formation: -535.893 kJ/mol +Ra+2 = Ra+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 +# Enthalpy of formation: -126.1 kcal/mol +Rb+ = Rb+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ +# Enthalpy of formation: -60.02 kcal/mol +ReO4- = ReO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- +# Enthalpy of formation: -188.2 kcal/mol +Rn = Rn + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn +# Enthalpy of formation: -5 kcal/mol +RuO4-2 = RuO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 +# Enthalpy of formation: -457.075 kJ/mol +SO4-2 = SO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 +# Enthalpy of formation: -217.4 kcal/mol +Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: -773.789 kJ/mol +Sc+3 = Sc+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 +# Enthalpy of formation: -146.8 kcal/mol +SeO3-2 = SeO3-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 +# Enthalpy of formation: -121.7 kcal/mol +SiO2 = SiO2 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 +# Enthalpy of formation: -209.775 kcal/mol +Sm+3 = Sm+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 +# Enthalpy of formation: -165.2 kcal/mol +Sn+2 = Sn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 +# Enthalpy of formation: -2.1 kcal/mol +Sr+2 = Sr+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol +Tb+3 = Tb+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 +# Enthalpy of formation: -166.9 kcal/mol +TcO4- = TcO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- +# Enthalpy of formation: -716.269 kJ/mol +Th+4 = Th+4 + -llnl_gamma 11.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 +# Enthalpy of formation: -183.8 kcal/mol +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 +# Enthalpy of formation: -0 kcal/mol +Tl+ = Tl+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ +# Enthalpy of formation: 1.28 kcal/mol +Tm+3 = Tm+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 +# Enthalpy of formation: -168.5 kcal/mol +UO2+2 = UO2+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 +# Enthalpy of formation: -1019 kJ/mol +VO+2 = VO+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 +# Enthalpy of formation: -116.3 kcal/mol +WO4-2 = WO4-2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 +# Enthalpy of formation: -257.1 kcal/mol +Xe = Xe + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe +# Enthalpy of formation: -4.51 kcal/mol +Y+3 = Y+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 +# Enthalpy of formation: -170.9 kcal/mol +Yb+3 = Yb+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 +# Enthalpy of formation: -160.3 kcal/mol +Zn+2 = Zn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 +# Enthalpy of formation: -36.66 kcal/mol +Zr(OH)2+2 = Zr(OH)2+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 +# Enthalpy of formation: -260.717 kcal/mol + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 +# -Range: 0-300 + + 1.0000 SO4-- + 1.0000 H+ = HS- +2.0000 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- +# Enthalpy of formation: -3.85 kcal/mol + -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005 +# -Range: 0-300 + + .5000 O2 + 2.0000 HS- = S2-- + H2O +#2 HS- = S2-- +2 H+ + 2e- + -llnl_gamma 4.0 + log_k 33.2673 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.21730E+02 -0.12307E-02 0.10098E+05 -0.88813E+01 0.15757E+03 + -mass_balance S(-2)2 +# -Range: 0-300 +# -add_logk Log_K_O2 0.5 + +2.0000 H+ + 2.0000 SO3-- = S2O3-- + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.77679E+02 0.65761E-01 -0.15438E+05 -0.34651E+02 -0.24092E+03 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2 = Ag++ +0.5000 H2O + -llnl_gamma 4.5 + log_k -12.1244 + -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 +# Enthalpy of formation: 64.2 kcal/mol + -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000 +# -Range: 0-300 + + 1.0000 Am+++ + 0.5000 H2O = Am++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -60.3792 + -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 +# Enthalpy of formation: -354.633 kJ/mol + -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2 = Am++++ +0.5000 H2O + -llnl_gamma 5.5 + log_k -22.7073 + -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 +# Enthalpy of formation: -406 kJ/mol + -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001 +# -Range: 0-300 + + 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2 = AmO2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.384 + -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ +# Enthalpy of formation: -804.26 kJ/mol + -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005 +# -Range: 0-300 + + 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O = AmO2++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -20.862 + -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 +# Enthalpy of formation: -650.76 kJ/mol + -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002 +# -Range: 0-300 + + 1.0000 H2AsO4- + 1.0000 H+ = AsH3 +2.0000 O2 + -llnl_gamma 3.0 + log_k -155.1907 + -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 +# Enthalpy of formation: 10.968 kcal/mol + -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002 +# -Range: 0-200 + + 2.0000 H+ + 1.0000 Au+ + 0.5000 O2 = Au+++ +1.0000 H2O + -llnl_gamma 5.0 + log_k -4.3506 + -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 +# Enthalpy of formation: 96.93 kcal/mol + -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001 +# -Range: 0-300 + + 1.0000 H2O + 1.0000 B(OH)3 = BH4- +2.0000 O2 +1.0000 H+ + -llnl_gamma 4.0 + log_k -237.1028 + -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- +# Enthalpy of formation: 48.131 kJ/mol + -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003 +# -Range: 0-300 + + 3.0000 Br- + 2.0000 H+ + 0.5000 O2 = Br3- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.0696 + -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- +# Enthalpy of formation: -31.17 kcal/mol + -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000 +# -Range: 0-300 + + 1.0000 Br- + 0.5000 O2 = BrO- + -llnl_gamma 4.0 + log_k -10.9167 + -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- +# Enthalpy of formation: -22.5 kcal/mol + -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.1443 + -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- +# Enthalpy of formation: -16.03 kcal/mol + -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 Br- = BrO4- + -llnl_gamma 4.0 + log_k -33.104 + -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- +# Enthalpy of formation: 3.1 kcal/mol + -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002 +# -Range: 0-300 + +# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 +# -llnl_gamma 3.0 +# log_k -56.0505 +# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- +# # Enthalpy of formation: 36 kcal/mol +# -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002 +# # -Range: 0-300 + +Cyanide- = Cyanide- + log_k 0 + + H+ + HCO3- + H2O = CH4 + 2.0000 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 +# Enthalpy of formation: -21.01 kcal/mol + -analytic -0.41698E+02 0.36584E-01 -0.40675E+05 0.93479E+01 -0.63468E+03 +# -Range: 0-300 + + 2.0000 H+ + 2.0000 HCO3- + H2O = C2H6 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -228.6072 + -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.10777E+02 0.72105E-01 -0.67489E+05 -0.13915E+02 -0.10531E+04 +# -Range: 0-300 + + 2.000 H+ + 2.0000 HCO3- = C2H4 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 +# Enthalpy of formation: 24.65 kcal/mol + -analytic -0.30329E+02 0.71187E-01 -0.73140E+05 0.00000E+00 0.00000E+00 +# -Range: 0-300 + + 1.0000 HCO3- + 1.0000 H+ = CO +1.0000 H2O +0.5000 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO +# Enthalpy of formation: -28.91 kcal/mol + -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005 +# -Range: 0-300 + + 1.0000 Ce+++ + 0.5000 H2O = Ce++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2 = Ce++++ +0.5000 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Cl- + 0.5000 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- +# Enthalpy of formation: -25.6 kcal/mol + -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001 +# -Range: 0-300 + + 1.0000 O2 + 1.0000 Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- +# Enthalpy of formation: -15.9 kcal/mol + -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- +# Enthalpy of formation: -24.85 kcal/mol + -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- +# Enthalpy of formation: -30.91 kcal/mol + -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Co++ + 0.2500 O2 = Co+++ +0.5000 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 +# Enthalpy of formation: 22 kcal/mol + -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001 +# -Range: 0-300 + + 4.0000 H+ + 1.0000 CrO4-- = Cr++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 +# Enthalpy of formation: -34.3 kcal/mol + -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002 +# -Range: 0-300 + + 5.0000 H+ + 1.0000 CrO4-- = Cr+++ +2.5000 H2O +0.7500 O2 + -llnl_gamma 9.0 + log_k +8.3842 + -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 +# Enthalpy of formation: -57 kcal/mol + -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001 +# -Range: 0-300 + + 0.5000 H2O + 1.0000 CrO4-- = CrO4--- +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -19.7709 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Cu++ + 0.5000 H2O = Cu+ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ +# Enthalpy of formation: 17.132 kcal/mol + -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002 +# -Range: 0-300 + + 1.0000 Dy+++ + 0.5000 H2O = Dy++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -61.0754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Er+++ + 0.5000 H2O = Er++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -70.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Eu+++ + 0.5000 H2O = Eu++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 +# Enthalpy of formation: -126.1 kcal/mol + -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2 = Fe+++ +0.5000 H2O + -llnl_gamma 9.0 + log_k +8.4899 + -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 +# Enthalpy of formation: -11.85 kcal/mol + -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001 +# -Range: 0-300 + + 1.0000 Gd+++ + 0.5000 H2O = Gd++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -84.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 H2O = H2 +0.5000 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 +# Enthalpy of formation: -1 kcal/mol + -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005 +# -Range: 0-300 + + 1.0000 H2AsO4- = H2AsO3- +0.5000 O2 + -llnl_gamma 4.0 + log_k -30.5349 + -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- +# Enthalpy of formation: -170.84 kcal/mol + -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005 +# -Range: 0-300 + + 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- +# Enthalpy of formation: -185.38 kcal/mol + -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002 +# -Range: 0-300 + + 1.0000 SeO3-- + 1.0000 H+ = HSe- +1.5000 O2 + -llnl_gamma 4.0 + log_k -76.8418 + -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- +# Enthalpy of formation: 3.8 kcal/mol + -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005 +# -Range: 0-300 + + 2.0000 Hg++ + 1.0000 H2O = Hg2++ +2.0000 H+ +0.5000 O2 + -llnl_gamma 4.0 + log_k -12.208 + -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 +# Enthalpy of formation: 39.87 kcal/mol + -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001 +# -Range: 0-300 + + 1.0000 Ho+++ + 0.5000 H2O = Ho++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -67.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 +# Enthalpy of formation: -0 kcal/mol + + 3.0000 I- + 2.0000 H+ + 0.5000 O2 = I3- +1.0000 H2O + -llnl_gamma 4.0 + log_k +24.7278 + -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- +# Enthalpy of formation: -12.3 kcal/mol + -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001 +# -Range: 0-300 + + 1.0000 I- + 0.5000 O2 = IO- + -llnl_gamma 4.0 + log_k -0.9038 + -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- +# Enthalpy of formation: -25.7 kcal/mol + -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 I- = IO3- + -llnl_gamma 4.0 + log_k +17.6809 + -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- +# Enthalpy of formation: -52.9 kcal/mol + -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 I- = IO4- + -llnl_gamma 3.5 + log_k +6.9621 + -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- +# Enthalpy of formation: -36.2 kcal/mol + -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005 +# -Range: 0-300 + + 1.0000 La+++ + 0.5000 H2O = La++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -72.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2 = Mn+++ +0.5000 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 +# Enthalpy of formation: -34.895 kcal/mol + -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001 +# -Range: 0-300 + + 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++ = MnO4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 +# Enthalpy of formation: -156 kcal/mol + -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002 +# -Range: 0-300 + + 2.0000 NH3 + 1.5000 O2 = N2 +3.0000 H2O + -llnl_gamma 3.0 + log_k +116.4609 + -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 +# Enthalpy of formation: -2.495 kcal/mol + -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005 +# -Range: 0-300 + + 3.0000 NH3 + 2.0000 O2 = N3- +4.0000 H2O +1.0000 H+ + -llnl_gamma 4.0 + log_k +96.9680 + -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- +# Enthalpy of formation: 275.14 kJ/mol + -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 NH3 = NO2- +1.0000 H+ +1.0000 H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- +# Enthalpy of formation: -25 kcal/mol + -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 NH3 = NO3- +1.0000 H+ +1.0000 H2O + -llnl_gamma 3.0 + log_k +62.1001 + -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- +# Enthalpy of formation: -49.429 kcal/mol + -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005 +# -Range: 0-300 + + 1.0000 Nd+++ + 0.5000 H2O = Nd++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -64.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Np++++ + 0.5000 H2O = Np+++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 5.0 + log_k -19.0131 + -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 +# Enthalpy of formation: -527.1 kJ/mol + -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002 +# -Range: 0-300 + + 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2 = NpO2+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +10.5928 + -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ +# Enthalpy of formation: -977.991 kJ/mol + -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005 +# -Range: 0-300 + + 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2 = NpO2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +11.2107 + -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 +# Enthalpy of formation: -860.478 kJ/mol + -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2 = Pb++++ +1.0000 H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pm+++ + 0.5000 H2O = Pm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -65.2754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pr+++ + 0.5000 H2O = Pr++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -79.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pu++++ + 0.5000 H2O = Pu+++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 5.0 + log_k -4.5071 + -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 +# Enthalpy of formation: -591.552 kJ/mol + -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004 +# -Range: 0-300 + + 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2 = PuO2+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +2.9369 + -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ +# Enthalpy of formation: -914.183 kJ/mol + -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005 +# -Range: 0-300 + + 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2 = PuO2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +8.1273 + -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 +# Enthalpy of formation: -821.578 kJ/mol + -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005 +# -Range: 0-300 + + 4.0000 H+ + 1.0000 RuO4-- = Ru(OH)2++ +1.0000 H2O +0.5000 O2 + -llnl_gamma 4.5 + log_k +25.2470 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + + 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 4.5 + log_k +0.1610 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 +# Enthalpy of formation: -0 kcal/mol + + 5.0000 H+ + 1.0000 RuO4-- = Ru+++ +2.5000 H2O +0.7500 O2 + -llnl_gamma 5.0 + log_k +17.6149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2 = RuO4 +1.0000 H2O + -llnl_gamma 3.0 + log_k +16.2672 + -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -238.142 kJ/mol + -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001 +# -Range: 0-200 + + 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2 = RuO4- +0.5000 H2O + -llnl_gamma 4.0 + log_k +11.6024 + -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- +# Enthalpy of formation: -333.389 kJ/mol + -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001 +# -Range: 0-300 + + 2.0000 H+ + 2.0000 SO3-- = S2O4-- + .500 O2 + H2O + -llnl_gamma 5.0 +# log_k -25.2075 + log_k -25.2076 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 +# Enthalpy of formation: -0 kcal/mol +# -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 + -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 +# changed 3/23/04, corrected to supcrt temperature dependence, GMA +# -Range: 0-300 + +# 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O +# H2O = .5 O2 + 2H+ + 2e- +2SO3-- = S2O6-- + 2e- + -llnl_gamma 4.0 + log_k 41.8289 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.14458E+03 0.61449E-01 0.71877E+04 -0.58657E+02 0.11211E+03 +# -Range: 0-300 + -add_logk Log_K_O2 0.5 + + + 2.0000 SO3-- + 1.500 O2 + 2.0000 H+ = S2O8-- + H2O + -llnl_gamma 4.0 + log_k 70.7489 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.18394E+03 0.60414E-01 0.13864E+05 -0.71804E+02 0.21628E+03 +# -Range: 0-300 + +O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O +# 2H2O = O2 + 4H+ + 4e- +#3HS- = S3-- + 3H+ + 4e- + -llnl_gamma 4.0 + log_k 79.3915 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -0.51626E+02 0.70208E-02 0.31797E+05 0.11927E+02 -0.64249E+06 + -mass_balance S(-2)3 +# -Range: 0-300 +# -add_logk Log_K_O2 1.0 + +# 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O +# .5 O2 + 2H+ + 2e- = H2O +3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O + -llnl_gamma 4.0 + log_k -6.2316 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.23664E+03 0.12702E+00 -0.10110E+05 -0.99715E+02 -0.15783E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -0.5 + +1.5000 O2 + 2.0000 H+ + 4.0000 HS- = S4-- + 3.0000 H2O +#4 HS- = S4-- + 4H+ + 6e- + -llnl_gamma 4.0 + log_k 125.2958 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.20875E+03 0.58133E-01 0.33278E+05 -0.85833E+02 0.51921E+03 + -mass_balance S(-2)4 +# -Range: 0-300 +# -add_logk Log_K_O2 1.5 + +# 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O +4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O + -llnl_gamma 4.0 + log_k -38.3859 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.32239E+03 0.19555E+00 -0.23617E+05 -0.13729E+03 -0.36862E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -1.5 + +2.0000 O2 + 3.0000 H+ + 5.0000 HS- = S5-- + 4.0000 H2O +#5 HS- = S5-- + 5H+ + 8e- + -llnl_gamma 4.0 + log_k 170.9802 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.30329E+03 0.88033E-01 0.44739E+05 -0.12471E+03 0.69803E+03 + -mass_balance S(-2)5 +# -Range: 0-300 +# -add_logk Log_K_O2 2 + +# 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O +# 2.5O2 + 10 H+ + 10e- = 5H2O +5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O + -llnl_gamma 4.0 + log_k -99.4206 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.42074E+03 0.25833E+00 -0.43878E+05 -0.18178E+03 -0.68480E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -2.5 + +# 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O +# -llnl_gamma 3.5 +# log_k 3.0070 +# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- +## Enthalpy of formation: -0 kcal/mol +# -analytic 0.16539E+03 0.49623E-01 -0.44624E+04 -0.65544E+02 -0.69680E+02 +## -Range: 0-300 + +Thiocyanate- = Thiocyanate- + log_k 0.0 + + 1.0000 SO4-- = SO3-- +0.5000 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 +# Enthalpy of formation: -151.9 kcal/mol + -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002 +# -Range: 0-300 + +1.0000 HSe- = Se-- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -14.9534 + -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 1.0244e+002 3.1346e-002 -5.4190e+003 -4.3871e+001 -8.4589e+001 +# -Range: 0-300 + + 1.0000 SeO3-- + 0.5000 O2 = SeO4-- + -llnl_gamma 4.0 + log_k +13.9836 + -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 +# Enthalpy of formation: -143.2 kcal/mol + -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005 +# -Range: 0-300 + + 1.0000 Sm+++ + 0.5000 H2O = Sm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 +# Enthalpy of formation: -120.5 kcal/mol + -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2 = Sn++++ +1.0000 H2O + -llnl_gamma 11.0 + log_k +37.7020 + -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 +# Enthalpy of formation: 7.229 kcal/mol + -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002 +# -Range: 0-300 + + 1.0000 Tb+++ + 0.5000 H2O = Tb++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -78.7754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 +# Enthalpy of formation: -0 kcal/mol + + 4.0000 H+ + 1.0000 TcO4- = Tc+++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 5.0 + log_k -47.614 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 +# Enthalpy of formation: -0 kcal/mol + + 3.0000 H+ + 1.0000 TcO4- = TcO++ +1.5000 H2O +0.7500 O2 + -llnl_gamma 4.5 + log_k -31.5059 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 TcO4- + 0.5000 H2O = TcO4-- +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -31.8197 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 TcO4- + 1.0000 H2O = TcO4--- +2.0000 H+ +0.5000 O2 + -llnl_gamma 4.0 + log_k -63.2889 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2 = Tl+++ +1.0000 H2O + -llnl_gamma 5.0 + log_k -0.2751 + -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 +# Enthalpy of formation: 47 kcal/mol + -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001 +# -Range: 0-300 + + 1.0000 Tm+++ + 0.5000 H2O = Tm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -58.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 UO2++ + 1.0000 H+ = U+++ +0.7500 O2 +0.5000 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 +# Enthalpy of formation: -489.1 kJ/mol + -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 UO2++ = U++++ +1.0000 H2O +0.5000 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 +# Enthalpy of formation: -591.2 kJ/mol + -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005 +# -Range: 0-300 + + 1.0000 UO2++ + 0.5000 H2O = UO2+ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ +# Enthalpy of formation: -1025.13 kJ/mol + -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002 +# -Range: 0-300 + + 1.0000 VO++ + 1.0000 H+ = V+++ +0.5000 H2O +0.2500 O2 + -llnl_gamma 5.0 + log_k -15.7191 + -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 +# Enthalpy of formation: -62.39 kcal/mol + -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001 +# -Range: 0-300 + + 1.0000 VO++ + 0.5000 H2O + 0.2500 O2 = VO2+ +1.0000 H+ + -llnl_gamma 4.0 + log_k +4.5774 + -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ +# Enthalpy of formation: -155.3 kcal/mol + -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001 +# -Range: 0-300 + + 1.0000 VO2+ + 2.0000 H2O = VO4--- +4.0000 H+ + -llnl_gamma 4.0 + log_k -28.4475 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Yb+++ + 0.5000 H2O = Yb++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -39.4595 + -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 +# Enthalpy of formation: -126.8 kcal/mol + -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Zr(OH)2++ = Zr++++ +2.0000 H2O + -llnl_gamma 11.0 + log_k +0.2385 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3 = (NH4)2Sb2S4 +6.0000 H2O + -llnl_gamma 3.0 + log_k +67.6490 + -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 +# Enthalpy of formation: -484.321 kJ/mol + -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002 +# -Range: 0-200 + +2.0000 NpO2++ + 2.0000 H2O = (NpO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -6.4 + -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 +# Enthalpy of formation: -537.092 kcal/mol + -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001 +# -Range: 25-150 + +5.0000 H2O + 3.0000 NpO2++ = (NpO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.5 + -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ +# Enthalpy of formation: -931.717 kcal/mol + -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002 +# -Range: 25-150 + +2.0000 PuO2++ + 2.0000 H2O = (PuO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -8.2626 + -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 +# Enthalpy of formation: -2156.97 kJ/mol + -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001 +# -Range: 0-300 + +5.0000 H2O + 3.0000 PuO2++ = (PuO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -21.655 + -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ +# Enthalpy of formation: -3754.31 kJ/mol + -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002 +# -Range: 0-300 + +4.0000 H2O + 2.0000 TcO++ = (TcO(OH)2)2 +4.0000 H+ + -llnl_gamma 3.0 + log_k -0.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 +# Enthalpy of formation: -0 kcal/mol + +12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3- = (UO2)11(CO3)6(OH)12-2 +18.0000 H+ + -llnl_gamma 4.0 + log_k -25.7347 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 UO2++ + 2.0000 H2O = (UO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -5.6346 + -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 +# Enthalpy of formation: -2572.06 kJ/mol + -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001 +# -Range: 0-300 + +3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3- = (UO2)2CO3(OH)3- +4.0000 H+ + -llnl_gamma 4.0 + log_k -11.2229 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 UO2++ + 1.0000 H2O = (UO2)2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -2.7072 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 +# Enthalpy of formation: -0 kcal/mol + +6.0000 HCO3- + 3.0000 UO2++ = (UO2)3(CO3)6-6 +6.0000 H+ + -llnl_gamma 4.0 + log_k -8.0601 + -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 +# Enthalpy of formation: -7171.08 kJ/mol + -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002 +# -Range: 0-300 + +4.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)4++ +4.0000 H+ + -llnl_gamma 4.5 + log_k -11.929 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -15.5862 + -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ +# Enthalpy of formation: -4389.09 kJ/mol + -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002 +# -Range: 0-300 + +4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3- = (UO2)3(OH)5CO2+ +4.0000 H+ + -llnl_gamma 4.0 + log_k -9.6194 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ +# Enthalpy of formation: -0 kcal/mol + +7.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)7- +7.0000 H+ + -llnl_gamma 4.0 + log_k -31.0508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- +# Enthalpy of formation: -0 kcal/mol + +3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3- = (UO2)3O(OH)2(HCO3)+ +4.0000 H+ + -llnl_gamma 4.0 + log_k -9.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ +# Enthalpy of formation: -0 kcal/mol + +7.0000 H2O + 4.0000 UO2++ = (UO2)4(OH)7+ +7.0000 H+ + -llnl_gamma 4.0 + log_k -21.9508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 VO++ + 2.0000 H2O = (VO)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -6.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +CH3COO- + H+ = CH3COOH + -llnl_gamma 4.5 + log_k 4.7572 + -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COOH +# Enthalpy of formation: -0 kcal/mol + -analytic 0.96597E+02 0.34535E-01 -0.19753E+04 -0.38593E+02 -0.30850E+02 +# -Range: 0-300 + +H+ + 2.000 HCO3- = CH3COO- + 2.0000 O2 + -llnl_gamma 4.5 + log_k -146.7494 + -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COO- +# Enthalpy of formation: -0 kcal/mol + -analytic -1.3108E+03 -2.3248E-01 -4.5380E+01 4.9843E+02 6.5945E-01 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ag+ = Ag(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.8716 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- +# Enthalpy of formation: -0 kcal/mol + -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.5062 + -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 +# Enthalpy of formation: -304.2 kcal/mol + -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001 +# -Range: 0-300 + +1.0000 Ag+ + 1.0000 CH3COOH = AgCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.0264 + -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate +# Enthalpy of formation: -91.65 kcal/mol + -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ag+ = AgCO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.6416 + -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- +# Enthalpy of formation: -141.6 kcal/mol + -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ag+ = AgCl + -llnl_gamma 3.0 + log_k +3.2971 + -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl +# Enthalpy of formation: -18.27 kcal/mol + -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ag+ = AgCl2- + -llnl_gamma 4.0 + log_k +5.2989 + -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- +# Enthalpy of formation: -61.13 kcal/mol + -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ag+ = AgCl3-- + -llnl_gamma 4.0 + log_k +5.1310 + -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 +# Enthalpy of formation: -105.94 kcal/mol + -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ag+ = AgCl4--- + -llnl_gamma 4.0 + log_k +3.8050 + -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 +# Enthalpy of formation: -142.22 kcal/mol + -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ag+ = AgF + -llnl_gamma 3.0 + log_k -0.1668 + -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF +# Enthalpy of formation: -238.895 kJ/mol + -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 Ag+ = AgNO3 + -llnl_gamma 3.0 + log_k -0.1979 + -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 +# Enthalpy of formation: -23.09 kcal/mol + -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Al+++ = Al(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ +# Enthalpy of formation: -372.08 kcal/mol + -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Al+++ = Al(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.5945 + -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ +# Enthalpy of formation: -241.825 kcal/mol + -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 +# -Range: 0-300 + +2.0000 SO4-- + 1.0000 Al+++ = Al(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +28.0000 H2O + 13.0000 Al+++ = Al13O4(OH)24+7 +32.0000 H+ + -llnl_gamma 6.0 + log_k -98.73 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Al+++ = Al2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -7.6902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Al+++ = Al3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -13.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Al+++ + 1.0000 CH3COOH = AlCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.6923 + -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 +# Enthalpy of formation: -249.13 kcal/mol + -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005 +# -Range: 0-300 + +1.0000 F- + 1.0000 Al+++ = AlF++ + -llnl_gamma 4.5 + log_k +7.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Al+++ = AlF2+ + -llnl_gamma 4.0 + log_k +12.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Al+++ = AlF3 + -llnl_gamma 3.0 + log_k +16.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Al+++ = AlF4- + -llnl_gamma 4.0 + log_k +19.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++ = AlH2PO4++ + -llnl_gamma 4.5 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Al+++ = AlHPO4+ + -llnl_gamma 4.0 + log_k +7.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Al+++ = AlO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- +# Enthalpy of formation: -222.079 kcal/mol + -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Al+++ = AlOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 +# Enthalpy of formation: -185.096 kcal/mol + -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Al+++ = AlSO4+ + -llnl_gamma 4.0 + log_k +3.0100 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HCO3- + 1.0000 Am+++ = Am(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.3868 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 Am+++ = Am(CO3)3--- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.8302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 Am++++ = Am(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -12.409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Am+++ = Am(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -14.1145 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Am+++ = Am(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Am+++ = Am(SO4)2- + -llnl_gamma 4.0 + log_k +5.2407 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Am+++ = AmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.5434 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cl- + 1.0000 Am+++ = AmCl++ + -llnl_gamma 4.5 + log_k +1.0374 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 F- + 1.0000 Am+++ = AmF++ + -llnl_gamma 4.5 + log_k +3.3601 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Am+++ = AmF2+ + -llnl_gamma 4.0 + log_k +5.7204 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++ = AmH2PO4++ + -llnl_gamma 4.5 + log_k +11.4119 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 N3- + 1.0000 Am+++ = AmN3++ + -llnl_gamma 4.5 + log_k +1.6699 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Am+++ = AmNO3++ + -llnl_gamma 4.5 + log_k +1.3104 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Am+++ = AmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -6.4072 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Am+++ = AmSO4+ + -llnl_gamma 4.0 + log_k +3.7703 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO3- + 1.0000 H+ = As(OH)3 + -llnl_gamma 3.0 + log_k +9.2048 + -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 +# Enthalpy of formation: -742.2 kJ/mol + -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001 +# -Range: 0-200 + +1.0000 H2AsO3- = AsO2- +1.0000 H2O + -llnl_gamma 4.0 + log_k 0.0111 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- +# Enthalpy of formation: -0 kcal/mol + -analytic -2.1509e+001 -1.7680e-002 -1.9261e+001 1.0841e+001 -2.9404e-001 +# -Range: 0-300 + +1.0000 H2AsO3- = AsO2OH-- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.0171 + -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 +# Enthalpy of formation: -164.742 kcal/mol + -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002 +# -Range: 0-300 + +1.0000 H2AsO4- + 1.0000 F- = AsO3F-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +40.2451 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO4- = AsO4--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.3604 + -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 +# Enthalpy of formation: -888.14 kJ/mol + -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Au+ = Au(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.0013 + -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(CH3COO)2- +# Enthalpy of formation: -186.75 kcal/mol + -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002 +# -Range: 0-300 + +1.0000 Au+ + 1.0000 CH3COOH = AuCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3174 + -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuCH3COO +# Enthalpy of formation: -68.31 kcal/mol + -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005 +# -Range: 0-300 + +2.0000 B(OH)3 = B2O(OH)5- +1.0000 H+ + -llnl_gamma 4.0 + log_k -18.6851 + -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3 = BF2(OH)2- +1.0000 H2O + -llnl_gamma 4.0 + log_k +6.6174 + -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3 = BF3OH- +2.0000 H2O + -llnl_gamma 4.0 + log_k +13.1908 + -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- +# Enthalpy of formation: -403.317 kcal/mol + -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002 +# -Range: 0-300 + +4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3 = BF4- +3.0000 H2O + -llnl_gamma 4.0 + log_k +18.0049 + -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- +# Enthalpy of formation: -376.4 kcal/mol + -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001 +# -Range: 0-300 + +1.0000 B(OH)3 = BO2- +1.0000 H+ +1.0000 H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- +# Enthalpy of formation: -184.6 kcal/mol + -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ba++ = Ba(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -8.0118 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(CH3COO)2 +# Enthalpy of formation: -358.01 kcal/mol + -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Ba++ = Ba(O_phthalate) + -llnl_gamma 3.0 + log_k +2.3300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3 = BaB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ba++ + 1.0000 CH3COOH = BaCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7677 + -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaCH3COO+ +# Enthalpy of formation: -242.85 kcal/mol + -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ba++ = BaCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol + -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ba++ = BaCl+ + -llnl_gamma 4.0 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol + -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ba++ = BaF+ + -llnl_gamma 4.0 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol + -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Ba++ = BaNO3+ + -llnl_gamma 4.0 + log_k +0.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ba++ = BaOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Be++ = Be(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.8023 + -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(CH3COO)2 +# Enthalpy of formation: -336.23 kcal/mol + -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005 +# -Range: 0-300 + +1.0000 Be++ + 1.0000 CH3COOH = BeCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.1079 + -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeCH3COO+ +# Enthalpy of formation: -213.04 kcal/mol + -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Be++ = BeO2-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.161 + -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 +# Enthalpy of formation: -189 kcal/mol + -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002 +# -Range: 0-300 + +2.0000 H+ + 2.0000 Br- + 0.5000 O2 = Br2 +1.0000 H2O + -llnl_gamma 3.0 + log_k +5.6834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 H+ = CO2 +1.0000 H2O + -CO2_llnl_gamma + log_k +6.3447 + -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 +# Enthalpy of formation: -98.9 kcal/mol + -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001 +# -Range: 0-300 + +1.0000 HCO3- = CO3-- +1.0000 H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 +# Enthalpy of formation: -161.385 kcal/mol + -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ca++ = Ca(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(CH3COO)2 +# Enthalpy of formation: -362.65 kcal/mol + -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Ca++ = Ca(O_phthalate) + -llnl_gamma 3.0 + log_k +2.4200 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3 = CaB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.4222 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ca++ + 1.0000 CH3COOH = CaCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaCH3COO+ +# Enthalpy of formation: -245.62 kcal/mol + -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ca++ = CaCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 +# Enthalpy of formation: -287.39 kcal/mol + -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ca++ = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ +# Enthalpy of formation: -169.25 kcal/mol + -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ca++ = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 +# Enthalpy of formation: -211.06 kcal/mol + -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ca++ = CaF+ + -llnl_gamma 4.0 + log_k +0.6817 + -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ +# Enthalpy of formation: -208.6 kcal/mol + -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++ = CaH2PO4+ + -llnl_gamma 4.0 + log_k +1.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Ca++ = CaHCO3+ + -llnl_gamma 4.0 + log_k +1.0467 + -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ +# Enthalpy of formation: -294.35 kcal/mol + -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Ca++ = CaHPO4 + -llnl_gamma 3.0 + log_k +2.7400 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Ca++ = CaNO3+ + -llnl_gamma 4.0 + log_k +0.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ca++ = CaOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -12.85 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ca++ = CaP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.0537 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Ca++ = CaPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.8618 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ca++ = CaSO4 + -llnl_gamma 3.0 + log_k +2.1111 + -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 +# Enthalpy of formation: -345.9 kcal/mol + -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.3625 + -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)2 +# Enthalpy of formation: -254.52 kcal/mol + -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.8558 + -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)3- +# Enthalpy of formation: -376.01 kcal/mol + -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006 +# -Range: 0-300 + +4.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -16.9163 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CH3COO)4-2 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)2 + -llnl_gamma 3.0 + log_k +10.3551 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 + # Enthalpy of formation: -0 kcal/mol + + 3.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)3- + -llnl_gamma 4.0 + log_k +14.8191 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- + # Enthalpy of formation: -0 kcal/mol + + 4.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)4-- + -llnl_gamma 4.0 + log_k +18.2670 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 + # Enthalpy of formation: -0 kcal/mol + + +2.0000 HCO3- + 1.0000 Cd++ = Cd(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -14.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 N3- + 1.0000 Cd++ = Cd(N3)2 + -llnl_gamma 0.0 + log_k +2.4606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 N3- + 1.0000 Cd++ = Cd(N3)3- + -llnl_gamma 4.0 + log_k +3.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 N3- + 1.0000 Cd++ = Cd(N3)4-- + -llnl_gamma 4.0 + log_k +3.4942 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NH3 + 1.0000 Cd++ = Cd(NH3)++ + -llnl_gamma 4.5 + log_k +2.5295 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Cd++ = Cd(NH3)2++ + -llnl_gamma 4.5 + log_k +4.8760 + -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 +# Enthalpy of formation: -266.225 kJ/mol + -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001 +# -Range: 0-300 + +4.0000 NH3 + 1.0000 Cd++ = Cd(NH3)4++ + -llnl_gamma 4.5 + log_k +7.2914 + -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 +# Enthalpy of formation: -450.314 kJ/mol + -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Cd++ = Cd(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -20.3402 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Cd++ = Cd(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -33.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Cd++ = Cd(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -47.3303 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++ = Cd(OH)Cl +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.4328 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.8649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)3- + -llnl_gamma 4.0 + log_k +1.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cd++ + 1.0000 H2O = Cd2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -9.3851 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 4.0000 Cd++ = Cd4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -362.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cd++ + 1.0000 Br- = CdBr+ + -llnl_gamma 4.0 + log_k +2.1424 + -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ +# Enthalpy of formation: -200.757 kJ/mol + -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001 +# -Range: 0-300 + +2.0000 Br- + 1.0000 Cd++ = CdBr2 + -llnl_gamma 3.0 + log_k +2.8614 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Cd++ = CdBr3- + -llnl_gamma 4.0 + log_k +3.0968 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cd++ + 1.0000 CH3COOH = CdCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.8294 + -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdCH3COO+ +# Enthalpy of formation: -135.92 kcal/mol + -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005 +# -Range: 0-300 + +1.0000 Cd++ + 1.0000 Cyanide- = CdCyanide+ + -llnl_gamma 4.0 + log_k +5.3129 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Cd++ = CdCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.3288 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cl- + 1.0000 Cd++ = CdCl+ + -llnl_gamma 4.0 + log_k +2.7059 + -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ +# Enthalpy of formation: -240.639 kJ/mol +2.0000 Cl- + 1.0000 Cd++ = CdCl2 + -llnl_gamma 3.0 + log_k +3.3384 + -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -404.931 kJ/mol + -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001 +# -Range: 0-200 + +3.0000 Cl- + 1.0000 Cd++ = CdCl3- + -llnl_gamma 4.0 + log_k +2.7112 + -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- +# Enthalpy of formation: -561.198 kJ/mol + -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Cd++ = CdHCO3+ + -llnl_gamma 4.0 + log_k +1.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 I- + 1.0000 Cd++ = CdI+ + -llnl_gamma 4.0 + log_k +2.0710 + -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ +# Enthalpy of formation: -141.826 kJ/mol + -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001 +# -Range: 0-300 + +2.0000 I- + 1.0000 Cd++ = CdI2 + -llnl_gamma 3.0 + log_k +3.4685 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Cd++ = CdI3- + -llnl_gamma 4.0 + log_k +4.5506 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Cd++ = CdI4-- + -llnl_gamma 4.0 + log_k +5.3524 + -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 +# Enthalpy of formation: -342.364 kJ/mol + -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002 +# -Range: 0-300 + +1.0000 N3- + 1.0000 Cd++ = CdN3+ + -llnl_gamma 4.0 + log_k +1.4970 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Cd++ = CdNO2+ + -llnl_gamma 4.0 + log_k +2.3700 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cd++ = CdOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -10.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Cd++ = CdP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +4.8094 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Thiocyanate- + 1.0000 Cd++ = CdThiocyanate+ + -llnl_gamma 4.0 + log_k +1.3218 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Cd++ = CdSO4 + -llnl_gamma 3.0 + log_k +0.0028 + -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -985.295 kJ/mol + -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Cd++ = CdSeO4 + -llnl_gamma 3.0 + log_k +2.2700 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.8159 + -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)2+ +# Enthalpy of formation: -405.09 kcal/mol + -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.151 + -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)3 +# Enthalpy of formation: -524.96 kcal/mol + -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ce+++ = Ce(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ce+++ = Ce(HPO4)2- + -llnl_gamma 4.0 + log_k +8.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Ce++++ = Ce(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ce+++ = Ce(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Ce++++ = Ce2(OH)2+6 +2.0000 H+ + -llnl_gamma 6.0 + log_k +3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 3.0000 Ce+++ = Ce3(OH)5++++ +5.0000 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ce+++ + 1.0000 Br- = CeBr++ + -llnl_gamma 4.5 + log_k +0.3797 + -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 +# Enthalpy of formation: -195.709 kcal/mol + -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001 +# -Range: 0-300 + +1.0000 Ce+++ + 1.0000 CH3COOH = CeCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0304 + -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeCH3COO+2 +# Enthalpy of formation: -286.39 kcal/mol + -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ce+++ = CeCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol + -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ce+++ = CeCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol + -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ce+++ = CeCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol + -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ce+++ = CeCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol + -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ce+++ = CeCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol + -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 +# -Range: 0-300 + +1.0000 ClO4- + 1.0000 Ce+++ = CeClO4++ + -llnl_gamma 4.5 + log_k +1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol + -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ce+++ = CeF++ + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol + -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Ce+++ = CeF2+ + -llnl_gamma 4.0 + log_k +7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol + -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Ce+++ = CeF3 + -llnl_gamma 3.0 + log_k +9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol + -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Ce+++ = CeF4- + -llnl_gamma 4.0 + log_k +11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol + -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++ = CeH2PO4++ + -llnl_gamma 4.5 + log_k +9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol + -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ce+++ = CeHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol + -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Ce+++ = CeHPO4+ + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 IO3- + 1.0000 Ce+++ = CeIO3++ + -llnl_gamma 4.5 + log_k +1.9000 + -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 +# Enthalpy of formation: -225.358 kcal/mol + -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Ce+++ = CeNO3++ + -llnl_gamma 4.5 + log_k +1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce+++ = CeO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ce+++ = CeO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol + -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ce+++ = CeO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce+++ = CeOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce++++ = CeOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Ce+++ = CePO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ce+++ = CeSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol + -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)2 +# Enthalpy of formation: -251.46 kcal/mol + -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)3- +# Enthalpy of formation: -373.73 kcal/mol + -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006 +# -Range: 0-300 + +2.0000 HS- + 1.0000 Co++ = Co(HS)2 + -llnl_gamma 3.0 + log_k +9.0306 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Co++ = Co(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -18.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Co++ = Co(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -45.7803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 2.0000 Co++ = Co2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -11.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 4.0000 Co++ = Co4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -30.3803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Co++ = CoBr2 + -llnl_gamma 3.0 + log_k -0.0358 + -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 +# Enthalpy of formation: -301.73 kJ/mol + -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000 +# -Range: 0-200 + +1.0000 Co++ + 1.0000 CH3COOH = CoCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoCH3COO+ +# Enthalpy of formation: -132.08 kcal/mol + -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005 +# -Range: 0-300 + +1.0000 Co++ + 1.0000 Cl- = CoCl+ + -llnl_gamma 4.0 + log_k +0.1547 + -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ +# Enthalpy of formation: -53.422 kcal/mol + -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001 +# -Range: 0-300 + +1.0000 HS- + 1.0000 Co++ = CoHS+ + -llnl_gamma 4.0 + log_k +5.9813 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Co++ = CoI2 + -llnl_gamma 3.0 + log_k -0.0944 + -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 +# Enthalpy of formation: -168.785 kJ/mol + -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 Co++ = CoNO3+ + -llnl_gamma 4.0 + log_k +0.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Co++ + S2O3-- = CoS2O3 + -llnl_gamma 3.0 + log_k 0.8063 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Co++ = CoSO4 + -llnl_gamma 3.0 + log_k +0.0436 + -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -967.375 kJ/mol + -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Co++ = CoSeO4 + -llnl_gamma 3.0 + log_k +2.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Cr+++ = Cr(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Cr+++ = Cr(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -18 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Cr+++ = Cr(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -27.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Cr+++ = Cr2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -5.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 2.0000 CrO4-- = Cr2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +14.5192 + -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 +# Enthalpy of formation: -356.2 kcal/mol + -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001 +# -Range: 0-300 + +4.0000 H2O + 3.0000 Cr+++ = Cr3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -8.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cr+++ + 1.0000 Br- = CrBr++ + -llnl_gamma 4.5 + log_k -2.7813 + -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 +# Enthalpy of formation: -78.018 kcal/mol + -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001 +# -Range: 0-300 + +1.0000 Cr+++ + 1.0000 Cl- = CrCl++ + -llnl_gamma 4.5 + log_k -0.149 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cr+++ = CrCl2+ + -llnl_gamma 4.0 + log_k +0.1596 + -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ +# Enthalpy of formation: -126.997 kcal/mol + -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001 +# -Range: 0-300 + +1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O + -llnl_gamma 4.0 + log_k 7.5270 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- +# Enthalpy of formation: -0 kcal/mol + -analytic 2.7423e+002 1.0013e-001 -6.0072e+003 -1.1168e+002 -9.3817e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Cr+++ = CrOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -4 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Cs+ = Cs(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.771 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(CH3COO)2- +# Enthalpy of formation: -293.57 kcal/mol + -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 Br- = CsBr + -llnl_gamma 3.0 + log_k -0.2712 + -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr +# Enthalpy of formation: -88.09 kcal/mol + -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 CH3COOH = CsCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7352 + -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsCH3COO +# Enthalpy of formation: -176.32 kcal/mol + -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 Cl- = CsCl + -llnl_gamma 3.0 + log_k -0.1385 + -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl +# Enthalpy of formation: -100.95 kcal/mol + -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001 +# -Range: 0-300 + +1.0000 I- + 1.0000 Cs+ = CsI + -llnl_gamma 3.0 + log_k +0.2639 + -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI +# Enthalpy of formation: -76.84 kcal/mol + -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2 +# Enthalpy of formation: -222.69 kcal/mol + -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Cu+ = Cu(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2- +# Enthalpy of formation: -219.74 kcal/mol + -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)3- +# Enthalpy of formation: -345.32 kcal/mol + -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Cu++ = Cu(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.4757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Cu++ = Cu(NH3)2++ + -llnl_gamma 4.5 + log_k +7.4512 + -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 +# Enthalpy of formation: -142.112 kJ/mol + -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001 +# -Range: 0-300 + +3.0000 NH3 + 1.0000 Cu++ = Cu(NH3)3++ + -llnl_gamma 4.5 + log_k +10.2719 + -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 +# Enthalpy of formation: -245.6 kJ/mol + -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001 +# -Range: 0-300 + +2.0000 NO2- + 1.0000 Cu++ = Cu(NO2)2 + -llnl_gamma 3.0 + log_k +3.0300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cu+ + 1.0000 CH3COOH = CuCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuCH3COO +# Enthalpy of formation: -99.97 kcal/mol + -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005 +# -Range: 0-300 + +1.0000 Cu++ + 1.0000 CH3COOH = CuCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuCH3COO+ +# Enthalpy of formation: -103.12 kcal/mol + -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++ = CuCO3(OH)2-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.444 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Cu++ = CuCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3735 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cu++ + 1.0000 Cl- = CuCl+ + -llnl_gamma 4.0 + log_k +0.4370 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cu++ = CuCl2 + -llnl_gamma 3.0 + log_k +0.1585 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cu+ = CuCl2- + -llnl_gamma 4.0 + log_k +4.8212 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Cu+ = CuCl3-- + -llnl_gamma 4.0 + log_k +5.6289 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Cu++ = CuCl4-- + -llnl_gamma 4.0 + log_k -4.5681 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 F- + 1.0000 Cu++ = CuF+ + -llnl_gamma 4.0 + log_k +1.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++ = CuH2PO4+ + -llnl_gamma 4.0 + log_k +8.9654 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Cu++ = CuHPO4 + -llnl_gamma 3.0 + log_k +4.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NH3 + 1.0000 Cu++ = CuNH3++ + -llnl_gamma 4.5 + log_k +4.0400 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Cu++ = CuNO2+ + -llnl_gamma 4.0 + log_k +2.0200 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Cu++ = CuO2-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -39.4497 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cu++ = CuOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.2875 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Cu++ = CuPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Cu++ = CuSO4 + -llnl_gamma 0.0 + log_k +2.3600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)2+ +# Enthalpy of formation: -405.71 kcal/mol + -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)3 +# Enthalpy of formation: -526.62 kcal/mol + -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Dy+++ = Dy(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.4576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Dy+++ = Dy(HPO4)2- + -llnl_gamma 4.0 + log_k +9.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with DyO2- +#4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -33.4803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Dy+++ = Dy(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Dy+++ = Dy(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Dy+++ + 1.0000 CH3COOH = DyCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyCH3COO+2 +# Enthalpy of formation: -286.15 kcal/mol + -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Dy+++ = DyCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.3324 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ +# Enthalpy of formation: -310.1 kcal/mol + -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002 +# -Range: 0-300 + +1.0000 Dy+++ + 1.0000 Cl- = DyCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 +# Enthalpy of formation: -203.2 kcal/mol + -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Dy+++ = DyCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ +# Enthalpy of formation: -242.2 kcal/mol + -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Dy+++ = DyCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 +# Enthalpy of formation: -284.2 kcal/mol + -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Dy+++ = DyCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- +# Enthalpy of formation: -329.6 kcal/mol + -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Dy+++ = DyF++ + -llnl_gamma 4.5 + log_k +4.6619 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 +# Enthalpy of formation: -241.1 kcal/mol + -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Dy+++ = DyF2+ + -llnl_gamma 4.0 + log_k +8.1510 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ +# Enthalpy of formation: -323.8 kcal/mol + -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Dy+++ = DyF3 + -llnl_gamma 3.0 + log_k +10.7605 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 +# Enthalpy of formation: -409.8 kcal/mol + -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Dy+++ = DyF4- + -llnl_gamma 4.0 + log_k +12.8569 + -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- +# Enthalpy of formation: -500.8 kcal/mol + -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++ = DyH2PO4++ + -llnl_gamma 4.5 + log_k +9.3751 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 +# Enthalpy of formation: -479.7 kcal/mol + -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Dy+++ = DyHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 +# Enthalpy of formation: -329.7 kcal/mol + -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Dy+++ = DyHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Dy+++ = DyNO3++ + -llnl_gamma 4.5 + log_k +0.1415 + -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Dy+++ = DyO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.1171 + -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Dy+++ = DyO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.4804 + -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- +# Enthalpy of formation: -237.7 kcal/mol + -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Dy+++ = DyO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.8309 + -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H +# Enthalpy of formation: -251.1 kcal/mol + -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Dy+++ = DyOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 +# Enthalpy of formation: -216.5 kcal/mol + -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Dy+++ = DyPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Dy+++ = DySO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ +# Enthalpy of formation: -379 kcal/mol + -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)2+ +# Enthalpy of formation: -408.54 kcal/mol + -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)3 +# Enthalpy of formation: -529.99 kcal/mol + -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Er+++ = Er(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Er+++ = Er(HPO4)2- + -llnl_gamma 4.0 + log_k +10.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with ErO2- +#4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -32.5803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Er+++ = Er(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Er+++ = Er(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Er+++ + 1.0000 CH3COOH = ErCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErCH3COO+2 +# Enthalpy of formation: -288.52 kcal/mol + -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Er+++ = ErCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.1858 + -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ +# Enthalpy of formation: -312.6 kcal/mol + -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002 +# -Range: 0-300 + +1.0000 Er+++ + 1.0000 Cl- = ErCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 +# Enthalpy of formation: -205.4 kcal/mol + -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Er+++ = ErCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ +# Enthalpy of formation: -244.7 kcal/mol + -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Er+++ = ErCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 +# Enthalpy of formation: -287.1 kcal/mol + -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Er+++ = ErCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- +# Enthalpy of formation: -333.2 kcal/mol + -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Er+++ = ErF++ + -llnl_gamma 4.5 + log_k +4.7352 + -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 +# Enthalpy of formation: -242.9 kcal/mol + -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Er+++ = ErF2+ + -llnl_gamma 4.0 + log_k +8.2976 + -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ +# Enthalpy of formation: -325.7 kcal/mol + -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Er+++ = ErF3 + -llnl_gamma 3.0 + log_k +10.9071 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 +# Enthalpy of formation: -411.9 kcal/mol + -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Er+++ = ErF4- + -llnl_gamma 4.0 + log_k +13.0768 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- +# Enthalpy of formation: -503.5 kcal/mol + -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++ = ErH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol + -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Er+++ = ErHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol + -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Er+++ = ErHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Er+++ = ErNO3++ + -llnl_gamma 4.5 + log_k +0.1415 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Er+++ = ErO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.9705 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ +# Enthalpy of formation: -211.6 kcal/mol + -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Er+++ = ErO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6008 + -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- +# Enthalpy of formation: -241.5 kcal/mol + -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Er+++ = ErO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.3178 + -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H +# Enthalpy of formation: -254.3 kcal/mol + -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Er+++ = ErOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Er+++ = ErPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Er+++ = ErSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ +# Enthalpy of formation: -381.048 kcal/mol + -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)2+ +# Enthalpy of formation: -383.67 kcal/mol + -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)3 +# Enthalpy of formation: -504.32 kcal/mol + -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.3993 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)3--- +3.0000 H+ + -llnl_gamma 4.0 + log_k -16.8155 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Eu+++ = Eu(HPO4)2- + -llnl_gamma 4.0 + log_k +9.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO+ +#2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ +# -llnl_gamma 4.0 +# log_k -14.8609 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ +## Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++ = Eu(OH)2CO3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -17.8462 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO2H +#3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ +# -llnl_gamma 3.0 +# log_k -24.1253 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 +## Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO2- +#4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -36.5958 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Eu+++ = Eu(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.9837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Eu+++ = Eu(SO4)2- + -llnl_gamma 4.0 + log_k +5.4693 + -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- +# Enthalpy of formation: -2399 kJ/mol + -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002 +# -Range: 0-300 + +2.0000 H2O + 2.0000 Eu+++ = Eu2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -6.9182 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 Br- = EuBr++ + -llnl_gamma 4.5 + log_k +0.5572 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Eu+++ = EuBr2+ + -llnl_gamma 4.0 + log_k +0.2145 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 BrO3- = EuBrO3++ + -llnl_gamma 4.5 + log_k +4.5823 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 CH3COOH = EuCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuCH3COO+2 +# Enthalpy of formation: -264.28 kcal/mol + -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Eu+++ = EuCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ +# Enthalpy of formation: -287.9 kcal/mol + -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002 +# -Range: 0-300 + +1.0000 Eu++ + 1.0000 Cl- = EuCl+ + -llnl_gamma 4.0 + log_k +0.3819 + -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ +# Enthalpy of formation: -164 kcal/mol + -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001 +# -Range: 0-300 + +1.0000 Eu+++ + 1.0000 Cl- = EuCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 +# Enthalpy of formation: -181.3 kcal/mol + -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Eu++ = EuCl2 + -llnl_gamma 3.0 + log_k +1.2769 + -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -204.6 kcal/mol + -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Eu+++ = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ +# Enthalpy of formation: -220.1 kcal/mol + -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Eu+++ = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -261.8 kcal/mol + -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Eu++ = EuCl3- + -llnl_gamma 4.0 + log_k +2.0253 + -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- +# Enthalpy of formation: -246.8 kcal/mol + -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Eu+++ = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- +# Enthalpy of formation: -306.8 kcal/mol + -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Eu++ = EuCl4-- + -llnl_gamma 4.0 + log_k +2.8470 + -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 +# Enthalpy of formation: -290.6 kcal/mol + -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Eu++ = EuF+ + -llnl_gamma 4.0 + log_k -1.3487 + -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ +# Enthalpy of formation: -202.2 kcal/mol + -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Eu+++ = EuF++ + -llnl_gamma 4.5 + log_k +4.4420 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 +# Enthalpy of formation: -219.2 kcal/mol + -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Eu++ = EuF2 + -llnl_gamma 3.0 + log_k -2.0378 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 +# Enthalpy of formation: -282.2 kcal/mol + -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Eu+++ = EuF2+ + -llnl_gamma 4.0 + log_k +7.7112 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ +# Enthalpy of formation: -301.7 kcal/mol + -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Eu+++ = EuF3 + -llnl_gamma 3.0 + log_k +10.1741 + -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 +# Enthalpy of formation: -387.3 kcal/mol + -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Eu++ = EuF3- + -llnl_gamma 4.0 + log_k -2.5069 + -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- +# Enthalpy of formation: -365.7 kcal/mol + -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001 +# -Range: 0-300 + +4.0000 F- + 1.0000 Eu+++ = EuF4- + -llnl_gamma 4.0 + log_k +12.1239 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- +# Enthalpy of formation: -477.8 kcal/mol + -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Eu++ = EuF4-- + -llnl_gamma 4.0 + log_k -2.8294 + -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 +# Enthalpy of formation: -455.7 kcal/mol + -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++ = EuH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 +# Enthalpy of formation: -457.6 kcal/mol + -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Eu+++ = EuHCO3++ + -llnl_gamma 4.5 + log_k +1.6258 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 +# Enthalpy of formation: -307.5 kcal/mol + -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Eu+++ = EuHPO4+ + -llnl_gamma 4.0 + log_k +5.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 IO3- + 1.0000 Eu+++ = EuIO3++ + -llnl_gamma 4.5 + log_k +2.1560 + -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 +# Enthalpy of formation: -814.927 kJ/mol + -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Eu+++ = EuNO3++ + -llnl_gamma 4.5 + log_k +0.8745 + -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 +# Enthalpy of formation: -201.8 kcal/mol + -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Eu+++ = EuO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ +# Enthalpy of formation: -186.5 kcal/mol + -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Eu+++ = EuO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- +# Enthalpy of formation: -214.1 kcal/mol + -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Eu+++ = EuO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H +# Enthalpy of formation: -228.2 kcal/mol + -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOH(CO3)2-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.176 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Eu+++ = EuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 +# Enthalpy of formation: -194.373 kcal/mol + -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOHCO3 +2.0000 H+ + -llnl_gamma 3.0 + log_k -8.4941 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Eu+++ = EuPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Eu+++ = EuSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ +# Enthalpy of formation: -347.2 kcal/mol + -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Fe++ = Fe(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(CH3COO)2 +# Enthalpy of formation: -259.1 kcal/mol + -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Fe++ = Fe(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -20.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Fe+++ = Fe(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Fe+++ = Fe(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -12 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Fe++ = Fe(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -31 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Fe+++ = Fe(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -21.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Fe++ = Fe(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -46 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Fe+++ = Fe(SO4)2- + -llnl_gamma 4.0 + log_k +3.2137 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Fe+++ = Fe2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -2.95 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Fe+++ = Fe3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -6.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Fe++ + 1.0000 CH3COOH = FeCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeCH3COO+ +# Enthalpy of formation: -139.06 kcal/mol + -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Fe++ = FeCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.5988 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Fe+++ = FeCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.6088 + -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ +# Enthalpy of formation: -188.748 kcal/mol + -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000 +# -Range: 0-300 + +1.0000 Fe++ + 1.0000 Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ +# Enthalpy of formation: -61.26 kcal/mol + -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001 +# -Range: 0-300 + +1.0000 Fe+++ + 1.0000 Cl- = FeCl++ + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 +# Enthalpy of formation: -180.018 kJ/mol + -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Fe++ = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 +# Enthalpy of formation: -100.37 kcal/mol + -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Fe+++ = FeCl2+ + -llnl_gamma 4.0 + log_k +2.1300 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Fe+++ = FeCl4- + -llnl_gamma 4.0 + log_k -0.79 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Fe++ = FeCl4-- + -llnl_gamma 4.0 + log_k -1.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002 +# -Range: 0-300 + +1.0000 Fe++ + 1.0000 F- = FeF+ + -llnl_gamma 4.0 + log_k +1.3600 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Fe+++ + 1.0000 F- = FeF++ + -llnl_gamma 4.5 + log_k +4.1365 + -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 +# Enthalpy of formation: -370.601 kJ/mol + -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Fe+++ = FeF2+ + -llnl_gamma 4.0 + log_k +8.3498 + -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ +# Enthalpy of formation: -696.298 kJ/mol + -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++ = FeH2PO4+ + -llnl_gamma 4.0 + log_k +2.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++ = FeH2PO4++ + -llnl_gamma 4.5 + log_k +4.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Fe++ = FeHCO3+ + -llnl_gamma 4.0 + log_k +2.7200 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe++ = FeHPO4 + -llnl_gamma 3.0 + log_k +3.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe+++ = FeHPO4+ + -llnl_gamma 4.0 + log_k +10.1800 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Fe+++ = FeNO2++ + -llnl_gamma 4.5 + log_k +3.1500 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Fe+++ = FeNO3++ + -llnl_gamma 4.5 + log_k +1.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Fe++ = FeOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Fe+++ = FeOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.19 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe++ = FePO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -4.3918 + -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Fe++ = FeSO4 + -llnl_gamma 3.0 + log_k +2.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Fe+++ = FeSO4+ + -llnl_gamma 4.0 + log_k +1.9276 + -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ +# Enthalpy of formation: -932.001 kJ/mol + -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)2+ +# Enthalpy of formation: -401.74 kcal/mol + -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)3 +# Enthalpy of formation: -521.58 kcal/mol + -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Gd+++ = Gd(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Gd+++ = Gd(HPO4)2- + -llnl_gamma 4.0 + log_k +9.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with GdO2- +#4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -33.8803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Gd+++ = Gd(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Gd+++ = Gd(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Gd+++ + 1.0000 CH3COOH = GdCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdCH3COO+2 +# Enthalpy of formation: -283.1 kcal/mol + -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Gd+++ = GdCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ +# Enthalpy of formation: -307.6 kcal/mol + -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002 +# -Range: 0-300 + +1.0000 Gd+++ + 1.0000 Cl- = GdCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 +# Enthalpy of formation: -200.6 kcal/mol + -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Gd+++ = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ +# Enthalpy of formation: -239 kcal/mol + -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Gd+++ = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 +# Enthalpy of formation: -280.2 kcal/mol + -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Gd+++ = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- +# Enthalpy of formation: -324.3 kcal/mol + -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002 +# -Range: 0-300 + +1.0000 Gd+++ + 1.0000 F- = GdF++ + -llnl_gamma 4.5 + log_k +4.5886 + -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 +# Enthalpy of formation: -239.3 kcal/mol + -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Gd+++ = GdF2+ + -llnl_gamma 4.0 + log_k +7.9311 + -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ +# Enthalpy of formation: -321.8 kcal/mol + -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Gd+++ = GdF3 + -llnl_gamma 3.0 + log_k +10.4673 + -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 +# Enthalpy of formation: -407.4 kcal/mol + -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Gd+++ = GdF4- + -llnl_gamma 4.0 + log_k +12.4904 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- +# Enthalpy of formation: -497.3 kcal/mol + -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++ = GdH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 +# Enthalpy of formation: -476.6 kcal/mol + -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Gd+++ = GdHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 +# Enthalpy of formation: -326.7 kcal/mol + -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Gd+++ = GdHPO4+ + -llnl_gamma 4.0 + log_k -185.109 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Gd+++ = GdNO3++ + -llnl_gamma 4.5 + log_k +0.4347 + -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 +# Enthalpy of formation: -219.8 kcal/mol + -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Gd+++ = GdO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ +# Enthalpy of formation: -205.5 kcal/mol + -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Gd+++ = GdO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- +# Enthalpy of formation: -233 kcal/mol + -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Gd+++ = GdO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H +# Enthalpy of formation: -247.2 kcal/mol + -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Gd+++ = GdOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 +# Enthalpy of formation: -213.4 kcal/mol + -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Gd+++ = GdPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Gd+++ = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ +# Enthalpy of formation: -376.8 kcal/mol + -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 H+ = H(O_phthalate)- + -llnl_gamma 4.0 + log_k +5.4080 + -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 CrO4-- = H2CrO4 + -llnl_gamma 3.0 + log_k +5.1750 + -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 +# Enthalpy of formation: -200.364 kcal/mol + -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002 +# -Range: 0-200 + +2.0000 H+ + 2.0000 F- = H2F2 + -llnl_gamma 3.0 + log_k +6.7680 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ = H2P2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +12.0709 + -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 +# Enthalpy of formation: -544.6 kcal/mol + -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = H2PO3F +1.0000 H2O + -llnl_gamma 3.0 + log_k +12.1047 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ = H2PO4- + -llnl_gamma 4.0 + log_k +7.2054 + -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- +# Enthalpy of formation: -309.82 kcal/mol + -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001 +# -Range: 0-300 + +#1.0000 HS- + 1.0000 H+ = H2S +# -llnl_gamma 3.0 +# log_k +6.99 +# -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001 +# -Range: 0-300 +# these (above) H2S values are from +# Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198. +# values below are the original Thermo.com.v8.r6.230 data from somewhere + +1.0000 HS- + 1.0000 H+ = H2S + -llnl_gamma 3.0 + log_k +6.9877 + -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S +# Enthalpy of formation: -9.001 kcal/mol + -analytic 3.9283e+001 2.8727e-002 1.3477e+003 -1.8331e+001 2.1018e+001 +# -Range: 0-300 + +2.0000 H+ + 1.0000 SO3-- = H2SO3 + -llnl_gamma 3.0 + log_k +9.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 SO4-- = H2SO4 + -llnl_gamma 3.0 + log_k -1.0209 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 Se-- = H2Se + -llnl_gamma 3.0 + log_k +18.7606 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se +# Enthalpy of formation: 19.412 kJ/mol + -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001 +# -Range: 0-200 + +2.0000 H+ + 1.0000 SeO3-- = H2SeO3 + -llnl_gamma 3.0 + log_k +9.8589 + -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 +# Enthalpy of formation: -507.469 kJ/mol + -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 SiO2 = H2SiO4-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -22.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 TcO4-- = H2TcO4 + -llnl_gamma 3.0 + log_k +9.0049 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0922 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- +# Enthalpy of formation: -0 kcal/mol + -analytic 1.7105e+001 -1.7503e-002 -4.2671e+003 -1.8910e+000 -6.6589e+001 +# -Range: 0-300 + +1.0000 H2AsO4- + 1.0000 H+ = H3AsO4 + -llnl_gamma 3.0 + log_k +2.2492 + -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 +# Enthalpy of formation: -902.381 kJ/mol + -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001 +# -Range: 0-200 + +3.0000 H+ + 2.0000 HPO4-- = H3P2O7- +1.0000 H2O + -llnl_gamma 4.0 + log_k +14.4165 + -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- +# Enthalpy of formation: -544.1 kcal/mol + -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001 +# -Range: 0-300 + +2.0000 H+ + 1.0000 HPO4-- = H3PO4 + -llnl_gamma 3.0 + log_k +9.3751 + -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 +# Enthalpy of formation: -307.92 kcal/mol + -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001 +# -Range: 0-300 + +8.0000 H2O + 4.0000 SiO2 = H4(H2SiO4)4---- +4.0000 H+ + -llnl_gamma 4.0 + log_k -35.94 + -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H+ + 2.0000 HPO4-- = H4P2O7 +1.0000 H2O + -llnl_gamma 3.0 + log_k +15.9263 + -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 +# Enthalpy of formation: -2268.6 kJ/mol + -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002 +# -Range: 0-200 + +8.0000 H2O + 4.0000 SiO2 = H6(H2SiO4)4-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Al+++ = HAlO2 +3.0000 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 +# Enthalpy of formation: -230.73 kcal/mol + -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002 +# -Range: 0-300 + +1.0000 H2AsO3- + 1.0000 H+ = HAsO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k 9.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 +# Enthalpy of formation: -0 kcal/mol + -analytic 3.1290e+002 9.3052e-002 -6.5052e+003 -1.2510e+002 -1.1058e+002 +# -Range: 0-200 + +1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F- = HAsO3F- +1.0000 H2O + -llnl_gamma 4.0 + log_k +46.1158 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO4- = HAsO4-- +1.0000 H+ + -llnl_gamma 4.0 + log_k -6.7583 + -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 +# Enthalpy of formation: -216.62 kcal/mol + -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001 +# -Range: 0-300 + +3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3- = HAsS2 +3.0000 H2O + -llnl_gamma 3.0 + log_k +30.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 BrO- = HBrO + -llnl_gamma 3.0 + log_k +8.3889 + -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 Cyanide- = HCyanide + -llnl_gamma 3.0 + log_k +9.2359 + -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide +# Enthalpy of formation: 25.6 kcal/mol + -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001 +# -Range: 0-300 + +1.0000 H+ + 1.0000 Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCl +# Enthalpy of formation: -0 kcal/mol + -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002 +# -Range: 0-300 + +1.0000 H+ + 1.0000 ClO- = HClO + -llnl_gamma 3.0 + log_k +7.5692 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 ClO2- = HClO2 + -llnl_gamma 3.0 + log_k +3.1698 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Co++ = HCoO2- +3.0000 H+ + -llnl_gamma 4.0 + log_k -21.243 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 CrO4-- = HCrO4- + -llnl_gamma 4.0 + log_k +6.4944 + -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- +# Enthalpy of formation: -209.9 kcal/mol + -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000 +# -Range: 0-300 + +1.0000 H+ + 1.0000 F- = HF + -llnl_gamma 3.0 + log_k +3.1681 + -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF +# Enthalpy of formation: -76.835 kcal/mol + -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 H+ = HF2- + -llnl_gamma 4.0 + log_k +2.5509 + -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- +# Enthalpy of formation: -155.34 kcal/mol + -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001 +# -Range: 0-300 + +1.0000 IO3- + 1.0000 H+ = HIO3 + -llnl_gamma 3.0 + log_k +0.4915 + -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 N3- + 1.0000 H+ = HN3 + -llnl_gamma 3.0 + log_k +4.7001 + -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 +# Enthalpy of formation: 260.14 kJ/mol + -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001 +# -Range: 0-200 + +1.0000 NO2- + 1.0000 H+ = HNO2 + -llnl_gamma 3.0 + log_k +3.2206 + -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 +# Enthalpy of formation: -119.382 kJ/mol + -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 +# Enthalpy of formation: -45.41 kcal/mol + -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 H+ = HP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k +5.4498 + -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 +# Enthalpy of formation: -2274.99 kJ/mol + -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002 +# -Range: 0-300 + +2.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = HPO3F- +1.0000 H2O + -llnl_gamma 4.0 + log_k +11.2988 + -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- +# Enthalpy of formation: -0 kcal/mol + +1.0000 RuO4 + 1.0000 H2O = HRuO5- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.5244 + -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 S2O3-- = HS2O3- + -llnl_gamma 4.0 + log_k 1.0139 + -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO3-- + 1.0000 H+ = HSO3- + -llnl_gamma 4.0 + log_k +7.2054 + -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- +# Enthalpy of formation: -149.67 kcal/mol + -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 H+ = HSO4- + -llnl_gamma 4.0 + log_k +1.9791 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- +# Enthalpy of formation: -212.5 kcal/mol + -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001 +# -Range: 0-300 + +4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3 = HSb2S4- +6.0000 H2O + -llnl_gamma 4.0 + log_k +50.6100 + -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- +# Enthalpy of formation: -0 kcal/mol + -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002 +# -Range: 0-300 + +1.0000 SeO3-- + 1.0000 H+ = HSeO3- + -llnl_gamma 4.0 + log_k +7.2861 + -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- +# Enthalpy of formation: -122.98 kcal/mol + -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000 +# -Range: 0-300 + +1.0000 SeO4-- + 1.0000 H+ = HSeO4- + -llnl_gamma 4.0 + log_k +1.9058 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- +# Enthalpy of formation: -139 kcal/mol + -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001 +# -Range: 0-300 + +1.0000 SiO2 + 1.0000 H2O = HSiO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- +# Enthalpy of formation: -271.88 kcal/mol + -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006 +# -Range: 0-300 + +1.0000 TcO4-- + 1.0000 H+ = HTcO4- + -llnl_gamma 4.0 + log_k +8.7071 + -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = HVO4-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.1553 + -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -7.0660e+001 -5.2457e-002 -3.5380e+003 3.3534e+001 -5.5186e+001 +# -Range: 0-300 + +5.0000 H2O + 1.0000 Hf++++ = Hf(OH)5- +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Hf++++ + 1.0000 H2O = HfOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.2951 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -2.6242 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)2 +# Enthalpy of formation: -198.78 kcal/mol + -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -4.3247 + -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)3- +# Enthalpy of formation: -321.9 kcal/mol + -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006 +# -Range: 0-300 + +1.0000 Hg++ + 1.0000 CH3COOH = HgCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.4691 + -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgCH3COO+ +# Enthalpy of formation: -79.39 kcal/mol + -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)2+ +# Enthalpy of formation: -407.93 kcal/mol + -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)3 +# Enthalpy of formation: -528.67 kcal/mol + -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ho+++ = Ho(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ho+++ = Ho(HPO4)2- + -llnl_gamma 4.0 + log_k +9.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ho+++ = Ho(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.3437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Ho+++ = Ho(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ho+++ + 1.0000 CH3COOH = HoCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoCH3COO+2 +# Enthalpy of formation: -288.52 kcal/mol + -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HCO3- = HoCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.2591 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ +# Enthalpy of formation: -312.6 kcal/mol + -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 Cl- = HoCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 +# Enthalpy of formation: -205.6 kcal/mol + -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ho+++ = HoCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ +# Enthalpy of formation: -244.6 kcal/mol + -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ho+++ = HoCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 +# Enthalpy of formation: -286.4 kcal/mol + -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ho+++ = HoCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- +# Enthalpy of formation: -331.7 kcal/mol + -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 F- = HoF++ + -llnl_gamma 4.5 + log_k +4.7352 + -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 +# Enthalpy of formation: -243.8 kcal/mol + -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Ho+++ = HoF2+ + -llnl_gamma 4.0 + log_k +8.2976 + -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ +# Enthalpy of formation: -326.5 kcal/mol + -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Ho+++ = HoF3 + -llnl_gamma 3.0 + log_k +10.9071 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 +# Enthalpy of formation: -412.5 kcal/mol + -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Ho+++ = HoF4- + -llnl_gamma 4.0 + log_k +13.0035 + -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- +# Enthalpy of formation: -503.4 kcal/mol + -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+ = HoH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 +# Enthalpy of formation: -482.1 kcal/mol + -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HCO3- = HoHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 +# Enthalpy of formation: -332.1 kcal/mol + -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- = HoHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Ho+++ = HoNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 +# Enthalpy of formation: -225.6 kcal/mol + -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 H2O = HoO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.0438 + -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ +# Enthalpy of formation: -211.4 kcal/mol + -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ho+++ = HoO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.4804 + -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- +# Enthalpy of formation: -240 kcal/mol + -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ho+++ = HoO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.5377 + -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H +# Enthalpy of formation: -253.8 kcal/mol + -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 H2O = HoOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- = HoPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ho+++ = HoSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ +# Enthalpy of formation: -381.5 kcal/mol + -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 K+ = K(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(CH3COO)2- +# Enthalpy of formation: -292.9 kcal/mol + -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002 +# -Range: 0-300 + +1.0000 K+ + 1.0000 Br- = KBr + -llnl_gamma 3.0 + log_k -1.7372 + -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -86.32 kcal/mol + -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 CH3COOH = KCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KCH3COO +# Enthalpy of formation: -175.22 kcal/mol + -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005 +# -Range: 0-300 + +1.0000 K+ + 1.0000 Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl +# Enthalpy of formation: -96.81 kcal/mol + -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 HPO4-- = KHPO4- + -llnl_gamma 4.0 + log_k +0.7800 + -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 K+ + 1.0000 H+ = KHSO4 + -llnl_gamma 3.0 + log_k +0.8136 + -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 +# Enthalpy of formation: -270.54 kcal/mol + -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 I- = KI + -llnl_gamma 3.0 + log_k -1.598 + -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI +# Enthalpy of formation: -71.68 kcal/mol + -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 H2O = KOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -14.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction KOH +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 K+ = KP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k -1.4286 + -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 +# Enthalpy of formation: -2516.36 kJ/mol + -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 K+ = KSO4- + -llnl_gamma 4.0 + log_k +0.8796 + -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- +# Enthalpy of formation: -276.98 kcal/mol + -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.3949 + -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(CH3COO)2+ +# Enthalpy of formation: -407.33 kcal/mol + -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.5982 + -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(CH3COO)3 +# Enthalpy of formation: -527.92 kcal/mol + -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 La+++ = La(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 La+++ = La(HPO4)2- + -llnl_gamma 4.0 + log_k +8.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 La+++ = La(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 La+++ = La(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 La+++ + 2.0000 H2O = La2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -22.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +9.0000 H2O + 5.0000 La+++ = La5(OH)9+6 +9.0000 H+ + -llnl_gamma 6.0 + log_k -71.1557 + -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 +# Enthalpy of formation: -0 kcal/mol + +1.0000 La+++ + 1.0000 CH3COOH = LaCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2063 + -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaCH3COO+2 +# Enthalpy of formation: -288.71 kcal/mol + -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HCO3- = LaCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.212 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ +# Enthalpy of formation: -313.1 kcal/mol + -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 Cl- = LaCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 +# Enthalpy of formation: -206.1 kcal/mol + -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 La+++ = LaCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ +# Enthalpy of formation: -244.9 kcal/mol + -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 La+++ = LaCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 +# Enthalpy of formation: -286.4 kcal/mol + -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 La+++ = LaCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- +# Enthalpy of formation: -331.2 kcal/mol + -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 F- = LaF++ + -llnl_gamma 4.5 + log_k +3.8556 + -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 +# Enthalpy of formation: -243.4 kcal/mol + -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 La+++ = LaF2+ + -llnl_gamma 4.0 + log_k +6.6850 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ +# Enthalpy of formation: -325.2 kcal/mol + -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 La+++ = LaF3 + -llnl_gamma 3.0 + log_k +8.7081 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 +# Enthalpy of formation: -410.2 kcal/mol + -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 La+++ = LaF4- + -llnl_gamma 4.0 + log_k +10.3647 + -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- +# Enthalpy of formation: -500.1 kcal/mol + -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+ = LaH2PO4++ + -llnl_gamma 4.5 + log_k +9.7417 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 +# Enthalpy of formation: -482.8 kcal/mol + -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HCO3- = LaHCO3++ + -llnl_gamma 4.5 + log_k +1.9923 + -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 +# Enthalpy of formation: -332.9 kcal/mol + -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- = LaHPO4+ + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 La+++ = LaNO3++ + -llnl_gamma 4.5 + log_k +0.5813 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 H2O = LaO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.1696 + -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 La+++ = LaO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -40.8105 + -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- +# Enthalpy of formation: -230.2 kcal/mol + -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 La+++ = LaO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -27.9095 + -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 H2O = LaOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.6405 + -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- = LaPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -1.3618 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 La+++ = LaSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ +# Enthalpy of formation: -382.6 kcal/mol + -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Li+ = Li(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(CH3COO)2- +# Enthalpy of formation: -304.67 kcal/mol + -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 CH3COOH = LiCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiCH3COO +# Enthalpy of formation: -184.24 kcal/mol + -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl +# Enthalpy of formation: -105.68 kcal/mol + -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 H2O = LiOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Li+ = LiSO4- + -llnl_gamma 4.0 + log_k +0.7700 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)2+ +# Enthalpy of formation: -409.31 kcal/mol + -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)3 +# Enthalpy of formation: -531.62 kcal/mol + -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Lu+++ = Lu(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Lu+++ = Lu(HPO4)2- + -llnl_gamma 4.0 + log_k +10.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Lu+++ = Lu(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Lu+++ = Lu(SO4)2- + -llnl_gamma 4.0 + log_k +5.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Lu+++ + 1.0000 CH3COOH = LuCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuCH3COO+2 +# Enthalpy of formation: -288.534 kcal/mol + -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HCO3- = LuCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.0392 + -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ +# Enthalpy of formation: -314.1 kcal/mol + -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 Cl- = LuCl++ + -llnl_gamma 4.5 + log_k -0.0579 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 +# Enthalpy of formation: -204.6 kcal/mol + -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Lu+++ = LuCl2+ + -llnl_gamma 4.0 + log_k -0.6289 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ +# Enthalpy of formation: -244 kcal/mol + -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Lu+++ = LuCl3 + -llnl_gamma 3.0 + log_k -1.1999 + -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 +# Enthalpy of formation: -286.846 kcal/mol + -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Lu+++ = LuCl4- + -llnl_gamma 4.0 + log_k -1.771 + -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- +# Enthalpy of formation: -333.8 kcal/mol + -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 F- = LuF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 +# Enthalpy of formation: -241.9 kcal/mol + -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Lu+++ = LuF2+ + -llnl_gamma 4.0 + log_k +8.4442 + -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ +# Enthalpy of formation: -324.8 kcal/mol + -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Lu+++ = LuF3 + -llnl_gamma 3.0 + log_k +11.0999 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 +# Enthalpy of formation: -411.3 kcal/mol + -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Lu+++ = LuF4- + -llnl_gamma 4.0 + log_k +13.2967 + -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- +# Enthalpy of formation: -503.8 kcal/mol + -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+ = LuH2PO4++ + -llnl_gamma 4.5 + log_k +9.5950 + -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 +# Enthalpy of formation: -482.4 kcal/mol + -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HCO3- = LuHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 +# Enthalpy of formation: -332.4 kcal/mol + -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- = LuHPO4+ + -llnl_gamma 4.0 + log_k +6.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Lu+++ = LuNO3++ + -llnl_gamma 4.5 + log_k +0.5813 + -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 +# Enthalpy of formation: -227.3 kcal/mol + -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 H2O = LuO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.3108 + -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ +# Enthalpy of formation: -212.4 kcal/mol + -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Lu+++ = LuO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -31.9411 + -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- +# Enthalpy of formation: -242.7 kcal/mol + -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Lu+++ = LuO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -23.878 + -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H +# Enthalpy of formation: -255.1 kcal/mol + -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 H2O = LuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- = LuPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Lu+++ = LuSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ +# Enthalpy of formation: -380.63 kcal/mol + -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Mg++ = Mg(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(CH3COO)2 +# Enthalpy of formation: -349.26 kcal/mol + -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005 +# -Range: 0-300 + +4.0000 Mg++ + 4.0000 H2O = Mg4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -39.75 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3 = MgB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.3467 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 CH3COOH = MgCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ +# Enthalpy of formation: -229.48 kcal/mol + -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HCO3- = MgCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.3499 + -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 +# Enthalpy of formation: -270.57 kcal/mol + -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ +# Enthalpy of formation: -151.44 kcal/mol + -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 F- = MgF+ + -llnl_gamma 4.0 + log_k +1.3524 + -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ +# Enthalpy of formation: -190.95 kcal/mol + -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+ = MgH2PO4+ + -llnl_gamma 4.0 + log_k +1.6600 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 HCO3- = MgHCO3+ + -llnl_gamma 4.0 + log_k +1.0357 + -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ +# Enthalpy of formation: -275.75 kcal/mol + -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- = MgHPO4 + -llnl_gamma 3.0 + log_k +2.9100 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Mg++ = MgP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.4727 + -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 +# Enthalpy of formation: -2725.74 kJ/mol + -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- = MgPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.7328 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Mg++ = MgSO4 + -llnl_gamma 3.0 + log_k +2.4117 + -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1355.96 kJ/mol + -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001 +# -Range: 0-200 + +2.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)2 +# Enthalpy of formation: -287.67 kcal/mol + -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)3- +# Enthalpy of formation: -408.28 kcal/mol + -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 Mn++ = Mn(NO3)2 + -llnl_gamma 3.0 + log_k +0.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Mn++ = Mn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -22.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Mn++ = Mn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -34.2278 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Mn++ = Mn(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -48.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 2.0000 Mn++ = Mn2(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Mn++ + 1.0000 H2O = Mn2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -10.56 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 CH3COOH = MnCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnCH3COO+ +# Enthalpy of formation: -169.56 kcal/mol + -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005 +# -Range: 0-300 + +1.0000 Mn++ + 1.0000 HCO3- = MnCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.8088 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 Cl- = MnCl+ + -llnl_gamma 4.0 + log_k +0.3013 + -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ +# Enthalpy of formation: -88.28 kcal/mol + -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Mn++ = MnCl3- + -llnl_gamma 4.0 + log_k -0.3324 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 F- = MnF+ + -llnl_gamma 4.0 + log_k +1.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+ = MnH2PO4+ + -llnl_gamma 4.0 + log_k +8.5554 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HCO3- = MnHCO3+ + -llnl_gamma 4.0 + log_k +0.8816 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- = MnHPO4 + -llnl_gamma 3.0 + log_k +3.5800 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Mn++ = MnNO3+ + -llnl_gamma 4.0 + log_k +0.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.5000 H2O + 1.2500 O2 + 1.0000 Mn++ = MnO4- +3.0000 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- +# Enthalpy of formation: -129.4 kcal/mol + -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005 +# -Range: 0-300 + +1.0000 Mn++ + 1.0000 H2O = MnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -10.59 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- = MnPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.1318 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Mn++ = MnSO4 + -llnl_gamma 3.0 + log_k +2.3529 + -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -266.75 kcal/mol + -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002 +# -Range: 0-300 + +1.0000 SeO4-- + 1.0000 Mn++ = MnSeO4 + -llnl_gamma 3.0 + log_k +2.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 NH3 = NH4(CH3COO)2- +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(CH3COO)2- +# Enthalpy of formation: -265.2 kcal/mol + -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006 +# -Range: 0-300 + +1.0000 NH3 + 1.0000 H+ = NH4+ + -llnl_gamma 2.5 + log_k +9.2410 + -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ +# Enthalpy of formation: -31.85 kcal/mol + -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001 +# -Range: 0-300 + +1.0000 NH3 + 1.0000 CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k +4.6964 + -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4CH3COO +# Enthalpy of formation: -147.23 kcal/mol + -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+ = NH4SO4- + -llnl_gamma 4.0 + log_k +0.9400 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sb(OH)3 + 1.0000 NH3 = NH4SbO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k -2.5797 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Na+ = Na(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(CH3COO)2- +# Enthalpy of formation: -292.4 kcal/mol + -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Na+ = Na(O_phthalate)- + -llnl_gamma 4.0 + log_k +0.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Na+ + 2.0000 HPO4-- = Na2P2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +0.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++ = NaAlO2 +4.0000 H+ + -llnl_gamma 3.0 + log_k -23.6266 + -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 +# Enthalpy of formation: -277.259 kcal/mol + -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3 = NaB(OH)4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.974 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Na+ + 1.0000 Br- = NaBr + -llnl_gamma 3.0 + log_k -1.3568 + -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -84.83 kcal/mol + -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 CH3COOH = NaCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaCH3COO +# Enthalpy of formation: -173.54 kcal/mol + -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 HCO3- = NaCO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.8144 + -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- +# Enthalpy of formation: -935.885 kJ/mol + -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl +# Enthalpy of formation: -96.12 kcal/mol + -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 F- = NaF + -llnl_gamma 3.0 + log_k -0.9976 + -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF +# Enthalpy of formation: -135.86 kcal/mol + -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k +0.1541 + -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 +# Enthalpy of formation: -944.007 kJ/mol + -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001 +# -Range: 0-200 + +2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+ = NaHP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +6.8498 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Na+ + 1.0000 HPO4-- = NaHPO4- + -llnl_gamma 4.0 + log_k +0.9200 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O = NaHSiO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 +# Enthalpy of formation: -332.74 kcal/mol + -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 I- = NaI + -llnl_gamma 3.0 + log_k -1.54 + -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI +# Enthalpy of formation: -69.28 kcal/mol + -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 H2O = NaOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH +# Enthalpy of formation: -112.927 kcal/mol + -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Na+ = NaP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k -1.4563 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Na+ = NaSO4- + -llnl_gamma 4.0 + log_k +0.8200 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9771 + -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)2+ +# Enthalpy of formation: -404.11 kcal/mol + -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.2976 + -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)3 +# Enthalpy of formation: -524.09 kcal/mol + -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Nd+++ = Nd(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Nd+++ = Nd(HPO4)2- + -llnl_gamma 4.0 + log_k +9.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with NdO2- +#4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -37.0803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Nd+++ = Nd(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Nd+++ = Nd(SO4)2- + -llnl_gamma 4.0 + log_k -255.7478 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Nd+++ + 2.0000 H2O = Nd2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -13.8902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Nd+++ + 1.0000 CH3COOH = NdCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0891 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdCH3COO+2 +# Enthalpy of formation: -285.47 kcal/mol + -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HCO3- = NdCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.6256 + -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ +# Enthalpy of formation: -309.5 kcal/mol + -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 Cl- = NdCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 +# Enthalpy of formation: -203 kcal/mol + -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Nd+++ = NdCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ +# Enthalpy of formation: -241.5 kcal/mol + -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Nd+++ = NdCl3 + -llnl_gamma 3.0 + log_k -0.3203 + -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 +# Enthalpy of formation: -282.7 kcal/mol + -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Nd+++ = NdCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- +# Enthalpy of formation: -327 kcal/mol + -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 F- = NdF++ + -llnl_gamma 4.5 + log_k +4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 +# Enthalpy of formation: -241.2 kcal/mol + -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Nd+++ = NdF2+ + -llnl_gamma 4.0 + log_k +7.5646 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ +# Enthalpy of formation: -323.5 kcal/mol + -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Nd+++ = NdF3 + -llnl_gamma 3.0 + log_k +9.8809 + -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 +# Enthalpy of formation: -408.9 kcal/mol + -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Nd+++ = NdF4- + -llnl_gamma 4.0 + log_k +11.8307 + -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- +# Enthalpy of formation: -498.7 kcal/mol + -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+ = NdH2PO4++ + -llnl_gamma 4.5 + log_k +9.5152 + -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 +# Enthalpy of formation: -479.076 kcal/mol + -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HCO3- = NdHCO3++ + -llnl_gamma 4.5 + log_k +1.8457 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 +# Enthalpy of formation: -329.2 kcal/mol + -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- = NdHPO4+ + -llnl_gamma 4.0 + log_k +5.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Nd+++ + 1.0000 NO3- = NdNO3++ + -llnl_gamma 4.5 + log_k +0.7902 + -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 +# Enthalpy of formation: -222.586 kcal/mol + -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 H2O = NdO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -17.0701 + -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ +# Enthalpy of formation: -207 kcal/mol + -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002 +# -Range: 0-300 +2.0000 H2O + 1.0000 Nd+++ = NdO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -37.0721 + -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- +# Enthalpy of formation: -231.7 kcal/mol + -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Nd+++ = NdO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.3702 + -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H +# Enthalpy of formation: -248 kcal/mol + -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 H2O = NdOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.1274 + -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 +# Enthalpy of formation: -215.5 kcal/mol + -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- = NdPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.5218 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Nd+++ = NdSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ +# Enthalpy of formation: -379.1 kcal/mol + -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)2 +# Enthalpy of formation: -251.28 kcal/mol + -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)3- +# Enthalpy of formation: -374.03 kcal/mol + -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006 +# -Range: 0-300 + +2.0000 NH3 + 1.0000 Ni++ = Ni(NH3)2++ + -llnl_gamma 4.5 + log_k +5.0598 + -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 +# Enthalpy of formation: -246.398 kJ/mol + -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001 +# -Range: 0-300 + +6.0000 NH3 + 1.0000 Ni++ = Ni(NH3)6++ + -llnl_gamma 4.5 + log_k +8.7344 + -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 +# Enthalpy of formation: -630.039 kJ/mol + -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 Ni++ = Ni(NO3)2 + -llnl_gamma 3.0 + log_k +0.1899 + -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 +# Enthalpy of formation: -469.137 kJ/mol + -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 Ni++ = Ni(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -19.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Ni++ = Ni(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -30.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Ni++ + 1.0000 H2O = Ni2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -10.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Ni++ + 4.0000 H2O = Ni4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -27.6803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 Br- = NiBr+ + -llnl_gamma 4.0 + log_k -0.37 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 CH3COOH = NiCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiCH3COO+ +# Enthalpy of formation: -131.45 kcal/mol + -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005 +# -Range: 0-300 + +1.0000 Ni++ + 1.0000 Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ +# Enthalpy of formation: -51.4 kcal/mol + -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+ = NiHP2O7- +1.0000 H2O + -llnl_gamma 4.0 + log_k +9.2680 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 NO3- = NiNO3+ + -llnl_gamma 4.0 + log_k +0.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ni++ = NiP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.1012 + -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 +# Enthalpy of formation: -2342.61 kJ/mol + -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Ni++ = NiSO4 + -llnl_gamma 3.0 + log_k +2.1257 + -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -229.734 kcal/mol + -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Ni++ = NiSeO4 + -llnl_gamma 3.0 + log_k +2.6700 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 Np++++ = Np(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -13.344 + -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 +# Enthalpy of formation: -935.22 kcal/mol + -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002 +# -Range: 0-300 + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++ = Np(H2PO4)2+ + -llnl_gamma 4.0 + log_k +3.7000 + -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ +# Enthalpy of formation: -743.981 kcal/mol + -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002 +# -Range: 25-150 + +3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++ = Np(H2PO4)3 + -llnl_gamma 3.0 + log_k +5.6000 + -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 +# Enthalpy of formation: -1057.65 kcal/mol + -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002 +# -Range: 25-150 + +2.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)2 + -llnl_gamma 3.0 + log_k +23.7000 + -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -758.94 kcal/mol + -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001 +# -Range: 25-150 + +3.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)3-- + -llnl_gamma 4.0 + log_k +33.4000 + -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 +# Enthalpy of formation: -1070.07 kcal/mol + -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002 +# -Range: 25-150 + +4.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)4---- + -llnl_gamma 4.0 + log_k +43.2000 + -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 +# Enthalpy of formation: -1384.18 kcal/mol + -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003 +# -Range: 25-150 + +5.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)5-6 + -llnl_gamma 4.0 + log_k +52.0000 + -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 +# Enthalpy of formation: -1696.93 kcal/mol + -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003 +# -Range: 25-150 + +2.0000 H2O + 1.0000 Np++++ = Np(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -2.8 + -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 +# Enthalpy of formation: -251.102 kcal/mol + -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003 +# -Range: 25-150 + +3.0000 H2O + 1.0000 Np++++ = Np(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -5.8 + -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ +# Enthalpy of formation: -314.048 kcal/mol + -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003 +# -Range: 25-150 + +4.0000 H2O + 1.0000 Np++++ = Np(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -9.6 + -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -379.964 kcal/mol + -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003 +# -Range: 25-150 + +2.0000 SO4-- + 1.0000 Np++++ = Np(SO4)2 + -llnl_gamma 3.0 + log_k +9.9000 + -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 +# Enthalpy of formation: -558.126 kcal/mol + -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 Cl- = NpCl+++ + -llnl_gamma 5.0 + log_k +0.2000 + -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 +# Enthalpy of formation: -167.951 kcal/mol + -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002 +# -Range: 25-150 + +2.0000 Cl- + 1.0000 Np++++ = NpCl2++ + -llnl_gamma 4.5 + log_k -0.1 + -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 +# Enthalpy of formation: -190.147 kcal/mol + -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 F- = NpF+++ + -llnl_gamma 5.0 + log_k +8.7000 + -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 +# Enthalpy of formation: -213.859 kcal/mol + -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005 +# -Range: 25-150 + +2.0000 F- + 1.0000 Np++++ = NpF2++ + -llnl_gamma 4.5 + log_k +15.4000 + -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 +# Enthalpy of formation: -291.746 kcal/mol + -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002 +# -Range: 25-150 + +1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+ = NpH2PO4++ + -llnl_gamma 4.5 + log_k +2.4000 + -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 +# Enthalpy of formation: -433.34 kcal/mol + -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 HPO4-- = NpHPO4++ + -llnl_gamma 4.5 + log_k +12.9000 + -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 +# Enthalpy of formation: -439.899 kcal/mol + -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003 +# -Range: 25-150 + +2.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.6576 + -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 +# Enthalpy of formation: -521.77 kcal/mol + -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -13.6576 + -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 +# Enthalpy of formation: -549.642 kcal/mol + -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)3-5 +3.0000 H+ + -llnl_gamma 4.0 + log_k -22.4864 + -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 +# Enthalpy of formation: -711.667 kcal/mol + -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)3---- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.5864 + -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 +# Enthalpy of formation: -699.601 kcal/mol + -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002 +# -Range: 0-300 + +1.0000 NpO2+ + 1.0000 HCO3- = NpO2CO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.7288 + -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- +# Enthalpy of formation: -382.113 kcal/mol + -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002 +# -Range: 0-300 + +1.0000 NpO2+ + 1.0000 Cl- = NpO2Cl + -llnl_gamma 3.0 + log_k -0.4 + -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl +# Enthalpy of formation: -269.986 kcal/mol + -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 Cl- = NpO2Cl+ + -llnl_gamma 4.0 + log_k -0.2 + -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ +# Enthalpy of formation: -242.814 kcal/mol + -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 F- = NpO2F + -llnl_gamma 3.0 + log_k +1.0000 + -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F +# Enthalpy of formation: -305.709 kcal/mol + -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 F- = NpO2F+ + -llnl_gamma 4.0 + log_k +4.6000 + -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ +# Enthalpy of formation: -285.598 kcal/mol + -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002 +# -Range: 25-150 + +2.0000 F- + 1.0000 NpO2++ = NpO2F2 + -llnl_gamma 3.0 + log_k +7.8000 + -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 +# Enthalpy of formation: -365.337 kcal/mol + -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4 + -llnl_gamma 3.0 + log_k +0.6000 + -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 +# Enthalpy of formation: -538.087 kcal/mol + -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4+ + -llnl_gamma 4.0 + log_k +2.3000 + -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ +# Enthalpy of formation: -512.249 kcal/mol + -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 HPO4-- = NpO2HPO4 + -llnl_gamma 3.0 + log_k +8.2000 + -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 +# Enthalpy of formation: -516.022 kcal/mol + -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 HPO4-- = NpO2HPO4- + -llnl_gamma 4.0 + log_k +3.5000 + -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- +# Enthalpy of formation: -530.642 kcal/mol + -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 H2O = NpO2OH +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.9 + -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH +# Enthalpy of formation: -291.635 kcal/mol + -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 H2O = NpO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.2 + -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ +# Enthalpy of formation: -263.608 kcal/mol + -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 NpO2++ = NpO2SO4 + -llnl_gamma 3.0 + log_k +3.3000 + -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 +# Enthalpy of formation: -418.308 kcal/mol + -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 NpO2+ = NpO2SO4- + -llnl_gamma 4.0 + log_k +0.4000 + -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- +# Enthalpy of formation: -446.571 kcal/mol + -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002 +# -Range: 25-150 + +1.0000 Np+++ + 1.0000 H2O = NpOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7 + -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 +# Enthalpy of formation: -182.322 kcal/mol + -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 H2O = NpOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -1 + -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 +# Enthalpy of formation: -189.013 kcal/mol + -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 Np++++ = NpSO4++ + -llnl_gamma 4.5 + log_k +5.5000 + -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 +# Enthalpy of formation: -345.331 kcal/mol + -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002 +# -Range: 25-150 + +1.0000 H2O = OH- +1.0000 H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- +# Enthalpy of formation: -54.977 kcal/mol + -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001 +# -Range: 0-300 + +2.0000 HPO4-- = P2O7---- +1.0000 H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 +# Enthalpy of formation: -2271.1 kJ/mol + -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HPO4-- = PH4+ +2.0000 O2 + -llnl_gamma 4.0 + log_k -212.7409 + -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 F- = PO3F-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.1993 + -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- = PO4--- +1.0000 H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 +# Enthalpy of formation: -305.3 kcal/mol + -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000 +# -Range: 0-300 + +2.0000 BrO3- + 1.0000 Pb++ = Pb(BrO3)2 + -llnl_gamma 3.0 + log_k +5.1939 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1133 + -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)2 +# Enthalpy of formation: -229.46 kcal/mol + -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -8.972 + -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)3- +# Enthalpy of formation: -348.76 kcal/mol + -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pb++ = Pb(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 ClO3- + 1.0000 Pb++ = Pb(ClO3)2 + -llnl_gamma 3.0 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Pb++ = Pb(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Pb++ = Pb(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Pb++ = Pb(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.2455 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Pb++ + 1.0000 H2O = Pb2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Pb++ = Pb3(OH)4++ +4.0000 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Pb++ + 4.0000 H2O = Pb4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +8.0000 H2O + 6.0000 Pb++ = Pb6(OH)8++++ +8.0000 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 Br- = PbBr+ + -llnl_gamma 4.0 + log_k +1.1831 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Pb++ = PbBr2 + -llnl_gamma 3.0 + log_k +1.5062 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Pb++ = PbBr3- + -llnl_gamma 4.0 + log_k +1.2336 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 BrO3- = PbBrO3+ + -llnl_gamma 4.0 + log_k +1.9373 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 CH3COOH = PbCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.3603 + -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbCH3COO+ +# Enthalpy of formation: -115.88 kcal/mol + -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004 +# -Range: 0-300 + +1.0000 Pb++ + 1.0000 HCO3- = PbCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 Cl- = PbCl+ + -llnl_gamma 4.0 + log_k +1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol + -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pb++ = PbCl2 + -llnl_gamma 3.0 + log_k +2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol + -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pb++ = PbCl3- + -llnl_gamma 4.0 + log_k +1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol + -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pb++ = PbCl4-- + -llnl_gamma 4.0 + log_k +1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol + -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 +# -Range: 0-300 + +1.0000 Pb++ + 1.0000 ClO3- = PbClO3+ + -llnl_gamma 4.0 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 F- = PbF+ + -llnl_gamma 4.0 + log_k +0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Pb++ = PbF2 + -llnl_gamma 3.0 + log_k +1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+ = PbH2PO4+ + -llnl_gamma 4.0 + log_k +1.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 HPO4-- = PbHPO4 + -llnl_gamma 3.0 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 I- = PbI+ + -llnl_gamma 4.0 + log_k +1.9597 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Pb++ = PbI2 + -llnl_gamma 3.0 + log_k +2.7615 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Pb++ = PbI3- + -llnl_gamma 4.0 + log_k +3.3355 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Pb++ = PbI4-- + -llnl_gamma 4.0 + log_k +4.0672 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 NO3- = PbNO3+ + -llnl_gamma 4.0 + log_k +1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 H2O = PbOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pb++ = PbP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Thiocyanate- + 1.0000 Pb++ = PbThiocyanate+ + -llnl_gamma 4.0 + log_k +0.9827 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pd++ + 1.0000 Cl- = PdCl+ + -llnl_gamma 4.0 + log_k +6.0993 + -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ +# Enthalpy of formation: -5.5 kcal/mol + -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pd++ = PdCl2 + -llnl_gamma 3.0 + log_k +10.7327 + -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 +# Enthalpy of formation: -53.6 kcal/mol + -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pd++ = PdCl3- + -llnl_gamma 4.0 + log_k +13.0937 + -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- +# Enthalpy of formation: -102 kcal/mol + -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pd++ = PdCl4-- + -llnl_gamma 4.0 + log_k +15.1615 + -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 +# Enthalpy of formation: -154 kcal/mol + -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002 +# -Range: 0-300 + +1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+ + -llnl_gamma 3.0 + log_k -2.19 + -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -24.7 kcal/mol + -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001 +# -Range: 0-300 + +1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -1.0905 + -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ +# Enthalpy of formation: -27 kcal/mol + -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pm+++ = Pm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.9576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pm+++ = Pm(HPO4)2- + -llnl_gamma 4.0 + log_k +9.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Pm+++ = Pm(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.7902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Pm+++ = Pm(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pm+++ = Pm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.6837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Pm+++ = Pm(SO4)2- + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HCO3- = PmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.6288 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 Cl- = PmCl++ + -llnl_gamma 4.5 + log_k +0.3400 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 F- = PmF++ + -llnl_gamma 4.5 + log_k +3.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+ = PmH2PO4++ + -llnl_gamma 4.5 + log_k +9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HCO3- = PmHCO3++ + -llnl_gamma 4.5 + log_k +2.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- = PmHPO4+ + -llnl_gamma 4.0 + log_k +5.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 NO3- = PmNO3++ + -llnl_gamma 4.5 + log_k +1.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 H2O = PmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- = PmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.3718 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Pm+++ = PmSO4+ + -llnl_gamma 4.0 + log_k +3.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.8525 + -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)2+ +# Enthalpy of formation: -406.71 kcal/mol + -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.2023 + -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)3 +# Enthalpy of formation: -526.75 kcal/mol + -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pr+++ = Pr(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.1076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pr+++ = Pr(HPO4)2- + -llnl_gamma 4.0 + log_k +8.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pr+++ = Pr(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.5637 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Pr+++ = Pr(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pr+++ + 1.0000 CH3COOH = PrCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0451 + -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 +# Enthalpy of formation: -287.88 kcal/mol + -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HCO3- = PrCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.7722 + -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ +# Enthalpy of formation: -311.6 kcal/mol + -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 Cl- = PrCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 +# Enthalpy of formation: -205.3 kcal/mol + -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pr+++ = PrCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ +# Enthalpy of formation: -243.8 kcal/mol + -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pr+++ = PrCl3 + -llnl_gamma 3.0 + log_k -0.3203 + -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 +# Enthalpy of formation: -285.2 kcal/mol + -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pr+++ = PrCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- +# Enthalpy of formation: -329.5 kcal/mol + -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 F- = PrF++ + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 +# Enthalpy of formation: -243.4 kcal/mol + -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Pr+++ = PrF2+ + -llnl_gamma 4.0 + log_k +7.3447 + -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ +# Enthalpy of formation: -325.6 kcal/mol + -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Pr+++ = PrF3 + -llnl_gamma 3.0 + log_k +9.6610 + -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 +# Enthalpy of formation: -410.8 kcal/mol + -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Pr+++ = PrF4- + -llnl_gamma 4.0 + log_k +11.5375 + -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- +# Enthalpy of formation: -500.7 kcal/mol + -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+ = PrH2PO4++ + -llnl_gamma 4.5 + log_k +9.5950 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 +# Enthalpy of formation: -481.5 kcal/mol + -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HCO3- = PrHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 +# Enthalpy of formation: -336.8 kcal/mol + -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- = PrHPO4+ + -llnl_gamma 4.0 + log_k +5.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pr+++ + 1.0000 NO3- = PrNO3++ + -llnl_gamma 4.5 + log_k +0.6546 + -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 +# Enthalpy of formation: -224.9 kcal/mol + -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 H2O = PrO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -17.29 + -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pr+++ = PrO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -37.5852 + -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- +# Enthalpy of formation: -233.4 kcal/mol + -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pr+++ = PrO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.5901 + -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H +# Enthalpy of formation: -250.1 kcal/mol + -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 H2O = PrOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.274 + -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 +# Enthalpy of formation: -217.7 kcal/mol + -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- = PrPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Pr+++ = PrSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ +# Enthalpy of formation: -381.5 kcal/mol + -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)2 + -llnl_gamma 3.0 + log_k +23.8483 + -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3094.13 kJ/mol + -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002 +# -Range: 0-200 + +3.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)3-- + -llnl_gamma 4.0 + log_k +33.4599 + -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 +# Enthalpy of formation: -4418.63 kJ/mol + -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002 +# -Range: 0-300 + +4.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)4---- + -llnl_gamma 4.0 + log_k +43.2467 + -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 +# Enthalpy of formation: -5781.7 kJ/mol + -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pu++++ = Pu(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -2.3235 + -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 +# Enthalpy of formation: -1033.22 kJ/mol + -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Pu++++ = Pu(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -5.281 + -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ +# Enthalpy of formation: -1296.83 kJ/mol + -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002 +# -Range: 0-300 + +4.0000 H2O + 1.0000 Pu++++ = Pu(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -9.5174 + -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1570.13 kJ/mol + -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Pu++++ = Pu(SO4)2 + -llnl_gamma 3.0 + log_k +10.2456 + -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 +# Enthalpy of formation: -2314.08 kJ/mol + -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Pu+++ = Pu(SO4)2- + -llnl_gamma 4.0 + log_k +6.3200 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pu++++ + 1.0000 F- = PuF+++ + -llnl_gamma 5.0 + log_k +8.4600 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Pu++++ = PuF2++ + -llnl_gamma 4.5 + log_k +15.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Pu++++ = PuF3+ + -llnl_gamma 4.0 + log_k +5.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Pu++++ = PuF4 + -llnl_gamma 3.0 + log_k +4.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+ = PuH2PO4++ + -llnl_gamma 4.5 + log_k +9.6817 + -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 +# Enthalpy of formation: -1855.04 kJ/mol + -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002 +# -Range: 0-300 + +1.0000 Pu++++ + 1.0000 HPO4-- = PuHPO4++ + -llnl_gamma 4.5 + log_k +13.0103 + -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 +# Enthalpy of formation: -1787.67 kJ/mol + -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 PuO2++ = PuO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.7428 + -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 +# Enthalpy of formation: -2149.11 kJ/mol + -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 Cl- = PuO2Cl+ + -llnl_gamma 4.0 + log_k -0.2084 + -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ +# Enthalpy of formation: -977.045 kJ/mol + -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 F- = PuO2F+ + -llnl_gamma 4.0 + log_k +5.6674 + -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ +# Enthalpy of formation: -1162.13 kJ/mol + -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 PuO2++ = PuO2F2 + -llnl_gamma 3.0 + log_k +10.9669 + -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 +# Enthalpy of formation: -1507.75 kJ/mol + -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001 +# -Range: 0-200 + +3.0000 F- + 1.0000 PuO2++ = PuO2F3- + -llnl_gamma 4.0 + log_k +15.9160 + -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- +# Enthalpy of formation: -1857.02 kJ/mol + -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 PuO2++ = PuO2F4-- + -llnl_gamma 4.0 + log_k +18.7628 + -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 +# Enthalpy of formation: -2202.95 kJ/mol + -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+ = PuO2H2PO4+ + -llnl_gamma 4.0 + log_k +11.2059 + -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ +# Enthalpy of formation: -2120.3 kJ/mol + -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001 +# -Range: 0-300 + +1.0000 PuO2+ + 1.0000 H2O = PuO2OH +1.0000 H+ + -llnl_gamma 3.0 + log_k -9.6674 + -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH +# Enthalpy of formation: -1130.85 kJ/mol + -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001 +# -Range: 0-200 + +1.0000 PuO2++ + 1.0000 H2O = PuO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.6379 + -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ +# Enthalpy of formation: -1062.13 kJ/mol + -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 PuO2++ = PuO2SO4 + -llnl_gamma 3.0 + log_k +3.2658 + -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 +# Enthalpy of formation: -1711.11 kJ/mol + -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001 +# -Range: 0-200 + +1.0000 Pu+++ + 1.0000 H2O = PuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.968 + -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 +# Enthalpy of formation: -823.876 kJ/mol + -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005 +# -Range: 0-300 + +1.0000 Pu++++ + 1.0000 H2O = PuOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.5048 + -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 +# Enthalpy of formation: -773.549 kJ/mol + -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Pu+++ = PuSO4+ + -llnl_gamma 4.0 + log_k +3.4935 + -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ +# Enthalpy of formation: -1486.55 kJ/mol + -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Pu++++ = PuSO4++ + -llnl_gamma 4.5 + log_k +5.7710 + -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 +# Enthalpy of formation: -1433.16 kJ/mol + -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ra++ = Ra(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.9018 + -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(CH3COO)2 +# Enthalpy of formation: -353.26 kcal/mol + -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005 +# -Range: 0-300 + +1.0000 Ra++ + 1.0000 CH3COOH = RaCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.709 + -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaCH3COO+ +# Enthalpy of formation: -239.38 kcal/mol + -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Rb+ = Rb(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.7636 + -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(CH3COO)2- +# Enthalpy of formation: -292.49 kcal/mol + -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 Br- = RbBr + -llnl_gamma 3.0 + log_k -1.2168 + -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr +# Enthalpy of formation: -85.73 kcal/mol + -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 CH3COOH = RbCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7279 + -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbCH3COO +# Enthalpy of formation: -174.95 kcal/mol + -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 Cl- = RbCl + -llnl_gamma 3.0 + log_k -0.9595 + -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl +# Enthalpy of formation: -96.8 kcal/mol + -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 F- = RbF + -llnl_gamma 3.0 + log_k +0.9602 + -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF +# Enthalpy of formation: -139.71 kcal/mol + -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 I- = RbI + -llnl_gamma 3.0 + log_k -0.8136 + -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI +# Enthalpy of formation: -71.92 kcal/mol + -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)2+ + -llnl_gamma 4.0 + log_k +3.7527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)3 + -llnl_gamma 3.0 + log_k +4.2976 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Ru+++ = Ru(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru(OH)2++ + 1.0000 Cl- = Ru(OH)2Cl+ + -llnl_gamma 4.0 + log_k +1.3858 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl2 + -llnl_gamma 3.0 + log_k +1.8081 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl3- + -llnl_gamma 4.0 + log_k +1.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl4-- + -llnl_gamma 4.0 + log_k +2.7052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru(OH)2++ = Ru(OH)2SO4 + -llnl_gamma 3.0 + log_k +1.7941 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 +# Enthalpy of formation: -0 kcal/mol + +#3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ +# Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 +# 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 log_k +0.1610 +#1 + 2 + 3 +2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ + -llnl_gamma 3.0 +# log_k +18.0322 + log_k -7.0538 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Ru+++ = Ru(SO4)2- + -llnl_gamma 4.0 + log_k +3.0627 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Ru(OH)2++ + 4.0000 H2O = Ru4(OH)12++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k +7.1960 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru++ + 1.0000 Cl- = RuCl+ + -llnl_gamma 4.0 + log_k -0.4887 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru+++ + 1.0000 Cl- = RuCl++ + -llnl_gamma 4.5 + log_k +2.1742 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Ru+++ = RuCl4- + -llnl_gamma 4.0 + log_k +4.1418 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- +# Enthalpy of formation: -0 kcal/mol + +5.0000 Cl- + 1.0000 Ru+++ = RuCl5-- + -llnl_gamma 4.0 + log_k +3.8457 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 +# Enthalpy of formation: -0 kcal/mol + +6.0000 Cl- + 1.0000 Ru+++ = RuCl6--- + -llnl_gamma 4.0 + log_k +3.4446 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru+++ + 1.0000 H2O = RuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2392 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru++ = RuSO4 + -llnl_gamma 3.0 + log_k +2.3547 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru+++ = RuSO4+ + -llnl_gamma 4.0 + log_k +1.9518 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HS- = S-- +1.0000 H+ + -llnl_gamma 5.0 + log_k -12.9351 + -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 +# Enthalpy of formation: 32.928 kJ/mol + -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001 +# -Range: 0-300 + +2.0000 H+ + 2.0000 SO3-- = S2O5-- + H2O + -llnl_gamma 4.0 + log_k 9.5934 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.12262E+03 0.62883E-01 -0.18005E+04 -0.50798E+02 -0.28132E+02 +# -Range: 0-300 + +2.0000 H+ + 1.0000 SO3-- = SO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k +9.0656 + -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 +# Enthalpy of formation: -77.194 kcal/mol + -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H+ = Sb(OH)2+ +1.0000 H2O + -llnl_gamma 4.0 + log_k +1.4900 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ +# Enthalpy of formation: -0 kcal/mol + + -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F- = Sb(OH)2F +1.0000 H2O + -llnl_gamma 3.0 + log_k +7.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F +# Enthalpy of formation: -0 kcal/mol + + -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H2O = Sb(OH)4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004 +# -Range: 0-300 + +4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+ = Sb2S4-- +6.0000 H2O + -llnl_gamma 4.0 + log_k +39.1100 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002 +# -Range: 0-300 + +4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3 = SbCl4- +3.0000 H2O + -llnl_gamma 4.0 + log_k +3.0720 + -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)2+ +# Enthalpy of formation: -389.32 kcal/mol + -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)3 +# Enthalpy of formation: -511.84 kcal/mol + -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005 +# -Range: 0-300 + +1.0000 Sc+++ + 1.0000 CH3COOH = ScCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScCH3COO+2 +# Enthalpy of formation: -268.1 kcal/mol + -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005 +# -Range: 0-300 + +6.0000 F- + 4.0000 H+ + 1.0000 SiO2 = SiF6-- +2.0000 H2O + -llnl_gamma 4.0 + log_k +26.2749 + -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 +# Enthalpy of formation: -571 kcal/mol + -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)2+ +# Enthalpy of formation: -403.5 kcal/mol + -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)3 +# Enthalpy of formation: -523.91 kcal/mol + -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Sm+++ = Sm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sm+++ = Sm(HPO4)2- + -llnl_gamma 4.0 + log_k +9.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with SmO2- +#4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -36.8803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sm+++ = Sm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Sm+++ = Sm(SO4)2- + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 CH3COOH = SmCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmCH3COO+2 +# Enthalpy of formation: -284.55 kcal/mol + -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HCO3- = SmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ +# Enthalpy of formation: -308.8 kcal/mol + -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 Cl- = SmCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 +# Enthalpy of formation: -201.7 kcal/mol + -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Sm+++ = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ +# Enthalpy of formation: -240.3 kcal/mol + -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Sm+++ = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 +# Enthalpy of formation: -281.7 kcal/mol + -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Sm+++ = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- +# Enthalpy of formation: -326.2 kcal/mol + -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 F- = SmF++ + -llnl_gamma 4.5 + log_k +4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 +# Enthalpy of formation: -239.9 kcal/mol + -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Sm+++ = SmF2+ + -llnl_gamma 4.0 + log_k +7.6379 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ +# Enthalpy of formation: -322.2 kcal/mol + -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Sm+++ = SmF3 + -llnl_gamma 3.0 + log_k +10.0275 + -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 +# Enthalpy of formation: -407.7 kcal/mol + -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Sm+++ = SmF4- + -llnl_gamma 4.0 + log_k +11.9773 + -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- +# Enthalpy of formation: -497.7 kcal/mol + -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+ = SmH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 +# Enthalpy of formation: -477.8 kcal/mol + -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HCO3- = SmHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 +# Enthalpy of formation: -327.9 kcal/mol + -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- = SmHPO4+ + -llnl_gamma 4.0 + log_k +5.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 NO3- = SmNO3++ + -llnl_gamma 4.5 + log_k +0.8012 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 +# Enthalpy of formation: -221.6 kcal/mol + -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 H2O = SmO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ +# Enthalpy of formation: -206.5 kcal/mol + -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sm+++ = SmO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- +# Enthalpy of formation: -233.5 kcal/mol + -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sm+++ = SmO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H +# Enthalpy of formation: -247.7 kcal/mol + -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 H2O = SmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 +# Enthalpy of formation: -214.6 kcal/mol + -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- = SmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 SO4-- = SmSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ +# Enthalpy of formation: -377.8 kcal/mol + -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sn++ = Sn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.9102 + -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -128.683 kcal/mol + -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 Sn++++ = Sn(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -0.1902 + -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 +# Enthalpy of formation: -129.888 kcal/mol + -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Sn++++ = Sn(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +0.5148 + -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ +# Enthalpy of formation: -199.537 kcal/mol + -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Sn++ = Sn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -17.4052 + -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- +# Enthalpy of formation: -184.417 kcal/mol + -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002 +# -Range: 0-300 + +4.0000 H2O + 1.0000 Sn++++ = Sn(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k +0.8497 + -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 +# Enthalpy of formation: -268.682 kcal/mol + -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Sn++++ = Sn(SO4)2 + -llnl_gamma 3.0 + log_k -0.8072 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sn++ + 1.0000 Cl- = SnCl+ + -llnl_gamma 4.0 + log_k +1.0500 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Sn++ = SnCl2 + -llnl_gamma 3.0 + log_k +1.7100 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Sn++ = SnCl3- + -llnl_gamma 4.0 + log_k +1.6900 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002 +# -Range: 0-300 + +1.0000 Sn++ + 1.0000 F- = SnF+ + -llnl_gamma 4.0 + log_k +4.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002 +# -Range: 0-300 + +2.0000 F- + 1.0000 Sn++ = SnF2 + -llnl_gamma 3.0 + log_k +6.6800 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Sn++ = SnF3- + -llnl_gamma 4.0 + log_k +9.4600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002 +# -Range: 0-300 + +1.0000 Sn++ + 1.0000 H2O = SnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.9851 + -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ +# Enthalpy of formation: -65.349 kcal/mol + -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001 +# -Range: 0-300 + +1.0000 Sn++++ + 1.0000 H2O = SnOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +0.6049 + -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 +# Enthalpy of formation: -62.284 kcal/mol + -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005 +# -Range: 0-300 + +1.0000 Sn++++ + 1.0000 SO4-- = SnSO4++ + -llnl_gamma 4.5 + log_k -3.1094 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Sr++ = Sr(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.8212 + -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(CH3COO)2 +# Enthalpy of formation: -363.74 kcal/mol + -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 CH3COOH = SrCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.6724 + -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrCH3COO+ +# Enthalpy of formation: -247.22 kcal/mol + -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 HCO3- = SrCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol + -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 Cl- = SrCl+ + -llnl_gamma 4.0 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol + -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 F- = SrF+ + -llnl_gamma 4.0 + log_k +0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol + -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+ = SrH2PO4+ + -llnl_gamma 4.0 + log_k +0.7300 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 HPO4-- = SrHPO4 + -llnl_gamma 3.0 + log_k +2.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 NO3- = SrNO3+ + -llnl_gamma 4.0 + log_k +0.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 H2O = SrOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sr++ = SrP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 SO4-- = SrSO4 + -llnl_gamma 3.0 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)2+ +# Enthalpy of formation: -405.78 kcal/mol + -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)3 +# Enthalpy of formation: -526.47 kcal/mol + -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Tb+++ = Tb(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tb+++ = Tb(HPO4)2- + -llnl_gamma 4.0 + log_k +9.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tb+++ = Tb(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.6437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Tb+++ = Tb(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 CH3COOH = TbCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbCH3COO+2 +# Enthalpy of formation: -286.4 kcal/mol + -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HCO3- = TbCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ +# Enthalpy of formation: -310.4 kcal/mol + -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 Cl- = TbCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 +# Enthalpy of formation: -203.5 kcal/mol + -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Tb+++ = TbCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ +# Enthalpy of formation: -242.4 kcal/mol + -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Tb+++ = TbCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 +# Enthalpy of formation: -284.3 kcal/mol + -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Tb+++ = TbCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- +# Enthalpy of formation: -329.4 kcal/mol + -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 F- = TbF++ + -llnl_gamma 4.5 + log_k +4.6619 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 +# Enthalpy of formation: -241.6 kcal/mol + -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Tb+++ = TbF2+ + -llnl_gamma 4.0 + log_k +8.1510 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ +# Enthalpy of formation: -324.3 kcal/mol + -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Tb+++ = TbF3 + -llnl_gamma 3.0 + log_k +10.6872 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 +# Enthalpy of formation: -410.2 kcal/mol + -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Tb+++ = TbF4- + -llnl_gamma 4.0 + log_k +12.7836 + -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- +# Enthalpy of formation: -500.9 kcal/mol + -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+ = TbH2PO4++ + -llnl_gamma 4.5 + log_k +9.3751 + -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 +# Enthalpy of formation: -479.9 kcal/mol + -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HCO3- = TbHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 +# Enthalpy of formation: -335.3 kcal/mol + -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- = TbHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 NO3- = TbNO3++ + -llnl_gamma 4.5 + log_k +0.5080 + -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 +# Enthalpy of formation: -223.8 kcal/mol + -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 H2O = TbO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.1904 + -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tb+++ = TbO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.2134 + -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- +# Enthalpy of formation: -236.9 kcal/mol + -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tb+++ = TbO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.0508 + -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H +# Enthalpy of formation: -251 kcal/mol + -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 H2O = TbOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 +# Enthalpy of formation: -216.7 kcal/mol + -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- = TbPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 SO4-- = TbSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ +# Enthalpy of formation: -379.6 kcal/mol + -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 TcO++ = TcO(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -3.3221 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 TcO++ + 1.0000 H2O = TcOOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -1.1355 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++ = Th(H2PO4)2++ + -llnl_gamma 4.5 + log_k +23.2070 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)2 + -llnl_gamma 3.0 + log_k +22.6939 + -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 +# Enthalpy of formation: -804.691 kcal/mol + -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002 +# -Range: 0-200 + +3.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)3-- + -llnl_gamma 4.0 + log_k +31.1894 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Th++++ = Th(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -7.1068 + -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 +# Enthalpy of formation: -306.412 kcal/mol + -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Th++++ = Th(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.8623 + -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ +# Enthalpy of formation: -368.165 kcal/mol +4.0000 H2O + 1.0000 Th++++ = Th(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -16.0315 + -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -432.209 kcal/mol + -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Th++++ = Th(SO4)2 + -llnl_gamma 3.0 + log_k +9.6170 + -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -610.895 kcal/mol + -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002 +# -Range: 0-200 + +3.0000 SO4-- + 1.0000 Th++++ = Th(SO4)3-- + -llnl_gamma 4.0 + log_k +10.4014 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 SO4-- + 1.0000 Th++++ = Th(SO4)4---- + -llnl_gamma 4.0 + log_k +8.4003 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Th++++ + 2.0000 H2O = Th2(OH)2+6 +2.0000 H+ + -llnl_gamma 6.0 + log_k -6.4618 + -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 +# Enthalpy of formation: -489.005 kcal/mol + -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002 +# -Range: 0-300 + +8.0000 H2O + 4.0000 Th++++ = Th4(OH)8+8 +8.0000 H+ + -llnl_gamma 6.0 + log_k -21.7568 + -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 +# Enthalpy of formation: -1223.12 kcal/mol + -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002 +# -Range: 0-300 + +15.0000 H2O + 6.0000 Th++++ = Th6(OH)15+9 +15.0000 H+ + -llnl_gamma 6.0 + log_k -37.7027 + -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 +# Enthalpy of formation: -2018.03 kcal/mol + -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002 +# -Range: 0-300 + +1.0000 Th++++ + 1.0000 Cl- = ThCl+++ + -llnl_gamma 5.0 + log_k +0.9536 + -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 +# Enthalpy of formation: -223.718 kcal/mol + -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Th++++ = ThCl2++ + -llnl_gamma 4.5 + log_k +0.6758 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Th++++ = ThCl3+ + -llnl_gamma 4.0 + log_k +1.4975 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Th++++ = ThCl4 + -llnl_gamma 3.0 + log_k +1.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Th++++ + 1.0000 F- = ThF+++ + -llnl_gamma 5.0 + log_k +7.8725 + -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 +# Enthalpy of formation: -265.115 kcal/mol + -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Th++++ = ThF2++ + -llnl_gamma 4.5 + log_k +14.0884 + -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 +# Enthalpy of formation: -345.959 kcal/mol + -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Th++++ = ThF3+ + -llnl_gamma 4.0 + log_k +18.7357 + -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ +# Enthalpy of formation: -427.048 kcal/mol + -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Th++++ = ThF4 + -llnl_gamma 3.0 + log_k +22.1515 + -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -507.948 kcal/mol + -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002 +# -Range: 0-200 + +1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+ = ThH2PO4+++ + -llnl_gamma 5.0 + log_k +11.7061 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4-- = ThH3PO4++++ + -llnl_gamma 5.5 + log_k +11.1197 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Th++++ + 1.0000 HPO4-- = ThHPO4++ + -llnl_gamma 4.5 + log_k +10.6799 + -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 +# Enthalpy of formation: -492.59 kcal/mol +1.0000 Th++++ + 1.0000 H2O = ThOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -3.8871 + -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 +# Enthalpy of formation: -1029.83 kJ/mol + -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004 +# -Range: 0-300 + +1.0000 Th++++ + 1.0000 SO4-- = ThSO4++ + -llnl_gamma 4.5 + log_k +5.3143 + -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 +# Enthalpy of formation: -397.292 kcal/mol + -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Tl+ = Tl(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.0129 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(CH3COO)2- +# Enthalpy of formation: -230.62 kcal/mol + -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001 +# -Range: 0-300 + +1.0000 Tl+ + 1.0000 CH3COOH = TlCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8672 + -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlCH3COO +# Enthalpy of formation: -113.35 kcal/mol + -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)2+ +# Enthalpy of formation: -408.49 kcal/mol + -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)3 +# Enthalpy of formation: -529.9 kcal/mol + -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Tm+++ = Tm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tm+++ = Tm(HPO4)2- + -llnl_gamma 4.0 + log_k +10.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tm+++ = Tm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Tm+++ = Tm(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 CH3COOH = TmCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmCH3COO+2 +# Enthalpy of formation: -288.5 kcal/mol + -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HCO3- = TmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.1125 + -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ +# Enthalpy of formation: -312.7 kcal/mol + -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 Cl- = TmCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 +# Enthalpy of formation: -205.3 kcal/mol + -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Tm+++ = TmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ +# Enthalpy of formation: -244.6 kcal/mol + -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Tm+++ = TmCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 +# Enthalpy of formation: -287 kcal/mol + -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Tm+++ = TmCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- +# Enthalpy of formation: -333.1 kcal/mol + -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 F- = TmF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 +# Enthalpy of formation: -243 kcal/mol + -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Tm+++ = TmF2+ + -llnl_gamma 4.0 + log_k +8.3709 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ +# Enthalpy of formation: -325.8 kcal/mol + -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Tm+++ = TmF3 + -llnl_gamma 3.0 + log_k +10.9804 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 +# Enthalpy of formation: -412 kcal/mol + -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Tm+++ = TmF4- + -llnl_gamma 4.0 + log_k +13.1501 + -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- +# Enthalpy of formation: -503.6 kcal/mol + -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+ = TmH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol + -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HCO3- = TmHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol + -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- = TmHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 NO3- = TmNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 H2O = TmO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.8972 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ +# Enthalpy of formation: -211.6 kcal/mol + -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tm+++ = TmO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6741 + -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- +# Enthalpy of formation: -241.4 kcal/mol + -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tm+++ = TmO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.1712 + -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H +# Enthalpy of formation: -254.5 kcal/mol + -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 H2O = TmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6876 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- = TmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.4782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 SO4-- = TmSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ +# Enthalpy of formation: -381.12 kcal/mol + -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002 +# -Range: 0-300 + +4.0000 HCO3- + 1.0000 U++++ = U(CO3)4---- +4.0000 H+ + -llnl_gamma 4.0 + log_k -6.2534 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 U++++ = U(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.7169 + -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 +# Enthalpy of formation: -3987.35 kJ/mol + -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 U++++ = U(NO3)2++ + -llnl_gamma 4.5 + log_k +2.2610 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 U++++ = U(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -4.57 + -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 +# Enthalpy of formation: -1655.8 kJ/mol + -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002 +# -Range: 0-200 + +2.0000 Thiocyanate- + 1.0000 U++++ = U(Thiocyanate)2++ + -llnl_gamma 4.5 + log_k +4.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 +# Enthalpy of formation: -456.4 kJ/mol + -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001 +# -Range: 0-300 + +2.0000 SO4-- + 1.0000 U++++ = U(SO4)2 + -llnl_gamma 3.0 + log_k +10.3507 + -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2377.18 kJ/mol + -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002 +# -Range: 0-200 + +1.0000 U++++ + 1.0000 Br- = UBr+++ + -llnl_gamma 5.0 + log_k +1.4240 + -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 Cl- = UCl+++ + -llnl_gamma 5.0 + log_k +1.7073 + -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 +# Enthalpy of formation: -777.279 kJ/mol + -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 F- = UF+++ + -llnl_gamma 5.0 + log_k +9.2403 + -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 +# Enthalpy of formation: -932.15 kJ/mol + -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 U++++ = UF2++ + -llnl_gamma 4.5 + log_k +16.1505 + -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 +# Enthalpy of formation: -1265.4 kJ/mol + -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 U++++ = UF3+ + -llnl_gamma 4.0 + log_k +21.4806 + -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ +# Enthalpy of formation: -1596.75 kJ/mol + -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 U++++ = UF4 + -llnl_gamma 3.0 + log_k +25.4408 + -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1936.81 kJ/mol + -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002 +# -Range: 0-200 + +5.0000 F- + 1.0000 U++++ = UF5- + -llnl_gamma 4.0 + log_k +26.8110 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- +# Enthalpy of formation: -0 kcal/mol + +6.0000 F- + 1.0000 U++++ = UF6-- + -llnl_gamma 4.0 + log_k +28.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 I- = UI+++ + -llnl_gamma 5.0 + log_k +1.2151 + -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 NO3- = UNO3+++ + -llnl_gamma 5.0 + log_k +1.4506 + -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.7467 + -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 +# Enthalpy of formation: -2350.96 kJ/mol + -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 UO2+ = UO2(CO3)3-5 +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.6241 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)3---- +3.0000 H+ + -llnl_gamma 4.0 + log_k -9.4302 + -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 +# Enthalpy of formation: -3083.89 kJ/mol + -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002 +# -Range: 0-300 + +3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++ = UO2(H2PO4)(H3PO4)+ + -llnl_gamma 4.0 + log_k +22.7537 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++ = UO2(H2PO4)2 + -llnl_gamma 3.0 + log_k +21.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 IO3- + 1.0000 UO2++ = UO2(IO3)2 + -llnl_gamma 3.0 + log_k +2.9969 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 N3- + 1.0000 UO2++ = UO2(N3)2 + -llnl_gamma 3.0 + log_k +4.3301 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 N3- + 1.0000 UO2++ = UO2(N3)3- + -llnl_gamma 4.0 + log_k +5.7401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 N3- + 1.0000 UO2++ = UO2(N3)4-- + -llnl_gamma 4.0 + log_k +4.9200 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 UO2++ = UO2(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -10.3146 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 UO2++ = UO2(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -19.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 UO2++ = UO2(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.0291 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.2401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 +# Enthalpy of formation: -857.3 kJ/mol + -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001 +# -Range: 0-200 + +3.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)3- + -llnl_gamma 4.0 + log_k +2.1001 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- +# Enthalpy of formation: -783.8 kJ/mol + -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000 +# -Range: 0-300 + +2.0000 SO3-- + 1.0000 UO2++ = UO2(SO3)2-- + -llnl_gamma 4.0 + log_k +7.9101 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 UO2++ = UO2(SO4)2-- + -llnl_gamma 4.0 + log_k +3.9806 + -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 +# Enthalpy of formation: -2802.58 kJ/mol + -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 Br- = UO2Br+ + -llnl_gamma 4.0 + log_k +0.1840 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 BrO3- = UO2BrO3+ + -llnl_gamma 4.0 + log_k +0.5510 + -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ +# Enthalpy of formation: -1085.6 kJ/mol + -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HCO3- = UO2CO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.6634 + -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.23 kJ/mol + -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001 +# -Range: 0-200 + +1.0000 UO2++ + 1.0000 Cl- = UO2Cl+ + -llnl_gamma 4.0 + log_k +0.1572 + -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ +# Enthalpy of formation: -1178.08 kJ/mol + -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 UO2++ = UO2Cl2 + -llnl_gamma 3.0 + log_k -1.1253 + -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1338.16 kJ/mol + -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001 +# -Range: 0-200 + +1.0000 UO2++ + 1.0000 ClO3- = UO2ClO3+ + -llnl_gamma 4.0 + log_k +0.4919 + -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ +# Enthalpy of formation: -1126.9 kJ/mol + -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 F- = UO2F+ + -llnl_gamma 4.0 + log_k +5.0502 + -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ +# Enthalpy of formation: -1352.65 kJ/mol + -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 UO2++ = UO2F2 + -llnl_gamma 3.0 + log_k +8.5403 + -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1687.6 kJ/mol + -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001 +# -Range: 0-200 + +3.0000 F- + 1.0000 UO2++ = UO2F3- + -llnl_gamma 4.0 + log_k +10.7806 + -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- +# Enthalpy of formation: -2022.7 kJ/mol + -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 UO2++ = UO2F4-- + -llnl_gamma 4.0 + log_k +11.5407 + -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 +# Enthalpy of formation: -2360.11 kJ/mol + -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+ = UO2H2PO4+ + -llnl_gamma 4.0 + log_k +11.6719 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4-- = UO2H3PO4++ + -llnl_gamma 4.5 + log_k +11.3119 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 HPO4-- = UO2HPO4 + -llnl_gamma 3.0 + log_k +8.4398 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 IO3- = UO2IO3+ + -llnl_gamma 4.0 + log_k +1.7036 + -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ +# Enthalpy of formation: -1228.9 kJ/mol + -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 N3- = UO2N3+ + -llnl_gamma 4.0 + log_k +2.5799 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 NO3- = UO2NO3+ + -llnl_gamma 4.0 + log_k +0.2805 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 H2O = UO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ +# Enthalpy of formation: -1261.66 kJ/mol + -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HPO4-- = UO2PO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k +2.0798 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- +# Enthalpy of formation: -0 kcal/mol + +#2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 +#S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 +S2O3-- + UO2++ = UO2S2O3 + -llnl_gamma 3.0 +# log_k -38.0666 + log_k 2.224 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 Thiocyanate- = UO2Thiocyanate+ + -llnl_gamma 4.0 + log_k +1.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ +# Enthalpy of formation: -939.38 kJ/mol + -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 SO3-- = UO2SO3 + -llnl_gamma 3.0 + log_k +6.7532 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 SO4-- = UO2SO4 + -llnl_gamma 3.0 + log_k +3.0703 + -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1908.84 kJ/mol + -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001 +# -Range: 0-200 + +1.0000 U++++ + 1.0000 H2O = UOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.5472 + -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 +# Enthalpy of formation: -830.12 kJ/mol + -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 Thiocyanate- = UThiocyanate+++ + -llnl_gamma 5.0 + log_k +2.9700 + -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 +# Enthalpy of formation: -541.8 kJ/mol + -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 SO4-- = USO4++ + -llnl_gamma 4.5 + log_k +6.5003 + -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 +# Enthalpy of formation: -1492.54 kJ/mol + -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 V+++ = V(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.9193 + -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 V+++ + 2.0000 H2O = V2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -3.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = VO(OH)3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 VO2+ = VO2(HPO4)2--- + -llnl_gamma 4.0 + log_k +8.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = VO2(OH)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 F- = VO2F + -llnl_gamma 3.0 + log_k +3.3500 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 VO2+ = VO2F2- + -llnl_gamma 4.0 + log_k +5.8100 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+ = VO2H2PO4 + -llnl_gamma 3.0 + log_k +1.6800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 HPO4-- = VO2HPO4- + -llnl_gamma 4.0 + log_k +5.8300 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 SO4-- = VO2SO4- + -llnl_gamma 4.0 + log_k +1.5800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO4--- + 1.0000 H+ = VO3OH-- + -llnl_gamma 4.0 + log_k +14.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 F- = VOF+ + -llnl_gamma 4.0 + log_k +4.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 VO++ = VOF2 + -llnl_gamma 3.0 + log_k +6.7800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 V+++ + 1.0000 H2O = VOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 H2O = VOOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 SO4-- = VOSO4 + -llnl_gamma 3.0 + log_k +2.4800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 V+++ + 1.0000 SO4-- = VSO4+ + -llnl_gamma 4.0 + log_k +3.3300 + -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)2+ +# Enthalpy of formation: -411.42 kcal/mol + -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)3 +# Enthalpy of formation: -533.17 kcal/mol + -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Y+++ = Y(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Y+++ = Y(HPO4)2- + -llnl_gamma 4.0 + log_k +9.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Y+++ = Y(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.3902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Y+++ = Y(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Y+++ = Y(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -36.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Y+++ = Y(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Y+++ = Y(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Y+++ + 2.0000 H2O = Y2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -14.1902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 CH3COOH = YCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YCH3COO+2 +# Enthalpy of formation: -291.13 kcal/mol + -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005 +# -Range: 0-300 + +1.0000 Y+++ + 1.0000 HCO3- = YCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.2788 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 Cl- = YCl++ + -llnl_gamma 4.5 + log_k +0.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 F- = YF++ + -llnl_gamma 4.5 + log_k +4.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Y+++ = YF2+ + -llnl_gamma 4.0 + log_k +7.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Y+++ = YF3 + -llnl_gamma 3.0 + log_k +11.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+ = YH2PO4++ + -llnl_gamma 4.5 + log_k +9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HCO3- = YHCO3++ + -llnl_gamma 4.5 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- = YHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 NO3- = YNO3++ + -llnl_gamma 4.5 + log_k +0.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 H2O = YOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- = YPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 SO4-- = YSO4+ + -llnl_gamma 4.0 + log_k +3.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.131 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)2+ +# Enthalpy of formation: -399.75 kcal/mol + -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.5688 + -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)3 +# Enthalpy of formation: -520.89 kcal/mol + -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Yb+++ = Yb(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Yb+++ = Yb(HPO4)2- + -llnl_gamma 4.0 + log_k +10.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with YbO2- +#4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -32.6803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Yb+++ = Yb(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Yb+++ = Yb(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 CH3COOH = YbCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.199 + -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbCH3COO+2 +# Enthalpy of formation: -280.04 kcal/mol + -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HCO3- = YbCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.0392 + -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ +# Enthalpy of formation: -305.4 kcal/mol + -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 Cl- = YbCl++ + -llnl_gamma 4.5 + log_k +0.1620 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 +# Enthalpy of formation: -196.9 kcal/mol + -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Yb+++ = YbCl2+ + -llnl_gamma 4.0 + log_k -0.2624 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ +# Enthalpy of formation: -236 kcal/mol + -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Yb+++ = YbCl3 + -llnl_gamma 3.0 + log_k -0.7601 + -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 +# Enthalpy of formation: -278.1 kcal/mol + -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Yb+++ = YbCl4- + -llnl_gamma 4.0 + log_k -1.1845 + -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- +# Enthalpy of formation: -323.8 kcal/mol + -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 F- = YbF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 +# Enthalpy of formation: -234.9 kcal/mol + -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Yb+++ = YbF2+ + -llnl_gamma 4.0 + log_k +8.3709 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ +# Enthalpy of formation: -317.7 kcal/mol + -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Yb+++ = YbF3 + -llnl_gamma 3.0 + log_k +11.0537 + -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 +# Enthalpy of formation: -403.9 kcal/mol + -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Yb+++ = YbF4- + -llnl_gamma 4.0 + log_k +13.2234 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- +# Enthalpy of formation: -495.3 kcal/mol + -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+ = YbH2PO4++ + -llnl_gamma 4.5 + log_k +9.5217 + -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 +# Enthalpy of formation: -473.9 kcal/mol + -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HCO3- = YbHCO3++ + -llnl_gamma 4.5 + log_k +1.8398 + -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 +# Enthalpy of formation: -323.9 kcal/mol + -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- = YbHPO4+ + -llnl_gamma 4.0 + log_k +6.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 NO3- = YbNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 +# Enthalpy of formation: -217.6 kcal/mol + -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 H2O = YbO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.7506 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ +# Enthalpy of formation: -203.4 kcal/mol + -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Yb+++ = YbO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6741 + -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- +# Enthalpy of formation: -232.9 kcal/mol + -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Yb+++ = YbO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -23.878 + -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H +# Enthalpy of formation: -246.5 kcal/mol + -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 H2O = YbOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 +# Enthalpy of formation: -210.7 kcal/mol + -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- = YbPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.5782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 SO4-- = YbSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ +# Enthalpy of formation: -37.2 kcal/mol + -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)2 +# Enthalpy of formation: -271.5 kcal/mol + -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)3- +# Enthalpy of formation: -378.9 kcal/mol + -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006 +# -Range: 0-300 + +4.0000 Cyanide- + 1.0000 Zn++ = Zn(Cyanide)4-- + -llnl_gamma 4.0 + log_k +16.7040 + -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 +# Enthalpy of formation: 341.806 kJ/mol + -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001 +# -Range: 0-300 + +2.0000 N3- + 1.0000 Zn++ = Zn(N3)2 + -llnl_gamma 3.0 + log_k +1.1954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 NH3 = Zn(NH3)++ + -llnl_gamma 4.5 + log_k +2.0527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Zn++ = Zn(NH3)2++ + -llnl_gamma 4.5 + log_k +4.2590 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 NH3 + 1.0000 Zn++ = Zn(NH3)3++ + -llnl_gamma 4.5 + log_k +6.4653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 NH3 + 1.0000 Zn++ = Zn(NH3)4++ + -llnl_gamma 4.5 + log_k +8.3738 + -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 +# Enthalpy of formation: -533.636 kJ/mol + -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Zn++ = Zn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -17.3282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Zn++ = Zn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -28.8369 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Zn++ = Zn(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -41.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl- = Zn(OH)Cl +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.5417 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +0.8800 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)4-- + -llnl_gamma 4.0 + log_k +1.2479 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 Br- = ZnBr+ + -llnl_gamma 4.0 + log_k -0.6365 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Zn++ = ZnBr2 + -llnl_gamma 3.0 + log_k -1.0492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Zn++ = ZnBr3- + -llnl_gamma 4.0 + log_k -1.8474 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 CH3COOH = ZnCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnCH3COO+ +# Enthalpy of formation: -155.12 kcal/mol + -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005 +# -Range: 0-300 + +1.0000 Zn++ + 1.0000 HCO3- = ZnCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -6.4288 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k +0.1986 + -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ +# Enthalpy of formation: -66.24 kcal/mol + -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Zn++ = ZnCl2 + -llnl_gamma 3.0 + log_k +0.2507 + -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -109.08 kcal/mol + -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Zn++ = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- +# Enthalpy of formation: -151.06 kcal/mol + -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Zn++ = ZnCl4-- + -llnl_gamma 4.0 + log_k +0.8605 + -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 +# Enthalpy of formation: -195.2 kcal/mol + -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000 +# -Range: 0-300 + +1.0000 Zn++ + 1.0000 ClO4- = ZnClO4+ + -llnl_gamma 4.0 + log_k +1.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 F- = ZnF+ + -llnl_gamma 4.0 + log_k +1.1500 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+ = ZnH2PO4+ + -llnl_gamma 4.0 + log_k +0.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 HCO3- = ZnHCO3+ + -llnl_gamma 4.0 + log_k +1.4200 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ +# Enthalpy of formation: -0 kcal/mol + -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002 +# -Range: 25-300 + +1.0000 Zn++ + 1.0000 HPO4-- = ZnHPO4 + -llnl_gamma 3.0 + log_k +3.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 I- = ZnI+ + -llnl_gamma 4.0 + log_k -3.0134 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Zn++ = ZnI2 + -llnl_gamma 3.0 + log_k -1.8437 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Zn++ = ZnI3- + -llnl_gamma 4.0 + log_k -2.0054 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Zn++ = ZnI4-- + -llnl_gamma 4.0 + log_k -2.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 N3- = ZnN3+ + -llnl_gamma 4.0 + log_k +0.4420 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 H2O = ZnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -8.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ +# Enthalpy of formation: -0 kcal/mol + -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001 +# -Range: 25-300 + +1.0000 Zn++ + 1.0000 HPO4-- = ZnPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -4.3018 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 SO4-- = ZnSO4 + -llnl_gamma 3.0 + log_k +2.3062 + -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -1047.71 kJ/mol + -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001 +# -Range: 0-200 + +1.0000 Zn++ + 1.0000 SeO4-- = ZnSeO4 + -llnl_gamma 3.0 + log_k +2.1900 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Zr++++ = Zr(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -0.6693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Zr++++ = Zr(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -1.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 1.0000 Zr++++ = Zr(OH)5- +5.0000 H+ + -llnl_gamma 4.0 + log_k -15.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)2 + -llnl_gamma 3.0 + log_k +6.2965 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)3-- + -llnl_gamma 4.0 + log_k +7.3007 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Zr++++ = Zr3(OH)4+8 +4.0000 H+ + -llnl_gamma 6.0 + log_k -0.5803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 +# Enthalpy of formation: -0 kcal/mol + +8.0000 H2O + 4.0000 Zr++++ = Zr4(OH)8+8 +8.0000 H+ + -llnl_gamma 6.0 + log_k -5.9606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 F- = ZrF+++ + -llnl_gamma 5.0 + log_k +8.5835 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Zr++++ = ZrF2++ + -llnl_gamma 4.5 + log_k +15.7377 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Zr++++ = ZrF3+ + -llnl_gamma 4.0 + log_k +21.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Zr++++ = ZrF4 + -llnl_gamma 3.0 + log_k +25.9411 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 F- + 1.0000 Zr++++ = ZrF5- + -llnl_gamma 4.0 + log_k +30.3098 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- +# Enthalpy of formation: -0 kcal/mol + +6.0000 F- + 1.0000 Zr++++ = ZrF6-- + -llnl_gamma 4.0 + log_k +34.0188 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 H2O = ZrOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +0.0457 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 SO4-- = ZrSO4++ + -llnl_gamma 4.5 + log_k +3.6064 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 O_phthalate-2 = H2O_phthalate + -llnl_gamma 3.0 + log_k +8.3580 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate +# Enthalpy of formation: -0 kcal/mol + + +###################### + +#Start of organic species added Feb. 4, 2011 + +####################### + +# 1-Butanamine, C4H9NH2 + + 2.0000 C2H5NH2 = C4H9NH2 + 1.0000 NH3 + -llnl_gamma 3.0 + log_k +7.0171 + -delta_h +36.110 kcal/mol + -analytic 2.6628e+000 1.4357e-003 1.7062e+003 -7.5117e-001 5.7612e+003 +# -Range: 0-300 + +# 1-Butanol, C4H9OH + + 2.0000 C2H5OH = C4H9OH + 1.0000 H2O + -llnl_gamma 3.0 + log_k +6.5001 + -delta_h +80.320 kcal/mol + -analytic -2.4958e+000 -1.9919e-003 2.3794e+003 6.5075e-001 3.7130e+001 +# -Range: 0-300 + +# 1-Butene, C4H8 + + 2.0000 C2H4 = C4H8 + -llnl_gamma 3.0 + log_k +13.6266 + -delta_h +5.635 kcal/mol + -analytic -6.9511e+000 -5.1950e-003 5.3537e+003 2.0720e+000 -8.5186e+004 +# -Range: 0-300 + +# 1-Butyne, C4H6 + + 2.0000 C2H2 + 1.0000 H2O = C4H6 + 0.5000 O2 + -llnl_gamma 3.0 + log_k -422.3711 + -delta_h -33.4 kcal/mol + -analytic 8.0147e+000 -1.9434e-003 -9.6752e+002 -3.5459e+000 8.7444e+004 +# -Range: 0-300 + +# 1-Heptanamine, C7H15NH2 + + 3.5000 C2H5NH2 = C7H15NH2 + 2.5000 NH3 + -llnl_gamma 3.0 + log_k +15.4646 + -delta_h +51.990 kcal/mol + -analytic 8.1328e+000 2.9346e-003 3.6672e+003 -2.3594e+000 5.7222e+001 +# -Range: 0-300 + +# 1-Heptanol, C7H15OH + + 3.5000 C2H5OH = C7H15OH + 2.5000 H2O + -llnl_gamma 3.0 + log_k +16.1733 + -delta_h +97.270 kcal/mol + -analytic 1.1253e+000 -1.4421e-003 5.3337e+003 -9.7252e-001 8.3227e+001 +# -Range: 0-300 + +# 1-Heptene, C7H14 + + 3.5000 C2H4 = C7H14 + -llnl_gamma 3.0 + log_k +30.5114 + -delta_h +22.670 kcal/mol + -analytic -1.1457e+001 -1.3165e-002 1.1832e+004 3.2374e+000 -1.6063e+005 +# -Range: 0-300 + +# 1-Heptyne, C7H12 + + 3.5000 C2H2 + 2.5000 H2O = C7H12 + 1.2500 O2 + -llnl_gamma 3.0 + log_k -748.8076 + -delta_h -16.98 kcal/mol + -analytic 6.8635e+000 -6.7966e-003 -3.7961e+003 -4.0767e+000 1.8009e+005 +# -Range: 0-300 + +# 1-Hexanamine, C6H13NH2 + + 3.0000 C2H5NH2 = C6H13NH2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k +12.3189 + -delta_h +46.320 kcal/mol + -analytic 2.7655e+000 2.2270e-003 3.0793e+003 -5.7977e-001 4.8049e+001 +# -Range: 0-300 + +# 1-Hexanol, C6H13OH + + 3.0000 C2H5OH = C6H13OH + 2.0000 H2O + -llnl_gamma 3.0 + log_k +13.8358 + -delta_h +92.690 kcal/mol + -analytic 1.2093e+001 -8.5858e-004 4.0578e+003 -4.6909e+000 6.3315e+001 +# -Range: 0-300 + +# 1-Hexene, C6H12 + + 3.0000 C2H4 = C6H12 + -llnl_gamma 3.0 + log_k +24.9076 + -delta_h +17.025 kcal/mol + -analytic -1.8354e+001 -1.1761e-002 1.0127e+004 5.8975e+000 -1.5953e+005 +# -Range: 0-300 + +# 1-Hexyne, C6H10 + + 3.0000 C2H2 + 2.0000 H2O = C6H10 + 1.0000 O2 + -llnl_gamma 3.0 + log_k -639.9392 + -delta_h -22.34 kcal/mol + -analytic 2.6448e+001 -2.4295e-003 -3.8892e+003 -1.0837e+001 2.0944e+005 +# -Range: 0-300 + +# 1-Octanamine, C8H17NH2 + + 4.0000 C2H5NH2 = C8H17NH2 + 3.0000 NH3 + -llnl_gamma 3.0 + log_k +18.6103 + -delta_h +57.660 kcal/mol + -analytic 9.9090e+000 3.5563e-003 4.4097e+003 -2.8869e+000 6.8807e+001 +# -Range: 0-300 + +# 1-Octanol, C8H12OH +# + 4.0000 C2H5OH = C8H12OH + 3.0000 H2O +# does not balance +# -llnl_gamma 3.0 +# log_k +19.7862 +# -delta_h +103.060 kcal/mol +# -analytic -1.0628e+001 -4.8545e-003 7.2441e+003 3.0590e+000 1.1304e+002 +# -Range: 0-300 + +# 1-Octene, C8H16 + + 4.0000 C2H4 = C8H16 + -llnl_gamma 3.0 + log_k +35.9760 + -delta_h +28.120 kcal/mol + -analytic -3.3408e+001 -1.8810e-002 1.5052e+004 1.1026e+001 -2.4723e+005 +# -Range: 0-300 + +# 1-Octyne, C8H14 + + 4.0000 C2H2 + 3.0000 H2O = C8H14 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -857.5439 + -delta_h -11.33 kcal/mol + -analytic 4.5356e+001 -2.9242e-003 -6.8742e+003 -1.8272e+001 3.3648e+005 +# -Range: 0-300 + +# 1-Pentanamine, C5H11NH2 + + 2.5000 C2H5NH2 = C5H11NH2 + 1.5000 NH3 + -llnl_gamma 3.0 + log_k +9.1805 + -delta_h +40.650 kcal/mol + -analytic 8.4037e+000 2.7132e-003 1.9292e+003 -2.7349e+000 2.3844e+004 +# -Range: 0-300 + +# 1-Pentanol, C5H11OH + + 2.5000 C2H5OH = C5H11OH + 1.5000 H2O + -llnl_gamma 3.0 + log_k +11.1245 + -delta_h +87.730 kcal/mol + -analytic -9.8673e-001 -2.4789e-003 3.8322e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +# 1-Pentene, C5H10 + + 2.5000 C2H4 = C5H10 + -llnl_gamma 3.0 + log_k +19.1718 + -delta_h +11.200 kcal/mol + -analytic -5.8469e+001 -1.4970e-002 1.0267e+004 2.0489e+001 -2.6977e+005 +# -Range: 0-300 + +# 1-Pentyne, C5H8 + + 2.5000 C2H2 + 1.5000 H2O = C5H8 + 0.7500 O2 + -llnl_gamma 3.0 + log_k -531.1075 + -delta_h -27.8 kcal/mol + -analytic 5.0924e+000 -3.9604e-003 -1.7557e+003 -2.7988e+000 1.1194e+005 +# -Range: 0-300 + +# 1-Propanamine, C3H7NH2 + + 1.5000 C2H5NH2 = C3H7NH2 + 0.5000 NH3 + -llnl_gamma 3.0 + log_k +4.1279 + -delta_h +30.680 kcal/mol + -analytic 2.8174e+000 8.5281e-004 9.7545e+002 -8.9491e-001 1.5220e+001 +# -Range: 0-300 + +# 1-Propanol, C3H7OH + + 1.5000 C2H5OH = C3H7OH + 0.5000 H2O + -llnl_gamma 3.0 + log_k +3.8548 + -delta_h +75.320 kcal/mol + -analytic -2.8360e+000 -1.0577e-003 1.4368e+003 8.8413e-001 2.2421e+001 +# -Range: 0-300 + +# 1-Propene, C3H6 + + 1.5000 C2H4 = C3H6 + -llnl_gamma 3.0 + log_k +8.2573 + -delta_h +0.290 kcal/mol + -analytic 1.1038e+001 -3.4869e-004 2.3006e+003 -4.2007e+000 3.5895e+001 +# -Range: 0-300 + +# 1-Propyne, C3H4 + + 1.5000 C2H2 + 0.5000 H2O = C3H4 + 0.2500 O2 + -llnl_gamma 3.0 + log_k -313.6201 + -delta_h -38.97 kcal/mol + -analytic 2.4860e-002 -1.5316e-003 4.1336e+002 -3.4011e-001 3.0624e+004 +# -Range: 0-300 + +# # 2-Butanone, C4H8O CH3C(O)CH2CH3 +# + 4.0000 CH3COCH3 = C4H8O + 0.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -1200.9839 +# -delta_h +67.880 kcal/mol +# -analytic -2.1942e+001 9.8502e-004 -9.1936e+003 6.9213e+000 1.6006e+005 +# -Range: 0-300 + +# 2-Heptanone, C7H14O correct formula +# + 7.0000 CH3COCH3 = C7H14O + 2.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2179.4136 +# -delta_h +84.890 kcal/mol +# -analytic -1.8734e+002 -6.9923e-003 -3.0077e+004 6.2205e+001 -4.6928e+002 +# -Range: 0-300 + +# 2-Hexanone, C6H12O +# + 6.0000 CH3COCH3 = C6H12O + 1.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -1853.3802 +# -delta_h +79.220 kcal/mol +# -analytic 3.3773e+002 5.9197e-002 -5.0406e+004 -1.2439e+002 1.7107e+006 +# -Range: 0-300 + +# 2-Hydroxybutanoate, C4H7O3- + + 1.0000 C3H7COOH + 0.5000 O2 = C4H7O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8116 + -delta_h +169.810 kcal/mol + -analytic -5.4902e+001 -2.9840e-002 9.1382e+003 2.2664e+001 1.4261e+002 +# -Range: 0-300 + +# 2-Hydroxybutanoic, C4H8O3 + + 1.0000 C3H7COOH + 0.5000 O2 = C4H8O3 + -llnl_gamma 3.0 + log_k -332.1774 + -delta_h +169.670 kcal/mol + -analytic -3.0810e+001 -8.1378e-003 1.0507e+004 1.0709e+001 -1.5474e+005 +# -Range: 0-300 + +# 2-Hydroxydecanoate, C10H19O3- + + 5.0000 CH3COOH = C10H19O3- + 3.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +203.930 kcal/mol + -analytic -2.8008e+002 -1.9653e-002 -6.9199e+004 9.7024e+001 -1.0797e+003 +# -Range: 0-300 + +# 2-Hydroxydecanoic, C10H20O3 + + 5.0000 CH3COOH = C10H20O3 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -984.2221 + -delta_h +203.690 kcal/mol + -analytic -3.2602e+002 -2.4822e-002 -6.7352e+004 1.1523e+002 -1.0509e+003 +# -Range: 0-300 + +# 2-Hydroxyheptanoate, C7H13O3- + + 3.5000 CH3COOH = C7H13O3- + 2.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +186.900 kcal/mol + -analytic -2.0491e+002 -2.6664e-002 -3.9557e+004 7.2979e+001 -6.1720e+002 +# -Range: 0-300 + +# 2-Hydroxyheptanoic, C7H14O3 + + 3.5000 CH3COOH = C7H14O3 + 2.0000 O2 + -llnl_gamma 3.0 + log_k -658.2107 + -delta_h +186.680 kcal/mol + -analytic -1.9142e+002 -1.4836e-002 -3.9307e+004 6.7281e+001 -6.1330e+002 +# -Range: 0-300 + +# 2-Hydroxyhexanoate, C6H11O3- + + 3.0000 CH3COOH = C6H11O3- + 1.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7384 + -delta_h +181.240 kcal/mol + -analytic -1.7865e+002 -2.8722e-002 -2.9711e+004 6.4493e+001 -4.6357e+002 +# -Range: 0-300 + +# 2-Hydroxyhexanoic, C6H12O3 + + 3.0000 CH3COOH = C6H12O3 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -549.5329 + -delta_h +181.010 kcal/mol + -analytic 4.5831e+000 5.4145e-003 -3.9948e+004 -1.4677e+000 6.9991e+005 +# -Range: 0-300 + +# 2-Hydroxynonanoate, C9H17O3- + + 4.5000 CH3COOH = C9H17O3- + 3.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +198.250 kcal/mol + -analytic -2.5572e+002 -2.2155e-002 -5.9298e+004 8.9284e+001 -9.2521e+002 +# -Range: 0-300 + +# 2-Hydroxynonanoic, C9H18O3 + + 4.5000 CH3COOH = C9H18O3 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -875.5516 + -delta_h +198.020 kcal/mol + -analytic -1.1226e+002 -3.7272e-003 -6.9576e+004 4.0711e+001 8.3790e+005 +# -Range: 0-300 + +# 2-Hydroxyoctanoate, C8H15O3- + + 4.0000 CH3COOH = C8H15O3- + 2.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +192.570 kcal/mol + -analytic 6.7477e+001 1.2723e-002 -6.7802e+004 -2.4249e+001 1.1992e+006 +# -Range: 0-300 + +# 2-Hydroxyoctanoic, C8H16O3 + + 4.0000 CH3COOH = C8H16O3 + 2.5000 O2 + -llnl_gamma 3.0 + log_k -766.8885 + -delta_h +192.350 kcal/mol + -analytic 1.8003e+002 3.4449e-002 -7.4099e+004 -6.4322e+001 1.6435e+006 +# -Range: 0-300 + +# 2-Hydroxypentanoate, C5H9O3- + + 1.0000 C4H9COOH + 0.5000 O2 = C5H9O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.5918 + -delta_h +175.770 kcal/mol + -analytic -3.4964e+001 -2.4619e-002 8.6213e+003 1.4743e+001 1.3454e+002 +# -Range: 0-300 + +# 2-Hydroxypentanoic, C5H10O3 + + 1.0000 C4H9COOH + 0.5000 O2 = C5H10O3 + -llnl_gamma 3.0 + log_k -440.8552 + -delta_h +175.340 kcal/mol + -analytic -4.8323e+001 -1.0534e-002 1.1616e+004 1.6913e+001 -2.3478e+005 +# -Range: 0-300 + +# 2-Octanone, C8H16O +# + 8.0000 CH3COCH3 = C8H16O + 2.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2505.4468 +# -delta_h +90.560 kcal/mol +# -analytic 3.9776e+002 7.5718e-002 -7.4592e+004 -1.4798e+002 2.2610e+006 +# -Range: 0-300 + +# 2-Pentanone, C5H10O +# + 5.0000 CH3COCH3 = C5H10O + 1.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -1527.6549 +# -delta_h +73.460 kcal/mol +# -analytic 2.2603e+002 3.9343e-002 -3.3782e+004 -8.3253e+001 1.1722e+006 +# -Range: 0-300 + +# Acetaldehyde, CH3CHO + + 1.0000 CH3COOH = CH3CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -188.3673 + -delta_h +50.380 kcal/mol + -analytic 2.3139e+001 9.8759e-003 -1.4924e+004 -9.4191e+000 8.0783e+004 +# -Range: 0-300 + +# Acetamide, CH3CONH2 + + 1.0000 NH3 + 1.0000 CH3COOH = CH3CONH2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k +4.6947 + -delta_h +77.290 kcal/mol + -analytic 2.4852e+001 5.3426e-003 1.3023e+003 -1.0554e+001 2.0315e+001 +# -Range: 0-300 + +# CH3COCH3, CH3COCH3 + + 3.0000 HCO3- + 3.0000 H+ = CH3COCH3 + 4.0000 O2 + -llnl_gamma 3.0 + log_k -291.8554 + -delta_h +61.720 kcal/mol + -analytic -2.5990E+03 -4.4302E-01 -5.7126E+02 9.8637E+02 -1.6901E-01 +# -Range: 0-300 + +# Adipate, C6H8O4-2 + + 3.0000 CH3COOH = C6H8O4-2 + 2.0000 H+ + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 4.0 + log_k -9.8223 + -delta_h +227.780 kcal/mol + -analytic -1.6044e+002 -7.4583e-002 -9.1669e+003 6.5454e+001 -1.4299e+002 +# -Range: 0-300 + +# Adipic_acid, C6H10O4 + + 3.0000 CH3COOH = C6H10O4 + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 3.0 + log_k -467.5962 + -delta_h +229.750 kcal/mol + -analytic -4.7527e+001 -1.3717e-002 -1.0191e+004 1.7857e+001 -1.5900e+002 +# -Range: 0-300 + +# Alanine, C3H7NO2 + + 1.0000 NH3 + 3.0000 HCO3- + 3.0000 H+ = C3H7NO2 + 1.0000 H2O + 3.0000 O2 + -llnl_gamma 3.0 + log_k -215.2132 + -delta_h +132.130 kcal/mol + -analytic -1.8686E+03 -3.1237E-01 -5.4608E+02 7.0646E+02 -8.7774E-03 +# -Range 0-300 + +# Alanylglycine, C5H10N2O3 + + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 + -llnl_gamma 3.0 + log_k -326.317 + -delta_h +186.110 kcal/mol + -analytic 1.4154e+001 1.2917e-002 -2.0305e+004 -5.2689e+000 6.4481e+005 +# -Range: 0-300 + +# Asparagine, C4H8N2O3 + + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O + -llnl_gamma 3.0 + log_k +5.9386 + -delta_h +186.660 kcal/mol + -analytic -1.7915e+001 8.7354e-004 2.1119e+003 6.1432e+000 1.1658e+005 +# -Range: 0-300 + +# Aspartic_acid, C4H7NO4 + + 2.0000 C2H5NO2 = C4H7NO4 + 1.0000 NH3 + -llnl_gamma 3.0 + log_k +1.1340 + -delta_h +226.370 kcal/mol + -analytic -1.6456e+001 1.7980e-003 2.4086e+002 6.0721e+000 1.0866e+005 +# -Range: 0-300 + +# Azelaic_acid, C9H16O4 + + 4.5000 CH3COOH = C9H16O4 + 2.0000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -795.8139 + -delta_h +240.700 kcal/mol + -analytic 2.0346e+002 2.5843e-002 -6.2187e+004 -7.1175e+001 1.4838e+006 +# -Range: 0-300 + +# Azelate, C9H14O4-2 + + 4.5000 CH3COOH = C9H14O4-2 + 2.0000 H+ + 2.0000 O2 + 1.0000 H2O + -llnl_gamma 4.0 + log_k -9.9176 + -delta_h +241.660 kcal/mol + -analytic -2.5031e+002 -7.0995e-002 -3.9050e+004 9.5249e+001 -6.0927e+002 +# -Range: 0-300 + +# Ba(Ala)+, Ba(C3H6NO2)+ + + 1.0000 Ba+2 + 1.0000 C3H7NO2 = Ba(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.3949 + -delta_h +243.703 kcal/mol + -analytic -1.9975e+001 5.8683e-003 -3.7242e+003 7.5785e+000 2.2969e+005 +# -Range: 0-300 + +# Ba(Ala)2, Ba(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Ba+2 = Ba(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -19.3096 + -delta_h +359.051 kcal/mol + -analytic 1.0973e+002 1.7563e-002 -2.0507e+004 -3.3504e+001 1.5490e+006 +# -Range: 0-300 + +# Ba(But)+, Ba(CH3(CH2)2CO2)+ + + 1.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8378 + -delta_h +253.285 kcal/mol + -analytic -1.6992e+001 3.8062e-003 -1.7104e+003 5.2858e+000 3.2839e+005 +# -Range: 0-300 + +# Ba(But)2, Ba(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.9857 + -delta_h +378.066 kcal/mol + -analytic -2.9726e+000 1.9119e-003 -9.5963e+003 3.7172e+000 1.3721e+006 +# -Range: 0-300 + +# Ba(For)+, Ba(CHO2)+ + + 1.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3727 + -delta_h +228.918 kcal/mol + -analytic 8.0004e-001 1.5487e-003 -2.7467e+002 -1.0939e+000 -4.2863e+000 +# -Range: 0-300 + +# Ba(For)2, Ba(CHO2)2 + + 2.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.296 + -delta_h +329.933 kcal/mol + -analytic 3.4358e+001 -2.1439e-003 -4.0534e+003 -1.1596e+001 2.9161e+005 +# -Range: 0-300 + +# Ba(Gly)+, Ba(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.2881 + -delta_h +235.808 kcal/mol + -analytic -4.3238e+000 8.7896e-003 -3.1933e+003 1.1733e+000 1.0974e+005 +# -Range: 0-300 + +# Ba(Gly)2, Ba(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -17.1868 + -delta_h +343.302 kcal/mol + -analytic 3.6958e+001 8.4550e-003 -1.2694e+004 -9.4136e+000 8.1935e+005 +# -Range: 0-300 + +# Ba(Glyc)+, Ba(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.8338 + -delta_h +282.924 kcal/mol + -analytic -1.6504e+001 4.4210e-004 -4.2741e+002 5.3311e+000 1.5913e+005 +# -Range: 0-300 + +# Ba(Glyc)2, Ba(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.9674 + -delta_h +436.833 kcal/mol + -analytic 5.7805e+000 -1.9337e-003 -5.5632e+003 -3.9310e-001 7.5344e+005 +# -Range: 0-300 + +# Ba(Lac)+, Ba(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.223 + -delta_h +291.416 kcal/mol + -analytic -1.3618e+001 2.4575e-003 -1.0433e+003 4.2488e+000 2.3666e+005 +# -Range: 0-300 + +# Ba(Lac)2, Ba(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.6762 + -delta_h +453.654 kcal/mol + -analytic 1.1971e+001 8.0125e-004 -7.9857e+003 -1.7124e+000 1.0808e+006 +# -Range: 0-300 + +# Ba(Pent)+, Ba(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0673 + -delta_h +259.492 kcal/mol + -analytic -3.4714e+001 4.4831e-003 -2.0568e+003 1.1920e+001 5.1000e+005 +# -Range: 0-300 + +# Ba(Pent)2, Ba(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.4241 + -delta_h +389.909 kcal/mol + -analytic -3.2583e+001 3.5113e-003 -1.2204e+004 1.6052e+001 1.9881e+006 +# -Range: 0-300 + +# Ba(Prop)+, Ba(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7462 + -delta_h +248.190 kcal/mol + -analytic -5.3032e+000 4.7638e-003 -2.1690e+003 1.1454e+000 3.1960e+005 +# -Range: 0-300 + +# Ba(Prop)2, Ba(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.823 + -delta_h +368.336 kcal/mol + -analytic -1.3636e+001 2.7509e-004 -7.6760e+003 6.8362e+000 1.1194e+006 +# -Range: 0-300 + +# Benzene, C6H6 + + 6.0000 HCO3- + 6.0000 H+ = C6H6 + 3.0000 H2O + 7.5 O2 + -llnl_gamma 3.0 + log_k -537.502 + -delta_h -12.23 kcal/mol + -analytic -4.7749E+03 -8.0212E-01 -6.4755E+02 1.8097E+03 -7.4941E-01 +# -Range: 0-300 + +# Benzoate, C7H5O2- + + 3.5000 CH3COOH = C7H5O2- + 4.0000 H2O + 1.0000 H+ + 0.5000 O2 + -llnl_gamma 6.0 + log_k -4.2001 + -delta_h +84.990 kcal/mol + -analytic -1.6676e+002 -3.8444e-002 -5.4403e+003 6.2663e+001 -8.4843e+001 +# -Range: 0-300 + +# Benzoic_acid, C7H6O2 + + 3.5000 CH3COOH = C7H6O2 + 4.0000 H2O + 0.5000 O2 + -llnl_gamma 3.0 + log_k -534.1773 + -delta_h +85.070 kcal/mol + -analytic 1.5144e+001 3.5834e-003 -1.3334e+004 -5.4195e+000 4.1964e+005 +# -Range: 0-300 + +# Butanal, CH3(CH2)2CHO + + 1.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)2CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -406.1993 + -delta_h +61.070 kcal/mol + -analytic -1.2090e+001 -8.7356e-004 -9.4627e+003 3.4311e+000 -1.4765e+002 +# -Range: 0-300 + +# Butanoate, C3H7COO- + + 1.0000 C3H7COOH = C3H7COO- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8085 + -delta_h +128.630 kcal/mol + -analytic -8.2788e+001 -2.9877e-002 1.7558e+003 3.2727e+001 2.7421e+001 +# -Range: 0-300 + +# Butanoic_acid, C3H7COOH + + 4.0000 HCO3- + 4.0000 H+ = C3H7COOH + 5.0000 O2 + -llnl_gamma 3.0 + log_k -358.9446 + -delta_h +127.950 kcal/mol + -analytic -3.1892E+03 -5.4023E-01 -5.9261E+02 1.2095E+03 -3.5739E-01 +# -Range: 0-300 + +# Ca(Ala)+, Ca(C3H6NO2)+ + + 1.0000 Ca+2 + 1.0000 C3H7NO2 = Ca(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.1245 + -delta_h +247.083 kcal/mol + -analytic 1.6971e+001 9.5706e-003 -6.1936e+003 -5.4079e+000 4.6397e+005 +# -Range: 0-300 + +# Ca(Ala)2, Ca(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Ca+2 = Ca(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -18.8192 + -delta_h +364.714 kcal/mol + -analytic 2.3029e+001 8.5155e-003 -1.5061e+004 -3.5999e+000 1.3386e+006 +# -Range: 0-300 + +# Ca(But)+, Ca(CH3(CH2)2CO2)+ + + 1.0000 Ca+2 + 1.0000 C3H7COOH = Ca(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.2976 + -delta_h +257.034 kcal/mol + -analytic -2.5048e+001 1.5166e-003 -1.4808e+003 8.3797e+000 4.0411e+005 +# -Range: 0-300 + +# Ca(But)2, Ca(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Ca+2 = Ca(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.9955 + -delta_h +384.411 kcal/mol + -analytic 2.0646e+000 5.8047e-003 -9.1382e+003 5.9558e-001 1.4594e+006 +# -Range: 0-300 + +# Ca(For)+, Ca(CHO2)+ + + 1.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3229 + -delta_h +231.998 kcal/mol + -analytic 2.9298e+000 9.5453e-004 -6.9686e+002 -1.7506e+000 1.0103e+005 +# -Range: 0-300 + +# Ca(For)2, Ca(CHO2)2 + + 2.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2058 + -delta_h +335.050 kcal/mol + -analytic 2.6958e+001 -7.2777e-005 -3.1911e+003 -1.0215e+001 3.4188e+005 +# -Range: 0-300 + +# Ca(Gly)+, Ca(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.4281 + -delta_h +238.629 kcal/mol + -analytic 9.6784e+000 9.2419e-003 -4.5102e+003 -3.5460e+000 2.7110e+005 +# -Range: 0-300 + +# Ca(Gly)2, Ca(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -17.4463 + -delta_h +347.942 kcal/mol + -analytic 4.7335e+001 1.2694e-002 -1.3050e+004 -1.4305e+001 9.4368e+005 +# -Range: 0-300 + +# Ca(Glyc)+, Ca(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1836 + -delta_h +285.318 kcal/mol + -analytic -6.6096e+000 1.5353e-003 -1.1777e+003 2.0325e+000 2.5764e+005 +# -Range: 0-300 + +# Ca(Glyc)2, Ca(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.777 + -delta_h +441.481 kcal/mol + -analytic 1.5520e+001 2.3781e-003 -5.6732e+003 -4.6723e+000 8.5347e+005 +# -Range: 0-300 + +# Ca(Lac)+, Ca(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.4431 + -delta_h +294.436 kcal/mol + -analytic -1.3975e+001 1.7379e-003 -1.2135e+003 4.6597e+000 3.1702e+005 +# -Range: 0-300 + +# Ca(Lac)2, Ca(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2461 + -delta_h +459.217 kcal/mol + -analytic -1.6205e+001 -2.3672e-004 -5.8180e+003 7.5258e+000 1.0619e+006 +# -Range: 0-300 + +# Ca(Pent)+, Ca(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.5674 + -delta_h +263.187 kcal/mol + -analytic -3.1543e+001 3.4804e-003 -2.5576e+003 1.1076e+001 6.3392e+005 +# -Range: 0-300 + +# Ca(Pent)2, Ca(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.5042 + -delta_h +396.159 kcal/mol + -analytic -3.4318e+001 6.3122e-003 -1.1437e+004 1.5421e+001 2.0603e+006 +# -Range: 0-300 + +# Ca(Prop)+, Ca(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.2163 + -delta_h +251.925 kcal/mol + -analytic -1.1303e+001 2.9020e-003 -2.0209e+003 3.4533e+000 3.9745e+005 +# -Range: 0-300 + +# Ca(Prop)2, Ca(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.8533 + -delta_h +374.653 kcal/mol + -analytic -2.1746e+001 2.3077e-003 -6.4906e+003 8.4496e+000 1.1644e+006 +# -Range: 0-300 + +# Cd(Ala)+, Cd(C3H6NO2)+ + + 1.0000 Cd+2 + 1.0000 C3H7NO2 = Cd(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.3348 + -delta_h +141.016 kcal/mol + -analytic -1.0583e+001 3.9676e-003 -4.0210e+003 5.0485e+000 4.5101e+005 +# -Range: 0-300 + +# Cd(Ala)2, Cd(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Cd+2 = Cd(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -11.8894 + -delta_h +263.420 kcal/mol + -analytic 2.5164e+001 8.5032e-003 -1.3671e+004 -4.0957e+000 1.4600e+006 +# -Range: 0-300 + +# Cd(But)+, Cd(CH3(CH2)2CO2)+ + + 1.0000 Cd+2 + 1.0000 C3H7COOH = Cd(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.2875 + -delta_h +147.174 kcal/mol + -analytic -2.4575e+001 -8.5197e-006 -1.6709e+003 8.7040e+000 4.7765e+005 +# -Range: 0-300 + +# Cd(But)2, Cd(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Cd+2 = Cd(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.976 + -delta_h +276.419 kcal/mol + -analytic -5.3701e+000 4.5291e-003 -8.6471e+003 3.5125e+000 1.5458e+006 +# -Range: 0-300 + +# Cd(For)+, Cd(CHO2)+ + + 1.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9131 + -delta_h +121.320 kcal/mol + -analytic -5.5574e-001 -1.0359e-003 -8.1506e+002 -3.4199e-002 1.5786e+005 +# -Range: 0-300 + +# Cd(For)2, Cd(CHO2)2 + + 2.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.6658 + -delta_h +226.403 kcal/mol + -analytic 2.2826e+000 -3.7353e-003 -1.8618e+003 -1.1085e+000 3.7009e+005 +# -Range: 0-300 + +# Cd(Gly)+, Cd(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0885 + -delta_h +132.088 kcal/mol + -analytic -1.0697e+001 4.7244e-003 -2.8241e+003 4.2651e+000 2.7816e+005 +# -Range: 0-300 + +# Cd(Gly)2, Cd(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -11.1564 + -delta_h +246.607 kcal/mol + -analytic 1.7236e+001 8.4272e-003 -9.8265e+003 -3.4936e+000 9.5253e+005 +# -Range: 0-300 + +# Cd(Glyc)+, Cd(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9637 + -delta_h +174.381 kcal/mol + -analytic -2.7570e+000 5.5464e-004 -1.7718e+003 1.1165e+000 3.3942e+005 +# -Range: 0-300 + +# Cd(Glyc)2, Cd(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.3775 + -delta_h +331.279 kcal/mol + -analytic 1.7413e+001 2.4215e-003 -6.1858e+003 -5.1146e+000 9.6988e+005 +# -Range: 0-300 + +# Cd(Lac)+, Cd(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1631 + -delta_h +183.519 kcal/mol + -analytic -1.3237e+001 2.9922e-004 -1.6309e+003 4.8863e+000 3.8920e+005 +# -Range: 0-300 + +# Cd(Lac)2, Cd(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.736 + -delta_h +349.085 kcal/mol + -analytic -1.7558e+001 -6.8972e-004 -6.1408e+003 8.2844e+000 1.1691e+006 +# -Range: 0-300 + +# Cd(Pent)+, Cd(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.237 + -delta_h +153.764 kcal/mol + -analytic -1.4232e+001 4.3507e-003 -3.5842e+003 5.3294e+000 7.6047e+005 +# -Range: 0-300 + +# Cd(Pent)2, Cd(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.0742 + -delta_h +288.726 kcal/mol + -analytic -3.1302e+001 6.5168e-003 -1.1405e+004 1.4573e+001 2.1801e+006 +# -Range: 0-300 + +# Cd(Prop)+, Cd(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0068 + -delta_h +142.338 kcal/mol + -analytic -1.1700e+001 1.3228e-003 -2.0826e+003 4.0674e+000 4.6555e+005 +# -Range: 0-300 + +# Cd(Prop)2, Cd(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.5531 + -delta_h +267.043 kcal/mol + -analytic -2.7887e+001 1.1740e-003 -6.0022e+003 1.0916e+001 1.2569e+006 +# -Range: 0-300 + +# Co(Ala)+, Co(C3H6NO2)+ + + 1.0000 Co+2 + 1.0000 C3H7NO2 = Co(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.6449 + -delta_h +136.245 kcal/mol + -analytic -6.6326e+000 4.2270e-003 -4.1512e+003 3.5761e+000 4.2801e+005 +# -Range: 0-300 + +# Co(Ala)2, Co(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Co+2 = Co(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.3196 + -delta_h +259.272 kcal/mol + -analytic 3.7901e+001 1.0752e-002 -1.3519e+004 -9.4658e+000 1.3658e+006 +# -Range: 0-300 + +# Co(But)+, Co(CH3(CH2)2CO2)+ + + 1.0000 Co+2 + 1.0000 C3H7COOH = Co(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0977 + -delta_h +144.234 kcal/mol + -analytic -1.2926e+001 1.1374e-003 -1.9544e+003 4.2567e+000 4.9139e+005 +# -Range: 0-300 + +# Co(But)2, Co(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Co+2 = Co(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.806 + -delta_h +274.655 kcal/mol + -analytic -1.7789e+001 3.3292e-003 -6.6509e+003 6.8084e+000 1.3765e+006 +# -Range: 0-300 + +# Co(For)+, Co(CHO2)+ + + 1.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8934 + -delta_h +118.148 kcal/mol + -analytic 3.4604e+000 -7.0163e-004 -6.4686e+002 -1.8241e+000 1.3725e+005 +# -Range: 0-300 + +# Co(For)2, Co(CHO2)2 + + 2.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.4259 + -delta_h +223.371 kcal/mol + -analytic 4.6480e+000 -2.8123e-003 -9.5823e+002 -3.1486e+000 2.4710e+005 +# -Range: 0-300 + +# Co(Gly)+, Co(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7081 + -delta_h +129.082 kcal/mol + -analytic -6.1033e+000 4.7861e-003 -2.7304e+003 2.4628e+000 2.7041e+005 +# -Range: 0-300 + +# Co(Gly)2, Co(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.4666 + -delta_h +243.427 kcal/mol + -analytic 3.7958e+001 1.1767e-002 -9.8791e+003 -1.1599e+001 8.8179e+005 +# -Range: 0-300 + +# Co(Glyc)+, Co(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8538 + -delta_h +171.331 kcal/mol + -analytic -5.3556e+000 -1.8875e-004 -1.2450e+003 1.7558e+000 3.0214e+005 +# -Range: 0-300 + +# Co(Glyc)2, Co(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.1774 + -delta_h +329.556 kcal/mol + -analytic 2.1760e+000 8.7672e-004 -4.0049e+003 -8.2381e-001 7.8900e+005 +# -Range: 0-300 + +# Co(Lac)+, Co(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5032 + -delta_h +179.856 kcal/mol + -analytic -8.0185e+000 4.8796e-004 -1.7264e+003 2.7704e+000 3.8387e+005 +# -Range: 0-300 + +# Co(Lac)2, Co(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2359 + -delta_h +346.408 kcal/mol + -analytic 2.9324e+000 2.8527e-003 -6.1528e+003 -3.0383e-001 1.1020e+006 +# -Range: 0-300 + +# Co(Pent)+, Co(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.1571 + -delta_h +150.673 kcal/mol + -analytic -2.2797e+001 2.4832e-003 -2.8121e+003 8.2127e+000 7.1396e+005 +# -Range: 0-300 + +# Co(Pent)2, Co(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.924 + -delta_h +286.935 kcal/mol + -analytic -3.2956e+001 6.8817e-003 -1.0002e+004 1.3976e+001 2.0436e+006 +# -Range: 0-300 + +# Co(Prop)+, Co(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.5866 + -delta_h +138.347 kcal/mol + -analytic -5.0563e+000 1.9295e-003 -2.2644e+003 1.3628e+000 4.5635e+005 +# -Range: 0-300 + +# Co(Prop)2, Co(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.6929 + -delta_h +263.492 kcal/mol + -analytic -1.4853e+001 3.7021e-003 -5.7739e+003 4.9977e+000 1.1637e+006 +# -Range: 0-300 + +# Cu(Ala)+, Cu(C3H6NO2)+ + + 1.0000 Cu+2 + 1.0000 C3H7NO2 = Cu(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8545 + -delta_h +109.970 kcal/mol + -analytic -1.1698e+001 4.4099e-003 -2.4550e+003 5.1251e+000 3.6414e+005 +# -Range: 0-300 + +# Cu(Ala)2, Cu(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Cu+2 = Cu(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3297 + -delta_h +237.360 kcal/mol + -analytic -1.2813e+001 3.4309e-003 -8.8197e+003 9.0075e+000 1.2248e+006 +# -Range: 0-300 + +# Cu(But)+, Cu(CH3(CH2)2CO2)+ + + 1.0000 Cu+2 + 1.0000 C3H7COOH = Cu(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.6982 + -delta_h +114.768 kcal/mol + -analytic 1.9946e+000 3.2893e-003 -2.6114e+003 -1.1028e+000 5.1836e+005 +# -Range: 0-300 + +# Cu(But)2, Cu(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Cu+2 = Cu(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0656 + -delta_h +245.176 kcal/mol + -analytic -2.8831e+001 1.5210e-003 -6.1416e+003 1.1151e+001 1.3647e+006 +# -Range: 0-300 + +# Cu(For)+, CuCHO2+ + + 1.0000 HCOOH + 1.0000 Cu+2 = CuCHO2+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.7731 + -delta_h +88.300 kcal/mol + -analytic 1.8727e+000 -1.0020e-003 -5.0154e+002 -1.1966e+000 1.1576e+005 +# -Range: 0-300 + +# Cu(For)2, Cu(CHO2)2 + + 2.0000 HCOOH + 1.0000 Cu+2 = Cu(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.206 + -delta_h +193.183 kcal/mol + -analytic 7.4586e+000 -2.6644e-003 -1.3786e+003 -3.7935e+000 2.8017e+005 +# -Range: 0-300 + +# Cu(Gly)+, Cu(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.208 + -delta_h +102.408 kcal/mol + -analytic -1.2098e+001 4.5923e-003 -1.3603e+003 4.7714e+000 2.0346e+005 +# -Range: 0-300 + +# Cu(Gly)2, Cu(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.7266 + -delta_h +221.770 kcal/mol + -analytic -6.9393e+000 5.1196e-003 -5.7575e+003 5.0366e+000 7.6022e+005 +# -Range: 0-300 + +# Cu(Glyc)+, Cu(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9434 + -delta_h +142.561 kcal/mol + -analytic -8.4029e+000 -5.9451e-004 -7.5383e+002 2.8746e+000 2.7225e+005 +# -Range: 0-300 + +# Cu(Glyc)2, Cu(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.0075 + -delta_h +300.664 kcal/mol + -analytic -9.6849e+000 -1.0687e-003 -3.3286e+003 3.8217e+000 7.7552e+005 +# -Range: 0-300 + +# Cu(Lac)+, Cu(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.3033 + -delta_h +151.481 kcal/mol + -analytic -1.1811e+001 3.4701e-005 -1.0895e+003 4.1370e+000 3.4922e+005 +# -Range: 0-300 + +# Cu(Lac)2, Cu(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.5756 + -delta_h +318.184 kcal/mol + -analytic -9.7842e+000 7.7321e-004 -5.2869e+003 4.6546e+000 1.0864e+006 +# -Range: 0-300 + +# Cu(Pent)+, Cu(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.7473 + -delta_h +121.221 kcal/mol + -analytic -1.5283e+001 3.6782e-003 -3.0281e+003 5.4906e+000 7.1403e+005 +# -Range: 0-300 + +# Cu(Pent)2, Cu(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1741 + -delta_h +257.470 kcal/mol + -analytic -2.9542e+001 7.1204e-003 -1.0296e+004 1.3112e+001 2.0784e+006 +# -Range: 0-300 + +# Cu(Prop)+, Cu(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.6762 + -delta_h +109.577 kcal/mol + -analytic -1.3220e+001 7.8363e-004 -1.4925e+003 4.3301e+000 4.1063e+005 +# -Range: 0-300 + +# Cu(Prop)2, Cu(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0326 + -delta_h +235.268 kcal/mol + -analytic -1.0718e+001 3.9487e-003 -5.8699e+003 3.9089e+000 1.2053e+006 +# -Range: 0-300 + +# Decanal, CH3(CH2)8CHO + + 4.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)8CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -1058.134 + -delta_h +95.290 kcal/mol + -analytic -7.6767e+001 -2.9579e-002 4.2940e+003 2.8063e+001 6.7027e+001 +# -Range: 0-300 + +# Decanoate, C10H19O2- + + 5.0000 CH3COOH = C10H19O2- + 4.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.9185 + -delta_h +162.700 kcal/mol + -analytic -3.1511e+002 -2.1029e-002 -7.6356e+004 1.0982e+002 -1.1914e+003 +# -Range: 0-300 + +# Decanoic_acid, C10H20O2 + + 5.0000 CH3COOH = C10H20O2 + 4.0000 O2 + -llnl_gamma 3.0 + log_k -1010.8207 + -delta_h +162.200 kcal/mol + -analytic 1.9927e+002 4.5966e-002 -1.0812e+005 -7.0739e+001 2.1239e+006 +# -Range: 0-300 + +# Diglycine, C4H8N2O3 + + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -2.5863 + -delta_h +175.640 kcal/mol + -analytic -9.6588e+000 2.9406e-003 -1.1504e+003 3.1397e+000 2.0330e+005 +# -Range: 0-300 + +# Diketopiperazine, C4H6N2O2 + + 2.0000 C2H5NO2 = C4H6N2O2 + 2.0000 H2O + -llnl_gamma 3.0 + log_k -4.7063 + -delta_h +99.300 kcal/mol + -analytic 3.4352e+000 4.6987e-003 -3.2032e+003 -4.8114e-001 2.1265e+005 +# -Range: 0-300 + +# Dodecanoate, C12H23O2- + + 6.0000 CH3COOH = C12H23O2- + 5.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.9185 + -delta_h -174.04 kcal/mol + -analytic 5.7006e+002 1.0646e-001 -1.5130e+005 -2.0765e+002 3.4121e+006 +# -Range: 0-300 + +# Dodecanoic_acid, C12H24O2 + + 6.0000 CH3COOH = C12H24O2 + 5.0000 O2 + -llnl_gamma 3.0 + log_k -1228.1689 + -delta_h +173.540 kcal/mol + -analytic 6.5537e+002 1.1671e-001 -1.5726e+005 -2.3542e+002 3.8794e+006 +# -Range: 0-300 + +# Ethanamine, C2H5NH2 + + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NH2 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -223.647 + -delta_h +23.830 kcal/mol + -analytic -1.9599E+03 -3.3677E-01 -5.4980E+02 7.4290E+02 -4.9475E-02 +# -Range: 0-300 + +# Ethane, C2H6 + + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H6 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_h +24.650 kcal/mol + -analytic -2.2475E+03 -3.8473E-01 -5.6009E+02 8.5243E+02 -1.2340E-01 +# -Range: 0-300 + +# Ethanol, C2H5OH + + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H5OH + 3.0000 O2 + -llnl_gamma 3.0 + log_k -224.1415 + -delta_h +68.650 kcal/mol + -analytic -1.9805E+03 -3.3932E-01 -5.5095E+02 7.5133E+02 -5.5268E-02 +# -Range: 0-300 + +# Ethyne, C2H2 + + 2.0000 HCO3- + 2.0000 H+ = C2H2 + 1.0000 H2O + 2.5000 O2 + -llnl_gamma 3.0 + log_k -209.3843 + -delta_h -50.7 kcal/mol + -analytic -1.8747E+03 -3.1966E-01 -5.4744E+02 7.1215E+02 -3.1389E-02 +# -Range: 0-300 + +# Ethylacetate, CH3COOCH2CH3 + + 1.0000 C2H4 + 1.0000 CH3COOH = CH3COOCH2CH3 + -llnl_gamma 3.0 + log_k +2.9247 + -delta_h +116.840 kcal/mol + -analytic -1.2558e+001 -3.4591e-003 2.2166e+003 3.6667e+000 3.4592e+001 +# -Range: 0-300 + +# Ethylbenzene, C6H5C2H5 +# + 4.0000 C6H6 + 3.0000 H2O = C6H5C2H5 + 1.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2256.5242 +# -delta_h +2.500 kcal/mol +# -analytic 2.7546e+002 5.0556e-002 -4.5964e+004 -1.0201e+002 8.4857e+005 +# -Range: 0-300 + +# Eu(Ala)+, Eu(C3H6NO2)+ + + 1.0000 Eu+2 + 1.0000 C3H7NO2 = Eu(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.2139 + -delta_h +242.060 kcal/mol + -analytic 1.4058e+001 1.0581e-002 -6.6420e+003 -4.0654e+000 5.2699e+005 +# -Range: 0-300 + +# Eu(Ala)2, Eu(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Eu+2 = Eu(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -18.7503 + -delta_h +358.510 kcal/mol + -analytic 1.3352e+001 7.6973e-003 -1.7130e+004 1.7787e+000 1.6606e+006 +# -Range: 0-300 + +# Eu(But)+, Eu(CH3(CH2)2CO2)+ + + 1.0000 Eu+2 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.538 + -delta_h +251.804 kcal/mol + -analytic -1.5879e+001 3.8795e-003 -2.7555e+003 5.4947e+000 5.2007e+005 +# -Range: 0-300 + +# Eu(But)+2, Eu(CH3(CH2)2CO2)+2 + + 1.0000 Eu+3 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.048 + -delta_h +276.036 kcal/mol + -analytic -9.7855e+000 1.8979e-003 -2.3175e+003 3.4425e+000 5.7272e+005 +# -Range: 0-300 + +# Eu(But)2, Eu(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Eu+2 = Eu(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.5254 + -delta_h +377.392 kcal/mol + -analytic 1.1271e+001 7.7268e-003 -1.2418e+004 -8.4949e-001 1.8391e+006 +# -Range: 0-300 + +# Eu(But)2+, Eu(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 Eu+3 = Eu(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.876 + -delta_h +405.964 kcal/mol + -analytic -3.4218e+000 7.6886e-003 -6.2895e+003 1.1718e+000 1.2875e+006 +# -Range: 0-300 + +# Eu(For)+, EuCHO2+ + + 1.0000 HCOOH + 1.0000 Eu+2 = EuCHO2+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.353 + -delta_h +227.054 kcal/mol + -analytic -3.3218e+000 9.1062e-004 -1.1082e+003 9.9294e-001 1.7476e+005 +# -Range: 0-300 + +# Eu(For)+2, EuCHO2+2 + + 1.0000 HCOOH + 1.0000 Eu+3 = EuCHO2+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9632 + -delta_h +249.786 kcal/mol + -analytic 1.3475e+000 -5.3304e-004 -7.1045e+002 -7.9702e-001 1.9639e+005 +# -Range: 0-300 + +# Eu(For)2, Eu(CHO2)2 + + 2.0000 HCOOH + 1.0000 Eu+2 = Eu(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.7961 + -delta_h +329.314 kcal/mol + -analytic 2.0204e+001 -4.0598e-004 -5.2985e+003 -5.9131e+000 6.6991e+005 +# -Range: 0-300 + +# Eu(For)2+, Eu(CHO2)2+ + + 2.0000 HCOOH + 1.0000 Eu+3 = Eu(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -2.7158 + -delta_h +354.544 kcal/mol + -analytic 4.1316e+000 -3.0069e-003 -3.8235e+002 -2.6986e+000 1.7945e+005 +# -Range: 0-300 + +# Eu(Gly)+, Eu(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.1283 + -delta_h +234.136 kcal/mol + -analytic -1.3352e+001 7.3561e-003 -3.7321e+003 5.0576e+000 2.7090e+005 +# -Range: 0-300 + +# Eu(Gly)2, Eu(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -16.5066 + -delta_h +342.929 kcal/mol + -analytic 2.6146e+001 1.0368e-002 -1.4175e+004 -4.8232e+000 1.2226e+006 +# -Range: 0-300 + +# Eu(Glyc)+, Eu(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5333 + -delta_h +279.938 kcal/mol + -analytic -1.1341e+001 1.8436e-003 -1.7310e+003 4.1823e+000 3.3141e+005 +# -Range: 0-300 + +# Eu(Glyc)2, Eu(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.757 + -delta_h +433.849 kcal/mol + -analytic 2.6027e+000 1.1080e-003 -7.8729e+003 1.8735e+000 1.1647e+006 +# -Range: 0-300 + +# Eu(Lac)+, Eu(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.9328 + -delta_h +288.803 kcal/mol + -analytic -6.8714e+000 3.8415e-003 -2.4462e+003 2.5210e+000 4.2462e+005 +# -Range: 0-300 + +# Eu(Lac)2, Eu(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0656 + -delta_h +451.723 kcal/mol + -analytic 1.5690e+000 2.8366e-003 -9.6953e+003 3.0359e+000 1.4716e+006 +# -Range: 0-300 + +# Eu(Pent)+, Eu(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Eu+2 = Eu(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8569 + -delta_h +257.888 kcal/mol + -analytic -1.8827e+001 6.5719e-003 -3.9749e+003 6.8334e+000 7.5209e+005 +# -Range: 0-300 + +# Eu(Pent)+2, Eu(CH3(CH2)3CO2)+2 + + 1.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.0773 + -delta_h +282.516 kcal/mol + -analytic -3.0633e+001 1.5481e-003 -2.5917e+003 1.1399e+001 7.6469e+005 +# -Range: 0-300 + +# Eu(Pent)2+, Eu(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.9441 + -delta_h +418.206 kcal/mol + -analytic -3.7682e+001 1.0658e-002 -8.0528e+003 1.4565e+001 1.8292e+006 +# -Range: 0-300 + +# Eu(Prop)+, Eu(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3262 + -delta_h +246.872 kcal/mol + -analytic -1.9603e+001 2.7407e-003 -2.2921e+003 6.8757e+000 4.5820e+005 +# -Range: 0-300 + +# Eu(Prop)+2, Eu(CH3CH2CO2)+2 + + 1.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.0363 + -delta_h +270.831 kcal/mol + -analytic -1.0272e+001 1.5651e-003 -1.9970e+003 3.5396e+000 5.0897e+005 +# -Range: 0-300 + +# Eu(Prop)2, Eu(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.3927 + -delta_h +367.621 kcal/mol + -analytic 4.1333e-001 5.9591e-003 -1.0532e+004 2.3781e+000 1.5907e+006 +# -Range: 0-300 + +# Eu(Prop)2+, Eu(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.8628 + -delta_h +396.115 kcal/mol + -analytic -1.7270e+001 4.2004e-003 -4.5560e+003 5.8571e+000 1.0648e+006 +# -Range: 0-300 + +# Fe(Ala)+, Fe(C3H6NO2)+ + + 1.0000 Fe+2 + 1.0000 C3H7NO2 = Fe(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.4374 + -delta_h +145.225 kcal/mol + -analytic -6.8881e-001 4.8406e-003 -4.2771e+003 1.2355e+000 4.5422e+005 +# -Range: 0-300 + +# Fe(Ala)2, Fe(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Fe+2 = Fe(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.0822 + -delta_h +268.535 kcal/mol + -analytic 1.0817e+001 7.0057e-003 -1.1636e+004 -9.2499e-002 1.2704e+006 +# -Range: 0-300 + +# Fe(But)+, Fe(CH3(CH2)2CO2)+ + + 1.0000 Fe+2 + 1.0000 C3H7COOH = Fe(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.2003 + -delta_h +151.642 kcal/mol + -analytic -1.1468e+001 1.5002e-003 -2.0030e+003 3.6750e+000 4.8551e+005 +# -Range: 0-300 + +# Fe(But)2, Fe(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Fe+2 = Fe(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.998 + -delta_h +281.765 kcal/mol + -analytic -2.8364e+001 1.7011e-003 -6.1151e+003 1.0670e+001 1.3334e+006 +# -Range: 0-300 + +# Fe(For)+, FeCHO2+ + + 1.0000 HCOOH + 1.0000 Fe+2 = FeCHO2+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9256 + -delta_h +125.651 kcal/mol + -analytic -4.2844e-001 -1.1907e-003 -4.0278e+002 -4.4791e-001 1.1757e+005 +# -Range: 0-300 + +# Fe(For)2, Fe(CHO2)2 + + 2.0000 HCOOH + 1.0000 Fe+2 = Fe(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.4889 + -delta_h +230.658 kcal/mol + -analytic 2.6286e+000 -3.2750e-003 -8.7717e+002 -2.3516e+000 2.3378e+005 +# -Range: 0-300 + +# Fe(Gly)+, Fe(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.4609 + -delta_h +134.682 kcal/mol + -analytic -1.5456e+001 3.9367e-003 -2.4338e+003 5.8876e+000 2.1566e+005 +# -Range: 0-300 + +# Fe(Gly)2, Fe(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.0191 + -delta_h +248.527 kcal/mol + -analytic -4.9791e+000 5.5006e-003 -7.9837e+003 3.9747e+000 7.3594e+005 +# -Range: 0-300 + +# Fe(Glyc)+, Fe(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.6566 + -delta_h +179.149 kcal/mol + -analytic -1.1315e+001 -1.3546e-003 -9.1265e+002 4.0008e+000 2.8737e+005 +# -Range: 0-300 + +# Fe(Glyc)2, Fe(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.8197 + -delta_h +337.416 kcal/mol + -analytic -2.4214e+001 -3.9432e-003 -2.6649e+003 9.0425e+000 7.2466e+005 +# -Range: 0-300 + +# Fe(Lac)+, Fe(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.7453 + -delta_h +188.437 kcal/mol + -analytic -1.4649e+001 -2.7787e-004 -1.0617e+003 5.0960e+000 3.5122e+005 +# -Range: 0-300 + +# Fe(Lac)2, Fe(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.9788 + -delta_h +355.495 kcal/mol + -analytic -1.6235e+001 -4.1634e-005 -4.7223e+003 6.6708e+000 1.0336e+006 +# -Range: 0-300 + +# Fe(Pent)+, Fe(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.2802 + -delta_h +158.054 kcal/mol + -analytic -2.6685e+001 2.0954e-003 -2.5680e+003 9.5548e+000 6.9089e+005 +# -Range: 0-300 + +# Fe(Pent)2, Fe(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1571 + -delta_h +293.990 kcal/mol + -analytic -4.2465e+001 5.3731e-003 -9.5476e+003 1.7464e+001 2.0055e+006 +# -Range: 0-300 + +# Fe(Prop)+, Fe(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.289 + -delta_h +146.301 kcal/mol + -analytic -7.3746e+000 1.6930e-003 -2.0030e+003 2.1641e+000 4.4097e+005 +# -Range: 0-300 + +# Fe(Prop)2, Fe(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1556 + -delta_h +271.598 kcal/mol + -analytic -1.9694e+001 2.8321e-003 -5.3596e+003 6.8142e+000 1.1417e+006 +# -Range: 0-300 + +# Formaldehyde, HCHO + + 1.0000 CH3COOH = HCHO + 0.5000 C2H4 + 0.5000 O2 + -llnl_gamma 3.0 + log_k -86.5725 + -delta_h +33.890 kcal/mol + -analytic 1.3515e+002 2.8915e-002 -2.5168e+004 -4.9725e+001 4.2808e+005 +# -Range: 0-300 + +# Formate, HCOO- + + 1.0000 HCOOH = HCOO- + 1.0000 H+ + -llnl_gamma 3.5 + log_k -3.753 + -delta_h +101.680 kcal/mol + -analytic -9.4187e+001 -3.4616e-002 1.8918e+003 3.8145e+001 2.9547e+001 +# -Range: 0-300 + +# Formic_acid, HCOOH + HCO3- + H+ 1.0000 = HCOOH + 0.5O2 + -llnl_gamma 3.0 + log_k -39.0524 + -delta_h +101.680 kcal/mol + -analytic -3.4508E+02 -4.9133E-02 -4.9396E+02 1.3024E+02 3.5416E-01 +# -Range: 0-300 + +# Gd(But)+2, Gd(CH3(CH2)2CO2)+2 + + 1.0000 Gd+3 + 1.0000 C3H7COOH = Gd(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1778 + -delta_h +294.884 kcal/mol + -analytic -9.4460e+000 2.4870e-003 -2.3699e+003 3.2918e+000 5.6419e+005 +# -Range: 0-300 + +# Gd(But)2+, Gd(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 Gd+3 = Gd(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1157 + -delta_h +424.078 kcal/mol + -analytic -1.4589e+001 7.2722e-003 -5.7356e+003 5.1448e+000 1.2310e+006 +# -Range: 0-300 + +# Gd(For)+2, GdCHO2+2 + + 1.0000 Gd+3 + 1.0000 HCOOH = GdCHO2+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.0929 + -delta_h +268.634 kcal/mol + -analytic -6.8541e-001 -3.3966e-004 -6.4856e+002 -7.2227e-002 1.8259e+005 +# -Range: 0-300 + +# Gd(For)2+, Gd(CHO2)2+ + + 2.0000 HCOOH + 1.0000 Gd+3 = Gd(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -2.9562 + -delta_h +372.659 kcal/mol + -analytic -3.5152e+000 -3.2979e-003 -1.3266e+002 1.3417e-001 1.4806e+005 +# -Range: 0-300 + +# Gd(Pent)+2, Gd(CH3(CH2)3CO2)+2 + + 1.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2071 + -delta_h +301.364 kcal/mol + -analytic -2.8290e+001 2.4126e-003 -2.7617e+003 1.0531e+001 7.6352e+005 +# -Range: 0-300 + +# Gd(Pent)2+, Gd(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1846 + -delta_h +436.320 kcal/mol + -analytic -5.3965e+001 9.5419e-003 -7.2168e+003 2.0378e+001 1.7572e+006 +# -Range: 0-300 + +# Gd(Prop)+2, GdCH3CH2CO2+2 + + 1.0000 C2H5COOH + 1.0000 Gd+3 = GdCH3CH2CO2+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1763 + -delta_h +289.666 kcal/mol + -analytic -1.7869e+001 1.0366e-003 -1.6096e+003 6.2464e+000 4.7496e+005 +# -Range: 0-300 + +# Gd(Prop)2+, Gd(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 Gd+3 = Gd(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1127 + -delta_h +414.216 kcal/mol + -analytic -4.1151e+001 1.7684e-003 -3.3631e+003 1.4486e+001 9.7618e+005 +# -Range: 0-300 + +# Glutamic_acid, C5H9NO4 + + 2.5000 C2H5NO2 + 0.5000 H2O = C5H9NO4 + 1.5000 NH3 + 0.7500 O2 + -llnl_gamma 3.0 3.0 + log_k -321.9443 + -delta_h +232.000 kcal/mol + -analytic 1.3643e+002 3.2714e-002 -2.5437e+004 -4.8787e+001 7.4165e+005 +# -Range: 0-300 + +# Glutamine, C5H10N2O3 + + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 + -llnl_gamma 3.0 + log_k +2.8622 + -delta_h +192.330 kcal/mol + -analytic 8.7755e+001 2.3462e-002 -2.1760e+004 -3.1651e+001 7.0288e+005 +# -Range: 0-300 + +# Glutarate, C5H6O4-2 + + 2.5000 CH3COOH = C5H6O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -9.7563 + -delta_h +224.140 kcal/mol + -analytic -1.3762e+002 -7.5681e-002 1.3347e+003 5.7954e+001 2.0867e+001 +# -Range: 0-300 + +# Glutaric_acid, C5H8O4 + + 2.5000 CH3COOH = C5H8O4 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -357.4964 + -delta_h +223.440 kcal/mol + -analytic -9.9184e+000 -1.0441e-002 -1.9203e+001 4.2761e+000 -2.9671e-001 +# -Range: 0-300 + +# Glycine, C2H5NO2 + + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NO2 + 1.0000 H2O + 1.5000 O2 + -llnl_gamma 3.0 + log_k -108.1715 + -delta_h +122.846 kcal/mol + -analytic -9.2863E+02 -1.5296E-01 -5.1446E+02 3.5064E+02 2.0391E-01 +# -Range: 0-300 + +# Glycolate, C2H3O3- + + 1.0000 C2H4O3 = C2H3O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8336 + -delta_h +154.700 kcal/mol + -analytic -9.9557e+001 -3.6800e-002 1.9551e+003 4.0462e+001 3.0537e+001 +# -Range: 0-300 + +# Glycolic_acid, C2H4O3 + + 2.0000 HCO3- + 2.0000 H+ = C2H4O3 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -117.3507 + -delta_h +154.890 kcal/mol + -analytic -1.0189E+03 -1.6160E-01 -5.1773E+02 3.8447E+02 1.7876E-01 +# -Range: 0-300 + +# H-Adipate, C6H9O4- + + 3.0000 CH3COOH = C6H9O4- + 1.0000 H+ + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 4.0 + log_k -4.4127 + -delta_h +227.130 kcal/mol + -analytic -5.8686e+001 -2.8724e-002 -1.0743e+004 2.3135e+001 -1.6761e+002 +# -Range: 0-300 + +# H-Azelate, C9H15O4- + + 4.5000 CH3COOH = C9H15O4- + 2.0000 O2 + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.5226 + -delta_h +240.970 kcal/mol + -analytic 2.2650e+002 2.5261e-002 -6.2618e+004 -8.1084e+001 1.3566e+006 +# -Range: 0-300 + +# H-Glutarate, C5H7O4- + + 2.5000 CH3COOH = C5H7O4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.3394 + -delta_h +223.570 kcal/mol + -analytic -4.0300e+001 -3.0858e-002 -9.3931e+001 1.7357e+001 -1.4538e+000 +# -Range: 0-300 + +# H-Malonate, C3H3O4- + + 1.5000 CH3COOH + 1.0000 O2 = C3H3O4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -2.8513 + -delta_h +207.850 kcal/mol + -analytic -5.6715e+000 -3.3611e-002 1.9552e+004 6.4983e+000 3.0509e+002 +# -Range: 0-300 + +# H-Oxalate, C2HO4- + + 1.5000 O2 + 1.0000 CH3COOH = C2HO4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -1.2703 + -delta_h +195.600 kcal/mol + -analytic 1.3266e+001 -3.3064e-002 2.8427e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +# H-Pimelate, C7H11O4- + + 3.5000 CH3COOH = C7H11O4- + 1.0000 H+ + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 4.0 + log_k -4.486 + -delta_h +234.040 kcal/mol + -analytic -7.7415e+001 -2.6046e-002 -2.0605e+004 2.8981e+001 -3.2150e+002 +# -Range: 0-300 + +# H-Sebacate, C10H17O4- + + 5.0000 CH3COOH = C10H17O4- + 2.5000 O2 + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.5446 + -delta_h +246.230 kcal/mol + -analytic -1.5704e+002 -1.8900e-002 -5.1105e+004 5.4466e+001 -7.9740e+002 +# -Range: 0-300 + +# H-Suberate, C8H13O4- + + 4.0000 CH3COOH = C8H13O4- + 1.5000 O2 + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.508 + -delta_h +238.130 kcal/mol + -analytic -1.0933e+002 -2.4139e-002 -3.0563e+004 3.9365e+001 -4.7687e+002 +# -Range: 0-300 + +# H-Succinate, C4H5O4- + + 2.0000 CH3COOH + 0.5000 O2 = C4H5O4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.2075 + -delta_h +217.350 kcal/mol + -analytic -3.0274e+001 -3.3174e-002 1.0329e+004 1.4429e+001 1.6118e+002 +# -Range: 0-300 + +# HO2-, HO2- + + 1.0000 H2O + 0.5000 O2 = HO2- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -28.3019 + -delta_h +38.320 kcal/mol + -analytic -4.1095e+001 -3.1617e-002 -7.2259e+003 1.8765e+001 -1.1274e+002 +# -Range: 0-300 + +# Heptanal, CH3(CH2)5CHO + + 2.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)5CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -733.0243 + -delta_h +77.010 kcal/mol + -analytic -4.4470e+001 -1.5235e-002 -2.8387e+003 1.5763e+001 -4.4282e+001 +# -Range: 0-300 + +# Heptanoate, C6H13COO- + + 3.5000 CH3COOH = C6H13COO- + 2.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8928 + -delta_h +145.620 kcal/mol + -analytic -2.3984e+002 -2.7315e-002 -4.6686e+004 8.5594e+001 -7.2843e+002 +# -Range: 0-300 + +# Heptanoic_acid, C6H13COOH + + 3.5000 CH3COOH = C6H13COOH + 2.5000 O2 + -llnl_gamma 3.0 + log_k -684.8753 + -delta_h +145.080 kcal/mol + -analytic 4.8292e+002 8.0059e-002 -8.7380e+004 -1.7349e+002 2.4625e+006 +# -Range: 0-300 + +# Hexanal, CH3(CH2)4CHO + + 2.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)4CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -623.3863 + -delta_h +72.650 kcal/mol + -analytic -3.3617e+001 -1.0435e-002 -4.8410e+003 1.1629e+001 -7.5530e+001 +# -Range: 0-300 + +# Hexanoate, C5H11COO- + + 3.0000 CH3COOH = C5H11COO- + 2.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8599 + -delta_h +139.870 kcal/mol + -analytic -2.1318e+002 -2.9283e-002 -3.6871e+004 7.6955e+001 -5.7527e+002 +# -Range: 0-300 + +# Hexanoic_acid, C5H11COOH + + 3.0000 CH3COOH = C5H11COOH + 2.0000 O2 + -llnl_gamma 3.0 + log_k -576.2928 + -delta_h +139.290 kcal/mol + -analytic 1.1076e+002 2.5510e-002 -5.4376e+004 -3.9703e+001 1.0632e+006 +# -Range: 0-300 + +# Isoleucine, C6H13NO2 + + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k +0.1466 + -delta_h +150.900 kcal/mol + -analytic -2.8273e+002 -1.9351e-003 -5.4209e+004 1.0027e+002 -8.4579e+002 +# -Range: 0-300 + +# K(But), K(CH3(CH2)2CO2) + + 1.0000 K+ + 1.0000 C3H7COOH = K(CH3(CH2)2CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8078 + -delta_h +187.401 kcal/mol + -analytic 1.3634e+001 -2.1745e-003 -3.9995e+003 -3.9841e+000 4.8796e+005 +# -Range: 0-300 + +# K(But)2-, K(CH3(CH2)2CO2)2- + + 2.0000 C3H7COOH + 1.0000 K+ = K(CH3(CH2)2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.9359 + -delta_h +316.310 kcal/mol + -analytic 5.5776e+001 -3.5589e-003 -1.2872e+004 -1.6024e+001 1.6171e+006 +# -Range: 0-300 + +# K(For), K(CHO2) + + 1.0000 K+ + 1.0000 HCOOH = K(CHO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7229 + -delta_h +161.151 kcal/mol + -analytic -2.4221e+000 -7.5713e-003 -6.7114e+002 1.2963e+000 -1.0472e+001 +# -Range: 0-300 + +# K(For)2-, K(CHO2)2- + + 2.0000 HCOOH + 1.0000 K+ = K(CHO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7757 + -delta_h +264.561 kcal/mol + -analytic -1.0611e+002 -3.9682e-002 2.1061e+003 4.1665e+001 3.2895e+001 +# -Range: 0-300 + +# K(Glyc), K(CH3OCO2) + + 1.0000 K+ + 1.0000 C2H4O3 = K(CH3OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.8036 + -delta_h +214.171 kcal/mol + -analytic 2.8123e+001 -1.9061e-003 -3.6027e+003 -9.1691e+000 3.0378e+005 +# -Range: 0-300 + +# K(Glyc)2-, K(CH3OCO2)2- + + 2.0000 C2H4O3 + 1.0000 K+ = K(CH3OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7471 + -delta_h +370.519 kcal/mol + -analytic -2.2646e+002 -4.8542e-002 6.8259e+003 8.4988e+001 1.0658e+002 +# -Range: 0-300 + +# K(Lac), K(CH3CH2OCO2) + + 1.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.8329 + -delta_h +223.541 kcal/mol + -analytic 1.4972e+001 -3.2999e-003 -3.4489e+003 -4.1956e+000 3.6756e+005 +# -Range: 0-300 + +# K(Lac)2-, K(CH3CH2OCO2)2- + + 2.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7955 + -delta_h +388.842 kcal/mol + -analytic 3.7819e+001 -9.5803e-003 -1.0074e+004 -9.1771e+000 1.2221e+006 +# -Range: 0-300 + +# K(Pent), K(CH3(CH2)3CO2) + + 1.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8371 + -delta_h +193.881 kcal/mol + -analytic 1.1271e+001 -4.4936e-004 -5.4272e+003 -2.5193e+000 7.5365e+005 +# -Range: 0-300 + +# K(Pent)2-, K(CH3(CH2)3CO2)2- + + 2.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.0041 + -delta_h +328.765 kcal/mol + -analytic 7.8715e+000 -1.1792e-003 -1.3479e+004 1.7870e+000 2.0708e+006 +# -Range: 0-300 + +# K(Prop), KCH3CH2CO2 + + 1.0000 C2H5COOH + 1.0000 K+ = KCH3CH2CO2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8664 + -delta_h +182.101 kcal/mol + -analytic 1.1437e+001 -2.2439e-003 -3.4860e+003 -3.4282e+000 4.0460e+005 +# -Range: 0-300 + +# K(Prop)2-, K(CH3CH2CO2)2- + + 2.0000 C2H5COOH + 1.0000 K+ = K(CH3CH2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.0429 + -delta_h +306.125 kcal/mol + -analytic 3.7431e+001 -9.1342e-003 -1.1368e+004 -9.1819e+000 1.4324e+006 +# -Range: 0-300 + +# La(But)+2, La(CH3(CH2)2CO2)+2 + + 1.0000 La+3 + 1.0000 C3H7COOH = La(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2078 + -delta_h +300.593 kcal/mol + -analytic -1.2213e+001 7.6865e-004 -2.3803e+003 4.5583e+000 5.7748e+005 +# -Range: 0-300 + +# La(But)2+, La(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 La+3 = La(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1758 + -delta_h +430.176 kcal/mol + -analytic -2.7187e+001 3.6155e-003 -5.1320e+003 9.9375e+000 1.2081e+006 +# -Range: 0-300 + +# La(For)+2, La(CHO2)+2 + + 1.0000 La+3 + 1.0000 HCOOH = La(CHO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.123 + -delta_h +274.343 kcal/mol + -analytic 2.4425e+000 -1.1728e-003 -9.7383e+002 -9.4604e-001 2.1308e+005 +# -Range: 0-300 + +# La(For)2+, La(CHO2)2+ + + 2.0000 HCOOH + 1.0000 La+3 = La(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.0163 + -delta_h +378.757 kcal/mol + -analytic 1.4193e+001 -2.4396e-003 -1.1566e+003 -6.0653e+000 2.1470e+005 +# -Range: 0-300 + +# La(Pent)+2, La(CH3(CH2)3CO2)+2 + + 1.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2371 + -delta_h +307.073 kcal/mol + -analytic -2.4830e+001 1.6328e-003 -3.1022e+003 9.5351e+000 7.9458e+005 +# -Range: 0-300 + +# La(Pent)2+, La(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2447 + -delta_h +442.418 kcal/mol + -analytic -4.1413e+001 9.3380e-003 -8.0438e+003 1.6147e+001 1.8186e+006 +# -Range: 0-300 + +# La(Prop)+2, La(CH3CH2CO2)+2 + + 1.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3764 + -delta_h +295.142 kcal/mol + -analytic -8.7100e+000 9.9977e-004 -2.3370e+003 3.2191e+000 5.2671e+005 +# -Range: 0-300 + +# La(Prop)2+, La(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.4829 + -delta_h +419.891 kcal/mol + -analytic -1.7985e+001 3.2712e-003 -4.8213e+003 6.3648e+000 1.0652e+006 +# -Range: 0-300 + +# Lactate, C3H5O3- + + 1.0000 C3H6O3 = C3H5O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8629 + -delta_h +164.070 kcal/mol + -analytic -8.2814e+001 -3.2149e-002 1.5440e+003 3.3680e+001 2.4117e+001 +# -Range: 0-300 + +# Lactic_acid, C3H6O3 + + 3.0000 HCO3- + 3.0000 H+ = C3H6O3 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -223.4996 + -delta_h +164.000 kcal/mol + -analytic -1.9621E+03 -3.2360E-01 -5.5305E+02 7.4225E+02 -2.0548E-01 +# -Range: 0-300 + +# Leucine, C6H13NO2 + + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k -541.723 + -delta_h +151.070 kcal/mol + -analytic 2.4561e+002 6.5239e-002 -8.6593e+004 -8.7114e+001 2.1100e+006 +# -Range: 0-300 + +# Leucylglycine, C8H16N2O3 + + 4.0000 C2H5NO2 + 1.0000 H2O = C8H16N2O3 + 3.0000 O2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k -652.321 + -delta_h +202.660 kcal/mol + -analytic -3.3759e+002 -5.6274e-003 -5.2689e+004 1.1979e+002 -8.2207e+002 +# -Range: 0-300 + +# Malonate, C3H2O4-2 + + 1.5000 CH3COOH + 1.0000 O2 = C3H2O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -2.8513 + -delta_h +207.850 kcal/mol + -analytic -9.9824e+001 -7.7578e-002 2.0986e+004 4.5594e+001 3.2750e+002 +# -Range: 0-300 + +# Malonic_acid, C3H4O4 + + 3.0000 HCO3- + 3.0000 H+ = C3H4O4 + 2.0000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -144.1431 + -delta_h +207.870 kcal/mol + -analytic -1.2631E+03 -1.9613E-01 -5.2873E+02 4.7649E+02 -3.1921E-02 +# -Range: 0-300 + +# Methanamine, CH3NH2 + + 0.5000 NH3 + 0.5000 C2H5NH2 = CH3NH2 + -llnl_gamma 3.0 + log_k -3.7248 + -delta_h +16.320 kcal/mol + -analytic 3.6212e+000 9.9672e-004 -1.2549e+003 -1.3879e+000 -1.9583e+001 +# -Range: 0-300 + +# Methanol, CH3OH + + 0.5000 H2O + 0.5000 C2H5OH = CH3OH + -llnl_gamma 3.0 + log_k -5.8339 + -delta_h +58.870 kcal/mol + -analytic 1.0292e+001 2.0369e-003 -2.3980e+003 -3.5121e+000 -3.7422e+001 +# -Range: 0-300 + +# Methionine, C5H11NO2S +2.5000 C2H5NO2 + 1.0000 HS- + 1.0000 H+ + 0.5000 H2O = C5H11NO2S + 1.7500 O2 + 1.5000 NH3 + -llnl_gamma 3.0 + log_k -499.7659 + -delta_h +177.600 kcal/mol + -analytic -8.0509e+001 3.4730e-002 -2.3107e+004 2.2907e+001 -3.6054e+002 +# -Range: 0-300 + +# Mg(Ala)+, Mg(C3H6NO2)+ + + 1.0000 Mg+2 + 1.0000 C3H7NO2 = Mg(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.4047 + -delta_h +231.745 kcal/mol + -analytic 3.2275e+000 3.8767e-003 -5.7267e+003 1.9424e-001 5.2913e+005 +# -Range: 0-300 + +# Mg(Ala)2, Mg(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Mg+2 = Mg(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -17.4998 + -delta_h +352.641 kcal/mol + -analytic -2.6461e+000 5.2729e-003 -1.2622e+004 4.5793e+000 1.2982e+006 +# -Range: 0-300 + +# Mg(But)+, Mg(CH3(CH2)2CO2)+ + + 1.0000 Mg+2 + 1.0000 C3H7COOH = Mg(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.2778 + -delta_h +240.741 kcal/mol + -analytic -2.1041e+000 1.4633e-003 -3.1485e+003 6.1810e-001 5.7229e+005 +# -Range: 0-300 + +# Mg(But)2, Mg(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Mg+2 = Mg(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.9654 + -delta_h +370.578 kcal/mol + -analytic -2.8906e+001 1.7817e-003 -6.7997e+003 1.0694e+001 1.4036e+006 +# -Range: 0-300 + +# Mg(For)+, Mg(CHO2)+ + + 1.0000 Mg+2 + 1.0000 HCOOH = Mg(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3229 + -delta_h +215.678 kcal/mol + -analytic -3.9514e+000 -2.8298e-003 -5.6302e+002 1.0614e+000 1.5474e+005 +# -Range: 0-300 + +# Mg(For)2, Mg(CHO2)2 + + 2.0000 HCOOH + 1.0000 Mg+2 = Mg(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2058 + -delta_h +321.177 kcal/mol + -analytic -1.9131e+001 -6.0693e-003 4.0785e+001 5.2661e+000 2.2927e+005 +# -Range: 0-300 + +# Mg(Gly)+, Mg(C2H4NO2)+ + + 1.0000 Mg+2 + 1.0000 C2H5NO2 = Mg(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -6.328 + -delta_h +225.174 kcal/mol + -analytic 2.0689e+001 7.1872e-003 -4.9739e+003 -6.9062e+000 4.1092e+005 +# -Range: 0-300 + +# Mg(Gly)2, Mg(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Mg+2 = Mg(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -13.0966 + -delta_h +340.003 kcal/mol + -analytic -2.1284e+000 6.2771e-003 -8.3120e+003 2.3697e+000 8.1724e+005 +# -Range: 0-300 + +# Mg(Glyc)+, Mg(CH3OCO2)+ + + 1.0000 Mg+2 + 1.0000 C2H4O3 = Mg(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5039 + -delta_h +266.450 kcal/mol + -analytic 4.1719e+000 4.8995e-004 -2.4071e+003 -1.0943e+000 3.5295e+005 +# -Range: 0-300 + +# Mg(Glyc)2, Mg(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Mg+2 = Mg(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3671 + -delta_h +424.040 kcal/mol + -analytic 1.1456e+001 1.9693e-003 -5.4799e+003 -3.5701e+000 8.7339e+005 +# -Range: 0-300 + +# Mg(Lac)+, Mg(CH3CH2OCO2)+ + + 1.0000 Mg+2 + 1.0000 C3H6O3 = Mg(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.493 + -delta_h +274.593 kcal/mol + -analytic -5.8138e+000 4.6550e-004 -2.3971e+003 2.7483e+000 3.9437e+005 +# -Range: 0-300 + +# Mg(Lac)2, Mg(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Mg+2 = Mg(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3356 + -delta_h +440.700 kcal/mol + -analytic -9.2240e+000 7.2412e-004 -6.4088e+003 5.1184e+000 1.1140e+006 +# -Range: 0-300 + +# Mg(Pent)+, Mg(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.5571 + -delta_h +246.880 kcal/mol + -analytic -2.6885e+001 6.6381e-004 -3.2502e+003 9.9565e+000 7.4821e+005 +# -Range: 0-300 + +# Mg(Pent)2, Mg(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.4844 + -delta_h +382.313 kcal/mol + -analytic -3.1213e+001 7.2244e-003 -1.0963e+004 1.3204e+001 2.1088e+006 +# -Range: 0-300 + +# Mg(Prop)+, Mg(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.1767 + -delta_h +235.660 kcal/mol + -analytic -1.5671e+001 -6.7187e-004 -2.0570e+003 5.4098e+000 4.6452e+005 +# -Range: 0-300 + +# Mg(Prop)2, Mg(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.7726 + -delta_h +360.889 kcal/mol + -analytic -1.3652e+001 3.8826e-003 -6.2937e+003 4.4524e+000 1.2312e+006 +# -Range: 0-300 + +# Mn(Ala)+, Mn(C3H6NO2)+ + + 1.0000 Mn+2 + 1.0000 C3H7NO2 = Mn(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -7.1248 + -delta_h +173.180 kcal/mol + -analytic -6.0922e+000 5.5095e-003 -4.5521e+003 3.1202e+000 4.3437e+005 +# -Range: 0-300 + +# Mn(Ala)2, Mn(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Mn+2 = Mn(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -14.6792 + -delta_h +294.245 kcal/mol + -analytic -5.0476e-001 5.7769e-003 -1.2737e+004 4.7857e+000 1.3339e+006 +# -Range: 0-300 + +# Mn(But)+, Mn(CH3(CH2)2CO2)+ + + 1.0000 Mn+2 + 1.0000 C3H7COOH = Mn(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6079 + -delta_h +181.344 kcal/mol + -analytic -1.6910e+001 1.9388e-003 -1.9552e+003 5.6484e+000 4.7316e+005 +# -Range: 0-300 + +# Mn(But)2, Mn(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Mn+2 = Mn(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7354 + -delta_h +310.012 kcal/mol + -analytic -1.8458e+001 3.5123e-003 -7.8343e+003 7.8894e+000 1.4636e+006 +# -Range: 0-300 + +# Mn(For)+, Mn(CHO2)+ + + 1.0000 Mn+2 + 1.0000 HCOOH = Mn(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.0532 + -delta_h +155.735 kcal/mol + -analytic -5.7235e+000 -8.3722e-004 -3.0900e+002 1.5086e+000 1.0934e+005 +# -Range: 0-300 + +# Mn(For)2, Mn(CHO2)2 + + 2.0000 HCOOH + 1.0000 Mn+2 = Mn(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.7162 + -delta_h +259.601 kcal/mol + -analytic 1.2827e+001 -1.4127e-003 -2.4571e+003 -5.2411e+000 3.6438e+005 +# -Range: 0-300 + +# Mn(Gly)+, Mn(C2H4NO2)+ + + 1.0000 Mn+2 + 1.0000 C2H5NO2 = Mn(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -6.1184 + -delta_h +165.803 kcal/mol + -analytic 1.2891e+001 8.7151e-003 -4.1826e+003 -4.5776e+000 3.3412e+005 +# -Range: 0-300 + +# Mn(Gly)2, Mn(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Mn+2 = Mn(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.9266 + -delta_h +278.847 kcal/mol + -analytic -8.9549e+000 5.6683e-003 -8.5407e+003 5.5548e+000 8.2286e+005 +# -Range: 0-300 + +# Mn(Glyc)+, Mn(CH3OCO2)+ + + 1.0000 Mn+2 + 1.0000 C2H4O3 = Mn(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2518 + -delta_h +208.594 kcal/mol + -analytic -7.3237e+000 7.7086e-004 -1.3628e+003 2.4657e+000 2.9532e+005 +# -Range: 0-300 + +# Mn(Glyc)2, Mn(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Mn+2 = Mn(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2373 + -delta_h +364.736 kcal/mol + -analytic -1.7505e+001 -1.6628e-003 -4.1763e+003 7.1162e+000 8.1623e+005 +# -Range: 0-300 + +# Mn(Lac)+, Mn(CH3CH2OCO2)+ + + 1.0000 Mn+2 + 1.0000 C3H6O3 = Mn(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.4328 + -delta_h +217.756 kcal/mol + -analytic -1.6464e+001 7.1558e-004 -1.2885e+003 5.7494e+000 3.4911e+005 +# -Range: 0-300 + +# Mn(Lac)2, Mn(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Mn+2 = Mn(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2256 + -delta_h +383.047 kcal/mol + -analytic -1.8030e+001 1.4926e-004 -5.9277e+003 8.0913e+000 1.1243e+006 +# -Range: 0-300 + +# Mn(Pent)+, Mn(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7669 + -delta_h +187.646 kcal/mol + -analytic -3.1330e+001 2.7885e-003 -2.5476e+003 1.1193e+001 6.7589e+005 +# -Range: 0-300 + +# Mn(Pent)2, Mn(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.044 + -delta_h +322.033 kcal/mol + -analytic -2.1011e+001 8.8159e-003 -1.1958e+004 1.0527e+001 2.1730e+006 +# -Range: 0-300 + +# Mn(Prop)+, Mn(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6167 + -delta_h +176.112 kcal/mol + -analytic -5.3912e+000 3.1110e-003 -2.3654e+003 1.4872e+000 4.5498e+005 +# -Range: 0-300 + +# Mn(Prop)2, Mn(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.753 + -delta_h +300.037 kcal/mol + -analytic -5.4193e+000 5.1920e-003 -7.3047e+003 2.4858e+000 1.2892e+006 +# -Range: 0-300 + +# Na(But), Na(CH3(CH2)2CO2) + + 1.0000 Na+ + 1.0000 C3H7COOH = Na(CH3(CH2)2CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.788 + -delta_h +185.529 kcal/mol + -analytic 1.1463e+001 -1.9756e-003 -3.8987e+003 -3.3969e+000 5.1852e+005 +# -Range: 0-300 + +# Na(But)2-, Na(CH3(CH2)2CO2)2- + + 2.0000 C3H7COOH + 1.0000 Na+ = Na(CH3(CH2)2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.8956 + -delta_h +315.475 kcal/mol + -analytic 2.9605e+001 -9.5353e-003 -1.2859e+004 -5.5837e+000 1.8051e+006 +# -Range: 0-300 + +# Na(For), Na(CHO2) + + 1.0000 Na+ + 1.0000 HCOOH = Na(CHO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7031 + -delta_h +159.279 kcal/mol + -analytic 1.9556e+001 -4.0171e-003 -1.9403e+003 -6.7907e+000 1.1139e+005 +# -Range: 0-300 + +# Na(For)2-, Na(CHO2)2- + + 2.0000 HCOOH + 1.0000 Na+ = Na(CHO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7362 + -delta_h +263.725 kcal/mol + -analytic -1.6907e+002 -4.9200e-002 4.7499e+003 6.4687e+001 7.4168e+001 +# -Range: 0-300 + +# Na(Glyc), Na(CH3OCO2) + + 1.0000 Na+ + 1.0000 C2H4O3 = Na(CH3OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7838 + -delta_h +212.299 kcal/mol + -analytic 6.5651e+000 -4.5298e-003 -2.4464e+003 -1.5701e+000 2.7550e+005 +# -Range: 0-300 + +# Na(Glyc)2-, Na(CH3OCO2)2- + + 2.0000 C2H4O3 + 1.0000 Na+ = Na(CH3OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7076 + -delta_h +369.684 kcal/mol + -analytic -2.9181e+002 -5.8674e-002 9.4836e+003 1.0904e+002 1.4807e+002 +# -Range: 0-300 + +# Na(Lac), Na(CH3CH2OCO2) + + 1.0000 Na+ + 1.0000 C3H6O3 = Na(CH3CH2OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.8131 + -delta_h +221.669 kcal/mol + -analytic -8.9871e+000 -6.2002e-003 -2.1368e+003 4.2449e+000 3.2856e+005 +# -Range: 0-300 + +# Na(Lac)2-, Na(CH3CH2OCO2)2- + + 2.0000 C3H6O3 + 1.0000 Na+ = Na(CH3CH2OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7559 + -delta_h +388.006 kcal/mol + -analytic 5.9524e+001 -8.7468e-003 -1.2721e+004 -1.5993e+001 1.5628e+006 +# -Range: 0-300 + +# Na(Pent), Na(CH3(CH2)3CO2) + + 1.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8173 + -delta_h +192.009 kcal/mol + -analytic 8.1540e+000 -4.2441e-004 -5.2875e+003 -1.5765e+000 7.8307e+005 +# -Range: 0-300 + +# Na(Pent)2-, Na(CH3(CH2)3CO2)2- + + 2.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.9645 + -delta_h +327.929 kcal/mol + -analytic 3.8577e+001 7.5820e-004 -1.6661e+004 -8.2211e+000 2.4438e+006 +# -Range: 0-300 + +# Na(Prop), Na(CH3CH2CO2) + + 1.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8466 + -delta_h +180.229 kcal/mol + -analytic 1.7028e+000 -3.1352e-003 -2.9697e+003 -1.0967e-001 4.1170e+005 +# -Range: 0-300 + +# Na(Prop)2-, Na(CH3CH2CO2)2- + + 2.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.0026 + -delta_h +305.289 kcal/mol + -analytic 6.6077e+001 -6.9347e-003 -1.4292e+004 -1.8630e+001 1.7811e+006 +# -Range: 0-300 + +# Ni(Ala)+, Ni(C3H6NO2)+ + + 1.0000 Ni+2 + 1.0000 C3H7NO2 = Ni(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.5249 + -delta_h +137.131 kcal/mol + -analytic 1.1604e+000 4.6374e-003 -4.1009e+003 7.4132e-001 4.3245e+005 +# -Range: 0-300 + +# Ni(Ala)2, Ni(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Ni+2 = Ni(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.2291 + -delta_h +262.972 kcal/mol + -analytic 3.1888e+001 9.4817e-003 -1.1655e+004 -8.0444e+000 1.2513e+006 +# -Range: 0-300 + +# Ni(But)+, Ni(CH3(CH2)2CO2)+ + + 1.0000 Ni+2 + 1.0000 C3H7COOH = Ni(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0676 + -delta_h +143.687 kcal/mol + -analytic -1.1210e+001 7.7237e-004 -1.8584e+003 3.5695e+000 4.7362e+005 +# -Range: 0-300 + +# Ni(But)2, Ni(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Ni+2 = Ni(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.7459 + -delta_h +274.625 kcal/mol + -analytic -3.4716e+000 4.8213e-003 -6.7033e+003 1.1666e+000 1.3261e+006 +# -Range: 0-300 + +# Ni(For)+, Ni(CHO2)+ + + 1.0000 Ni+2 + 1.0000 HCOOH = Ni(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8831 + -delta_h +117.573 kcal/mol + -analytic -4.4750e-001 -1.7720e-003 -2.1850e+002 -5.1560e-001 9.8346e+004 +# -Range: 0-300 + +# Ni(For)2, Ni(CHO2)2 + + 2.0000 HCOOH + 1.0000 Ni+2 = Ni(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.4061 + -delta_h +223.287 kcal/mol + -analytic -1.1886e+001 -5.7362e-003 6.8286e+002 2.3397e+000 9.9533e+004 +# -Range: 0-300 + +# Ni(Gly)+, Ni(C2H4NO2)+ + + 1.0000 Ni+2 + 1.0000 C2H5NO2 = Ni(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6482 + -delta_h +129.289 kcal/mol + -analytic -4.6499e+000 4.5579e-003 -2.3704e+003 1.9662e+000 2.4331e+005 +# -Range: 0-300 + +# Ni(Gly)2, Ni(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Ni+2 = Ni(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.5065 + -delta_h +246.055 kcal/mol + -analytic 7.2186e-001 5.9661e-003 -6.4762e+003 1.3110e+000 6.6544e+005 +# -Range: 0-300 + +# Ni(Glyc)+, Ni(CH3OCO2)+ + + 1.0000 Ni+2 + 1.0000 C2H4O3 = Ni(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.5738 + -delta_h +171.125 kcal/mol + -analytic -1.0297e+000 -1.2447e-004 -1.2044e+003 1.0906e-001 2.9085e+005 +# -Range: 0-300 + +# Ni(Glyc)2, Ni(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Ni+2 = Ni(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.657 + -delta_h +330.154 kcal/mol + -analytic -1.0354e+001 -1.4250e-003 -2.4189e+003 3.2017e+000 6.5173e+005 +# -Range: 0-300 + +# Ni(Lac)+, Ni(CH3CH2OCO2)+ + + 1.0000 Ni+2 + 1.0000 C3H6O3 = Ni(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2731 + -delta_h +179.581 kcal/mol + -analytic -5.3952e+000 3.0639e-004 -1.6023e+003 1.7361e+000 3.6640e+005 +# -Range: 0-300 + +# Ni(Lac)2, Ni(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Ni+2 = Ni(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.7961 + -delta_h +346.896 kcal/mol + -analytic 1.3452e+001 3.7748e-003 -5.8913e+003 -4.5655e+000 1.0409e+006 +# -Range: 0-300 + +# Ni(Pent)+, Ni(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.127 + -delta_h +150.126 kcal/mol + -analytic -1.8027e+001 2.5673e-003 -2.8802e+003 6.4190e+000 7.0514e+005 +# -Range: 0-300 + +# Ni(Pent)2, Ni(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.8741 + -delta_h +286.892 kcal/mol + -analytic -1.4118e+001 9.0210e-003 -1.0307e+004 6.7035e+000 2.0075e+006 +# -Range: 0-300 + +# Ni(Prop)+, Ni(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.4561 + -delta_h +137.936 kcal/mol + -analytic -7.2594e+000 1.0617e-003 -1.9069e+003 2.0708e+000 4.2443e+005 +# -Range: 0-300 + +# Ni(Prop)2, Ni(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.4532 + -delta_h +263.708 kcal/mol + -analytic -3.7965e+001 -1.2697e-004 -3.6918e+003 1.2846e+001 9.9382e+005 +# -Range: 0-300 + +# Nonanal, CH3(CH2)7CHO + + 3.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)7CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -949.8594 + -delta_h +89.060 kcal/mol + -analytic -6.6011e+001 -2.4799e-002 1.8885e+003 2.3966e+001 2.9487e+001 +# -Range: 0-300 + +# Nonanoate, C9H17O2- + + 4.5000 CH3COOH = C9H17O2- + 3.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.728 + -delta_h +156.990 kcal/mol + -analytic -2.9242e+002 -2.3233e-002 -6.6303e+004 1.0260e+002 -1.0345e+003 +# -Range: 0-300 + +# Nonanoic_acid, C9H18O2 + + 4.5000 CH3COOH = C9H18O2 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -902.1429 + -delta_h +156.530 kcal/mol + -analytic 7.6545e+002 1.2327e-001 -1.2782e+005 -2.7455e+002 3.7974e+006 +# -Range: 0-300 + +# Octanal, CH3(CH2)6CHO + + 3.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)6CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -841.0644 + -delta_h +83.550 kcal/mol + -analytic -5.5236e+001 -2.0015e-002 -3.6255e+002 1.9863e+001 -5.6412e+000 +# -Range: 0-300 + +# Octanoate, C7H15COO- + + 4.0000 CH3COOH = C7H15COO- + 3.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8965 + -delta_h +151.580 kcal/mol + -analytic -2.6026e+002 -2.5391e-002 -5.6736e+004 9.2101e+001 -8.8524e+002 +# -Range: 0-300 + +# Octanoic_acid, C7H15COOH + + 4.0000 CH3COOH = C7H15COOH + 3.0000 O2 + -llnl_gamma 3.0 + log_k -793.3332 + -delta_h +151.050 kcal/mol + -analytic -1.9247e+001 1.0829e-002 -7.1544e+004 7.6349e+000 1.0441e+006 +# -Range: 0-300 + +# Oxalate, C2O4-2 + + 1.5000 O2 + 1.0000 CH3COOH = C2O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -1.2703 + -delta_h +195.600 kcal/mol + -analytic -6.1367e+001 -6.7813e-002 2.9725e+004 3.0857e+001 4.6385e+002 +# -Range: 0-300 + +# Oxalic_acid, C2H2O4 + + 2.0000 HCO3- + 2.0000 H+ = C2H2O4 + 0.5000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -41.9377 + -delta_h +194.580 kcal/mol + -analytic -3.4531E+02 -3.8017E-02 -4.9420E+02 1.2783E+02 3.4954E-01 +# -Range: 0-300 + +# Pb(Ala)+, Pb(C3H6NO2)+ + + 1.0000 Pb+2 + 1.0000 C3H7NO2 = Pb(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.3649 + -delta_h +120.275 kcal/mol + -analytic -2.6624e+001 4.7189e-003 -2.0605e+003 9.9803e+000 1.8534e+005 +# -Range: 0-300 + +# Pb(Ala)2, Pb(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Pb+2 = Pb(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.4897 + -delta_h +239.191 kcal/mol + -analytic -9.5305e+000 7.6294e-006 -1.1822e+004 9.6291e+000 1.1454e+006 +# -Range: 0-300 + +# Pb(But)+, Pb(CH3(CH2)2CO2)+ + + 1.0000 Pb+2 + 1.0000 C3H7COOH = Pb(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0075 + -delta_h +126.856 kcal/mol + -analytic -2.1474e+001 2.8958e-003 -8.4396e+002 6.9308e+000 2.9372e+005 +# -Range: 0-300 + +# Pb(But)2, Pb(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Pb+2 = Pb(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.6359 + -delta_h +253.472 kcal/mol + -analytic 2.0254e+001 4.4997e-003 -9.9101e+003 -4.4607e+000 1.4291e+006 +# -Range: 0-300 + +# Pb(For)+, Pb(CHO2)+ + + 1.0000 Pb+2 + 1.0000 HCOOH = Pb(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8633 + -delta_h +100.688 kcal/mol + -analytic 6.0621e+000 1.9339e-003 -3.7110e+002 -2.9296e+000 -5.7925e+000 +# -Range: 0-300 + +# Pb(For)2, Pb(CHO2)2 + + 2.0000 HCOOH + 1.0000 Pb+2 = Pb(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.3658 + -delta_h +202.038 kcal/mol + -analytic 2.6259e+001 -4.0425e-003 -3.3586e+003 -8.4717e+000 2.5027e+005 +# -Range: 0-300 + +# Pb(Gly)+, Pb(C2H4NO2)+ + + 1.0000 Pb+2 + 1.0000 C2H5NO2 = Pb(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3086 + -delta_h +112.312 kcal/mol + -analytic -1.8673e+001 6.5915e-003 -1.1000e+003 6.3328e+000 3.8522e+004 +# -Range: 0-300 + +# Pb(Gly)2, Pb(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Pb+2 = Pb(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.6968 + -delta_h +222.992 kcal/mol + -analytic 8.2909e+000 3.4522e-003 -9.2596e+003 1.1906e+000 7.2077e+005 +# -Range: 0-300 + +# Pb(Glyc)+, Pb(CH3OCO2)+ + + 1.0000 Pb+2 + 1.0000 C2H4O3 = Pb(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.5335 + -delta_h +154.267 kcal/mol + -analytic -1.4773e+001 6.3698e-004 -2.3399e+002 5.0111e+000 1.2864e+005 +# -Range: 0-300 + +# Pb(Glyc)2, Pb(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Pb+2 = Pb(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.5873 + -delta_h +308.946 kcal/mol + -analytic 1.1096e+001 -3.0559e-003 -5.7676e+003 -1.2814e+000 7.7865e+005 +# -Range: 0-300 + +# Pb(Lac)+, Pb(CH3CH2OCO2)+ + + 1.0000 Pb+2 + 1.0000 C3H6O3 = Pb(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.5833 + -delta_h +163.610 kcal/mol + -analytic -1.3871e+001 2.6871e-003 -5.0054e+002 4.4527e+000 1.9242e+005 +# -Range: 0-300 + +# Pb(Lac)2, Pb(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Pb+2 = Pb(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.676 + -delta_h +327.120 kcal/mol + -analytic -4.4899e+000 -2.4870e-003 -6.4849e+003 4.8300e+000 1.0115e+006 +# -Range: 0-300 + +# Pb(Pent)+, Pb(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0471 + -delta_h +133.322 kcal/mol + -analytic -2.4746e+001 5.6511e-003 -1.9305e+003 8.3485e+000 5.2061e+005 +# -Range: 0-300 + +# Pb(Pent)2, Pb(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.7246 + -delta_h +265.793 kcal/mol + -analytic -2.7005e+001 3.4894e-003 -1.1468e+004 1.4273e+001 1.9937e+006 +# -Range: 0-300 + +# Pb(Prop)+, Pb(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5567 + -delta_h +122.252 kcal/mol + -analytic -1.6614e+001 2.8882e-003 -8.1215e+002 5.2485e+000 2.6253e+005 +# -Range: 0-300 + +# Pb(Prop)2, Pb(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1631 + -delta_h +244.164 kcal/mol + -analytic -8.3280e+000 2.5204e-004 -6.9233e+003 5.1398e+000 1.1223e+006 +# -Range: 0-300 + +# Pentanal, CH3(CH2)3CHO + + 1.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)3CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -514.6206 + -delta_h +67.100 kcal/mol + -analytic -2.2868e+001 -5.6572e-003 -7.1000e+003 7.5357e+000 -1.1078e+002 +# -Range: 0-300 + +# Pentanoate, C4H9COO- + + 1.0000 C4H9COOH = C4H9COO- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8452 + -delta_h +134.380 kcal/mol + -analytic -7.1959e+001 -2.5255e-002 1.5595e+003 2.8045e+001 2.4355e+001 +# -Range: 0-300 + +# Pentanoic_acid, C4H9COOH + + 5.0000 HCO3- + 5.0000 H+ = C4H9COOH + 6.5000 O2 + -llnl_gamma 3.0 + log_k -467.5638 + -delta_h +133.690 kcal/mol + -analytic -4.1508E+03 -7.0450E-01 -6.2821E+02 1.5740E+03 -6.3823E-01 +# -Range: 0-300 + +# Phenol, C6H5OH + + 6.0000 HCO3- + 6.0000 H+ = C6H5OH + 7.0000 O2 + 3.0000 H2O + -llnl_gamma 3.0 + log_k -503.3718 + -delta_h +36.640 kcal/mol + -analytic -4.4638E+03 -7.4406E-01 -6.3959E+02 1.6908E+03 -7.2665E-01 +# -Range: 0-300 + +# Phenylalanine, C9H11NO2 + + 4.5000 C2H5NO2 = C9H11NO2 + 3.5000 NH3 + 3.2500 O2 + 0.5000 H2O + -llnl_gamma 3.0 + log_k -715.0646 + -delta_h +110.080 kcal/mol + -analytic 4.3141e+002 9.9794e-002 -1.0397e+005 -1.5181e+002 3.1041e+006 +# -Range: 0-300 + +# Pimelate, C7H10O4-2 + + 3.5000 CH3COOH = C7H10O4-2 + 2.0000 H+ + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 4.0 + log_k -4.486 + -delta_h +234.040 kcal/mol + -analytic -1.8597e+002 -7.3478e-002 -1.8772e+004 7.3883e+001 -2.9286e+002 +# -Range: 0-300 + +# Pimelic_acid, C7H12O4 + + 3.5000 CH3COOH = C7H12O4 + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k -575.0718 + -delta_h +253.720 kcal/mol + -analytic -8.7817e+001 -1.7044e-002 -1.9448e+004 3.2348e+001 -3.0344e+002 +# -Range: 0-300 + +# Propanal, CH3CH2CHO + + 1.0000 CH3COOH + 0.5000 C2H4 = CH3CH2CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -296.0849 + -delta_h +57.360 kcal/mol + -analytic -1.2713e+000 3.9198e-003 -1.1322e+004 -6.8971e-001 -1.7667e+002 +# -Range: 0-300 + +# Propane, C3H8 + + 1.5000 C2H6 + 0.2500 O2 = C3H8 + 0.5000 H2O + -llnl_gamma 3.0 + log_k -363.0881 + -delta_h +30.490 kcal/mol + -analytic -6.4646e+001 -1.3427e-002 9.8352e+003 2.3379e+001 -3.1351e+005 +# -Range: 0-300 + +#C7H8 from J.Thom + CH4 + C6H6 = C7H8 + H2 + -llnl_gamma 3.0 + log_k -7.82476 + -analytic -6.78979e1 -1.31838e-2 -1.34773e0 2.58679e1 9.83945e-1 +# -Range: 0-300 + +# Propanoate, C2H5COO- + + 1.0000 C2H5COOH = C2H5COO- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8892 + -delta_h +122.630 kcal/mol + -analytic -9.5201e+001 -3.2154e-002 2.0655e+003 3.7566e+001 3.2258e+001 +# -Range: 0-300 + +# C2H5COOH, C2H5COOH + + 3.0000 HCO3- + 3.0000 H+ = C2H5COOH + 3.5000 O2 + -llnl_gamma 3.0 + log_k -250.1276 + -delta_h +122.470 kcal/mol + -analytic -2.2143E+03 -3.6918E-01 -5.6115E+02 8.3892E+02 -1.6485E-01 +# -Range: 0-300 + +# Sebacate, C10H16O4-2 + + 5.0000 CH3COOH = C10H16O4-2 + 2.5000 O2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.5446 + -delta_h +246.230 kcal/mol + -analytic -2.7931e+002 -6.9587e-002 -4.8910e+004 1.0481e+002 -7.6312e+002 +# -Range: 0-300 + +# Sebacic_acid, C10H18O4 + + 5.0000 CH3COOH = C10H18O4 + 2.5000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -904.7629 + -delta_h +246.000 kcal/mol + -analytic -2.2715e+002 -2.7047e-002 -4.8330e+004 8.1858e+001 -7.5408e+002 +# -Range: 0-300 + +# Serine, C3H7NO3 + + 1.5000 C2H5NO2 + 0.5000 H2O = C3H7NO3 + 0.5000 NH3 + 0.2500 O2 + -llnl_gamma 3.0 + log_k -189.3549 + -delta_h +170.800 kcal/mol + -analytic -3.4133e+001 -7.9911e-005 -6.6066e+003 1.1810e+001 -1.0308e+002 +# -Range: 0-300 + +# Sr(Ala)+, Sr(C3H6NO2)+ + + 1.0000 Sr+2 + 1.0000 C3H7NO2 = Sr(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.6244 + -delta_h +247.624 kcal/mol + -analytic -1.5372e-001 6.3659e-003 -5.3387e+003 9.4940e-001 3.7366e+005 +# -Range: 0-300 + +# Sr(Ala)2, Sr(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Sr+2 = Sr(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -19.7391 + -delta_h +363.933 kcal/mol + -analytic 2.2701e+001 5.7649e-003 -1.5582e+004 -2.6780e+000 1.3116e+006 +# -Range: 0-300 + +# Sr(But)+, Sr(CH3(CH2)2CO2)+ + + 1.0000 Sr+2 + 1.0000 C3H7COOH = Sr(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.6876 + -delta_h +257.725 kcal/mol + -analytic 3.9063e+000 4.6099e-003 -3.2349e+003 -1.7801e+000 4.7152e+005 +# -Range: 0-300 + +# Sr(But)2, Sr(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Sr+2 = Sr(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.716 + -delta_h +383.903 kcal/mol + -analytic -7.5798e+000 1.7956e-003 -9.0604e+003 4.8509e+000 1.3997e+006 +# -Range: 0-300 + +# Sr(For)+, Sr(CHO2)+ + + 1.0000 Sr+2 + 1.0000 HCOOH = Sr(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3632 + -delta_h +233.167 kcal/mol + -analytic -7.7187e+000 -1.6025e-003 -1.4308e+002 2.3659e+000 4.1368e+004 +# -Range: 0-300 + +# Sr(For)2, Sr(CHO2)2 + + 2.0000 HCOOH + 1.0000 Sr+2 = Sr(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2857 + -delta_h +335.415 kcal/mol + -analytic 1.2568e+001 -4.6580e-003 -2.6237e+003 -4.2863e+000 2.6225e+005 +# -Range: 0-300 + +# Sr(Gly)+, Sr(C2H4NO2)+ + + 1.0000 Sr+2 + 1.0000 C2H5NO2 = Sr(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.8283 + -delta_h +239.307 kcal/mol + -analytic 2.8102e+000 7.4407e-003 -4.2138e+003 -8.6544e-001 2.1596e+005 +# -Range: 0-300 + +# Sr(Gly)2, Sr(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Sr+2 = Sr(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -18.1764 + -delta_h +347.420 kcal/mol + -analytic -2.8343e+001 -5.5578e-004 -9.2508e+003 1.3694e+001 6.6583e+005 +# -Range: 0-300 + +# Sr(Glyc)+, Sr(CH3OCO2)+ + + 1.0000 Sr+2 + 1.0000 C2H4O3 = Sr(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5237 + -delta_h +286.078 kcal/mol + -analytic -6.4133e+000 5.4199e-004 -1.3135e+003 2.2348e+000 2.3242e+005 +# -Range: 0-300 + +# Sr(Glyc)2, Sr(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Sr+2 = Sr(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3971 + -delta_h +441.109 kcal/mol + -analytic 1.3286e+001 -5.0599e-004 -5.9522e+003 -3.1148e+000 8.1395e+005 +# -Range: 0-300 + +# Sr(Lac)+, Sr(CH3CH2OCO2)+ + + 1.0000 Sr+2 + 1.0000 C3H6O3 = Sr(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.8829 + -delta_h +295.697 kcal/mol + -analytic -4.0445e+000 1.9255e-003 -1.8712e+003 1.2700e+000 3.3209e+005 +# -Range: 0-300 + +# Sr(Lac)2, Sr(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Sr+2 = Sr(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0561 + -delta_h +459.421 kcal/mol + -analytic -1.4468e+001 -2.5097e-003 -6.2399e+003 7.4467e+000 1.0390e+006 +# -Range: 0-300 + +# Sr(Pent)+, Sr(CH3(CH2)3CO2)+ + Sr+2 + 1.0000 C4H9COOH = Sr(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0475 + -delta_h +263.755 kcal/mol + -analytic -1.6735e+001 4.7533e-003 -3.4901e+003 5.9457e+000 6.4784e+005 +# -Range: 0-300 + +# Sr(Pent)2, Sr(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Sr+2 = Sr(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.3845 + -delta_h +395.432 kcal/mol + -analytic -2.1107e+001 5.6147e-003 -1.2655e+004 1.1415e+001 2.0705e+006 +# -Range: 0-300 + +# Sr(Prop)+, Sr(CH3CH2CO2)+ + Sr+2 + 1.0000 C2H5COOH = Sr(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.6568 + -delta_h +252.548 kcal/mol + -analytic -6.6891e+000 2.5586e-003 -2.4244e+003 2.0550e+000 3.8526e+005 +# -Range: 0-300 + +# Sr(Prop)2, Sr(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Sr+2 = Sr(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.653 + -delta_h +374.036 kcal/mol + -analytic -1.7427e+001 2.9439e-004 -7.2086e+003 7.6682e+000 1.1487e+006 +# -Range: 0-300 + +# Suberate, C8H12O4-2 + + 4.0000 CH3COOH = C8H12O4-2 + 2.0000 H+ + 1.5000 O2 + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.508 + -delta_h +238.130 kcal/mol + -analytic -2.2072e+002 -7.2265e-002 -2.8694e+004 8.5459e+001 -4.4768e+002 +# -Range: 0-300 + +# Suberic_acid, C8H14O4 + + 4.0000 CH3COOH = C8H14O4 + 1.5000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -685.0983 + -delta_h +237.760 kcal/mol + -analytic 3.0275e+002 3.8350e-002 -5.4760e+004 -1.0730e+002 1.5882e+006 +# -Range: 0-300 + +# Succinate, C4H4O4-2 + + 2.0000 CH3COOH + 0.5000 O2 = C4H4O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.2075 + -delta_h +217.350 kcal/mol + -analytic -1.2187e+002 -7.6672e-002 1.1465e+004 5.2865e+001 1.7894e+002 +# -Range: 0-300 + +# Succinic_acid, C4H6O4 + + 4.0000 HCO3- + 4.0000 H+ = C4H6O4 + 1.0000 H2O + 3.5000 O2 + -llnl_gamma 3.0 + log_k -249.5736 + -delta_h +218.000 kcal/mol + -analytic -2.2145E+03 -3.6471E-01 -5.6115E+02 8.3864E+02 -1.6486E-01 +# -Range: 0-300 + +# Threonine, C4H9NO3 + + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO3 + 1.0000 NH3 + 1.0000 O2 + -llnl_gamma 3.0 + log_k -298.0694 + -delta_h +179.100 kcal/mol + -analytic -1.0140e+002 6.4713e-004 -2.0508e+004 3.5679e+001 -3.1999e+002 +# -Range: 0-300 + +# Toluene, C6H5CH3 + + 7.0000 HCO3- + 7.0000 H+ = C6H5CH3 + 9.0000 O2 + 3.0000 H2O + -llnl_gamma 3.0 + log_k -643.4017 + -delta_h -3.28 kcal/mol + -analytic -5.7062E+03 -9.5845E-01 -6.8381E+02 2.1621E+03 -1.1553E+00 +# -Range: 0-300 + +# Tryptophan, C11H12N2O2 + + 5.5000 C2H5NO2 = C11H12N2O2 + 3.5000 NH3 + 3.2500 O2 + 2.5000 H2O + -llnl_gamma 3.0 + log_k -821.6547 + -delta_h +97.800 kcal/mol + -analytic 2.0110e+002 6.4379e-002 -9.2769e+004 -6.7930e+001 2.8656e+006 +# -Range: 0-300 + +# Tyrosine, C9H11NO3 + + 4.5000 C2H5NO2 = C9H11NO3 + 3.5000 NH3 + 2.7500 O2 + 0.5000 H2O + -llnl_gamma 3.0 + log_k -685.9078 + -delta_h +157.400 kcal/mol + -analytic 8.1097e+001 4.1846e-002 -7.3858e+004 -2.6230e+001 1.7718e+006 +# -Range: 0-300 + +# Undecanoate, C11H21O2- + + 5.5000 CH3COOH = C11H21O2- + 4.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.9258 + -delta_h +168.370 kcal/mol + -analytic -3.4192e+002 -1.8413e-002 -8.6143e+004 1.1839e+002 -1.3441e+003 +# -Range: 0-300 + +# Undecanoic_acid, C11H22O2 + + 5.5000 CH3COOH = C11H22O2 + 4.5000 O2 + -llnl_gamma 3.0 + log_k -1119.4911 + -delta_h +167.870 kcal/mol + -analytic -3.8607e+002 -2.5829e-002 -8.4510e+004 1.3690e+002 -1.3186e+003 +# -Range: 0-300 + +# Urea, (NH2)2CO + + 2.0000 NH3 + 1.0000 HCO3- + 1.0000 H+ = (NH2)2CO + 2.0000 H2O + -llnl_gamma 3.0 + log_k -NH3(aq) + -delta_h +48.720 kcal/mol + -analytic 1.0904e+002 3.5979e-002 -6.9287e+002 -4.4776e+001 -1.0844e+001 +# -Range: 0-300 + +# Valine, C5H11NO2 + + 2.5000 C2H5NO2 + 1.5000 H2O = C5H11NO2 + 2.2500 O2 + 1.5000 NH3 + -llnl_gamma 3.0 + log_k +8.7263 + -delta_h +147.300 kcal/mol + -analytic 3.7382e+001 2.7415e-002 -5.6188e+004 -1.2674e+001 1.1178e+006 +# -Range: 0-300 + +# Yb(But)+2, Yb(CH3(CH2)2CO2)+2 + + 1.0000 Yb+3 + 1.0000 C3H7COOH = Yb(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1382 + -delta_h +291.999 kcal/mol + -analytic -1.2860e+001 1.7057e-003 -2.0611e+003 4.3737e+000 5.6186e+005 +# -Range: 0-300 + +# Yb(But)2+, Yb(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 Yb+3 = Yb(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.046 + -delta_h +422.417 kcal/mol + -analytic -2.4830e+001 4.6045e-003 -5.0416e+003 8.6785e+000 1.2339e+006 +# -Range: 0-300 + +# Yb(For)+2, Yb(CHO2)+2 + + 1.0000 Yb+3 + 1.0000 HCOOH = Yb(CHO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.0533 + -delta_h +265.749 kcal/mol + -analytic -4.3955e+000 -1.0863e-003 -2.9561e+002 1.0868e+000 1.7552e+005 +# -Range: 0-300 + +# Yb(For)2+, Yb(CHO2)2+ + + 2.0000 HCOOH + 1.0000 Yb+3 = Yb(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -2.8858 + -delta_h +370.998 kcal/mol + -analytic 1.6276e+000 -3.1580e-003 -1.1548e+002 -2.0889e+000 1.7727e+005 +# -Range: 0-300 + +# Yb(Pent)+2, Yb(CH3(CH2)3CO2)+2 + Yb+3 + 1.0000 C4H9COOH = Yb(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1675 + -delta_h +298.479 kcal/mol + -analytic -2.3047e+001 2.8250e-003 -2.9411e+003 8.5036e+000 7.8951e+005 +# -Range: 0-300 + +# Yb(Pent)2+, Yb(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 Yb+3 = Yb(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1142 + -delta_h +434.659 kcal/mol + -analytic -5.2700e+001 8.2187e-003 -7.2378e+003 1.9860e+001 1.8060e+006 +# -Range: 0-300 + +# Yb(Prop)+2, Yb(CH3CH2CO2)+2 + Yb+3 + 1.0000 C2H5COOH = Yb(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3266 + -delta_h +286.522 kcal/mol + -analytic -6.7242e+000 2.3108e-003 -2.1680e+003 2.0842e+000 5.1913e+005 +# -Range: 0-300 + +# Yb(Prop)2+, Yb(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 Yb+3 = Yb(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3927 + -delta_h +412.078 kcal/mol + -analytic -3.8113e+001 1.3154e-003 -3.4162e+003 1.3121e+001 1.0092e+006 +# -Range: 0-300 + +# Zn(Ala)+, Zn(C3H6NO2)+ + + 1.0000 Zn+2 + 1.0000 C3H7NO2 = Zn(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.4147 + -delta_h +161.048 kcal/mol + -analytic 1.2672e+001 6.7980e-003 -5.1247e+003 -3.5266e+000 5.1686e+005 +# -Range: 0-300 + +# Zn(Ala)2, Zn(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Zn+2 = Zn(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -11.4994 + -delta_h +283.389 kcal/mol + -analytic 4.4585e+001 1.2039e-002 -1.3805e+004 -1.1865e+001 1.4233e+006 +# -Range: 0-300 + +# Zn(But)+, Zn(CH3(CH2)2CO2)+ + + 1.0000 Zn+2 + 1.0000 C3H7COOH = Zn(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3682 + -delta_h +166.539 kcal/mol + -analytic -1.6276e+001 9.6461e-004 -1.8810e+003 5.4462e+000 4.8622e+005 +# -Range: 0-300 + +# Zn(But)2, Zn(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Zn+2 = Zn(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.2956 + -delta_h +296.560 kcal/mol + -analytic -1.3591e+001 4.2586e-003 -7.2513e+003 5.4031e+000 1.4233e+006 +# -Range: 0-300 + +# Zn(For)+, Zn(CHO2)+ + + 1.0000 Zn+2 + 1.0000 HCOOH = Zn(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9828 + -delta_h +140.698 kcal/mol + -analytic -1.1156e+001 -2.5823e-003 7.3093e+001 3.4639e+000 1.0064e+005 +# -Range: 0-300 + +# Zn(For)2, Zn(CHO2)2 + + 2.0000 HCOOH + 1.0000 Zn+2 = Zn(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.5857 + -delta_h +245.726 kcal/mol + -analytic -7.1074e-001 -3.3021e-003 -9.4938e+002 -1.0872e+000 2.6619e+005 +# -Range: 0-300 + +# Zn(Gly)+, Zn(C2H4NO2)+ + + 1.0000 Zn+2 + 1.0000 C2H5NO2 = Zn(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.398 + -delta_h +151.609 kcal/mol + -analytic 1.4690e+000 6.2605e-003 -3.1652e+003 -1.7705e-001 2.9610e+005 +# -Range: 0-300 + +# Zn(Gly)2, Zn(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Zn+2 = Zn(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.7468 + -delta_h +267.408 kcal/mol + -analytic -6.7271e+000 5.7103e-003 -7.3518e+003 4.5306e+000 7.7709e+005 +# -Range: 0-300 + +# Zn(Glyc)+, Zn(CH3OCO2)+ + + 1.0000 Zn+2 + 1.0000 C2H4O3 = Zn(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.4536 + -delta_h +194.550 kcal/mol + -analytic -1.1705e+001 -8.4917e-004 -8.2775e+002 4.0500e+000 2.9059e+005 +# -Range: 0-300 + +# Zn(Glyc)2, Zn(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Zn+2 = Zn(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.4371 + -delta_h +353.139 kcal/mol + -analytic 6.2982e-001 9.5823e-004 -3.9294e+003 -1.4746e-001 8.1885e+005 +# -Range: 0-300 + +# Zn(Lac)+, Zn(CH3CH2OCO2)+ + + 1.0000 Zn+2 + 1.0000 C3H6O3 = Zn(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.6632 + -delta_h +200.064 kcal/mol + -analytic -1.2294e+001 1.2442e-003 -1.5665e+003 4.7943e+000 3.2586e+005 +# -Range: 0-300 + +# Zn(Lac)2, Zn(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Zn+2 = Zn(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.9758 + -delta_h +364.728 kcal/mol + -analytic 3.8951e+000 2.6835e-003 -7.1188e+003 1.0404e+000 1.1253e+006 +# -Range: 0-300 + +# Zn(Pent)+, Zn(CH3(CH2)3CO2)+ + Zn+2 + 1.0000 C4H9COOH = Zn(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.4869 + -delta_h +172.896 kcal/mol + -analytic -1.1325e+001 4.3921e-003 -3.5920e+003 4.0708e+000 7.5781e+005 +# -Range: 0-300 + +# Zn(Pent)2, Zn(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Zn+2 = Zn(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.5243 + -delta_h +308.690 kcal/mol + -analytic -1.2210e+001 1.0120e-002 -1.1570e+004 6.6228e+000 2.1453e+006 +# -Range: 0-300 + +# Zn(Prop)+, Zn(CH3CH2CO2)+ + Zn+2 + 1.0000 C2H5COOH = Zn(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6467 + -delta_h +160.939 kcal/mol + -analytic -1.2581e+001 1.0699e-003 -1.9249e+003 4.0899e+000 4.4167e+005 +# -Range: 0-300 + +# Zn(Prop)2, Zn(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Zn+2 = Zn(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.8029 + -delta_h +285.915 kcal/mol + -analytic 5.0990e+000 6.7118e-003 -7.1926e+003 -2.0259e+000 1.2684e+006 +# -Range: 0-300 + +# a-Aminobutyric_acid, C4H9NO2 + + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO2 + 1.5000 O2 + 1.0000 NH3 + -llnl_gamma 3.0 + log_k +8.5576 + -delta_h +138.180 kcal/mol + -analytic -1.4296e+002 -5.6984e-004 -2.6712e+004 5.0706e+001 -4.1677e+002 +# -Range: 0-300 + +# m-Toluate, C8H7O2- + + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 + -llnl_gamma 4.0 + log_k -1.9205 + -delta_h +95.350 kcal/mol + -analytic -2.1064e+002 -3.7768e-002 -1.3591e+004 7.7265e+001 -2.1201e+002 +# -Range: 0-300 + +# m-Toluic_acid, C8H8O2 + + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k +2.3383 + -delta_h +95.450 kcal/mol + -analytic -3.8131e+000 4.7688e-003 -2.3805e+004 1.3041e+000 6.1998e+005 +# -Range: 0-300 + +# n-Butane, C4H10 + + 2.0000 C2H6 + 0.5000 O2 = C4H10 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -471.7285 + -delta_h +36.230 kcal/mol + -analytic -4.4434e+001 -1.4522e-002 1.4959e+004 1.6121e+001 -3.5819e+005 +# -Range: 0-300 + +# n-Butylbenzene, C6H5C4H9 +# + 6.0000 H2O + 5.0000 C6H6 = C6H5C4H9 + 3.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2907.6453 +# -delta_h +14.430 kcal/mol +# -analytic 6.8560e+002 1.2459e-001 -1.0249e+005 -2.5284e+002 2.3594e+006 +# -Range: 0-300 + +# n-Heptane, C7H16 + + 3.5000 C2H6 + 1.2500 O2 = C7H16 + 2.5000 H2O + -llnl_gamma 3.0 + log_k -797.97 + -delta_h +52.950 kcal/mol + -analytic 1.3006e+002 -5.8965e-003 2.2874e+004 -4.5370e+001 3.5689e+002 +# -Range: 0-300 + +# n-Heptylbenzene, C6H5C7H15 +# + 10.5000 H2O + 6.5000 C6H6 = C6H5C7H15 + 5.2500 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -3886.5811 +# -delta_h +31.090 kcal/mol +# -analytic -5.4784e+001 4.5194e-002 -1.1072e+005 8.0680e+000 -1.7277e+003 +# -Range: 0-300 + +# n-Hexane, C6H14 + + 3.0000 C2H6 + 1.0000 O2 = C6H14 + 2.0000 H2O + -llnl_gamma 3.0 + log_k -689.2922 + -delta_h +47.400 kcal/mol + -analytic -8.0362e+001 -2.8468e-002 2.9412e+004 2.9224e+001 -7.0316e+005 +# -Range: 0-300 + +# n-Hexylbenzene, C6H5C6H13 + + 3.0000 H2O + 2.0000 C6H6 = C6H5C6H13 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -1186.7026 + -delta_h +25.590 kcal/mol + -analytic 3.5759e+002 6.3935e-002 -5.2899e+004 -1.3148e+002 1.2819e+006 +# -Range: 0-300 + +# n-Octane, C8H18 + + 4.0000 C2H6 + 1.5000 O2 = C8H18 + 3.0000 H2O + -llnl_gamma 3.0 + log_k -906.6918 + -delta_h +59.410 kcal/mol + -analytic -1.4173e+002 -4.6447e-002 4.5236e+004 5.1540e+001 -1.1006e+006 +# -Range: 0-300 + +# n-Octylbenzene, C6H5C8H17 +# + 12.0000 H2O + 7.0000 C6H6 = C6H5C8H17 + 6.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -4212.6143 +# -delta_h +36.760 kcal/mol +# -analytic 1.2934e+003 2.4001e-001 -2.0402e+005 -4.7773e+002 4.5749e+006 +# -Range: 0-300 + +# n-Pentane, C5H12 + + 2.5000 C2H6 + 0.7500 O2 = C5H12 + 1.5000 H2O + -llnl_gamma 3.0 + log_k -580.4385 + -delta_h +41.560 kcal/mol + -analytic 8.4526e+000 -1.1432e-002 1.8295e+004 -2.8367e+000 -3.1818e+005 +# -Range: 0-300 + +# n-Pentylbenzene, C6H5C5H11 +# + 7.5000 H2O + 5.5000 C6H6 = C6H5C5H11 + 3.7500 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -3233.7886 +# -delta_h +19.750 kcal/mol +# -analytic 2.9887e+002 7.2990e-002 -9.9228e+004 -1.1348e+002 1.3767e+006 +# -Range: 0-300 + +# n-Propylbenzene, C6H5C3H7 + + 1.5000 H2O + 1.5000 C6H6 = C6H5C3H7 + 0.7500 O2 + -llnl_gamma 3.0 + log_k -860.618 + -delta_h +8.630 kcal/mol + -analytic -4.3768e+000 6.3937e-003 -1.5469e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +# o-Toluate, C8H7O2- + + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 + -llnl_gamma 4.0 + log_k -3.9069 + -delta_h +94.070 kcal/mol + -analytic -2.2819e+002 -3.9422e-002 -1.3238e+004 8.3275e+001 -2.0650e+002 +# -Range: 0-300 + +# o-Toluic_acid, C8H8O2 + + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k -642.3493 + -delta_h +92.640 kcal/mol + -analytic 8.2106e+001 1.6240e-002 -2.9218e+004 -2.9637e+001 8.9007e+005 +# -Range: 0-300 + +# p-Toluate, C8H7O2- + + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 + -llnl_gamma 4.0 + log_k -1.6786 + -delta_h +96.160 kcal/mol + -analytic -1.9101e+002 -3.8193e-002 -1.4330e+004 7.0482e+001 -2.2355e+002 +# -Range: 0-300 + +# p-Toluic_acid, C8H8O2 + + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k +2.6901 + -delta_h +96.190 kcal/mol + -analytic 1.5812e+002 2.5784e-002 -3.1991e+004 -5.7207e+001 1.0103e+006 +# -Range: 0-300 + +# U(But)+2, U(CH3(CH2)2CO2)+2 + 1.0000 U+3 + 1.0000 C3H7COOH = U(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1498 + -delta_h 248.272 kcal/mol + -analytic 4.8984E+01 2.2598E-02 -5.4323E+02 -2.2538E+01 1.6299E+00 +# -Range: 0-300 + +# U(But)2+, U(CH3(CH2)2CO2)2+ + 1.0000 U+3 + 2.0000 C3H7COOH = U(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 4.5 + log_k -4.9572 + -delta_h 377.871 kcal/mol + -analytic 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 +# -Range: 0-300 + +# U(For)+2, U(CHO2)+2 + 1.0000 U+3 + 1.0000 HCOOH = U(CHO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -1.0650 + -delta_h 221.372 kj/mol + -analytic 3.4236E+01 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 +# -Range: 0-300 + +# U(For)2+, U(CHO2)2+ + 1.0000 U+3 + 2.0000 HCOOH = U(CHO2)2+ + 2.0000 H+ + -llnl_gamma 4.0 + log_k -2.2378 + -delta_h 325.914 kj/mol + -analytic 3.4236E+01 3.5094E-03 -5.4368E+02 -1.4325E+01 1.6273E+00 +# -Range: 0-300 + +# U(Pent)+2, U(CH3(CH2)3CO2)+2 + 1.0000 U+3 + 1.0000 C4H9COOH = U(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1791 + -delta_h 254.046 kj/mol + -analytic 6.0007E+01 3.2104E-02 -5.4273E+02 -2.8145E+01 1.6343E+00 +# -Range: 0-300 + +# U(Prop)+2, U(CH3CH2CO2)+2 + 1.0000 U+3 + 1.0000 C2H5COOH = U(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2084 + -delta_h 242.291 kj/mol + -analytic 4.5186E+01 2.0784E-02 -5.4323E+02 -2.0809E+01 1.6310E+00 +# -Range: 0-300 + +# U(Prop)2+, U(CH3CH2CO2)2+ + 1.0000 U+3 + 2.0000 C2H5COOH = U(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 4.0 + log_k -5.3149 + -delta_h 366.155 kj/mol + -analytic 6.7383E+01 3.8662E-02 -5.4239E+02 -3.3175E+01 1.6373E+00 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HCO3- + 1.0000 SO4-2 = CH3SH + 3.5 O2 # Methanethiol + -llnl_gamma 3.0 + log_k -242.047 # from supcrt92 +# Enthalpy of formation: -11.650 kcal/mol # from supcrt92 + -delta_H 360498 cal/mol # from supcrt92 + -analytic -2.03598E+03 -2.78169E-01 -6.13323E+02 7.59329E+02 1.13938E+00 +# -Range: 0-350 + +4.0000 H+ + 2.0000 HCO3- + 1.0000 SO4-2 = C2H5SH + 5.0 O2 # Ethanethiol + -llnl_gamma 3.0 + log_k -349.764 # from supcrt92 +# Enthalpy of formation: -17.820 kcal/mol # from supcrt92 + -delta_H 514876 cal/mol # from supcrt92 + -analytic -2.96331E+03 -4.22107E-01 -1.00319E+02 1.10720E+03 2.90155E-01 +# -Range: 0-350 + +5.0000 H+ + 3.0000 HCO3- + 1.0000 SO4-2 = C3H7SH + 6.5 O2 # Propanethiol + -llnl_gamma 3.0 + log_k -458.757 # from supcrt92 +# Enthalpy of formation: -23.320 kcal/mol # from supcrt92 + -delta_H 669924 cal/mol # from supcrt92 + -analytic -3.88470E+03 -5.63950E-01 -1.31641E+02 1.45265E+03 6.67442E-02 +# -Range: 0-350 + +6.0000 H+ + 4.0000 HCO3- + 1.0000 SO4-2 = C4H9SH + 8.0 O2 # Butanethiol + -llnl_gamma 3.0 + log_k -567.530 # from supcrt92 +# Enthalpy of formation: -28.630 kcal/mol # from supcrt92 + -delta_H 825162 cal/mol # from supcrt92 + -analytic -4.80261E+03 -7.05108E-01 -1.62840E+02 1.79669E+03 -1.59893E-01 +# -Range: 0-350 + +7.0000 H+ + 5.0000 HCO3- + 1.0000 SO4-2 = C5H11SH + 9.5 O2 # Pentanethiol + -llnl_gamma 3.0 + log_k -676.604 # from supcrt92 +# Enthalpy of formation: -34.530 kcal/mol # from supcrt92 + -delta_H 979810 cal/mol # from supcrt92 + -analytic -5.71970E+03 -8.46049E-01 -1.94013E+02 2.14026E+03 -3.61870E-01 +# -Range: 0-350 + +8.0000 H+ + 6.0000 HCO3- + 1.0000 SO4-2 = C6H13SH + 11.0 O2 # Hexanethiol + -llnl_gamma 3.0 + log_k -785.084 # from supcrt92 +# Enthalpy of formation: -40.200 kcal/mol # from supcrt92 + -delta_H 1134688 cal/mol # from supcrt92 + -analytic -6.63401E+03 -9.86521E-01 -2.25089E+02 2.48288E+03 -5.76590E-01 +# -Range: 0-350 + +9.0000 H+ + 7.0000 HCO3- + 1.0000 SO4-2 = C7H15SH + 12.5 O2 # Heptanethiol + -llnl_gamma 3.0 + log_k -893.762 # from supcrt92 +# Enthalpy of formation: -45.870 kcal/mol # from supcrt92 + -delta_H 1289566 cal/mol # from supcrt92 + -analytic -7.55009E+03 -1.12735E+00 -2.56223E+02 2.82618E+03 -8.06879E-01 +# -Range: 0-350 + +10.0000 H+ + 8.0000 HCO3- + 1.0000 SO4-2 = C8H17SH + 14.0 O2 # Octanethiol + -llnl_gamma 3.0 + log_k -1002.439 # from supcrt92 +# Enthalpy of formation: -51.540 kcal/mol # from supcrt92 + -delta_H 1444444 cal/mol # from supcrt92 + -analytic -8.46618E+03 -1.26818E+00 -2.87362E+02 3.16949E+03 -1.03755E+00 +# -Range: 0-350 + +11.0000 H+ + 9.0000 HCO3- + 1.0000 SO4-2 = C9H19SH + 15.5 O2 # Nonanethiol + -llnl_gamma 3.0 + log_k -1111.117 # from supcrt92 +# Enthalpy of formation: -57.210 kcal/mol # from supcrt92 + -delta_H 1599322 cal/mol # from supcrt92 + -analytic -9.38233E+03 -1.40904E+00 -3.18508E+02 3.51283E+03 -1.24321E+00 +# -Range: 0-350 + +12.0000 H+ + 10.0000 HCO3- + 1.0000 SO4-2 = C10H21SH + 17.0 O2 # Decanethiol + -llnl_gamma 3.0 + log_k -1219.795 # from supcrt92 +# Enthalpy of formation: -62.880 kcal/mol # from supcrt92 + -delta_H 1754200 cal/mol # from supcrt92 + -analytic -1.02985E+04 -1.54990E+00 -3.49643E+02 3.85617E+03 -1.48034E+00 +# -Range: 0-350 + +PHASES + +Toluene(l) # from J.Thom + C7H8 = C7H8 + log_k -2.2639168374931 + -analytic 1.9804E+01 2.0653E-02 1.5436E+00 -1.1409E+01 2.8885E-03 + +Toluene(g) # from J.Thom + C7H8 = C7H8 + log_k -.67116 + -analytic 7.43133e1 3.42616e-2 2.40651e0 -3.44352e1 -4.36135e0 + +CH4(g) # from J.Thom + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + +#################################### + +#End of data entered Feb. 4, 2011 + +################################# + +# 1122 minerals + +(UO2)2As2O7 + (UO2)2As2O7 +2.0000 H+ +1.0000 H2O = + 2.0000 H2AsO4- + 2.0000 UO2++ + log_k 7.7066 + -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 +# Enthalpy of formation: -3426 kJ/mol + -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002 +# -Range: 0-300 + +(UO2)2Cl3 + (UO2)2Cl3 = + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl- + log_k 12.7339 + -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 +# Enthalpy of formation: -2404.5 kJ/mol + -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002 +# -Range: 0-300 + +(UO2)2P2O7 + (UO2)2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -14.6827 + -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 +# Enthalpy of formation: -4232.6 kJ/mol + -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002 +# -Range: 0-300 + +(UO2)3(AsO4)2 + (UO2)3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 UO2++ + log_k 9.3177 + -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 +# Enthalpy of formation: -4689.4 kJ/mol + -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002 +# -Range: 0-300 + +(UO2)3(PO4)2 + (UO2)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + log_k -14.0241 + -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 +# Enthalpy of formation: -5491.3 kJ/mol + -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002 +# -Range: 0-300 + +(UO2)3(PO4)2:4H2O + (UO2)3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O + log_k -27.0349 + -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O +# Enthalpy of formation: -6739.1 kJ/mol + -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001 +# -Range: 0-200 + +(VO)3(PO4)2 + (VO)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 VO++ + log_k 48.7864 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Acanthite + Ag2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Ag+ + log_k -36.0346 + -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite +# Enthalpy of formation: -7.55 kcal/mol + -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002 +# -Range: 0-300 + +Afwillite + Ca3Si2O4(OH)6 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite +# Enthalpy of formation: -1143.31 kcal/mol + -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005 +# -Range: 0-300 + +Ag + Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ + log_k 7.9937 + -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag +# Enthalpy of formation: 0 kcal/mol + -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001 +# -Range: 0-300 + +Ag3PO4 + Ag3PO4 +1.0000 H+ = + 1.0000 HPO4-- + 3.0000 Ag+ + log_k -5.2282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 +# Enthalpy of formation: 0 kcal/mol + +Ahlfeldite + NiSeO3:2H2O = + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -4.4894 + -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite +# Enthalpy of formation: -265.07 kcal/mol + -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001 +# -Range: 0-200 + +Akermanite + Ca2MgSi2O7 +6.0000 H+ = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite +# Enthalpy of formation: -926.497 kcal/mol + -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005 +# -Range: 0-300 + +Al + Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al +# Enthalpy of formation: 0 kJ/mol + -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005 +# -Range: 0-300 + +Al2(SO4)3 + Al2(SO4)3 = + 2.0000 Al+++ + 3.0000 SO4-- + log_k 19.0535 + -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 +# Enthalpy of formation: -3441.04 kJ/mol + -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002 +# -Range: 0-300 + +Al2(SO4)3:6H2O + Al2(SO4)3:6H2O = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O + log_k 1.6849 + -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O +# Enthalpy of formation: -5312.06 kJ/mol + -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002 +# -Range: 0-300 + +AlF3 + AlF3 = + 1.0000 Al+++ + 3.0000 F- + log_k -17.2089 + -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 +# Enthalpy of formation: -1510.4 kJ/mol + -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002 +# -Range: 0-300 + +Alabandite + MnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Mn++ + log_k -0.3944 + -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite +# Enthalpy of formation: -51 kcal/mol + -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001 +# -Range: 0-300 + +Alamosite + PbSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2 + log_k 5.6733 + -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite +# Enthalpy of formation: -1146.1 kJ/mol + -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002 +# -Range: 0-200 + +Albite + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite +# Enthalpy of formation: -939.68 kcal/mol + -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006 +# -Range: 0-300 + +Albite_high + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high +# Enthalpy of formation: -937.05 kcal/mol + -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006 +# -Range: 0-300 + +Albite_low + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low +# Enthalpy of formation: -939.68 kcal/mol + -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006 +# -Range: 0-300 + +Alstonite + BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- + log_k 2.5843 + -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite +# Enthalpy of formation: 0 kcal/mol + +Alum-K + KAl(SO4)2:12H2O = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K +# Enthalpy of formation: -1447 kcal/mol + -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002 +# -Range: 0-300 + +Alunite + KAl3(OH)6(SO4)2 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite +# Enthalpy of formation: -1235.6 kcal/mol + -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002 +# -Range: 0-300 + +Am + Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O + log_k 169.3900 + -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am +# Enthalpy of formation: 0 kJ/mol + -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Am(OH)3 + Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O + log_k 15.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Am(OH)3(am) + Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O + log_k 17.0217 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Am2(CO3)3 + Am2(CO3)3 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- + log_k -2.3699 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Am2C3 + Am2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- + log_k 503.9594 + -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 +# Enthalpy of formation: -151 kJ/mol + -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003 +# -Range: 0-200 + +Am2O3 + Am2O3 +6.0000 H+ = + 2.0000 Am+++ + 3.0000 H2O + log_k 51.7905 + -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 +# Enthalpy of formation: -1690.4 kJ/mol + -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002 +# -Range: 0-300 + +AmBr3 + AmBr3 = + 1.0000 Am+++ + 3.0000 Br- + log_k 21.7826 + -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 +# Enthalpy of formation: -810 kJ/mol + -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +AmCl3 + AmCl3 = + 1.0000 Am+++ + 3.0000 Cl- + log_k 14.3513 + -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 +# Enthalpy of formation: -977.8 kJ/mol + -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001 +# -Range: 0-200 + +AmF3 + AmF3 = + 1.0000 Am+++ + 3.0000 F- + log_k -13.1190 + -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 +# Enthalpy of formation: -1588 kJ/mol + -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000 +# -Range: 0-200 + +AmF4 + AmF4 = + 1.0000 Am++++ + 4.0000 F- + log_k -25.1354 + -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 +# Enthalpy of formation: -1710 kJ/mol + -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000 +# -Range: 0-200 + +AmH2 + AmH2 +2.0000 H+ +1.0000 O2 = + 1.0000 Am++ + 2.0000 H2O + log_k 128.4208 + -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 +# Enthalpy of formation: -175.8 kJ/mol + -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002 +# -Range: 0-300 + +AmI3 + AmI3 = + 1.0000 Am+++ + 3.0000 I- + log_k 24.7301 + -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 +# Enthalpy of formation: -612 kJ/mol + -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002 +# -Range: 0-200 + +AmO2 + AmO2 +4.0000 H+ = + 1.0000 Am++++ + 2.0000 H2O + log_k -9.4203 + -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 +# Enthalpy of formation: -932.2 kJ/mol + -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001 +# -Range: 0-300 + +AmOBr + AmOBr +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O + log_k 13.7637 + -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr +# Enthalpy of formation: -893 kJ/mol + -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002 +# -Range: 0-200 + +AmOCl + AmOCl +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O + log_k 11.3229 + -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl +# Enthalpy of formation: -949.8 kJ/mol + -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002 +# -Range: 0-300 + +AmOHCO3 + AmOHCO3 +2.0000 H+ = + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3- + log_k 3.1519 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 +# Enthalpy of formation: 0 kcal/mol + +AmPO4(am) + AmPO4 +1.0000 H+ = + 1.0000 Am+++ + 1.0000 HPO4-- + log_k -12.4682 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) +# Enthalpy of formation: 0 kcal/mol + +Amesite-14A + Mg4Al4Si2O10(OH)8 +20.0000 H+ = + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A +# Enthalpy of formation: -2145.67 kcal/mol + -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002 +# -Range: 0-300 + +Analcime + Na.96Al.96Si2.04O6:H2O +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O + log_k 6.1396 + -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime +# Enthalpy of formation: -3296.86 kJ/mol + -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005 +# -Range: 0-300 + +Analcime-dehy + Na.96Al.96Si2.04O6 +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2 + log_k 12.5023 + -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy +# Enthalpy of formation: -2970.23 kJ/mol + -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005 +# -Range: 0-300 + +Anatase + TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 + log_k -8.5586 + -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase +# Enthalpy of formation: -939.942 kJ/mol + +Andalusite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite +# Enthalpy of formation: -615.866 kcal/mol + -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002 +# -Range: 0-300 + +Andradite + Ca3Fe2(SiO4)3 +12.0000 H+ = + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite +# Enthalpy of formation: -1380.35 kcal/mol + -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005 +# -Range: 0-300 + +Anglesite + PbSO4 = + 1.0000 Pb++ + 1.0000 SO4-- + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol + -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 +# -Range: 0-300 + +Anhydrite + CaSO4 = + 1.0000 Ca++ + 1.0000 SO4-- + log_k -4.3064 + -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite +# Enthalpy of formation: -342.76 kcal/mol + -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001 +# -Range: 0-300 + +Annite + KFe3AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite +# Enthalpy of formation: -1232.19 kcal/mol + -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005 +# -Range: 0-300 + +Anorthite + CaAl2(SiO4)2 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite +# Enthalpy of formation: -1007.55 kcal/mol + -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005 +# -Range: 0-300 + +Antarcticite + CaCl2:6H2O = + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O + log_k 4.0933 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite +# Enthalpy of formation: 0 kcal/mol + +Anthophyllite + Mg7Si8O22(OH)2 +14.0000 H+ = + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite +# Enthalpy of formation: -2888.75 kcal/mol + -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006 +# -Range: 0-300 + +Antigorite +# Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O + Mg48Si34O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite +# Enthalpy of formation: -17070.9 kcal/mol + -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006 +# -Range: 0-300 + +Antlerite + Cu3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O + log_k 8.7302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite +# Enthalpy of formation: 0 kcal/mol + +Aphthitalite + NaK3(SO4)2 = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+ + log_k -3.8878 + -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite +# Enthalpy of formation: 0 kcal/mol + +Aragonite + CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite +# Enthalpy of formation: -288.531 kcal/mol + -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001 +# -Range: 0-300 + +Arcanite + K2SO4 = + 1.0000 SO4-- + 2.0000 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite +# Enthalpy of formation: -1437.78 kJ/mol + -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001 +# -Range: 0-300 + +Arsenolite + As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- + log_k -19.8365 + -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite +# Enthalpy of formation: -656.619 kJ/mol + -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002 +# -Range: 0-200 + +Arsenopyrite + FeAsS +1.5000 H2O +0.5000 H+ = + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS- + log_k -14.4453 + -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite +# Enthalpy of formation: -42.079 kJ/mol + +Artinite + Mg2CO3(OH)2:3H2O +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite +# Enthalpy of formation: -698.043 kcal/mol + -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002 +# -Range: 0-300 + +As + As +1.5000 H2O +0.7500 O2 = + 1.0000 H+ + 1.0000 H2AsO3- + log_k 42.7079 + -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As +# Enthalpy of formation: 0 kJ/mol + -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002 +# -Range: 0-300 + +As2O5 + As2O5 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO4- + log_k 2.1601 + -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 +# Enthalpy of formation: -924.87 kJ/mol + -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001 +# -Range: 0-300 + +As4O6(cubi) + As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- + log_k -39.7636 + -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) +# Enthalpy of formation: -1313.94 kJ/mol + -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001 +# -Range: 0-300 + +As4O6(mono) + As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- + log_k -40.0375 + -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) +# Enthalpy of formation: -1309.6 kJ/mol + -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002 +# -Range: 0-200 + +Atacamite + Cu4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite +# Enthalpy of formation: -1654.43 kJ/mol + -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002 +# -Range: 0-200 + +Au + Au +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Au+ + log_k -7.0864 + -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au +# Enthalpy of formation: 0 kcal/mol + -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001 +# -Range: 0-300 + +Autunite-H + H2(UO2)2(PO4)2 = + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -25.3372 + -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H +# Enthalpy of formation: -4590.3 kJ/mol + -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001 +# -Range: 0-200 + +Azurite + Cu3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++ + log_k 9.1607 + -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite +# Enthalpy of formation: -390.1 kcal/mol + -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002 +# -Range: 0-300 + +B + B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B +# Enthalpy of formation: 0 kJ/mol + -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002 +# -Range: 0-300 + +B2O3 + B2O3 +3.0000 H2O = + 2.0000 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 +# Enthalpy of formation: -1273.5 kJ/mol + -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001 +# -Range: 0-300 + +Ba + Ba +2.0000 H+ +0.5000 O2 = + 1.0000 Ba++ + 1.0000 H2O + log_k 141.2465 + -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba +# Enthalpy of formation: 0 kJ/mol + -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002 +# -Range: 0-300 + +Ba(OH)2:8H2O + Ba(OH)2:8H2O +2.0000 H+ = + 1.0000 Ba++ + 10.0000 H2O + log_k 24.4911 + -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O +# Enthalpy of formation: -3340.59 kJ/mol + -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002 +# -Range: 0-200 + +Ba2Si3O8 + Ba2Si3O8 +4.0000 H+ = + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2 + log_k 23.3284 + -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 +# Enthalpy of formation: -4184.73 kJ/mol + -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006 +# -Range: 0-300 + +Ba2SiO4 + Ba2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O + log_k 44.5930 + -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 +# Enthalpy of formation: -2287.46 kJ/mol + -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005 +# -Range: 0-300 + +Ba2U2O7 + Ba2U2O7 +6.0000 H+ = + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O + log_k 36.4635 + -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 +# Enthalpy of formation: -3740 kJ/mol + -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002 +# -Range: 0-200 + +Ba3UO6 + Ba3UO6 +8.0000 H+ = + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O + log_k 94.3709 + -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 +# Enthalpy of formation: -3210.4 kJ/mol + -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002 +# -Range: 0-200 + +BaBr2 + BaBr2 = + 1.0000 Ba++ + 2.0000 Br- + log_k 5.6226 + -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 +# Enthalpy of formation: -757.262 kJ/mol + -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001 +# -Range: 0-300 + +BaBr2:2H2O + BaBr2:2H2O = + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O + log_k 2.2523 + -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O +# Enthalpy of formation: -1366.1 kJ/mol + -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001 +# -Range: 0-200 + +BaCl2 + BaCl2 = + 1.0000 Ba++ + 2.0000 Cl- + log_k 2.2707 + -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 +# Enthalpy of formation: -858.647 kJ/mol + -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001 +# -Range: 0-300 + +BaCl2:2H2O + BaCl2:2H2O = + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O + log_k 0.2459 + -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O +# Enthalpy of formation: -1460.04 kJ/mol + -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001 +# -Range: 0-300 + +BaCl2:H2O + BaCl2:H2O = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl- + log_k 0.8606 + -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O +# Enthalpy of formation: -1160.54 kJ/mol + -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001 +# -Range: 0-300 + +BaCrO4 + BaCrO4 = + 1.0000 Ba++ + 1.0000 CrO4-- + log_k -9.9322 + -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 +# Enthalpy of formation: -345.293 kcal/mol + -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001 +# -Range: 0-200 + +BaHPO4 + BaHPO4 = + 1.0000 Ba++ + 1.0000 HPO4-- + log_k -7.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 +# Enthalpy of formation: 0 kcal/mol + +BaI2 + BaI2 = + 1.0000 Ba++ + 2.0000 I- + log_k 11.0759 + -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 +# Enthalpy of formation: -605.408 kJ/mol + -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001 +# -Range: 0-300 + +BaMnO4 + BaMnO4 = + 1.0000 Ba++ + 1.0000 MnO4-- + log_k -10.0900 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 +# Enthalpy of formation: 0 kcal/mol + +BaO + BaO +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + log_k 47.8036 + -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO +# Enthalpy of formation: -553.298 kJ/mol + -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004 +# -Range: 0-300 + +BaS + BaS +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HS- + log_k 16.2606 + -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS +# Enthalpy of formation: -460.852 kJ/mol + -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002 +# -Range: 0-300 + +BaSeO3 + BaSeO3 = + 1.0000 Ba++ + 1.0000 SeO3-- + log_k -6.5615 + -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 +# Enthalpy of formation: -1041.27 kJ/mol + -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001 +# -Range: 0-200 + +BaSeO4 + BaSeO4 = + 1.0000 Ba++ + 1.0000 SeO4-- + log_k -7.4468 + -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 +# Enthalpy of formation: -1145.77 kJ/mol + -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001 +# -Range: 0-200 + +BaSiF6 + BaSiF6 +2.0000 H2O = + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F- + log_k -32.1771 + -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 +# Enthalpy of formation: -2951.01 kJ/mol + -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006 +# -Range: 0-200 + +BaU2O7 + BaU2O7 +6.0000 H+ = + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O + log_k 21.9576 + -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 +# Enthalpy of formation: -3237.2 kJ/mol + -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002 +# -Range: 0-200 + +BaUO4 + BaUO4 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O + log_k 18.2007 + -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 +# Enthalpy of formation: -1993.8 kJ/mol + -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002 +# -Range: 0-300 + +BaZrO3 + BaZrO3 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++ + log_k -94.4716 + -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 +# Enthalpy of formation: -578.27 kcal/mol + -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002 +# -Range: 0-200 + +Baddeleyite + ZrO2 +2.0000 H+ = + 1.0000 Zr(OH)2++ + log_k -7.9405 + -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite +# Enthalpy of formation: -1100.56 kJ/mol + -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001 +# -Range: 0-300 + +Barite + BaSO4 = + 1.0000 Ba++ + 1.0000 SO4-- + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol + -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 +# -Range: 0-300 + +Barytocalcite + BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- + log_k 2.7420 + -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite +# Enthalpy of formation: 0 kcal/mol + +Bassanite + CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- + log_k -3.6615 + -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite +# Enthalpy of formation: -1576.89 kJ/mol + -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001 +# -Range: 0-300 + +Bassetite + Fe(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -17.7240 + -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite +# Enthalpy of formation: -1099.33 kcal/mol + -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001 +# -Range: 0-200 + +Be + Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O + log_k 104.2077 + -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be +# Enthalpy of formation: 0 kJ/mol + -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002 +# -Range: 0-300 + +Be13U + Be13U +30.0000 H+ +7.5000 O2 = + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O + log_k 1504.5350 + -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U +# Enthalpy of formation: -163.6 kJ/mol + -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003 +# -Range: 0-300 + +Beidellite-Ca + Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca +# Enthalpy of formation: -1370.66 kcal/mol + -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006 +# -Range: 0-300 + +Beidellite-Cs + Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+ = + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.1541 + -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs +# Enthalpy of formation: -1372.59 kcal/mol + -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006 +# -Range: 0-300 + +Beidellite-H + H.33Al2.33Si3.67O10(OH)2 +6.9900 H+ = + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H +# Enthalpy of formation: -1351.1 kcal/mol + -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006 +# -Range: 0-300 + +Beidellite-K + K.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K +# Enthalpy of formation: -1371.9 kcal/mol + -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006 +# -Range: 0-300 + +Beidellite-Mg + Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg +# Enthalpy of formation: -1366.89 kcal/mol + -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006 +# -Range: 0-300 + +Beidellite-Na + Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na +# Enthalpy of formation: -1369.76 kcal/mol + -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006 +# -Range: 0-300 + +Berlinite + AlPO4 +1.0000 H+ = + 1.0000 Al+++ + 1.0000 HPO4-- + log_k -7.2087 + -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite +# Enthalpy of formation: -1733.85 kJ/mol + -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002 +# -Range: 0-300 + +Berndtite + SnS2 = + 1.0000 S2-- + 1.0000 Sn++ + log_k -34.5393 + -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite +# Enthalpy of formation: -36.7 kcal/mol + -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001 +# -Range: 0-300 + +Bieberite + CoSO4:7H2O = + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite +# Enthalpy of formation: -2980.02 kJ/mol + -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002 +# -Range: 0-300 + +Birnessite + Mn8O14:5H2O +4.0000 H+ = + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O + log_k -85.5463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite +# Enthalpy of formation: 0 kcal/mol + +Bischofite + MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O + log_k 4.3923 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite +# Enthalpy of formation: 0 kcal/mol + +Bixbyite + Mn2O3 +6.0000 H+ = + 2.0000 Mn+++ + 3.0000 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite +# Enthalpy of formation: -958.971 kJ/mol + -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002 +# -Range: 0-300 + +Bloedite + Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O + log_k -2.4777 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite +# Enthalpy of formation: 0 kcal/mol + +Boehmite + AlO2H +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite +# Enthalpy of formation: -238.24 kcal/mol + -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002 +# -Range: 0-300 + +Boltwoodite + K(H3O)(UO2)SiO4 +3.0000 H+ = + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O + log_k 14.8857 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite +# Enthalpy of formation: 0 kcal/mol + +Boltwoodite-Na + Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+ = + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O + log_k 14.5834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na +# Enthalpy of formation: 0 kcal/mol + +Borax + Na2(B4O5(OH)4):8H2O +2.0000 H+ = + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax +# Enthalpy of formation: -6288.44 kJ/mol + -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001 +# -Range: 0-300 + +Boric_acid + B(OH)3 = + 1.0000 B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid +# Enthalpy of formation: -1094.8 kJ/mol + -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001 +# -Range: 0-300 + +Bornite + Cu5FeS4 +4.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite +# Enthalpy of formation: -79.922 kcal/mol + -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002 +# -Range: 0-300 + +Brezinaite + Cr3S4 +4.0000 H+ = + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite +# Enthalpy of formation: -111.9 kcal/mol + -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002 +# -Range: 0-200 + +Brochantite + Cu4(SO4)(OH)6 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite +# Enthalpy of formation: -2198.72 kJ/mol + -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002 +# -Range: 0-200 + +Bromellite + BeO +2.0000 H+ = + 1.0000 Be++ + 1.0000 H2O + log_k 1.1309 + -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite +# Enthalpy of formation: -609.4 kJ/mol + -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002 +# -Range: 0-300 + +Brucite + Mg(OH)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite +# Enthalpy of formation: -221.39 kcal/mol + -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 +# -Range: 0-300 + +Brushite + CaHPO4:2H2O = + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O + log_k 6.5500 + -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite +# Enthalpy of formation: 0 kcal/mol + +Bunsenite + NiO +2.0000 H+ = + 1.0000 H2O + 1.0000 Ni++ + log_k 12.4719 + -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite +# Enthalpy of formation: -57.3 kcal/mol + -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002 +# -Range: 0-300 + +Burkeite + Na6CO3(SO4)2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+ + log_k 9.4866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite +# Enthalpy of formation: 0 kcal/mol + +C + C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C +# Enthalpy of formation: 0 kcal/mol + -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002 +# -Range: 0-300 + +Ca + Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca +# Enthalpy of formation: 0 kJ/mol + -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005 +# -Range: 0-300 + +Ca-Al_Pyroxene + CaAl2SiO6 +8.0000 H+ = + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene +# Enthalpy of formation: -783.793 kcal/mol + -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002 +# -Range: 0-300 + +Ca2Al2O5:8H2O + Ca2Al2O5:8H2O +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O + log_k 59.5687 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O +# Enthalpy of formation: 0 kcal/mol + +Ca2Cl2(OH)2:H2O + Ca2Cl2(OH)2:H2O +2.0000 H+ = + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O + log_k 26.2901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O +# Enthalpy of formation: 0 kcal/mol + +Ca2V2O7 + Ca2V2O7 +1.0000 H2O = + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4--- + log_k -39.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 +# Enthalpy of formation: -3083.46 kJ/mol + +Ca3(AsO4)2 + Ca3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Ca++ + log_k 17.8160 + -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 +# Enthalpy of formation: -3298.41 kJ/mol + -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002 +# -Range: 0-200 + +Ca3Al2O6 + Ca3Al2O6 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 +# Enthalpy of formation: -857.492 kcal/mol + -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002 +# -Range: 0-200 + +Ca3V2O8 + Ca3V2O8 = + 2.0000 VO4--- + 3.0000 Ca++ + log_k -18.3234 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 +# Enthalpy of formation: -3778.1 kJ/mol + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 +20.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 +# Enthalpy of formation: -1211 kcal/mol + -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003 +# -Range: 0-200 + +Ca4Al2O7:13H2O + Ca4Al2O7:13H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O + log_k 107.2537 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O +# Enthalpy of formation: 0 kcal/mol + +Ca4Al2O7:19H2O + Ca4Al2O7:19H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O + log_k 103.6812 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O +# Enthalpy of formation: 0 kcal/mol + +Ca4Cl2(OH)6:13H2O + Ca4Cl2(OH)6:13H2O +6.0000 H+ = + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O + log_k 68.3283 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O +# Enthalpy of formation: 0 kcal/mol + +CaAl2O4 + CaAl2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 +# Enthalpy of formation: -555.996 kcal/mol + -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002 +# -Range: 0-300 + +CaAl2O4:10H2O + CaAl2O4:10H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O + log_k 37.9946 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O +# Enthalpy of formation: 0 kcal/mol + +CaAl4O7 + CaAl4O7 +14.0000 H+ = + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 +# Enthalpy of formation: -951.026 kcal/mol + -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002 +# -Range: 0-200 + +CaSO4:0.5H2O(beta) + CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- + log_k -3.4934 + -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) +# Enthalpy of formation: -1574.8 kJ/mol + -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001 +# -Range: 0-300 + +CaSeO3:2H2O + CaSeO3:2H2O = + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -4.6213 + -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O +# Enthalpy of formation: -384.741 kcal/mol + -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001 +# -Range: 0-200 + +CaSeO4 + CaSeO4 = + 1.0000 Ca++ + 1.0000 SeO4-- + log_k -3.0900 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 +# Enthalpy of formation: 0 kcal/mol + +CaUO4 + CaUO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 +# Enthalpy of formation: -2002.3 kJ/mol + -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002 +# -Range: 0-300 + +CaV2O6 + CaV2O6 +2.0000 H2O = + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+ + log_k -51.3617 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 +# Enthalpy of formation: -2329.34 kJ/mol + +CaZrO3 + CaZrO3 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++ + log_k -148.5015 + -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 +# Enthalpy of formation: -650.345 kcal/mol + -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002 +# -Range: 0-200 + +Cadmoselite + CdSe = + 1.0000 Cd++ + 1.0000 Se-- + log_k -33.8428 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite +# Enthalpy of formation: -34.6 kcal/mol + -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001 +# -Range: 0-300 + +Calcite + CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite +# Enthalpy of formation: -288.552 kcal/mol + -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001 +# -Range: 0-300 + +Calomel + Hg2Cl2 = + 1.0000 Hg2++ + 2.0000 Cl- + log_k -17.8241 + -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel +# Enthalpy of formation: -265.37 kJ/mol + -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001 +# -Range: 0-200 + +Carnallite + KMgCl3:6H2O = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O + log_k 4.2721 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite +# Enthalpy of formation: 0 kcal/mol + +Carnotite + K2(UO2)2(VO4)2 = + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4--- + log_k -56.3811 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite +# Enthalpy of formation: -1173.9 kJ/mol + +Cassiterite + SnO2 +2.0000 H+ = + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++ + log_k -46.1203 + -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite +# Enthalpy of formation: -138.8 kcal/mol + -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002 +# -Range: 0-300 + +Cattierite + CoS2 = + 1.0000 Co++ + 1.0000 S2-- + log_k -29.9067 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite +# Enthalpy of formation: -36.589 kcal/mol + -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001 +# -Range: 0-300 + +Cd + Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O + log_k 56.6062 + -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd +# Enthalpy of formation: 0 kJ/mol + -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004 +# -Range: 0-300 + +Cd(BO2)2 + Cd(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Cd++ + 2.0000 B(OH)3 + log_k 9.8299 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 +# Enthalpy of formation: 0 kcal/mol + +Cd(IO3)2 + Cd(IO3)2 = + 1.0000 Cd++ + 2.0000 IO3- + log_k -7.5848 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 +# Enthalpy of formation: 0 kcal/mol + +Cd(OH)2 + Cd(OH)2 +2.0000 H+ = + 1.0000 Cd++ + 2.0000 H2O + log_k 13.7382 + -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -560.55 kJ/mol + -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002 +# -Range: 0-200 + +Cd(OH)Cl + Cd(OH)Cl +1.0000 H+ = + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O + log_k 3.5435 + -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -498.427 kJ/mol + -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001 +# -Range: 0-200 + +Cd3(AsO4)2 + Cd3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cd++ + log_k 4.0625 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cd3(PO4)2 + Cd3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cd++ + log_k -7.8943 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cd3(SO4)(OH)4 + Cd3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O + log_k 22.5735 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 +# Enthalpy of formation: 0 kcal/mol + +Cd3(SO4)2(OH)2 + Cd3(SO4)2(OH)2 +2.0000 H+ = + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++ + log_k 6.7180 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 +# Enthalpy of formation: 0 kcal/mol + +CdBr2 + CdBr2 = + 1.0000 Cd++ + 2.0000 Br- + log_k -1.8470 + -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 +# Enthalpy of formation: -316.229 kJ/mol + -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001 +# -Range: 0-200 + +CdBr2:4H2O + CdBr2:4H2O = + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O + log_k -2.3378 + -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O +# Enthalpy of formation: -1492.54 kJ/mol + -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001 +# -Range: 0-200 + +CdCl2 + CdCl2 = + 1.0000 Cd++ + 2.0000 Cl- + log_k -0.6474 + -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -391.518 kJ/mol + -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000 +# -Range: 0-200 + +CdCl2(NH3)2 + CdCl2(NH3)2 = + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3 + log_k -8.7864 + -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 +# Enthalpy of formation: -636.265 kJ/mol + -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001 +# -Range: 0-200 + +CdCl2(NH3)4 + CdCl2(NH3)4 = + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3 + log_k -6.8044 + -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 +# Enthalpy of formation: -817.198 kJ/mol + -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001 +# -Range: 0-200 + +CdCl2(NH3)6 + CdCl2(NH3)6 = + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3 + log_k -4.7524 + -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 +# Enthalpy of formation: -995.376 kJ/mol + -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000 +# -Range: 0-200 + +CdCl2:H2O + CdCl2:H2O = + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl- + log_k -1.6747 + -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O +# Enthalpy of formation: -688.446 kJ/mol + -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000 +# -Range: 0-200 + +CdCr2O4 + CdCr2O4 +8.0000 H+ = + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 14.9969 + -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 +# Enthalpy of formation: -344.3 kcal/mol + -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002 +# -Range: 0-200 + +CdF2 + CdF2 = + 1.0000 Cd++ + 2.0000 F- + log_k -1.1464 + -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 +# Enthalpy of formation: -700.529 kJ/mol + -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001 +# -Range: 0-200 + +CdI2 + CdI2 = + 1.0000 Cd++ + 2.0000 I- + log_k -3.4825 + -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 +# Enthalpy of formation: -203.419 kJ/mol + -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001 +# -Range: 0-200 + +CdS + CdS +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HS- + log_k -15.9095 + -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS +# Enthalpy of formation: -162.151 kJ/mol + -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001 +# -Range: 0-200 + +CdSO4 + CdSO4 = + 1.0000 Cd++ + 1.0000 SO4-- + log_k -0.1061 + -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -933.369 kJ/mol + -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001 +# -Range: 0-200 + +CdSO4:2.667H2O + CdSO4:2.667H2O = + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O + log_k -1.8015 + -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O +# Enthalpy of formation: -1729.3 kJ/mol + -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001 +# -Range: 0-200 + +CdSO4:H2O + CdSO4:H2O = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4-- + log_k -1.6529 + -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O +# Enthalpy of formation: -1239.68 kJ/mol + -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001 +# -Range: 0-200 + +CdSeO3 + CdSeO3 = + 1.0000 Cd++ + 1.0000 SeO3-- + log_k -8.8086 + -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 +# Enthalpy of formation: -575.169 kJ/mol + -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001 +# -Range: 0-200 + +CdSeO4 + CdSeO4 = + 1.0000 Cd++ + 1.0000 SeO4-- + log_k -2.2132 + -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 +# Enthalpy of formation: -633.063 kJ/mol + -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001 +# -Range: 0-200 + +CdSiO3 + CdSiO3 +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2 + log_k 7.5136 + -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 +# Enthalpy of formation: -1189.09 kJ/mol + -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001 +# -Range: 0-200 + +Ce + Ce +3.0000 H+ +0.7500 O2 = + 1.0000 Ce+++ + 1.5000 H2O + log_k 182.9563 + -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce +# Enthalpy of formation: 0 kJ/mol + -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002 +# -Range: 0-300 + +Ce(OH)3 + Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O + log_k 19.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Ce(OH)3(am) + Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O + log_k 21.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Ce2(CO3)3:8H2O + Ce2(CO3)3:8H2O +3.0000 H+ = + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O + log_k -4.1136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol + +Ce2O3 + Ce2O3 +6.0000 H+ = + 2.0000 Ce+++ + 3.0000 H2O + log_k 62.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 +# Enthalpy of formation: 0 kcal/mol + +Ce3(PO4)4 + Ce3(PO4)4 +4.0000 H+ = + 3.0000 Ce++++ + 4.0000 HPO4-- + log_k -40.8127 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 +# Enthalpy of formation: 0 kcal/mol + +CeF3:.5H2O + CeF3:.5H2O = + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F- + log_k -18.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +CeO2 + CeO2 +4.0000 H+ = + 1.0000 Ce++++ + 2.0000 H2O + log_k -8.1600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 +# Enthalpy of formation: 0 kcal/mol + +CePO4:10H2O + CePO4:10H2O +1.0000 H+ = + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Celadonite + KMgAlSi4O10(OH)2 +6.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite +# Enthalpy of formation: -1394.9 kcal/mol + -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006 +# -Range: 0-300 + +Celestite + SrSO4 = + 1.0000 SO4-- + 1.0000 Sr++ + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol + -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 +# -Range: 0-300 + +Cerussite + PbCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Pb++ + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol + -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 +# -Range: 0-300 + +Chalcanthite + CuSO4:5H2O = + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite +# Enthalpy of formation: -2279.68 kJ/mol + -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001 +# -Range: 0-200 + +Chalcedony + SiO2 = + 1.0000 SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony +# Enthalpy of formation: -217.282 kcal/mol + -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005 +# -Range: 0-300 + +Chalcocite + Cu2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite +# Enthalpy of formation: -19 kcal/mol + -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002 +# -Range: 0-300 + +Chalcocyanite + CuSO4 = + 1.0000 Cu++ + 1.0000 SO4-- + log_k 2.9239 + -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite +# Enthalpy of formation: -771.4 kJ/mol + -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001 +# -Range: 0-200 + +Chalcopyrite + CuFeS2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite +# Enthalpy of formation: -44.453 kcal/mol + -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001 +# -Range: 0-300 + +Chamosite-7A + Fe2Al2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O + log_k 32.8416 + -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A +# Enthalpy of formation: -902.407 kcal/mol + -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002 +# -Range: 0-300 + +Chlorargyrite + AgCl = + 1.0000 Ag+ + 1.0000 Cl- + log_k -9.7453 + -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite +# Enthalpy of formation: -30.37 kcal/mol + -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001 +# -Range: 0-300 + +Chloromagnesite + MgCl2 = + 1.0000 Mg++ + 2.0000 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite +# Enthalpy of formation: -641.317 kJ/mol + -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002 +# -Range: 0-300 + +Chromite + FeCr2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite +# Enthalpy of formation: -1444.83 kJ/mol + -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002 +# -Range: 0-300 + +Chrysocolla + CuSiH4O5 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O + log_k 6.2142 + -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla +# Enthalpy of formation: 0 kcal/mol + +Chrysotile + Mg3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile +# Enthalpy of formation: -1043.12 kcal/mol + -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005 +# -Range: 0-300 + +Cinnabar + HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ + log_k -38.9666 + -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar +# Enthalpy of formation: -12.75 kcal/mol + -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002 +# -Range: 0-300 + +Claudetite + As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- + log_k -19.7647 + -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite +# Enthalpy of formation: -654.444 kJ/mol + -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001 +# -Range: 0-300 + +Clausthalite + PbSe = + 1.0000 Pb++ + 1.0000 Se-- + log_k -36.2531 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite +# Enthalpy of formation: -102.9 kJ/mol + -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002 +# -Range: 0-300 + +Clinochalcomenite + CuSeO3:2H2O = + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -6.7873 + -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite +# Enthalpy of formation: -235.066 kcal/mol + -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001 +# -Range: 0-200 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A +# Enthalpy of formation: -2116.96 kcal/mol + -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002 +# -Range: 0-300 + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A +# Enthalpy of formation: -2113.2 kcal/mol + -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002 +# -Range: 0-300 + +Clinoptilolite +# Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O + Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -9.7861 + -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite +# Enthalpy of formation: -20587.8 kJ/mol + -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006 +# -Range: 0-300 + +Clinoptilolite-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.0095 + -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca +# Enthalpy of formation: -4919.84 kcal/mol + -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006 +# -Range: 0-300 + +Clinoptilolite-Cs + Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O + log_k -13.0578 + -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs +# Enthalpy of formation: -4949.65 kcal/mol + -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006 +# -Range: 0-300 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K +# Enthalpy of formation: -4937.77 kcal/mol + -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006 +# -Range: 0-300 + +Clinoptilolite-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O + log_k -42.4791 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 +# Enthalpy of formation: 0 kcal/mol + +Clinoptilolite-Na + Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.1363 + -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na +# Enthalpy of formation: -4912.36 kcal/mol + -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006 +# -Range: 0-300 + +Clinoptilolite-Sr + Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.1491 + -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr +# Enthalpy of formation: -4925.1 kcal/mol + -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006 +# -Range: 0-300 + +Clinoptilolite-dehy +# Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 + Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 25.8490 + -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy +# Enthalpy of formation: -17210.2 kJ/mol + -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Ca + Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.6255 + -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca +# Enthalpy of formation: -4112.83 kcal/mol + -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Cs + Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2 + log_k 22.5771 + -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs +# Enthalpy of formation: -4140.93 kcal/mol + -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-K + K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2 + log_k 24.6865 + -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K +# Enthalpy of formation: -4129.76 kcal/mol + -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2 + log_k -6.8441 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 +# Enthalpy of formation: 0 kcal/mol + +Clinoptilolite-dehy-Na + Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.4987 + -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na +# Enthalpy of formation: -4104.98 kcal/mol + -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Sr + Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.4859 + -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr +# Enthalpy of formation: -4117.92 kcal/mol + -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Ca +# Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O + Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O + log_k -7.0108 + -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca +# Enthalpy of formation: -4971.44 kcal/mol + -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Cs +# Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 + Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 + log_k -13.0621 + -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs +# Enthalpy of formation: -4616.61 kcal/mol + -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006 +# -Range: 0-300 + +Clinoptilolite-hy-K +# K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 + K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 + log_k -10.9523 + -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K +# Enthalpy of formation: -4694.86 kcal/mol + -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Na +# Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O + Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O + log_k -7.1384 + -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na +# Enthalpy of formation: -4909.18 kcal/mol + -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Sr +# Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O + Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O + log_k -7.1498 + -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr +# Enthalpy of formation: -5136.33 kcal/mol + -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006 +# -Range: 0-300 + +Clinozoisite + Ca2Al3Si3O12(OH) +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite +# Enthalpy of formation: -1643.78 kcal/mol + -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005 +# -Range: 0-300 + +Co + Co +2.0000 H+ +0.5000 O2 = + 1.0000 Co++ + 1.0000 H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co +# Enthalpy of formation: 0 kJ/mol + -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002 +# -Range: 0-300 + +Co(NO3)2 + Co(NO3)2 = + 1.0000 Co++ + 2.0000 NO3- + log_k 8.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 +# Enthalpy of formation: 0 kcal/mol + +Co(OH)2 + Co(OH)2 +2.0000 H+ = + 1.0000 Co++ + 2.0000 H2O + log_k 12.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Co2SiO4 + Co2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 +# Enthalpy of formation: -353.011 kcal/mol + -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005 +# -Range: 0-300 + +Co3(AsO4)2 + Co3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + log_k 8.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Co3(PO4)2 + Co3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Co++ + log_k -10.0123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +CoCl2 + CoCl2 = + 1.0000 Co++ + 2.0000 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 +# Enthalpy of formation: -312.722 kJ/mol + -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002 +# -Range: 0-300 + +CoCl2:2H2O + CoCl2:2H2O = + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O +# Enthalpy of formation: -923.206 kJ/mol + -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001 +# -Range: 0-200 + +CoCl2:6H2O + CoCl2:6H2O = + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O +# Enthalpy of formation: -2115.67 kJ/mol + -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001 +# -Range: 0-200 + +CoF2 + CoF2 = + 1.0000 Co++ + 2.0000 F- + log_k -5.1343 + -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 +# Enthalpy of formation: -692.182 kJ/mol + -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002 +# -Range: 0-300 + +CoF3 + CoF3 = + 1.0000 Co+++ + 3.0000 F- + log_k -4.9558 + -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 +# Enthalpy of formation: -193.8 kcal/mol + -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002 +# -Range: 0-300 + +CoFe2O4 + CoFe2O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 +# Enthalpy of formation: -272.466 kcal/mol + -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002 +# -Range: 0-300 + +CoHPO4 + CoHPO4 = + 1.0000 Co++ + 1.0000 HPO4-- + log_k -6.7223 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 +# Enthalpy of formation: 0 kcal/mol + +CoO + CoO +2.0000 H+ = + 1.0000 Co++ + 1.0000 H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO +# Enthalpy of formation: -237.946 kJ/mol + -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002 +# -Range: 0-300 + +CoS + CoS +1.0000 H+ = + 1.0000 Co++ + 1.0000 HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS +# Enthalpy of formation: -20.182 kcal/mol + -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001 +# -Range: 0-300 + +CoSO4 + CoSO4 = + 1.0000 Co++ + 1.0000 SO4-- + log_k 2.8996 + -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -887.964 kJ/mol + -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002 +# -Range: 0-300 + +CoSO4.3Co(OH)2 + CoSO4(Co(OH)2)3 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O + log_k 33.2193 + -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 +# Enthalpy of formation: -2477.85 kJ/mol + -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002 +# -Range: 0-200 + +CoSO4:6H2O + CoSO4:6H2O = + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O +# Enthalpy of formation: -2683.87 kJ/mol + -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002 +# -Range: 0-300 + +CoSO4:H2O + CoSO4:H2O = + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4-- + log_k -1.2111 + -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O +# Enthalpy of formation: -287.032 kcal/mol + -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001 +# -Range: 0-200 + +CoSeO3 + CoSeO3 = + 1.0000 Co++ + 1.0000 SeO3-- + log_k -7.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 +# Enthalpy of formation: 0 kcal/mol + +CoWO4 + CoWO4 = + 1.0000 Co++ + 1.0000 WO4-- + log_k -12.2779 + -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 +# Enthalpy of formation: -274.256 kcal/mol + -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001 +# -Range: 0-200 + +Coesite + SiO2 = + 1.0000 SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite +# Enthalpy of formation: -216.614 kcal/mol + -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005 +# -Range: 0-300 + +Coffinite + USiO4 +4.0000 H+ = + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite +# Enthalpy of formation: -1991.33 kJ/mol + -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001 +# -Range: 0-200 + +Colemanite + Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O = + 2.0000 Ca++ + 6.0000 B(OH)3 + log_k 21.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite +# Enthalpy of formation: 0 kcal/mol + +Cordierite_anhyd + Mg2Al4Si5O18 +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd +# Enthalpy of formation: -2183.2 kcal/mol + -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006 +# -Range: 0-300 + +Cordierite_hydr + Mg2Al4Si5O18:H2O +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr +# Enthalpy of formation: -2255.68 kcal/mol + -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006 +# -Range: 0-300 + +Corkite + PbFe3(PO4)(SO4)(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -9.7951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite +# Enthalpy of formation: 0 kcal/mol + +Corundum + Al2O3 +6.0000 H+ = + 2.0000 Al+++ + 3.0000 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum +# Enthalpy of formation: -400.5 kcal/mol + -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002 +# -Range: 0-300 + +Cotunnite + PbCl2 = + 1.0000 Pb++ + 2.0000 Cl- + log_k -4.8406 + -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite +# Enthalpy of formation: -359.383 kJ/mol + -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001 +# -Range: 0-200 + +Covellite + CuS +1.0000 H+ = + 1.0000 Cu++ + 1.0000 HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite +# Enthalpy of formation: -12.5 kcal/mol + -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001 +# -Range: 0-300 + +Cr + Cr +3.0000 H+ +0.7500 O2 = + 1.0000 Cr+++ + 1.5000 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr +# Enthalpy of formation: 0 kJ/mol + -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002 +# -Range: 0-300 + +CrCl3 + CrCl3 = + 1.0000 Cr+++ + 3.0000 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 +# Enthalpy of formation: -556.5 kJ/mol + -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002 +# -Range: 0-300 + +CrF3 + CrF3 = + 1.0000 Cr+++ + 3.0000 F- + log_k -8.5713 + -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 +# Enthalpy of formation: -277.008 kcal/mol + -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002 +# -Range: 0-300 + +CrF4 + CrF4 +2.0000 H2O = + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+ + log_k -12.3132 + -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 +# Enthalpy of formation: -298 kcal/mol + -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001 +# -Range: 0-200 + +CrI3 + CrI3 = + 1.0000 Cr+++ + 3.0000 I- + log_k 25.6112 + -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 +# Enthalpy of formation: -49 kcal/mol + -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +CrO2 + CrO2 = + 0.5000 Cr++ + 0.5000 CrO4-- + log_k -19.1332 + -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 +# Enthalpy of formation: -143 kcal/mol + -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001 +# -Range: 0-200 + +CrO3 + CrO3 +1.0000 H2O = + 1.0000 CrO4-- + 2.0000 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 +# Enthalpy of formation: -140.9 kcal/mol + -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001 +# -Range: 0-300 + +CrS + CrS +1.0000 H+ = + 1.0000 Cr++ + 1.0000 HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS +# Enthalpy of formation: -31.9 kcal/mol + -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001 +# -Range: 0-300 + +Cristobalite(alpha) + SiO2 = + 1.0000 SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) +# Enthalpy of formation: -216.755 kcal/mol + -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005 +# -Range: 0-300 + +Cristobalite(beta) + SiO2 = + 1.0000 SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) +# Enthalpy of formation: -215.675 kcal/mol + -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005 +# -Range: 0-300 + +Crocoite + PbCrO4 = + 1.0000 CrO4-- + 1.0000 Pb++ + log_k -12.7177 + -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite +# Enthalpy of formation: -222 kcal/mol + -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001 +# -Range: 0-200 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A +# Enthalpy of formation: -697.413 kcal/mol + -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002 +# -Range: 0-300 + +Cs + Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ + log_k 72.5987 + -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs +# Enthalpy of formation: 0 kJ/mol + -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002 +# -Range: 0-300 + +Cs2NaAmCl6 + Cs2NaAmCl6 = + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl- + log_k 11.7089 + -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 +# Enthalpy of formation: -2315.8 kJ/mol + -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001 +# -Range: 0-200 + +Cs2U2O7 + Cs2U2O7 +6.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O + log_k 31.0263 + -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 +# Enthalpy of formation: -3220 kJ/mol + -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005 +# -Range: 0-300 + +Cs2U4O12 + Cs2U4O12 +8.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O + log_k 18.9460 + -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 +# Enthalpy of formation: -5571.8 kJ/mol + -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004 +# -Range: 0-300 + +Cs2UO4 + Cs2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O + log_k 35.8930 + -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 +# Enthalpy of formation: -1928 kJ/mol + -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002 +# -Range: 0-300 + +Cu + Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu +# Enthalpy of formation: 0 kcal/mol + -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002 +# -Range: 0-300 + +Cu3(PO4)2 + Cu3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + log_k -12.2247 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O + log_k -10.4763 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O +# Enthalpy of formation: 0 kcal/mol + +CuCl2 + CuCl2 = + 1.0000 Cu++ + 2.0000 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 +# Enthalpy of formation: -219.874 kJ/mol + -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001 +# -Range: 0-200 + +CuCr2O4 + CuCr2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 +# Enthalpy of formation: -307.331 kcal/mol + -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002 +# -Range: 0-200 + +CuF + CuF = + 1.0000 Cu+ + 1.0000 F- + log_k 7.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF +# Enthalpy of formation: 0 kcal/mol + +CuF2 + CuF2 = + 1.0000 Cu++ + 2.0000 F- + log_k -0.6200 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 +# Enthalpy of formation: 0 kcal/mol + +CuF2:2H2O + CuF2:2H2O = + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O + log_k -4.5500 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O +# Enthalpy of formation: 0 kcal/mol + +CuSeO3 + CuSeO3 = + 1.0000 Cu++ + 1.0000 SeO3-- + log_k -7.6767 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 +# Enthalpy of formation: 0 kcal/mol + +Cuprite + Cu2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite +# Enthalpy of formation: -40.83 kcal/mol + -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001 +# -Range: 0-300 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A +# Enthalpy of formation: -1693.04 kcal/mol + -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002 +# -Range: 0-300 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A +# Enthalpy of formation: -1689.51 kcal/mol + -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002 +# -Range: 0-300 + +Dawsonite + NaAlCO3(OH)2 +3.0000 H+ = + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite +# Enthalpy of formation: -1963.96 kJ/mol + -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002 +# -Range: 0-200 + +Delafossite + CuFeO2 +4.0000 H+ = + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite +# Enthalpy of formation: -126.904 kcal/mol + -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001 +# -Range: 0-300 + +Diaspore + AlHO2 +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore +# Enthalpy of formation: -238.924 kcal/mol + -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002 +# -Range: 0-300 + +Dicalcium_silicate + Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate +# Enthalpy of formation: -2317.9 kJ/mol + -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005 +# -Range: 0-300 + +Diopside + CaMgSi2O6 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside +# Enthalpy of formation: -765.378 kcal/mol + -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005 +# -Range: 0-300 + +Dioptase + CuSiO2(OH)2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase +# Enthalpy of formation: -1358.47 kJ/mol + -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001 +# -Range: 0-200 + +Dolomite + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite +# Enthalpy of formation: -556.631 kcal/mol + -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002 +# -Range: 0-300 + +Dolomite-dis + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis +# Enthalpy of formation: -553.704 kcal/mol + -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002 +# -Range: 0-300 + +Dolomite-ord + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord +# Enthalpy of formation: -556.631 kcal/mol + -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002 +# -Range: 0-300 + +Downeyite + SeO2 +1.0000 H2O = + 1.0000 SeO3-- + 2.0000 H+ + log_k -6.7503 + -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite +# Enthalpy of formation: -53.8 kcal/mol + -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001 +# -Range: 0-300 + +Dy + Dy +3.0000 H+ +0.7500 O2 = + 1.0000 Dy+++ + 1.5000 H2O + log_k 180.8306 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy +# Enthalpy of formation: 0 kJ/mol + -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002 +# -Range: 0-300 + +Dy(OH)3 + Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O + log_k 15.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Dy(OH)3(am) + Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Dy2(CO3)3 + Dy2(CO3)3 +3.0000 H+ = + 2.0000 Dy+++ + 3.0000 HCO3- + log_k -3.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Dy2O3 + Dy2O3 +6.0000 H+ = + 2.0000 Dy+++ + 3.0000 H2O + log_k 47.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 +# Enthalpy of formation: 0 kcal/mol + +DyF3:.5H2O + DyF3:.5H2O = + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F- + log_k -16.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +DyPO4:10H2O + DyPO4:10H2O +1.0000 H+ = + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Enstatite + MgSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite +# Enthalpy of formation: -369.686 kcal/mol + -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005 +# -Range: 0-300 + +Epidote + Ca2FeAl2Si3O12OH +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote +# Enthalpy of formation: -1543.99 kcal/mol + -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005 +# -Range: 0-300 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord +# Enthalpy of formation: -1544.02 kcal/mol + -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002 +# -Range: 0-300 + +Epsomite + MgSO4:7H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O + log_k -1.9623 + -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite +# Enthalpy of formation: 0 kcal/mol + +Er + Er +3.0000 H+ +0.7500 O2 = + 1.0000 Er+++ + 1.5000 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er +# Enthalpy of formation: 0 kJ/mol + -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005 +# -Range: 0-300 + +Er(OH)3 + Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Er(OH)3(am) + Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Er2(CO3)3 + Er2(CO3)3 +3.0000 H+ = + 2.0000 Er+++ + 3.0000 HCO3- + log_k -2.6136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Er2O3 + Er2O3 +6.0000 H+ = + 2.0000 Er+++ + 3.0000 H2O + log_k 42.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 +# Enthalpy of formation: 0 kcal/mol + +ErF3:.5H2O + ErF3:.5H2O = + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F- + log_k -16.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +ErPO4:10H2O + ErPO4:10H2O +1.0000 H+ = + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Erythrite + Co3(AsO4)2:8H2O +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O + log_k 6.3930 + -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite +# Enthalpy of formation: 0 kcal/mol + +Eskolaite + Cr2O3 +2.0000 H2O +1.5000 O2 = + 2.0000 CrO4-- + 4.0000 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite +# Enthalpy of formation: -1139.74 kJ/mol + -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001 +# -Range: 0-300 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+ = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite +# Enthalpy of formation: -4193 kcal/mol + -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003 +# -Range: 0-200 + +Eu + Eu +3.0000 H+ +0.7500 O2 = + 1.0000 Eu+++ + 1.5000 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002 +# -Range: 0-300 + +Eu(IO3)3:2H2O + Eu(IO3)3:2H2O = + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3- + log_k -11.6999 + -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O +# Enthalpy of formation: -1861.99 kJ/mol + -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001 +# -Range: 0-200 + +Eu(NO3)3:6H2O + Eu(NO3)3:6H2O = + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O + log_k 1.3082 + -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O +# Enthalpy of formation: -2956.11 kJ/mol + -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001 +# -Range: 0-200 + +Eu(OH)2.5Cl.5 + Eu(OH)2.5Cl.5 +2.5000 H+ = + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O + log_k 12.5546 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 +# Enthalpy of formation: 0 kcal/mol + +Eu(OH)2Cl + Eu(OH)2Cl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O + log_k 8.7974 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl +# Enthalpy of formation: 0 kcal/mol + +Eu(OH)3 + Eu(OH)3 +3.0000 H+ = + 1.0000 Eu+++ + 3.0000 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 +# Enthalpy of formation: -1336.04 kJ/mol + -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002 +# -Range: 0-200 + +Eu2(CO3)3:3H2O + Eu2(CO3)3:3H2O +3.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3- + log_k -5.8707 + -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O +# Enthalpy of formation: -4000.65 kJ/mol + -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002 +# -Range: 0-200 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O +# Enthalpy of formation: -6139.77 kJ/mol + -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001 +# -Range: 0-200 + +Eu2O3(cubic) + Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) +# Enthalpy of formation: -1661.96 kJ/mol + -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002 +# -Range: 0-200 + +Eu2O3(monoclinic) + Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) +# Enthalpy of formation: -1650.88 kJ/mol + -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002 +# -Range: 0-200 + +Eu3O4 + Eu3O4 +8.0000 H+ = + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 +# Enthalpy of formation: -2270.56 kJ/mol + -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002 +# -Range: 0-200 + +EuBr3 + EuBr3 = + 1.0000 Eu+++ + 3.0000 Br- + log_k 29.8934 + -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 +# Enthalpy of formation: -752.769 kJ/mol + -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002 +# -Range: 0-200 + +EuCl2 + EuCl2 = + 1.0000 Eu++ + 2.0000 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -822.5 kJ/mol + -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001 +# -Range: 0-200 + +EuCl3 + EuCl3 = + 1.0000 Eu+++ + 3.0000 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -935.803 kJ/mol + -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001 +# -Range: 0-200 + +EuCl3:6H2O + EuCl3:6H2O = + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O +# Enthalpy of formation: -2781.66 kJ/mol + -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001 +# -Range: 0-200 + +EuF3:0.5H2O + EuF3:0.5H2O = + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F- + log_k -16.4847 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O +# Enthalpy of formation: 0 kcal/mol + +EuO + EuO +2.0000 H+ = + 1.0000 Eu++ + 1.0000 H2O + log_k 37.4800 + -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO +# Enthalpy of formation: -592.245 kJ/mol + -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002 +# -Range: 0-300 + +EuOCl + EuOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl +# Enthalpy of formation: -911.17 kJ/mol + -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002 +# -Range: 0-200 + +EuOHCO3 + EuOHCO3 +2.0000 H+ = + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3- + log_k 2.5239 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: 0 kcal/mol + +EuPO4:10H2O + EuPO4:10H2O +1.0000 H+ = + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -12.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +EuS + EuS +1.0000 H+ = + 1.0000 Eu++ + 1.0000 HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS +# Enthalpy of formation: -447.302 kJ/mol + -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001 +# -Range: 0-200 + +EuSO4 + EuSO4 = + 1.0000 Eu++ + 1.0000 SO4-- + log_k -8.8449 + -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 +# Enthalpy of formation: -1471.08 kJ/mol + -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001 +# -Range: 0-200 + +Eucryptite + LiAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite +# Enthalpy of formation: -2124.41 kJ/mol + -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002 +# -Range: 0-300 + +Fayalite + Fe2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite +# Enthalpy of formation: -354.119 kcal/mol + -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004 +# -Range: 0-300 + +Fe + Fe +2.0000 H+ +0.5000 O2 = + 1.0000 Fe++ + 1.0000 H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe +# Enthalpy of formation: 0 kcal/mol + -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002 +# -Range: 0-300 + +Fe(OH)2 + Fe(OH)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -568.525 kJ/mol + -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002 +# -Range: 0-300 + +Fe(OH)3 + Fe(OH)3 +3.0000 H+ = + 1.0000 Fe+++ + 3.0000 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -823.013 kJ/mol + -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002 +# -Range: 0-300 + +Fe2(SO4)3 + Fe2(SO4)3 = + 2.0000 Fe+++ + 3.0000 SO4-- + log_k 3.2058 + -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 +# Enthalpy of formation: -2577.16 kJ/mol + -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002 +# -Range: 0-300 + +FeF2 + FeF2 = + 1.0000 Fe++ + 2.0000 F- + log_k -2.3817 + -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 +# Enthalpy of formation: -711.26 kJ/mol + -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002 +# -Range: 0-300 + +FeF3 + FeF3 = + 1.0000 Fe+++ + 3.0000 F- + log_k -19.2388 + -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 +# Enthalpy of formation: -249 kcal/mol + -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001 +# -Range: 0-200 + +FeO + FeO +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO +# Enthalpy of formation: -65.02 kcal/mol + -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002 +# -Range: 0-300 + +FeSO4 + FeSO4 = + 1.0000 Fe++ + 1.0000 SO4-- + log_k 2.6565 + -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 +# Enthalpy of formation: -928.771 kJ/mol + -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002 +# -Range: 0-300 + +FeV2O4 + FeV2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O + log_k 280.5528 + -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 +# Enthalpy of formation: -5.8 kcal/mol + -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003 +# -Range: 0-200 + +Ferrite-Ca + CaFe2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca +# Enthalpy of formation: -363.494 kcal/mol + -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002 +# -Range: 0-300 + +Ferrite-Cu + CuFe2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu +# Enthalpy of formation: -965.178 kJ/mol + -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002 +# -Range: 0-300 + +Ferrite-Dicalcium + Ca2Fe2O5 +10.0000 H+ = + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium +# Enthalpy of formation: -2139.26 kJ/mol + -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002 +# -Range: 0-300 + +Ferrite-Mg + MgFe2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg +# Enthalpy of formation: -1428.42 kJ/mol + -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002 +# -Range: 0-300 + +Ferrite-Zn + ZnFe2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn +# Enthalpy of formation: -1169.29 kJ/mol + -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002 +# -Range: 0-300 + +Ferroselite + FeSe2 +0.5000 H2O = + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se-- + log_k -80.7998 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite +# Enthalpy of formation: -25 kcal/mol + -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002 +# -Range: 0-300 + +Ferrosilite + FeSiO3 +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite +# Enthalpy of formation: -285.658 kcal/mol + -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005 +# -Range: 0-300 + +Fluorapatite + Ca5(PO4)3F +3.0000 H+ = + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++ + log_k -24.9940 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol + -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 +# -Range: 0-300 + +Fluorite + CaF2 = + 1.0000 Ca++ + 2.0000 F- + log_k -10.0370 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol + -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 +# -Range: 0-300 + +Forsterite + Mg2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++ + log_k 27.8626 + -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite +# Enthalpy of formation: -520 kcal/mol + -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005 +# -Range: 0-300 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O +8.0000 H+ = + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite +# Enthalpy of formation: -1438.27 kcal/mol + -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005 +# -Range: 0-300 + +Frankdicksonite + BaF2 = + 1.0000 Ba++ + 2.0000 F- + log_k -5.7600 + -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite +# Enthalpy of formation: 0 kcal/mol + +Freboldite + CoSe = + 1.0000 Co++ + 1.0000 Se-- + log_k -24.3358 + -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite +# Enthalpy of formation: -15.295 kcal/mol + -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001 +# -Range: 0-200 + +Ga + Ga +3.0000 H+ +0.7500 O2 = + 1.0000 Ga+++ + 1.5000 H2O + log_k 92.3567 + -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga +# Enthalpy of formation: 0 kJ/mol + -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004 +# -Range: 0-300 + +Galena + PbS +1.0000 H+ = + 1.0000 HS- + 1.0000 Pb++ + log_k -14.8544 + -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena +# Enthalpy of formation: -23.5 kcal/mol + -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001 +# -Range: 0-300 + +Gaylussite + CaNa2(CO3)2:5H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O + log_k 11.1641 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite +# Enthalpy of formation: 0 kcal/mol + +Gd + Gd +3.0000 H+ +0.7500 O2 = + 1.0000 Gd+++ + 1.5000 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd +# Enthalpy of formation: 0 kJ/mol + -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005 +# -Range: 0-300 + +Gd(OH)3 + Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O + log_k 15.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Gd(OH)3(am) + Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O + log_k 17.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Gd2(CO3)3 + Gd2(CO3)3 +3.0000 H+ = + 2.0000 Gd+++ + 3.0000 HCO3- + log_k -3.7136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Gd2O3 + Gd2O3 +6.0000 H+ = + 2.0000 Gd+++ + 3.0000 H2O + log_k 53.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 +# Enthalpy of formation: 0 kcal/mol + +GdF3:.5H2O + GdF3:.5H2O = + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F- + log_k -16.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +GdPO4:10H2O + GdPO4:10H2O +1.0000 H+ = + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Gehlenite + Ca2Al2SiO7 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite +# Enthalpy of formation: -951.225 kcal/mol + -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002 +# -Range: 0-300 + +Gibbsite + Al(OH)3 +3.0000 H+ = + 1.0000 Al+++ + 3.0000 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite +# Enthalpy of formation: -309.065 kcal/mol + -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002 +# -Range: 0-300 + +Gismondine + Ca2Al4Si4O16:9H2O +16.0000 H+ = + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O + log_k 41.7170 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine +# Enthalpy of formation: 0 kcal/mol + +Glauberite + Na2Ca(SO4)2 = + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4-- + log_k -5.4690 + -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite +# Enthalpy of formation: 0 kcal/mol + +Goethite + FeOOH +3.0000 H+ = + 1.0000 Fe+++ + 2.0000 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite +# Enthalpy of formation: -559.328 kJ/mol + -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001 +# -Range: 0-200 + +Greenalite + Fe3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite +# Enthalpy of formation: -787.778 kcal/mol + -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005 +# -Range: 0-300 + +Grossular + Ca3Al2(SiO4)3 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular +# Enthalpy of formation: -1582.74 kcal/mol + -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005 +# -Range: 0-300 + +Gypsum + CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum +# Enthalpy of formation: -2022.69 kJ/mol + -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001 +# -Range: 0-300 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O +4.0000 H+ = + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite +# Enthalpy of formation: -1176.55 kcal/mol + -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006 +# -Range: 0-300 + +HTcO4 + HTcO4 = + 1.0000 H+ + 1.0000 TcO4- + log_k 5.9566 + -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 +# Enthalpy of formation: -703.945 kJ/mol + -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001 +# -Range: 0-200 + +Haiweeite + Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+ = + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O + log_k -7.0413 + -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite +# Enthalpy of formation: 0 kcal/mol + +Halite + NaCl = + 1.0000 Cl- + 1.0000 Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite +# Enthalpy of formation: -98.26 kcal/mol + -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001 +# -Range: 0-300 + +Hatrurite + Ca3SiO5 +6.0000 H+ = + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite +# Enthalpy of formation: -700.234 kcal/mol + -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004 +# -Range: 0-300 + +Hausmannite + Mn3O4 +8.0000 H+ = + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite +# Enthalpy of formation: -1387.83 kJ/mol + -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002 +# -Range: 0-300 + +Heazlewoodite + Ni3S2 +4.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++ + log_k 28.2477 + -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite +# Enthalpy of formation: -203.012 kJ/mol + -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002 +# -Range: 0-300 + +Hedenbergite + CaFe(SiO3)2 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite +# Enthalpy of formation: -678.276 kcal/mol + -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005 +# -Range: 0-300 + +Hematite + Fe2O3 +6.0000 H+ = + 2.0000 Fe+++ + 3.0000 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite +# Enthalpy of formation: -197.72 kcal/mol + -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002 +# -Range: 0-300 + +Hercynite + FeAl2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite +# Enthalpy of formation: -1966.45 kJ/mol + -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002 +# -Range: 0-300 + +Herzenbergite + SnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sn++ + log_k -15.5786 + -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite +# Enthalpy of formation: -25.464 kcal/mol + -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001 +# -Range: 0-300 + +Heulandite +# Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O + Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O + log_k 3.3506 + -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite +# Enthalpy of formation: -10594.5 kJ/mol + -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006 +# -Range: 0-300 + +Hexahydrite + MgSO4:6H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O + log_k -1.7268 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite +# Enthalpy of formation: 0 kcal/mol + +Hf(s) + Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O + log_k 189.9795 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf +# Enthalpy of formation: -0.003 kJ/mol + +HfB2 + HfB2 +2.7500 H+ +2.2500 H2O = + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4- + log_k 55.7691 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 +# Enthalpy of formation: -78.6 kJ/mol + +HfBr2 + HfBr2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br- + log_k 114.9446 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 +# Enthalpy of formation: -98 kJ/mol + +HfBr4 + HfBr4 = + 1.0000 Hf++++ + 4.0000 Br- + log_k 48.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 +# Enthalpy of formation: -183.1 kJ/mol + +HfC + HfC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++ + log_k 215.0827 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfC +# Enthalpy of formation: -54 kJ/mol + +HfCl2 + HfCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl- + log_k 109.1624 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 +# Enthalpy of formation: -125 kJ/mol + +HfCl4 + HfCl4 = + 1.0000 Hf++++ + 4.0000 Cl- + log_k 38.0919 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 +# Enthalpy of formation: -236.7 kJ/mol + +HfF2 + HfF2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F- + log_k 81.7647 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 +# Enthalpy of formation: -235 kJ/mol + +HfF4 + HfF4 = + 1.0000 Hf++++ + 4.0000 F- + log_k -19.2307 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 +# Enthalpy of formation: -461.4 kJ/mol + +HfI2 + HfI2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I- + log_k 117.4971 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 +# Enthalpy of formation: -65 kJ/mol + +HfI4 + HfI4 = + 1.0000 Hf++++ + 4.0000 I- + log_k 54.1798 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 +# Enthalpy of formation: -118 kJ/mol + +HfN + HfN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3 + log_k 69.4646 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfN +# Enthalpy of formation: -89.3 kJ/mol + +HfO2 + HfO2 +4.0000 H+ = + 1.0000 Hf++++ + 2.0000 H2O + log_k 1.1829 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 +# Enthalpy of formation: -267.1 kJ/mol + +HfS2 + HfS2 +2.0000 H+ = + 1.0000 Hf++++ + 2.0000 HS- + log_k -1.5845 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 +# Enthalpy of formation: -140 kJ/mol + +HfS3 + HfS3 +1.0000 H+ = + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2-- + log_k -18.9936 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 +# Enthalpy of formation: -149 kJ/mol + +Hg2SO4 + Hg2SO4 = + 1.0000 Hg2++ + 1.0000 SO4-- + log_k -6.1170 + -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 +# Enthalpy of formation: -743.09 kJ/mol + -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001 +# -Range: 0-200 + +Hg2SeO3 + Hg2SeO3 = + 1.0000 Hg2++ + 1.0000 SeO3-- + log_k -14.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 +# Enthalpy of formation: 0 kcal/mol + +HgSeO3 + HgSeO3 = + 1.0000 Hg++ + 1.0000 SeO3-- + log_k -13.8957 + -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 +# Enthalpy of formation: 0 kcal/mol + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite +# Enthalpy of formation: -637.404 kcal/mol + -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005 +# -Range: 0-300 + +Hinsdalite + Al3PPbSO8(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k 9.8218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite +# Enthalpy of formation: 0 kcal/mol + +Ho + Ho +3.0000 H+ +0.7500 O2 = + 1.0000 Ho+++ + 1.5000 H2O + log_k 182.8097 + -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002 +# -Range: 0-300 + +Ho(OH)3 + Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O + log_k 15.3852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Ho(OH)3(am) + Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O + log_k 17.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Ho2(CO3)3 + Ho2(CO3)3 +3.0000 H+ = + 2.0000 Ho+++ + 3.0000 HCO3- + log_k -2.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Ho2O3 + Ho2O3 +6.0000 H+ = + 2.0000 Ho+++ + 3.0000 H2O + log_k 47.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 +# Enthalpy of formation: 0 kcal/mol + +HoF3:.5H2O + HoF3:.5H2O = + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F- + log_k -16.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +HoPO4:10H2O + HoPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Hopeite + Zn3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O + log_k -10.6563 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite +# Enthalpy of formation: 0 kcal/mol + +Huntite + CaMg3(CO3)4 +4.0000 H+ = + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite +# Enthalpy of formation: -1082.6 kcal/mol + -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002 +# -Range: 0-300 + +Hydroboracite + MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3 + log_k 20.3631 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite +# Enthalpy of formation: 0 kcal/mol + +Hydrocerussite + Pb3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++ + log_k 1.8477 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite +# Enthalpy of formation: 0 kcal/mol + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O +6.0000 H+ = + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite +# Enthalpy of formation: -1557.09 kcal/mol + -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002 +# -Range: 0-300 + +Hydrophilite + CaCl2 = + 1.0000 Ca++ + 2.0000 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite +# Enthalpy of formation: -795.788 kJ/mol + -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002 +# -Range: 0-300 + +Hydroxylapatite + Ca5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++ + log_k -3.0746 + -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite +# Enthalpy of formation: -6685.52 kJ/mol + -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002 +# -Range: 0-300 + +Hydrozincite + Zn5(OH)6(CO3)2 +8.0000 H+ = + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O + log_k 30.3076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite +# Enthalpy of formation: 0 kcal/mol + +I2 + I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- + log_k -24.8084 + -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 +# Enthalpy of formation: 0 kJ/mol + -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001 +# -Range: 0-300 + +Ice + H2O = + 1.0000 H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice +# Enthalpy of formation: -69.93 kcal/mol + -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001 +# -Range: 0-200 + +Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 9.0260 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol + -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 +# -Range: 0-300 + +Ilmenite + FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4 + log_k 0.9046 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite +# Enthalpy of formation: -1236.65 kJ/mol + +In + In +3.0000 H+ +0.7500 O2 = + 1.0000 In+++ + 1.5000 H2O + log_k 81.6548 + -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In +# Enthalpy of formation: 0 kJ/mol + -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004 +# -Range: 0-300 + +Jadeite + NaAl(SiO3)2 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite +# Enthalpy of formation: -722.116 kcal/mol + -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005 +# -Range: 0-300 + +Jarosite + KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite +# Enthalpy of formation: -894.79 kcal/mol + -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002 +# -Range: 0-200 + +Jarosite-Na + NaFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -5.4482 + -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na +# Enthalpy of formation: 0 kcal/mol + +K + K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K +# Enthalpy of formation: 0 kJ/mol + -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002 +# -Range: 0-300 + +K-Feldspar + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar +# Enthalpy of formation: -949.188 kcal/mol + -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006 +# -Range: 0-300 + +K2CO3:1.5H2O + K2CO3:1.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+ + log_k 13.3785 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O +# Enthalpy of formation: 0 kcal/mol + +K2O + K2O +2.0000 H+ = + 1.0000 H2O + 2.0000 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O +# Enthalpy of formation: -86.8 kcal/mol + -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002 +# -Range: 0-300 + +K2Se + K2Se = + 1.0000 Se-- + 2.0000 K+ + log_k 11.2925 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se +# Enthalpy of formation: -92 kcal/mol + -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001 +# -Range: 0-200 + +K2UO4 + K2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+ + log_k 33.8714 + -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 +# Enthalpy of formation: -1920.7 kJ/mol + -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002 +# -Range: 0-200 + +K3H(SO4)2 + K3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+ + log_k -3.6233 + -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol + +K8H4(CO3)6:3H2O + K8H4(CO3)6:3H2O +2.0000 H+ = + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+ + log_k 27.7099 + -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O +# Enthalpy of formation: 0 kcal/mol + +KAl(SO4)2 + KAl(SO4)2 = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + log_k 3.3647 + -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 +# Enthalpy of formation: -2470.29 kJ/mol + -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002 +# -Range: 0-300 + +KBr + KBr = + 1.0000 Br- + 1.0000 K+ + log_k 1.0691 + -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -393.798 kJ/mol + -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000 +# -Range: 0-300 + +KMgCl3 + KMgCl3 = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + log_k 21.2618 + -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 +# Enthalpy of formation: -1086.6 kJ/mol + -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001 +# -Range: 0-200 + +KMgCl3:2H2O + KMgCl3:2H2O = + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl- + log_k 13.9755 + -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O +# Enthalpy of formation: -1714.2 kJ/mol + -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001 +# -Range: 0-200 + +KNaCO3:6H2O + KNaCO3:6H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O + log_k 10.2593 + -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O +# Enthalpy of formation: 0 kcal/mol + +KTcO4 + KTcO4 = + 1.0000 K+ + 1.0000 TcO4- + log_k -2.2667 + -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 +# Enthalpy of formation: -1021.67 kJ/mol + -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005 +# -Range: 0-300 + +KUO2AsO4 + KUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++ + log_k -4.1741 + -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 +# Enthalpy of formation: 0 kcal/mol + +Kainite + KMgClSO4:3H2O = + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O + log_k -0.3114 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite +# Enthalpy of formation: 0 kcal/mol + +Kalicinite + KHCO3 = + 1.0000 HCO3- + 1.0000 K+ + log_k 0.2837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite +# Enthalpy of formation: 0 kcal/mol + +Kalsilite + KAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite +# Enthalpy of formation: -509.408 kcal/mol + -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005 +# -Range: 0-300 + +Kaolinite + Al2Si2O5(OH)4 +6.0000 H+ = + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite +# Enthalpy of formation: -982.221 kcal/mol + -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005 +# -Range: 0-300 + +Karelianite + V2O3 +6.0000 H+ = + 2.0000 V+++ + 3.0000 H2O + log_k 9.9424 + -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite +# Enthalpy of formation: -1218.98 kJ/mol + -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005 +# -Range: 0-300 + +Kasolite + Pb(UO2)SiO4:H2O +4.0000 H+ = + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O + log_k 7.2524 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite +# Enthalpy of formation: 0 kcal/mol + +Katoite + Ca3Al2H12O12 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O + log_k 78.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite +# Enthalpy of formation: 0 kcal/mol + +Kieserite + MgSO4:H2O = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4-- + log_k -0.2670 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite +# Enthalpy of formation: 0 kcal/mol + +Klockmannite + CuSe = + 1.0000 Cu++ + 1.0000 Se-- + log_k -41.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite +# Enthalpy of formation: -10 kcal/mol + -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002 +# -Range: 0-200 + +Krutaite + CuSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se-- + log_k -107.6901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite +# Enthalpy of formation: -11.5 kcal/mol + -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002 +# -Range: 0-200 + +Kyanite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite +# Enthalpy of formation: -616.897 kcal/mol + -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002 +# -Range: 0-300 + +La + La +3.0000 H+ +0.7500 O2 = + 1.0000 La+++ + 1.5000 H2O + log_k 184.7155 + -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La +# Enthalpy of formation: 0 kJ/mol + -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002 +# -Range: 0-300 + +La(OH)3 + La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O + log_k 20.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 +# Enthalpy of formation: 0 kcal/mol + +La(OH)3(am) + La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O + log_k 23.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +La2(CO3)3:8H2O + La2(CO3)3:8H2O +3.0000 H+ = + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O + log_k -4.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol + +La2O3 + La2O3 +6.0000 H+ = + 2.0000 La+++ + 3.0000 H2O + log_k 66.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 +# Enthalpy of formation: 0 kcal/mol + +LaCl3 + LaCl3 = + 1.0000 La+++ + 3.0000 Cl- + log_k 14.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 +# Enthalpy of formation: 0 kcal/mol + +LaCl3:7H2O + LaCl3:7H2O = + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O + log_k 4.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O +# Enthalpy of formation: 0 kcal/mol + +LaF3:.5H2O + LaF3:.5H2O = + 0.5000 H2O + 1.0000 La+++ + 3.0000 F- + log_k -18.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +LaPO4:10H2O + LaPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O + log_k -12.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Lammerite + Cu3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cu++ + log_k 1.5542 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite +# Enthalpy of formation: 0 kcal/mol +Lanarkite + Pb2(SO4)O +2.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++ + log_k -0.4692 + -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite +# Enthalpy of formation: -1171.59 kJ/mol + -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004 +# -Range: 0-200 + +Lansfordite + MgCO3:5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O + log_k 4.8409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite +# Enthalpy of formation: 0 kcal/mol + +Larnite + Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite +# Enthalpy of formation: -551.74 kcal/mol + -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004 +# -Range: 0-300 + +Laumontite + CaAl2Si4O12:4H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O + log_k 13.6667 + -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite +# Enthalpy of formation: -1728.66 kcal/mol + -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006 +# -Range: 0-300 + +Laurite + RuS2 = + 1.0000 Ru++ + 1.0000 S2-- + log_k -73.2649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite +# Enthalpy of formation: -199.586 kJ/mol + +Lawrencite + FeCl2 = + 1.0000 Fe++ + 2.0000 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite +# Enthalpy of formation: -341.65 kJ/mol + -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002 +# -Range: 0-300 + +Lawsonite + CaAl2Si2O7(OH)2:H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite +# Enthalpy of formation: -1158.1 kcal/mol + -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002 +# -Range: 0-300 + +Leonite + K2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O + log_k -4.1123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite +# Enthalpy of formation: 0 kcal/mol + +Li + Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005 +# -Range: 0-300 + +Li2Se + Li2Se +1.5000 O2 = + 1.0000 SeO3-- + 2.0000 Li+ + log_k 102.8341 + -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se +# Enthalpy of formation: -96 kcal/mol + -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002 +# -Range: 0-200 + +Li2UO4 + Li2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+ + log_k 27.8421 + -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 +# Enthalpy of formation: -1968.2 kJ/mol + -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002 +# -Range: 0-200 + +LiUO2AsO4 + LiUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++ + log_k -0.7862 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 +# Enthalpy of formation: 0 kcal/mol + +Lime + CaO +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime +# Enthalpy of formation: -151.79 kcal/mol + -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002 +# -Range: 0-300 + +Linnaeite + Co3S4 +4.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite +# Enthalpy of formation: -85.81 kcal/mol + -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002 +# -Range: 0-300 + +Litharge + PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + log_k 12.6388 + -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge +# Enthalpy of formation: -219.006 kJ/mol + -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001 +# -Range: 0-200 + +Lopezite + K2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite +# Enthalpy of formation: -493.003 kcal/mol + -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002 +# -Range: 0-200 + +Lu + Lu +3.0000 H+ +0.7500 O2 = + 1.0000 Lu+++ + 1.5000 H2O + log_k 181.3437 + -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu +# Enthalpy of formation: 0 kJ/mol + -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002 +# -Range: 0-300 + +Lu(OH)3 + Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O + log_k 14.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Lu(OH)3(am) + Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Lu2(CO3)3 + Lu2(CO3)3 +3.0000 H+ = + 2.0000 Lu+++ + 3.0000 HCO3- + log_k -2.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Lu2O3 + Lu2O3 +6.0000 H+ = + 2.0000 Lu+++ + 3.0000 H2O + log_k 45.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 +# Enthalpy of formation: 0 kcal/mol + +LuF3:.5H2O + LuF3:.5H2O = + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F- + log_k -15.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +LuPO4:10H2O + LuPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O + log_k -11.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Magnesiochromite + MgCr2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite +# Enthalpy of formation: -1783.6 kJ/mol + -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002 +# -Range: 0-200 + +Magnesite + MgCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + log_k 2.2936 + -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite +# Enthalpy of formation: -265.63 kcal/mol + -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002 +# -Range: 0-300 + +Magnetite + Fe3O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite +# Enthalpy of formation: -267.25 kcal/mol + -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002 +# -Range: 0-300 + +Malachite + Cu2CO3(OH)2 +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite +# Enthalpy of formation: -251.9 kcal/mol + -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002 +# -Range: 0-300 + +Manganite + MnO(OH) +3.0000 H+ = + 1.0000 Mn+++ + 2.0000 H2O + log_k -0.1646 + -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite +# Enthalpy of formation: 0 kcal/mol + +Manganosite + MnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + log_k 17.9240 + -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite +# Enthalpy of formation: -92.07 kcal/mol + -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002 +# -Range: 0-300 + +Margarite + CaAl4Si2O10(OH)2 +14.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite +# Enthalpy of formation: -1485.8 kcal/mol + -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002 +# -Range: 0-300 + +Massicot + PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + log_k 12.8210 + -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot +# Enthalpy of formation: -217.31 kJ/mol + -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001 +# -Range: 0-200 + +Matlockite + PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ + log_k -9.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite +# Enthalpy of formation: 0 kcal/mol + +Maximum_Microcline + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline +# Enthalpy of formation: -949.188 kcal/mol + -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006 +# -Range: 0-300 + +Mayenite + Ca12Al14O33 +66.0000 H+ = + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite +# Enthalpy of formation: -4644 kcal/mol + -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003 +# -Range: 0-200 + +Melanterite + FeSO4:7H2O = + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite +# Enthalpy of formation: -3014.48 kJ/mol + -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002 +# -Range: 0-300 + +Mercallite + KHSO4 = + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4-- + log_k -1.4389 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite +# Enthalpy of formation: 0 kcal/mol + +Merwinite + MgCa3(SiO4)2 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite +# Enthalpy of formation: -1090.8 kcal/mol + -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005 +# -Range: 0-300 + +Mesolite + Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+ = + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O + log_k 13.6191 + -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite +# Enthalpy of formation: -5947.05 kJ/mol + -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005 +# -Range: 0-300 + +Metacinnabar + HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ + log_k -38.5979 + -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar +# Enthalpy of formation: -11.8 kcal/mol + -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002 +# -Range: 0-300 + +Mg + Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ + log_k 122.5365 + -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002 +# -Range: 0-300 + +Mg1.25SO4(OH)0.5:0.5H2O + Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++ + log_k 5.2600 + -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O +# Enthalpy of formation: -401.717 kcal/mol + -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002 +# -Range: 0-300 + +Mg1.5SO4(OH) + Mg1.5SO4(OH) +1.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++ + log_k 9.2551 + -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) +# Enthalpy of formation: -422.693 kcal/mol + -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002 +# -Range: 0-300 + +Mg2V2O7 + Mg2V2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4--- + log_k -30.9025 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 +# Enthalpy of formation: -2836.23 kJ/mol + +MgBr2 + MgBr2 = + 1.0000 Mg++ + 2.0000 Br- + log_k 28.5302 + -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 +# Enthalpy of formation: -124 kcal/mol + -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002 +# -Range: 0-300 + +MgBr2:6H2O + MgBr2:6H2O = + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O + log_k 5.1656 + -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O +# Enthalpy of formation: -2409.73 kJ/mol + -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001 +# -Range: 0-200 + +MgCl2:2H2O + MgCl2:2H2O = + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O + log_k 12.7763 + -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O +# Enthalpy of formation: -1279.71 kJ/mol + -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002 +# -Range: 0-300 + +MgCl2:4H2O + MgCl2:4H2O = + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O + log_k 7.3581 + -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O +# Enthalpy of formation: -1899.01 kJ/mol + -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002 +# -Range: 0-300 + +MgCl2:H2O + MgCl2:H2O = + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl- + log_k 16.1187 + -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O +# Enthalpy of formation: -966.631 kJ/mol + -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002 +# -Range: 0-300 + +MgOHCl + MgOHCl +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++ + log_k 15.9138 + -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl +# Enthalpy of formation: -191.2 kcal/mol + -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002 +# -Range: 0-300 + +MgSO4 + MgSO4 = + 1.0000 Mg++ + 1.0000 SO4-- + log_k 4.8781 + -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1284.92 kJ/mol + -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002 +# -Range: 0-300 + +MgSeO3 + MgSeO3 = + 1.0000 Mg++ + 1.0000 SeO3-- + log_k 1.7191 + -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 +# Enthalpy of formation: -215.15 kcal/mol + -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002 +# -Range: 0-300 + +MgSeO3:6H2O + MgSeO3:6H2O = + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O + log_k -3.4222 + -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O +# Enthalpy of formation: -645.771 kcal/mol + -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001 +# -Range: 0-200 + +MgUO4 + MgUO4 +4.0000 H+ = + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O + log_k 23.0023 + -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 +# Enthalpy of formation: -1857.3 kJ/mol + -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002 +# -Range: 0-300 + +MgV2O6 + MgV2O6 +2.0000 H2O = + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+ + log_k -45.8458 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 +# Enthalpy of formation: -2201.88 kJ/mol + +Millerite + NiS +1.0000 H+ = + 1.0000 HS- + 1.0000 Ni++ + log_k -8.0345 + -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite +# Enthalpy of formation: -82.171 kJ/mol + -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001 +# -Range: 0-300 + +Minium + Pb3O4 +8.0000 H+ = + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O + log_k 16.2585 + -delta_H 0 # Not possible to calculate enthalpy of reaction Minium +# Enthalpy of formation: -718.493 kJ/mol + +Minnesotaite + Fe3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite +# Enthalpy of formation: -1153.37 kcal/mol + -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006 +# -Range: 0-300 + +Mirabilite + Na2SO4:10H2O = + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite +# Enthalpy of formation: -4328 kJ/mol + -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002 +# -Range: 0-200 + +Misenite + K8H6(SO4)7 = + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+ + log_k -11.0757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite +# Enthalpy of formation: 0 kcal/mol + +Mn + Mn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mn++ + log_k 82.9505 + -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002 +# -Range: 0-300 + +Mn(OH)2(am) + Mn(OH)2 +2.0000 H+ = + 1.0000 Mn++ + 2.0000 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) +# Enthalpy of formation: -695.096 kJ/mol + -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002 +# -Range: 0-200 + +Mn(OH)3 + Mn(OH)3 +3.0000 H+ = + 1.0000 Mn+++ + 3.0000 H2O + log_k 6.3412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Mn3(PO4)2 + Mn3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Mn++ + log_k 0.8167 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +MnCl2:2H2O + MnCl2:2H2O = + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O +# Enthalpy of formation: -1092.01 kJ/mol + -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001 +# -Range: 0-200 + +MnCl2:4H2O + MnCl2:4H2O = + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O +# Enthalpy of formation: -1687.41 kJ/mol + -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001 +# -Range: 0-200 + +MnCl2:H2O + MnCl2:H2O = + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O +# Enthalpy of formation: -789.793 kJ/mol + -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001 +# -Range: 0-200 + +MnHPO4 + MnHPO4 = + 1.0000 HPO4-- + 1.0000 Mn++ + log_k -12.9470 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: 0 kcal/mol + +MnO2(gamma) + MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- + log_k -16.1261 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) +# Enthalpy of formation: 0 kcal/mol + +MnSO4 + MnSO4 = + 1.0000 Mn++ + 1.0000 SO4-- + log_k 2.6561 + -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -1065.33 kJ/mol + -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002 +# -Range: 0-300 + +MnSe + MnSe = + 1.0000 Mn++ + 1.0000 Se-- + log_k -10.6848 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe +# Enthalpy of formation: -37 kcal/mol + -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001 +# -Range: 0-300 + +MnSeO3 + MnSeO3 = + 1.0000 Mn++ + 1.0000 SeO3-- + log_k -7.2700 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 +# Enthalpy of formation: 0 kcal/mol + +MnSeO3:2H2O + MnSeO3:2H2O = + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -6.3219 + -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O +# Enthalpy of formation: -314.423 kcal/mol + -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000 +# -Range: 0-200 + +MnV2O6 + MnV2O6 +2.0000 H2O = + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+ + log_k -52.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 +# Enthalpy of formation: -447.9 kcal/mol + +Mo + Mo +1.5000 O2 +1.0000 H2O = + 1.0000 MoO4-- + 2.0000 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo +# Enthalpy of formation: 0 kJ/mol + -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005 +# -Range: 0-300 + +MoSe2 + MoSe2 +3.0000 H2O +0.5000 O2 = + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+ + log_k -55.1079 + -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 +# Enthalpy of formation: -47 kcal/mol + -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002 +# -Range: 0-200 + +Modderite + CoAs +3.0000 H+ = + 1.0000 AsH3 + 1.0000 Co+++ + log_k -49.5512 + -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite +# Enthalpy of formation: -12.208 kcal/mol + +Molysite + FeCl3 = + 1.0000 Fe+++ + 3.0000 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite +# Enthalpy of formation: -399.24 kJ/mol + -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002 +# -Range: 0-300 + +Monohydrocalcite + CaCO3:H2O +1.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite +# Enthalpy of formation: -1498.29 kJ/mol + -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001 +# -Range: 0-200 + +Monteponite + CdO +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + log_k 15.0972 + -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite +# Enthalpy of formation: -258.35 kJ/mol + -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002 +# -Range: 0-200 + +Monticellite + CaMgSiO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite +# Enthalpy of formation: -540.8 kcal/mol + -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002 +# -Range: 0-300 + +Montmor-Ca + Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca +# Enthalpy of formation: -1361.5 kcal/mol + -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006 +# -Range: 0-300 + +Montmor-Cs + Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 1.9913 + -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs +# Enthalpy of formation: -1363.52 kcal/mol + -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006 +# -Range: 0-300 + +Montmor-K + K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K +# Enthalpy of formation: -1362.83 kcal/mol + -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006 +# -Range: 0-300 + +Montmor-Mg + Mg.495Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg +# Enthalpy of formation: -1357.87 kcal/mol + -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006 +# -Range: 0-300 + +Montmor-Na + Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na +# Enthalpy of formation: -1360.69 kcal/mol + -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006 +# -Range: 0-300 + +Montroydite + HgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Hg++ + log_k 2.4486 + -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite +# Enthalpy of formation: -90.79 kJ/mol + -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001 +# -Range: 0-300 + +Mordenite + Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O + log_k -5.1969 + -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite +# Enthalpy of formation: -6736.64 kJ/mol + -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006 +# -Range: 0-300 + +Mordenite-dehy + Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2 + log_k 9.9318 + -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy +# Enthalpy of formation: -5642.44 kJ/mol + -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006 +# -Range: 0-300 + +Morenosite + NiSO4:7H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite +# Enthalpy of formation: -2976.46 kJ/mol + -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002 +# -Range: 0-300 + +Muscovite + KAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite +# Enthalpy of formation: -1427.41 kcal/mol + -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005 +# -Range: 0-300 + +NH4HSe + NH4HSe = + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+ + log_k -22.0531 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe +# Enthalpy of formation: -133.041 kJ/mol + -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001 +# -Range: 0-200 +Na + Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na +# Enthalpy of formation: 0 kJ/mol + -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004 +# -Range: 0-300 + +Na2CO3 + Na2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 +# Enthalpy of formation: -1130.68 kJ/mol + -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002 +# -Range: 0-300 + +Na2CO3:7H2O + Na2CO3:7H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O +# Enthalpy of formation: -3199.19 kJ/mol + -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002 +# -Range: 0-200 + +Na2Cr2O7 + Na2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 +# Enthalpy of formation: -473 kcal/mol + -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001 +# -Range: 0-200 + +Na2CrO4 + Na2CrO4 = + 1.0000 CrO4-- + 2.0000 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 +# Enthalpy of formation: -320.8 kcal/mol + -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Na2O + Na2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O +# Enthalpy of formation: -99.14 kcal/mol + -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002 +# -Range: 0-300 + +Na2Se + Na2Se = + 1.0000 Se-- + 2.0000 Na+ + log_k 11.8352 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se +# Enthalpy of formation: -81.9 kcal/mol + -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Na2Se2 + Na2Se2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se-- + log_k -61.3466 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 +# Enthalpy of formation: -92.8 kcal/mol + -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002 +# -Range: 0-200 + +Na2SiO3 + Na2SiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 +# Enthalpy of formation: -373.19 kcal/mol + -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005 +# -Range: 0-300 + +Na2U2O7 + Na2U2O7 +6.0000 H+ = + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 +# Enthalpy of formation: -3203.8 kJ/mol + -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002 +# -Range: 0-300 + +Na2UO4(alpha) + Na2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+ + log_k 30.0231 + -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) +# Enthalpy of formation: -1897.7 kJ/mol + -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002 +# -Range: 0-300 + +Na3H(SO4)2 + Na3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+ + log_k -0.8906 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol + +Na3UO4 + Na3UO4 +4.0000 H+ = + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+ + log_k 56.2574 + -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 +# Enthalpy of formation: -2024 kJ/mol + -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002 +# -Range: 0-300 + +Na4Ca(SO4)3:2H2O + Na4Ca(SO4)3:2H2O = + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+ + log_k -5.8938 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O +# Enthalpy of formation: 0 kcal/mol + +Na4SiO4 + Na4SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+ + log_k 70.6449 + -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 +# Enthalpy of formation: -497.8 kcal/mol + -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005 +# -Range: 0-300 + +Na4UO2(CO3)3 + Na4UO2(CO3)3 +3.0000 H+ = + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+ + log_k 4.0395 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Na6Si2O7 + Na6Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+ + log_k 101.6199 + -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 +# Enthalpy of formation: -856.3 kcal/mol + -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006 +# -Range: 0-300 + +NaBr + NaBr = + 1.0000 Br- + 1.0000 Na+ + log_k 2.9739 + -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -361.062 kJ/mol + -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001 +# -Range: 0-300 + +NaBr:2H2O + NaBr:2H2O = + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O + log_k 2.1040 + -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O +# Enthalpy of formation: -951.968 kJ/mol + -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001 +# -Range: 0-200 + +NaFeO2 + NaFeO2 +4.0000 H+ = + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 +# Enthalpy of formation: -698.218 kJ/mol + -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002 +# -Range: 0-200 + +NaNpO2CO3:3.5H2O + NaNpO2CO3:3.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O + log_k -1.2342 + -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O +# Enthalpy of formation: -2935.76 kJ/mol + -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001 +# -Range: 0-300 + +NaTcO4 + NaTcO4 = + 1.0000 Na+ + 1.0000 TcO4- + log_k 1.5208 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 +# Enthalpy of formation: 0 kcal/mol + +NaUO3 + NaUO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 +# Enthalpy of formation: -1494.9 kJ/mol + -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001 +# -Range: 0-300 + +Nahcolite + NaHCO3 = + 1.0000 HCO3- + 1.0000 Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite +# Enthalpy of formation: -226.4 kcal/mol + -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001 +# -Range: 0-300 + +Nantokite + CuCl = + 1.0000 Cl- + 1.0000 Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite +# Enthalpy of formation: -137.329 kJ/mol + -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001 +# -Range: 0-200 + +Natrolite + Na2Al2Si3O10:2H2O +8.0000 H+ = + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O + log_k 18.5204 + -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite +# Enthalpy of formation: -5718.56 kJ/mol + -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005 +# -Range: 0-300 + +Natron + Na2CO3:10H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron +# Enthalpy of formation: -4079.39 kJ/mol + -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001 +# -Range: 0-300 + +Natrosilite + Na2Si2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite +# Enthalpy of formation: -590.36 kcal/mol + -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006 +# -Range: 0-300 + +Naumannite + Ag2Se = + 1.0000 Se-- + 2.0000 Ag+ + log_k -57.4427 + -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite +# Enthalpy of formation: -37.441 kJ/mol + -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002 +# -Range: 0-300 + +Nd + Nd +3.0000 H+ +0.7500 O2 = + 1.0000 Nd+++ + 1.5000 H2O + log_k 182.2233 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd +# Enthalpy of formation: 0 kJ/mol + -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005 +# -Range: 0-300 + +Nd(OH)3 + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 18.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Nd(OH)3(am) + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 20.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Nd(OH)3(c) + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 15.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) +# Enthalpy of formation: 0 kcal/mol + +Nd2(CO3)3 + Nd2(CO3)3 +3.0000 H+ = + 2.0000 Nd+++ + 3.0000 HCO3- + log_k -3.6636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Nd2O3 + Nd2O3 +6.0000 H+ = + 2.0000 Nd+++ + 3.0000 H2O + log_k 58.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 +# Enthalpy of formation: 0 kcal/mol + +NdF3:.5H2O + NdF3:.5H2O = + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F- + log_k -18.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +NdOHCO3 + NdOHCO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++ + log_k 2.8239 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 +# Enthalpy of formation: 0 kcal/mol + +NdPO4:10H2O + NdPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Nepheline + NaAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline +# Enthalpy of formation: -500.241 kcal/mol + -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005 +# -Range: 0-300 + +Nesquehonite + MgCO3:3H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite +# Enthalpy of formation: -472.576 kcal/mol + -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006 +# -Range: 0-300 + +Ni + Ni +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ni++ + log_k 50.9914 + -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni +# Enthalpy of formation: 0 kcal/mol + -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002 +# -Range: 0-300 + +Ni(OH)2 + Ni(OH)2 +2.0000 H+ = + 1.0000 Ni++ + 2.0000 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -529.998 kJ/mol + -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002 +# -Range: 0-200 + +Ni2P2O7 + Ni2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 Ni++ + log_k -8.8991 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 +# Enthalpy of formation: 0 kcal/mol + +Ni2SiO4 + Ni2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++ + log_k 14.3416 + -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 +# Enthalpy of formation: -341.705 kcal/mol + -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005 +# -Range: 0-300 + +Ni3(PO4)2 + Ni3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ni++ + log_k -6.6414 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +NiCO3 + NiCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Ni++ + log_k 3.5118 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 +# Enthalpy of formation: 0 kcal/mol + +NiCl2 + NiCl2 = + 1.0000 Ni++ + 2.0000 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 +# Enthalpy of formation: -305.336 kJ/mol + -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001 +# -Range: 0-200 + +NiCl2:2H2O + NiCl2:2H2O = + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O +# Enthalpy of formation: -922.135 kJ/mol + -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001 +# -Range: 0-200 + +NiCl2:4H2O + NiCl2:4H2O = + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O + log_k 3.8561 + -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O +# Enthalpy of formation: -1516.05 kJ/mol + -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001 +# -Range: 0-200 + +NiF2 + NiF2 = + 1.0000 Ni++ + 2.0000 F- + log_k 0.8772 + -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 +# Enthalpy of formation: -651.525 kJ/mol + -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002 +# -Range: 0-300 + +NiF2:4H2O + NiF2:4H2O = + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O + log_k -4.0588 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O +# Enthalpy of formation: 0 kcal/mol + +NiSO4 + NiSO4 = + 1.0000 Ni++ + 1.0000 SO4-- + log_k 5.3197 + -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -873.066 kJ/mol + -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002 +# -Range: 0-300 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) +# Enthalpy of formation: -2682.99 kJ/mol + -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001 +# -Range: 0-200 + +Nickelbischofite + NiCl2:6H2O = + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite +# Enthalpy of formation: -2103.23 kJ/mol + -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001 +# -Range: 0-200 + +Ningyoite + CaUP2O8:2H2O +2.0000 H+ = + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4-- + log_k -29.7931 + -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite +# Enthalpy of formation: -1016.65 kcal/mol + -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001 +# -Range: 0-200 + +Niter + KNO3 = + 1.0000 K+ + 1.0000 NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter +# Enthalpy of formation: -494.46 kJ/mol + -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000 +# -Range: 0-300 + +Nitrobarite + Ba(NO3)2 = + 1.0000 Ba++ + 2.0000 NO3- + log_k -2.4523 + -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite +# Enthalpy of formation: -992.082 kJ/mol + -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001 +# -Range: 0-300 + +Nontronite-Ca + Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca +# Enthalpy of formation: -1166.7 kcal/mol + -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006 +# -Range: 0-300 + +Nontronite-Cs + Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 5.7975 + -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs +# Enthalpy of formation: -1168.54 kcal/mol + -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006 +# -Range: 0-300 + +Nontronite-H + H.33Fe2Al.33Si3.67H2O12 +6.9900 H+ = + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -12.5401 + -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H +# Enthalpy of formation: -1147.12 kcal/mol + -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006 +# -Range: 0-300 + +Nontronite-K + K.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K +# Enthalpy of formation: -1167.93 kcal/mol + -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006 +# -Range: 0-300 + +Nontronite-Mg + Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg +# Enthalpy of formation: -1162.93 kcal/mol + -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006 +# -Range: 0-300 + +Nontronite-Na + Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na +# Enthalpy of formation: -1165.8 kcal/mol + -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006 +# -Range: 0-300 + +Np + Np +4.0000 H+ +1.0000 O2 = + 1.0000 Np++++ + 2.0000 H2O + log_k 174.1077 + -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np +# Enthalpy of formation: 0 kJ/mol + -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002 +# -Range: 0-300 + +Np(HPO4)2 + Np(HPO4)2 = + 1.0000 Np++++ + 2.0000 HPO4-- + log_k -30.9786 + -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -3121.54 kJ/mol + -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002 +# -Range: 0-300 + +Np(OH)4 + Np(OH)4 +4.0000 H+ = + 1.0000 Np++++ + 4.0000 H2O + log_k 0.8103 + -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -1620.86 kJ/mol + -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002 +# -Range: 0-300 + +Np2O5 + Np2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 NpO2+ + log_k 9.5000 + -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 +# Enthalpy of formation: -513.232 kcal/mol + -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003 +# -Range: 25-150 + +NpO2 + NpO2 +4.0000 H+ = + 1.0000 Np++++ + 2.0000 H2O + log_k -7.8026 + -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 +# Enthalpy of formation: -1074.07 kJ/mol + -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001 +# -Range: 0-300 + +NpO2(OH)2 + NpO2(OH)2 +2.0000 H+ = + 1.0000 NpO2++ + 2.0000 H2O + log_k 5.9851 + -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 +# Enthalpy of formation: -1377.16 kJ/mol + -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001 +# -Range: 0-300 + +NpO2OH(am) + NpO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 NpO2+ + log_k 4.2364 + -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) +# Enthalpy of formation: -1224.16 kJ/mol + -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001 +# -Range: 0-300 + +Okenite + CaSi2O4(OH)2:H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite +# Enthalpy of formation: -749.641 kcal/mol + -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006 +# -Range: 0-300 + +Orpiment + As2S3 +6.0000 H2O = + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+ + log_k -79.4159 + -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment +# Enthalpy of formation: -169.423 kJ/mol + -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002 +# -Range: 0-300 + +Otavite + CdCO3 +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol + +Ottemannite + Sn2S3 +3.0000 H+ = + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS- + log_k -46.2679 + -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite +# Enthalpy of formation: -63 kcal/mol + -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002 +# -Range: 0-200 + +Oxychloride-Mg + Mg2Cl(OH)3:4H2O +3.0000 H+ = + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O + log_k 25.8319 + -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg +# Enthalpy of formation: 0 kcal/mol + +P + P +1.5000 H2O +1.2500 O2 = + 1.0000 HPO4-- + 2.0000 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P +# Enthalpy of formation: 0 kJ/mol + -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002 +# -Range: 0-300 + +Paragonite + NaAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite +# Enthalpy of formation: -1416.96 kcal/mol + -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005 +# -Range: 0-300 + +Paralaurionite + PbClOH +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++ + log_k 0.2035 + -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite +# Enthalpy of formation: -460.417 kJ/mol + -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000 +# -Range: 0-200 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+ = + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite +# Enthalpy of formation: -3016.62 kcal/mol + -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006 +# -Range: 0-300 + +Parsonsite + Pb2UO2(PO4)2:2H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++ + log_k -27.7911 + -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite +# Enthalpy of formation: 0 kcal/mol + +Pb + Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ + log_k 47.1871 + -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb +# Enthalpy of formation: 0 kJ/mol + -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002 +# -Range: 0-300 + +Pb(H2PO4)2 + Pb(H2PO4)2 = + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4-- + log_k -9.8400 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb(IO3)2 + Pb(IO3)2 = + 1.0000 Pb++ + 2.0000 IO3- + log_k -12.5173 + -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 +# Enthalpy of formation: -495.525 kJ/mol + -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001 +# -Range: 0-200 + +Pb(N3)2(mono) + Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- + log_k -8.3583 + -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) +# Enthalpy of formation: 478.251 kJ/mol + -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002 +# -Range: 0-200 + +Pb(N3)2(orth) + Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- + log_k -8.7963 + -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) +# Enthalpy of formation: 476.139 kJ/mol + -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002 +# -Range: 0-200 + +Pb(Thiocyanate)2 + Pb(Thiocyanate)2 = + 1.0000 Pb++ + 2.0000 Thiocyanate- + log_k -0.0910 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: 151.212 kJ/mol + -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005 +# -Range: 0-200 + +Pb2Cl2CO3 + Pb2Cl2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ + log_k -9.6180 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 +# Enthalpy of formation: 0 kcal/mol + +Pb2Cl5NH4 + Pb2Cl5NH4 = + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl- + log_k -19.6100 + -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 +# Enthalpy of formation: -1034.51 kJ/mol + -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002 +# -Range: 0-200 + +Pb2O(N3)2 + Pb2O(N3)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++ + log_k -13.7066 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 +# Enthalpy of formation: 0 kcal/mol + +Pb2SiO4 + Pb2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++ + log_k 18.0370 + -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 +# Enthalpy of formation: -1363.55 kJ/mol + -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001 +# -Range: 0-200 + +Pb3(PO4)2 + Pb3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Pb++ + log_k -19.9744 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb3SO6 + Pb3SO6 +4.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++ + log_k 10.5981 + -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 +# Enthalpy of formation: -1399.17 kJ/mol + -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001 +# -Range: 0-200 + +Pb4Cl2(OH)6 + Pb4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O + log_k 17.2793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 +# Enthalpy of formation: 0 kcal/mol + +Pb4O(PO4)2 + Pb4O(PO4)2 +4.0000 H+ = + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++ + log_k -12.5727 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb4SO7 + Pb4SO7 +6.0000 H+ = + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++ + log_k 21.7354 + -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 +# Enthalpy of formation: -1626.87 kJ/mol + -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002 +# -Range: 0-200 + +PbBr2 + PbBr2 = + 1.0000 Pb++ + 2.0000 Br- + log_k -5.2413 + -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 +# Enthalpy of formation: -278.47 kJ/mol + -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001 +# -Range: 0-200 + +PbBrF + PbBrF = + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++ + log_k -8.0418 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF +# Enthalpy of formation: 0 kcal/mol + +PbCO3.PbO + PbCO3.PbO +3.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++ + log_k 9.6711 + -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO +# Enthalpy of formation: -918.502 kJ/mol + -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001 +# -Range: 0-200 + +PbF2 + PbF2 = + 1.0000 Pb++ + 2.0000 F- + log_k -5.2047 + -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 +# Enthalpy of formation: -663.937 kJ/mol + -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001 +# -Range: 0-300 + +PbFCl + PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ + log_k -8.9820 + -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl +# Enthalpy of formation: -534.692 kJ/mol + -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001 +# -Range: 0-200 + +PbHPO4 + PbHPO4 = + 1.0000 HPO4-- + 1.0000 Pb++ + log_k -15.7275 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: 0 kcal/mol + +PbI2 + PbI2 = + 1.0000 Pb++ + 2.0000 I- + log_k -8.0418 + -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 +# Enthalpy of formation: -175.456 kJ/mol + -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +PbSO4(NH3)2 + PbSO4(NH3)2 = + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3 + log_k -2.0213 + -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 +# Enthalpy of formation: -1099.64 kJ/mol + -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001 +# -Range: 0-200 + +PbSO4(NH3)4 + PbSO4(NH3)4 = + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3 + log_k 1.5024 + -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 +# Enthalpy of formation: -1265.18 kJ/mol + -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000 +# -Range: 0-200 + +PbSeO4 + PbSeO4 = + 1.0000 Pb++ + 1.0000 SeO4-- + log_k -6.9372 + -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 +# Enthalpy of formation: -609.125 kJ/mol + -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001 +# -Range: 0-200 + +Pd + Pd +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pd++ + log_k 12.0688 + -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd +# Enthalpy of formation: 0 kcal/mol + -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002 +# -Range: 0-300 + +PdO + PdO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pd++ + log_k 0.0643 + -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -20.4 kcal/mol + -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001 +# -Range: 0-300 + +Penroseite + NiSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se-- + log_k -98.8004 + -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite +# Enthalpy of formation: -26 kcal/mol + -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002 +# -Range: 0-300 + +Pentahydrite + MgSO4:5H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O + log_k -1.3872 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite +# Enthalpy of formation: 0 kcal/mol + +Periclase + MgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + log_k 21.3354 + -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase +# Enthalpy of formation: -143.8 kcal/mol + -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002 +# -Range: 0-300 + +Petalite + LiAlSi4O10 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite +# Enthalpy of formation: -4886.15 kJ/mol + -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006 +# -Range: 0-300 + +Phlogopite + KAlMg3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite +# Enthalpy of formation: -1488.07 kcal/mol + -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005 +# -Range: 0-300 + +Phosgenite + Pb2(CO3)Cl2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ + log_k -9.6355 + -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite +# Enthalpy of formation: -1071.34 kJ/mol + -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001 +# -Range: 0-200 + +Picromerite + K2Mg(SO4)2:6H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O + log_k -4.4396 + -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite +# Enthalpy of formation: 0 kcal/mol + +Pirssonite + Na2Ca(CO3)2:2H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+ + log_k 11.3230 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite +# Enthalpy of formation: 0 kcal/mol + +Plattnerite + PbO2 +4.0000 H+ = + 1.0000 Pb++++ + 2.0000 H2O + log_k -7.9661 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite +# Enthalpy of formation: -277.363 kJ/mol + +Plumbogummite + PbAl3(PO4)2(OH)5:H2O +7.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k -8.1463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite +# Enthalpy of formation: 0 kcal/mol + +Pm + Pm +3.0000 H+ +0.7500 O2 = + 1.0000 Pm+++ + 1.5000 H2O + log_k 180.6737 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm +# Enthalpy of formation: 0 kcal/mol + +Pm(OH)3 + Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Pm(OH)3(am) + Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O + log_k 18.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Pm2(CO3)3 + Pm2(CO3)3 +3.0000 H+ = + 2.0000 Pm+++ + 3.0000 HCO3- + log_k -3.5636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Pm2O3 + Pm2O3 +6.0000 H+ = + 2.0000 Pm+++ + 3.0000 H2O + log_k 48.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 +# Enthalpy of formation: 0 kcal/mol + +PmF3:.5H2O + PmF3:.5H2O = + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F- + log_k -18.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +PmPO4:10H2O + PmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Polydymite + Ni3S4 +2.0000 H+ = + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++ + log_k -48.9062 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite +# Enthalpy of formation: -78.014 kcal/mol + -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002 +# -Range: 0-200 + +Polyhalite + K2MgCa2(SO4)4:2H2O = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4-- + log_k -14.3124 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite +# Enthalpy of formation: 0 kcal/mol + +Portlandite + Ca(OH)2 +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite +# Enthalpy of formation: -986.074 kJ/mol + -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002 +# -Range: 0-300 + +Pr + Pr +3.0000 H+ +0.7500 O2 = + 1.0000 Pr+++ + 1.5000 H2O + log_k 183.6893 + -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr +# Enthalpy of formation: 0 kJ/mol + -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006 +# -Range: 0-300 + +Pr(OH)3 + Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O + log_k 19.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Pr(OH)3(am) + Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O + log_k 21.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Pr2(CO3)3 + Pr2(CO3)3 +3.0000 H+ = + 2.0000 Pr+++ + 3.0000 HCO3- + log_k -3.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Pr2O3 + Pr2O3 +6.0000 H+ = + 2.0000 Pr+++ + 3.0000 H2O + log_k 61.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 +# Enthalpy of formation: 0 kcal/mol + +PrF3:.5H2O + PrF3:.5H2O = + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F- + log_k -18.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +PrPO4:10H2O + PrPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Prehnite + Ca2Al2Si3O10(OH)2 +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite +# Enthalpy of formation: -1481.65 kcal/mol + -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005 +# -Range: 0-300 + +Przhevalskite + Pb(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -20.0403 + -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite +# Enthalpy of formation: -1087.51 kcal/mol + -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001 +# -Range: 0-200 + +Pseudowollastonite + CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite +# Enthalpy of formation: -388.9 kcal/mol + -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005 +# -Range: 0-300 + +Pu + Pu +4.0000 H+ +1.0000 O2 = + 1.0000 Pu++++ + 2.0000 H2O + log_k 170.3761 + -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu +# Enthalpy of formation: 0 kJ/mol + -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005 +# -Range: 0-300 + +Pu(HPO4)2 + Pu(HPO4)2 = + 1.0000 Pu++++ + 2.0000 HPO4-- + log_k -27.7025 + -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3086.61 kJ/mol + -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002 +# -Range: 0-300 + +Pu(OH)3 + Pu(OH)3 +3.0000 H+ = + 1.0000 Pu+++ + 3.0000 H2O + log_k 22.4499 + -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 +# Enthalpy of formation: -1301 kJ/mol + -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002 +# -Range: 0-300 + +Pu(OH)4 + Pu(OH)4 +4.0000 H+ = + 1.0000 Pu++++ + 4.0000 H2O + log_k 0.7578 + -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1610.59 kJ/mol + -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002 +# -Range: 0-300 + +Pu2O3 + Pu2O3 +6.0000 H+ = + 2.0000 Pu+++ + 3.0000 H2O + log_k 48.1332 + -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 +# Enthalpy of formation: -1680.36 kJ/mol + -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002 +# -Range: 0-300 + +PuF3 + PuF3 = + 1.0000 Pu+++ + 3.0000 F- + log_k -10.1872 + -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 +# Enthalpy of formation: -1551.33 kJ/mol + -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002 +# -Range: 0-300 + +PuF4 + PuF4 = + 1.0000 Pu++++ + 4.0000 F- + log_k -13.2091 + -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 +# Enthalpy of formation: -1777.24 kJ/mol + -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002 +# -Range: 0-300 + +PuO2 + PuO2 +4.0000 H+ = + 1.0000 Pu++++ + 2.0000 H2O + log_k -7.3646 + -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 +# Enthalpy of formation: -1055.69 kJ/mol + -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001 +# -Range: 0-300 + +PuO2(OH)2 + PuO2(OH)2 +2.0000 H+ = + 1.0000 PuO2++ + 2.0000 H2O + log_k 3.5499 + -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 +# Enthalpy of formation: -1357.52 kJ/mol + -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001 +# -Range: 0-300 + +PuO2HPO4 + PuO2HPO4 = + 1.0000 HPO4-- + 1.0000 PuO2++ + log_k -12.6074 + -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 +# Enthalpy of formation: -2103.55 kJ/mol + -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001 +# -Range: 0-300 + +PuO2OH(am) + PuO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 PuO2+ + log_k 5.4628 + -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) +# Enthalpy of formation: -1157.53 kJ/mol + -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001 +# -Range: 0-300 + +Pyrite + FeS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite +# Enthalpy of formation: -41 kcal/mol + -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000 +# -Range: 0-300 + +Pyrolusite + MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- + log_k -17.6439 + -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite +# Enthalpy of formation: -520.031 kJ/mol + -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001 +# -Range: 0-300 + +Pyromorphite + Pb5(PO4)3Cl +3.0000 H+ = + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++ + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite-OH + Pb5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++ + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH +# Enthalpy of formation: 0 kcal/mol + +Pyrophyllite + Al2Si4O10(OH)2 +6.0000 H+ = + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite +# Enthalpy of formation: -1345.31 kcal/mol + -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006 +# -Range: 0-300 + +Pyrrhotite + FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite +# Enthalpy of formation: -24 kcal/mol + -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001 +# -Range: 0-300 + +Quartz + SiO2 = + 1.0000 SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz +# Enthalpy of formation: -217.65 kcal/mol + -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005 +# -Range: 0-300 + +Ra + Ra +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ra++ + log_k 141.3711 + -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra +# Enthalpy of formation: 0 kJ/mol + -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002 +# -Range: 0-200 + +Ra(NO3)2 + Ra(NO3)2 = + 1.0000 Ra++ + 2.0000 NO3- + log_k -2.2419 + -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 +# Enthalpy of formation: -991.706 kJ/mol + -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001 +# -Range: 0-200 + +RaCl2:2H2O + RaCl2:2H2O = + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O + log_k -0.7647 + -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O +# Enthalpy of formation: -1466.07 kJ/mol + -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001 +# -Range: 0-200 + +RaSO4 + RaSO4 = + 1.0000 Ra++ + 1.0000 SO4-- + log_k -10.4499 + -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 +# Enthalpy of formation: -1477.51 kJ/mol + -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001 +# -Range: 0-200 + +Rankinite + Ca3Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite +# Enthalpy of formation: -941.7 kcal/mol + -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005 +# -Range: 0-300 + +Rb + Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ + log_k 71.1987 + -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb +# Enthalpy of formation: 0 kJ/mol + -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002 +# -Range: 0-300 + +Rb2UO4 + Rb2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+ + log_k 34.0089 + -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 +# Enthalpy of formation: -1922.7 kJ/mol + -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002 +# -Range: 0-200 + +Re + Re +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 ReO4- + log_k 105.9749 + -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re +# Enthalpy of formation: 0 kJ/mol + -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Realgar + AsS +2.0000 H2O = + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+ + log_k -60.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar +# Enthalpy of formation: -71.406 kJ/mol + +Rhodochrosite + MnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mn++ + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol + -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 +# -Range: 0-300 + +Rhodonite + MnSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite +# Enthalpy of formation: -1319.42 kJ/mol + -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005 +# -Range: 0-300 + +Ripidolite-14A + Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A +# Enthalpy of formation: -1947.87 kcal/mol + -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002 +# -Range: 0-300 + +Ripidolite-7A + Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O + log_k 64.3371 + -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A +# Enthalpy of formation: -1944.56 kcal/mol + -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002 +# -Range: 0-300 + +Romarchite + SnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sn++ + log_k 1.3625 + -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite +# Enthalpy of formation: -68.34 kcal/mol + -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001 +# -Range: 0-300 + +Ru + Ru +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ru++ + log_k 16.6701 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru +# Enthalpy of formation: 0 kJ/mol + +Ru(OH)3:H2O(am) + Ru(OH)3:H2O +3.0000 H+ = + 1.0000 Ru+++ + 4.0000 H2O + log_k 1.6338 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) +# Enthalpy of formation: 0 kcal/mol + +RuBr3 + RuBr3 = + 1.0000 Ru+++ + 3.0000 Br- + log_k 3.1479 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 +# Enthalpy of formation: -147.76 kJ/mol + +RuCl3 + RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- + log_k 10.8215 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 +# Enthalpy of formation: -221.291 kJ/mol + +RuI3 + RuI3 = + 1.0000 Ru+++ + 3.0000 I- + log_k -12.4614 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 +# Enthalpy of formation: -58.425 kJ/mol + +RuO2 + RuO2 +2.0000 H+ = + 1.0000 Ru(OH)2++ + log_k -5.4835 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 +# Enthalpy of formation: -307.233 kJ/mol + +RuO2:2H2O(am) + RuO2:2H2O +2.0000 H+ = + 1.0000 Ru(OH)2++ + 2.0000 H2O + log_k 0.9045 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol + +RuO4 + RuO4 = + 1.0000 RuO4 + log_k -0.9636 + -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -244.447 kJ/mol + +RuSe2 + RuSe2 +2.0000 H2O = + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se-- + log_k -113.7236 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 +# Enthalpy of formation: -146.274 kJ/mol + +Rutherfordine + UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ + log_k -4.1064 + -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine +# Enthalpy of formation: -1689.53 kJ/mol + -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001 +# -Range: 0-300 + +Rutile + TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 + log_k -9.6452 + -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile +# Enthalpy of formation: -226.107 kcal/mol + +S + S +1.0000 H2O = + 0.5000 O2 + 1.0000 H+ + 1.0000 HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S +# Enthalpy of formation: 0 kJ/mol + -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002 +# -Range: 0-300 + +Safflorite + CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2 = + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3- + log_k -3.6419 + -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite +# Enthalpy of formation: -23.087 kcal/mol + +Saleeite + Mg(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -19.4575 + -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite +# Enthalpy of formation: -1189.61 kcal/mol + -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001 +# -Range: 0-200 + +Sanbornite + BaSi2O5 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2 + log_k 9.4753 + -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite +# Enthalpy of formation: -2547.8 kJ/mol + -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006 +# -Range: 0-300 + +Sanidine_high + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high +# Enthalpy of formation: -946.538 kcal/mol + -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006 +# -Range: 0-300 + +Saponite-Ca + Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca +# Enthalpy of formation: -1436.51 kcal/mol + -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006 +# -Range: 0-300 + +Saponite-Cs + Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 25.8528 + -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs +# Enthalpy of formation: -1438.44 kcal/mol + -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006 +# -Range: 0-300 + +Saponite-H + H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+ = + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 25.3321 + -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H +# Enthalpy of formation: -1416.94 kcal/mol + -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006 +# -Range: 0-300 + +Saponite-K + K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K +# Enthalpy of formation: -1437.74 kcal/mol + -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006 +# -Range: 0-300 + +Saponite-Mg + Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg +# Enthalpy of formation: -1432.79 kcal/mol + -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006 +# -Range: 0-300 + +Saponite-Na + Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na +# Enthalpy of formation: -1435.61 kcal/mol + -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006 +# -Range: 0-300 + +Sb + Sb +1.5000 H2O +0.7500 O2 = + 1.0000 Sb(OH)3 + log_k 52.7918 + -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb +# Enthalpy of formation: 0 kJ/mol + +Sb(OH)3 + Sb(OH)3 = + 1.0000 Sb(OH)3 + log_k -7.0953 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Sb2O3 + Sb2O3 +3.0000 H2O = + 2.0000 Sb(OH)3 + log_k -8.9600 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 +# Enthalpy of formation: 0 kcal/mol + -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Sb2O4 + Sb2O4 +3.0000 H2O = + 0.5000 O2 + 2.0000 Sb(OH)3 + log_k -39.6139 + -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 +# Enthalpy of formation: -907.251 kJ/mol + +Sb2O5 + Sb2O5 +3.0000 H2O = + 1.0000 O2 + 2.0000 Sb(OH)3 + log_k -46.9320 + -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 +# Enthalpy of formation: -971.96 kJ/mol + +Sb4O6(cubic) + Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 + log_k -19.6896 + -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) +# Enthalpy of formation: -1440.02 kJ/mol + +Sb4O6(orthorhombic) + Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 + log_k -17.0442 + -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) +# Enthalpy of formation: -1417.44 kJ/mol + +SbBr3 + SbBr3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+ + log_k 1.0554 + -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 +# Enthalpy of formation: -259.197 kJ/mol + +SbCl3 + SbCl3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+ + log_k 0.5878 + -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 +# Enthalpy of formation: -382.12 kJ/mol + +Sc + Sc +3.0000 H+ +0.7500 O2 = + 1.0000 Sc+++ + 1.5000 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc +# Enthalpy of formation: 0 kJ/mol + -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002 +# -Range: 0-300 + +Scacchite + MnCl2 = + 1.0000 Mn++ + 2.0000 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite +# Enthalpy of formation: -481.302 kJ/mol + -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002 +# -Range: 0-300 + +Schoepite + UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite +# Enthalpy of formation: -1826.1 kJ/mol + -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001 +# -Range: 0-300 + +Schoepite-dehy(.393) + UO3:.393H2O +2.0000 H+ = + 1.0000 UO2++ + 1.3930 H2O + log_k 6.7243 + -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) +# Enthalpy of formation: -1347.9 kJ/mol + -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001 +# -Range: 0-200 + +Schoepite-dehy(.648) + UO3:.648H2O +2.0000 H+ = + 1.0000 UO2++ + 1.6480 H2O + log_k 6.2063 + -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) +# Enthalpy of formation: -1424.6 kJ/mol + -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001 +# -Range: 0-200 + +Schoepite-dehy(.85) + UO3:.85H2O +2.0000 H+ = + 1.0000 UO2++ + 1.8500 H2O + log_k 5.0970 + -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) +# Enthalpy of formation: -1491.4 kJ/mol + -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001 +# -Range: 0-200 + +Schoepite-dehy(.9) + UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) +# Enthalpy of formation: -1506.3 kJ/mol + -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001 +# -Range: 0-300 + +Schoepite-dehy(1.0) + UO3:H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + log_k 5.1031 + -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) +# Enthalpy of formation: -1533.2 kJ/mol + -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001 +# -Range: 0-200 + +Scolecite + CaAl2Si3O10:3H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 15.8767 + -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite +# Enthalpy of formation: -6048.92 kJ/mol + -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005 +# -Range: 0-300 + +Se + Se +1.0000 H2O +1.0000 O2 = + 1.0000 SeO3-- + 2.0000 H+ + log_k 26.1436 + -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se +# Enthalpy of formation: 0 kJ/mol + -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002 +# -Range: 0-300 + +Se2O5 + Se2O5 +2.0000 H2O = + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+ + log_k 9.5047 + -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 +# Enthalpy of formation: -98.8 kcal/mol + -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000 +# -Range: 0-200 + +SeCl4 + SeCl4 +3.0000 H2O = + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+ + log_k 14.4361 + -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 +# Enthalpy of formation: -45.1 kcal/mol + -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002 +# -Range: 0-300 + +SeO3 + SeO3 +1.0000 H2O = + 1.0000 SeO4-- + 2.0000 H+ + log_k 19.2015 + -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 +# Enthalpy of formation: -40.7 kcal/mol + -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002 +# -Range: 0-300 + +Sellaite + MgF2 = + 1.0000 Mg++ + 2.0000 F- + log_k -9.3843 + -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite +# Enthalpy of formation: -1124.2 kJ/mol + -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002 +# -Range: 0-300 + +Sepiolite + Mg4Si6O15(OH)2:6H2O +8.0000 H+ = + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite +# Enthalpy of formation: -2418 kcal/mol + -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006 +# -Range: 0-300 + +Shcherbinaite + V2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 VO2+ + log_k -1.4520 + -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite +# Enthalpy of formation: -1550.6 kJ/mol + -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002 +# -Range: 0-300 + +Si + Si +1.0000 O2 = + 1.0000 SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si +# Enthalpy of formation: 0 kJ/mol + -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006 +# -Range: 0-300 + +SiO2(am) + SiO2 = + 1.0000 SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) +# Enthalpy of formation: -214.568 kcal/mol + -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005 +# -Range: 0-300 + +Siderite + FeCO3 +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HCO3- + log_k -0.1920 + -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite +# Enthalpy of formation: -179.173 kcal/mol + -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001 +# -Range: 0-300 + +Sillimanite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite +# Enthalpy of formation: -615.099 kcal/mol + -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002 +# -Range: 0-300 + +Sklodowskite + Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O + log_k 13.7915 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite +# Enthalpy of formation: 0 kcal/mol + +Sm + Sm +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sm++ + log_k 133.1614 + -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm +# Enthalpy of formation: 0 kJ/mol + -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002 +# -Range: 0-300 + +Sm(OH)3 + Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O + log_k 16.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Sm(OH)3(am) + Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O + log_k 18.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Sm2(CO3)3 + Sm2(CO3)3 +3.0000 H+ = + 2.0000 Sm+++ + 3.0000 HCO3- + log_k -3.5136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Sm2(SO4)3 + Sm2(SO4)3 = + 2.0000 Sm+++ + 3.0000 SO4-- + log_k -9.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 +# Enthalpy of formation: 0 kcal/mol + +Sm2O3 + Sm2O3 +6.0000 H+ = + 2.0000 Sm+++ + 3.0000 H2O + log_k 42.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 +# Enthalpy of formation: 0 kcal/mol + +SmF3:.5H2O + SmF3:.5H2O = + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F- + log_k -17.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +SmPO4:10H2O + SmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Smectite-high-Fe-Mg +# Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg +# Enthalpy of formation: -1351.39 kcal/mol + -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006 +# -Range: 0-300 + +Smectite-low-Fe-Mg +# Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg +# Enthalpy of formation: -1352.12 kcal/mol + -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006 +# -Range: 0-300 + +Smithsonite + ZnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Zn++ + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol + -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 +# -Range: 0-300 + +Sn + Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ + log_k 47.8615 + -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn +# Enthalpy of formation: 0 kcal/mol + -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005 +# -Range: 0-300 + +Sn(OH)2 + Sn(OH)2 +2.0000 H+ = + 1.0000 Sn++ + 2.0000 H2O + log_k 1.8400 + -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -560.774 kJ/mol + -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001 +# -Range: 0-200 + +Sn(SO4)2 + Sn(SO4)2 = + 1.0000 Sn++++ + 2.0000 SO4-- + log_k 16.0365 + -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -389.4 kcal/mol + -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001 +# -Range: 0-200 + +Sn3S4 + Sn3S4 +4.0000 H+ = + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS- + log_k -61.9790 + -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 +# Enthalpy of formation: -88.5 kcal/mol + -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002 +# -Range: 0-200 + +SnBr2 + SnBr2 = + 1.0000 Sn++ + 2.0000 Br- + log_k -1.4369 + -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 +# Enthalpy of formation: -62.15 kcal/mol + -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001 +# -Range: 0-200 + +SnBr4 + SnBr4 = + 1.0000 Sn++++ + 4.0000 Br- + log_k 11.1272 + -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 +# Enthalpy of formation: -377.391 kJ/mol + -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000 +# -Range: 0-200 + +SnCl2 + SnCl2 = + 1.0000 Sn++ + 2.0000 Cl- + log_k 0.3225 + -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 +# Enthalpy of formation: -79.1 kcal/mol + -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001 +# -Range: 0-200 + +SnSO4 + SnSO4 = + 1.0000 SO4-- + 1.0000 Sn++ + log_k -23.9293 + -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 +# Enthalpy of formation: -242.5 kcal/mol + -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002 +# -Range: 0-200 + +SnSe + SnSe = + 1.0000 Se-- + 1.0000 Sn++ + log_k -32.9506 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe +# Enthalpy of formation: -21.2 kcal/mol + -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002 +# -Range: 0-200 + +SnSe2 + SnSe2 = + 1.0000 Sn++++ + 2.0000 Se-- + log_k -66.6570 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 +# Enthalpy of formation: -29.8 kcal/mol + -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002 +# -Range: 0-200 + +Soddyite + (UO2)2SiO4:2H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O + log_k 0.3920 + -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite +# Enthalpy of formation: 0 kcal/mol + +Sphaerocobaltite + CoCO3 +1.0000 H+ = + 1.0000 Co++ + 1.0000 HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite +# Enthalpy of formation: -171.459 kcal/mol + -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001 +# -Range: 0-300 + +Sphalerite + ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ + log_k -11.4400 + -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite +# Enthalpy of formation: -49 kcal/mol + -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001 +# -Range: 0-300 + +Spinel + Al2MgO4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel +# Enthalpy of formation: -546.847 kcal/mol + -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002 +# -Range: 0-300 + +Spinel-Co + Co3O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co +# Enthalpy of formation: -891 kJ/mol + -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002 +# -Range: 0-300 + +Spodumene + LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene +# Enthalpy of formation: -3054.75 kJ/mol + -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005 +# -Range: 0-300 + +Sr + Sr +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sr++ + log_k 141.7816 + -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr +# Enthalpy of formation: 0 kJ/mol + -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005 +# -Range: 0-300 + +Sr(NO3)2 + Sr(NO3)2 = + 1.0000 Sr++ + 2.0000 NO3- + log_k 1.1493 + -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 +# Enthalpy of formation: -978.311 kJ/mol + -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001 +# -Range: 0-200 + +Sr(NO3)2:4H2O + Sr(NO3)2:4H2O = + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O + log_k 0.6976 + -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O +# Enthalpy of formation: -2155.79 kJ/mol + -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001 +# -Range: 0-200 + +Sr(OH)2 + Sr(OH)2 +2.0000 H+ = + 1.0000 Sr++ + 2.0000 H2O + log_k 27.5229 + -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 +# Enthalpy of formation: -968.892 kJ/mol + -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002 +# -Range: 0-200 + +Sr2SiO4 + Sr2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++ + log_k 42.8076 + -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 +# Enthalpy of formation: -2306.61 kJ/mol + -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005 +# -Range: 0-300 + +Sr3(AsO4)2 + Sr3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Sr++ + log_k 20.6256 + -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 +# Enthalpy of formation: -3319.49 kJ/mol + -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002 +# -Range: 0-200 + +SrBr2 + SrBr2 = + 1.0000 Sr++ + 2.0000 Br- + log_k 13.1128 + -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 +# Enthalpy of formation: -718.808 kJ/mol + -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002 +# -Range: 0-300 + +SrBr2:6H2O + SrBr2:6H2O = + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O + log_k 3.6678 + -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O +# Enthalpy of formation: -2532.31 kJ/mol + -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001 +# -Range: 0-300 + +SrBr2:H2O + SrBr2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br- + log_k 9.6057 + -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O +# Enthalpy of formation: -1032.17 kJ/mol + -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002 +# -Range: 0-300 + +SrCl2 + SrCl2 = + 1.0000 Sr++ + 2.0000 Cl- + log_k 7.9389 + -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 +# Enthalpy of formation: -829.976 kJ/mol + -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002 +# -Range: 0-300 + +SrCl2:2H2O + SrCl2:2H2O = + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O + log_k 3.3248 + -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O +# Enthalpy of formation: -1439.01 kJ/mol + -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001 +# -Range: 0-300 + +SrCl2:6H2O + SrCl2:6H2O = + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O + log_k 1.5038 + -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O +# Enthalpy of formation: -2624.79 kJ/mol + -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001 +# -Range: 0-200 + +SrCl2:H2O + SrCl2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl- + log_k 4.7822 + -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O +# Enthalpy of formation: -1137.68 kJ/mol + -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002 +# -Range: 0-300 + +SrCrO4 + SrCrO4 = + 1.0000 CrO4-- + 1.0000 Sr++ + log_k -3.8849 + -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 +# Enthalpy of formation: -341.855 kcal/mol + -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001 +# -Range: 0-200 + +SrF2 + SrF2 = + 1.0000 Sr++ + 2.0000 F- + log_k -8.5400 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 +# Enthalpy of formation: 0 kcal/mol + +SrHPO4 + SrHPO4 = + 1.0000 HPO4-- + 1.0000 Sr++ + log_k -6.2416 + -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 +# Enthalpy of formation: -1823.19 kJ/mol + -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001 +# -Range: 0-200 + +SrI2 + SrI2 = + 1.0000 Sr++ + 2.0000 I- + log_k 19.2678 + -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 +# Enthalpy of formation: -561.494 kJ/mol + -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002 +# -Range: 0-300 + +SrO + SrO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + log_k 41.8916 + -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO +# Enthalpy of formation: -592.871 kJ/mol + -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002 +# -Range: 0-300 + +SrS + SrS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sr++ + log_k 14.7284 + -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS +# Enthalpy of formation: -473.63 kJ/mol + -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002 +# -Range: 0-300 + +SrSeO4 + SrSeO4 = + 1.0000 SeO4-- + 1.0000 Sr++ + log_k -4.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 +# Enthalpy of formation: 0 kcal/mol + +SrSiO3 + SrSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++ + log_k 14.8438 + -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 +# Enthalpy of formation: -1634.83 kJ/mol + -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005 +# -Range: 0-300 + +SrUO4(alpha) + SrUO4 +4.0000 H+ = + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O + log_k 19.1650 + -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) +# Enthalpy of formation: -1989.6 kJ/mol + -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002 +# -Range: 0-300 + +SrZrO3 + SrZrO3 +4.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++ + log_k -131.4664 + -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 +# Enthalpy of formation: -629.677 kcal/mol + -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002 +# -Range: 0-200 + +Starkeyite + MgSO4:4H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O + log_k -0.9999 + -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite +# Enthalpy of formation: 0 kcal/mol + +Stibnite + Sb2S3 +6.0000 H2O = + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS- + log_k -53.1100 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite +# Enthalpy of formation: 0 kcal/mol + -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002 +# -Range: 0-300 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+ = + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite +# Enthalpy of formation: -11005.7 kJ/mol + -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006 +# -Range: 0-300 + +Stilleite + ZnSe = + 1.0000 Se-- + 1.0000 Zn++ + log_k -23.9693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite +# Enthalpy of formation: -37.97 kcal/mol + -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001 +# -Range: 0-300 + +Strengite + FePO4:2H2O +1.0000 H+ = + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite +# Enthalpy of formation: -1876.23 kJ/mol + -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002 +# -Range: 0-300 + +Strontianite + SrCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Sr++ + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol + -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 +# -Range: 0-300 + +Sulfur from J.Thom + S + H2O = 0.5H+ + 0.25SO4-- + 0.75H2S + log_k -5.20733 + -analytic -7.22926e1 -1.87320e-2 7.37125e2 2.83697e1 -1.00039e2 + +Sylvite + KCl = + 1.0000 Cl- + 1.0000 K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite +# Enthalpy of formation: -104.37 kcal/mol + -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001 +# -Range: 0-300 + +Syngenite + K2Ca(SO4)2:H2O = + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4-- + log_k -7.6001 + -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite +# Enthalpy of formation: 0 kcal/mol + +Tachyhydrite + Mg2CaCl6:12H2O = + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O + log_k 17.1439 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite +# Enthalpy of formation: 0 kcal/mol + +Talc + Mg3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc +# Enthalpy of formation: -1410.92 kcal/mol + -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006 +# -Range: 0-300 + +Tarapacaite + K2CrO4 = + 1.0000 CrO4-- + 2.0000 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite +# Enthalpy of formation: -335.4 kcal/mol + -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001 +# -Range: 0-200 + +Tb + Tb +3.0000 H+ +0.7500 O2 = + 1.0000 Tb+++ + 1.5000 H2O + log_k 181.4170 + -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb +# Enthalpy of formation: 0 kJ/mol + -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002 +# -Range: 0-300 + +Tb(OH)3 + Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O + log_k 15.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tb(OH)3(am) + Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O + log_k 18.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Tb2(CO3)3 + Tb2(CO3)3 +3.0000 H+ = + 2.0000 Tb+++ + 3.0000 HCO3- + log_k -3.2136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Tb2O3 + Tb2O3 +6.0000 H+ = + 2.0000 Tb+++ + 3.0000 H2O + log_k 47.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 +# Enthalpy of formation: 0 kcal/mol + +TbF3:.5H2O + TbF3:.5H2O = + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F- + log_k -16.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +TbPO4:10H2O + TbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Tc + Tc +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 TcO4- + log_k 93.5811 + -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc +# Enthalpy of formation: 0 kJ/mol + -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005 +# -Range: 0-300 + +Tc(OH)2 + Tc(OH)2 +3.0000 H+ +0.2500 O2 = + 1.0000 Tc+++ + 2.5000 H2O + log_k 5.2714 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Tc(OH)3 + Tc(OH)3 +3.0000 H+ = + 1.0000 Tc+++ + 3.0000 H2O + log_k -9.2425 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tc2O7 + Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- + log_k 13.1077 + -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 +# Enthalpy of formation: -1120.16 kJ/mol + -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001 +# -Range: 0-200 + +Tc2S7 + Tc2S7 +8.0000 H2O = + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+ + log_k -230.2410 + -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 +# Enthalpy of formation: -615 kJ/mol + -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003 +# -Range: 0-200 + +Tc3O4 + Tc3O4 +9.0000 H+ +0.2500 O2 = + 3.0000 Tc+++ + 4.5000 H2O + log_k -19.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 +# Enthalpy of formation: 0 kcal/mol + +Tc4O7 + Tc4O7 +10.0000 H+ = + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O + log_k -26.0149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 +# Enthalpy of formation: 0 kcal/mol + +TcO2:2H2O(am) + TcO2:2H2O +2.0000 H+ = + 1.0000 TcO++ + 3.0000 H2O + log_k -4.2319 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol + +TcO3 + TcO3 +1.0000 H2O = + 1.0000 TcO4-- + 2.0000 H+ + log_k -23.1483 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 +# Enthalpy of formation: -540 kJ/mol + +TcOH + TcOH +3.0000 H+ +0.5000 O2 = + 1.0000 Tc+++ + 2.0000 H2O + log_k 24.9009 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH +# Enthalpy of formation: 0 kcal/mol + +TcS2 + TcS2 +1.0000 H2O = + 1.0000 TcO++ + 2.0000 HS- + log_k -65.9742 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 +# Enthalpy of formation: -224 kJ/mol + +TcS3 + TcS3 +4.0000 H2O = + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+ + log_k -119.5008 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 +# Enthalpy of formation: -276 kJ/mol + +Tenorite + CuO +2.0000 H+ = + 1.0000 Cu++ + 1.0000 H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite +# Enthalpy of formation: -37.2 kcal/mol + -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001 +# -Range: 0-300 + +Tephroite + Mn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++ + log_k 23.0781 + -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite +# Enthalpy of formation: -1730.47 kJ/mol + -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002 +# -Range: 0-300 + +Th + Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th +# Enthalpy of formation: 0 kJ/mol + -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003 +# -Range: 0-300 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O +# Enthalpy of formation: -3007.35 kJ/mol + -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001 +# -Range: 0-200 + +Th(OH)4 + Th(OH)4 +4.0000 H+ = + 1.0000 Th++++ + 4.0000 H2O + log_k 9.6543 + -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -423.527 kcal/mol + -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002 +# -Range: 0-200 + +Th(SO4)2 + Th(SO4)2 = + 1.0000 Th++++ + 2.0000 SO4-- + log_k -20.3006 + -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -2542.12 kJ/mol + -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005 +# -Range: 0-200 + +Th2S3 + Th2S3 +5.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 +# Enthalpy of formation: -1082.89 kJ/mol + -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002 +# -Range: 0-300 + +Th2Se3 + Th2Se3 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se-- + log_k 59.1655 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 +# Enthalpy of formation: -224 kcal/mol + -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002 +# -Range: 0-200 + +Th7S12 + Th7S12 +16.0000 H+ +1.0000 O2 = + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 +# Enthalpy of formation: -4136.58 kJ/mol + -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003 +# -Range: 0-200 + +ThBr4 + ThBr4 = + 1.0000 Th++++ + 4.0000 Br- + log_k 34.0803 + -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 +# Enthalpy of formation: -964.803 kJ/mol + -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002 +# -Range: 0-200 + +ThCl4 + ThCl4 = + 1.0000 Th++++ + 4.0000 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 +# Enthalpy of formation: -283.519 kcal/mol + -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002 +# -Range: 0-200 + +ThF4 + ThF4 = + 1.0000 Th++++ + 4.0000 F- + log_k -29.9946 + -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -501.371 kcal/mol + -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002 +# -Range: 0-300 + +ThF4:2.5H2O + ThF4:2.5H2O = + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F- + log_k -31.8568 + -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O +# Enthalpy of formation: -2847.68 kJ/mol + -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000 +# -Range: 0-200 + +ThI4 + ThI4 = + 1.0000 Th++++ + 4.0000 I- + log_k 45.1997 + -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 +# Enthalpy of formation: -663.811 kJ/mol + -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002 +# -Range: 0-200 + +ThS + ThS +3.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++ + log_k 96.0395 + -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS +# Enthalpy of formation: -394.993 kJ/mol + -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +ThS2 + ThS2 +2.0000 H+ = + 1.0000 Th++++ + 2.0000 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 +# Enthalpy of formation: -625.867 kJ/mol + -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002 +# -Range: 0-200 + +Thenardite + Na2SO4 = + 1.0000 SO4-- + 2.0000 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite +# Enthalpy of formation: -1387.87 kJ/mol + -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001 +# -Range: 0-300 + +Thermonatrite + Na2CO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite +# Enthalpy of formation: -1428.78 kJ/mol + -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001 +# -Range: 0-300 + +Thorianite + ThO2 +4.0000 H+ = + 1.0000 Th++++ + 2.0000 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite +# Enthalpy of formation: -1226.4 kJ/mol + -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005 +# -Range: 0-300 + +Ti + Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 + log_k 149.2978 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti +# Enthalpy of formation: 0 kJ/mol + +Ti2O3 + Ti2O3 +4.0000 H2O +0.5000 O2 = + 2.0000 Ti(OH)4 + log_k 42.9866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 +# Enthalpy of formation: -1520.78 kJ/mol + +Ti3O5 + Ti3O5 +6.0000 H2O +0.5000 O2 = + 3.0000 Ti(OH)4 + log_k 34.6557 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 +# Enthalpy of formation: -2459.24 kJ/mol + +TiB2 + TiB2 +5.0000 H2O +2.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 B(OH)3 + log_k 312.4194 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 +# Enthalpy of formation: -323.883 kJ/mol + +TiBr3 + TiBr3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+ + log_k 47.7190 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 +# Enthalpy of formation: -548.378 kJ/mol + +TiBr4 + TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ + log_k 32.9379 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 +# Enthalpy of formation: -616.822 kJ/mol + +TiC + TiC +3.0000 H2O +2.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4 + log_k 181.8139 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiC +# Enthalpy of formation: -184.346 kJ/mol + +TiCl2 + TiCl2 +3.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+ + log_k 70.9386 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 +# Enthalpy of formation: -514.012 kJ/mol + +TiCl3 + TiCl3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+ + log_k 39.3099 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 +# Enthalpy of formation: -720.775 kJ/mol + +TiF4(am) + TiF4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+ + log_k -12.4409 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) +# Enthalpy of formation: -1649.44 kJ/mol + +TiI4 + TiI4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I- + log_k 34.5968 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 +# Enthalpy of formation: -375.555 kJ/mol + +TiN + TiN +3.5000 H2O +0.2500 O2 = + 1.0000 NH3 + 1.0000 Ti(OH)4 + log_k 35.2344 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiN +# Enthalpy of formation: -338.304 kJ/mol + +TiO(alpha) + TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + log_k 61.1282 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) +# Enthalpy of formation: -519.835 kJ/mol + +Tiemannite + HgSe = + 1.0000 Hg++ + 1.0000 Se-- + log_k -58.2188 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite +# Enthalpy of formation: -10.4 kcal/mol + -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002 +# -Range: 0-300 + +Titanite + CaTiSiO5 +2.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4 + log_k 719.5839 + -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite +# Enthalpy of formation: 0 kcal/mol + +Tl + Tl +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Tl+ + log_k 27.1743 + -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl +# Enthalpy of formation: 0 kJ/mol + -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005 +# -Range: 0-300 + +Tm + Tm +3.0000 H+ +0.7500 O2 = + 1.0000 Tm+++ + 1.5000 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm +# Enthalpy of formation: 0 kJ/mol + -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003 +# -Range: 0-300 + +Tm(OH)3 + Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tm(OH)3(am) + Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O + log_k 17.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Tm2(CO3)3 + Tm2(CO3)3 +3.0000 H+ = + 2.0000 Tm+++ + 3.0000 HCO3- + log_k -2.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Tm2O3 + Tm2O3 +6.0000 H+ = + 2.0000 Tm+++ + 3.0000 H2O + log_k 44.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 +# Enthalpy of formation: 0 kcal/mol + +TmF3:.5H2O + TmF3:.5H2O = + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F- + log_k -16.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +TmPO4:10H2O + TmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Tobermorite-11A + Ca5Si6H11O22.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A +# Enthalpy of formation: -2556.42 kcal/mol + -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006 +# -Range: 0-300 + +Tobermorite-14A + Ca5Si6H21O27.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O + log_k 63.8445 + -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A +# Enthalpy of formation: -2911.36 kcal/mol + -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006 +# -Range: 0-300 + +Tobermorite-9A + Ca5Si6H6O20 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O + log_k 69.0798 + -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A +# Enthalpy of formation: -2375.42 kcal/mol + -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006 +# -Range: 0-300 + +Todorokite + Mn7O12:3H2O +16.0000 H+ = + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O + log_k -45.8241 + -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite +# Enthalpy of formation: 0 kcal/mol + +Torbernite + Cu(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -20.3225 + -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite +# Enthalpy of formation: -1065.74 kcal/mol + -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001 +# -Range: 0-200 + +Tremolite + Ca2Mg5Si8O22(OH)2 +14.0000 H+ = + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite +# Enthalpy of formation: -2944.04 kcal/mol + -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006 +# -Range: 0-300 + +Trevorite + NiFe2O4 +8.0000 H+ = + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite +# Enthalpy of formation: -1081.15 kJ/mol + -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002 +# -Range: 0-200 + +Tridymite + SiO2 = + 1.0000 SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite +# Enthalpy of formation: -909.065 kJ/mol + -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002 +# -Range: 0-200 + +Troilite + FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite +# Enthalpy of formation: -101.036 kJ/mol + -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001 +# -Range: 0-300 + +Trona-K + K2NaH(CO3)2:2H2O +1.0000 H+ = + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+ + log_k 11.5891 + -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K +# Enthalpy of formation: 0 kcal/mol + +Tsumebite + Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+ = + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O + log_k 2.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite +# Enthalpy of formation: 0 kcal/mol + +Tyuyamunite + Ca(UO2)2(VO4)2 = + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4--- + log_k -53.3757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite +# Enthalpy of formation: -1164.52 kcal/mol + +U + U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 212.7800 + -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U +# Enthalpy of formation: 0 kJ/mol + -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006 +# -Range: 0-300 + +U(CO3)2 + U(CO3)2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HCO3- + log_k 7.5227 + -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 +# Enthalpy of formation: -1800.38 kJ/mol + -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002 +# -Range: 0-200 + +U(HPO4)2:4H2O + U(HPO4)2:4H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O + log_k -32.8650 + -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O +# Enthalpy of formation: -4334.82 kJ/mol + -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002 +# -Range: 0-300 + +U(OH)2SO4 + U(OH)2SO4 +2.0000 H+ = + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O + log_k -3.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 +# Enthalpy of formation: 0 kcal/mol + +U(SO3)2 + U(SO3)2 = + 1.0000 U++++ + 2.0000 SO3-- + log_k -36.7499 + -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 +# Enthalpy of formation: -1883 kJ/mol + -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002 +# -Range: 0-200 + +U(SO4)2 + U(SO4)2 = + 1.0000 U++++ + 2.0000 SO4-- + log_k -11.5178 + -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2309.6 kJ/mol + -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001 +# -Range: 0-200 + +U(SO4)2:4H2O + U(SO4)2:4H2O = + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O + log_k -11.5287 + -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O +# Enthalpy of formation: -3483.2 kJ/mol + -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001 +# -Range: 0-200 + +U(SO4)2:8H2O + U(SO4)2:8H2O = + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O + log_k -12.5558 + -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O +# Enthalpy of formation: -4662.6 kJ/mol + -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002 +# -Range: 0-200 + +U2C3 + U2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HCO3- + log_k 455.3078 + -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 +# Enthalpy of formation: -183.3 kJ/mol + -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006 +# -Range: 0-300 + +U2F9 + U2F9 +2.0000 H2O = + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F- + log_k -45.5022 + -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 +# Enthalpy of formation: -4015.92 kJ/mol + -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002 +# -Range: 0-300 + +U2O2Cl5 + U2O2Cl5 = + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 +# Enthalpy of formation: -2197.4 kJ/mol + -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002 +# -Range: 0-300 + +U2O3F6 + U2O3F6 +1.0000 H2O = + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F- + log_k -2.5066 + -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 +# Enthalpy of formation: -3579.2 kJ/mol + -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001 +# -Range: 0-200 + +U2S3 + U2S3 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HS- + log_k 6.5279 + -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 +# Enthalpy of formation: -879 kJ/mol + -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002 +# -Range: 0-300 + +U2Se3 + U2Se3 +4.5000 O2 = + 2.0000 U+++ + 3.0000 SeO3-- + log_k 248.0372 + -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 +# Enthalpy of formation: -711 kJ/mol + -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003 +# -Range: 0-200 + +U3As4 + U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O = + 3.0000 U+++ + 4.0000 H2AsO3- + log_k 487.6802 + -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 +# Enthalpy of formation: -720 kJ/mol + -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006 +# -Range: 0-300 + +U3O5F8 + U3O5F8 +1.0000 H2O = + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F- + log_k -2.7436 + -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 +# Enthalpy of formation: -5192.95 kJ/mol + -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002 +# -Range: 0-300 + +U3P4 + U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+ = + 3.0000 U+++ + 4.0000 HPO4-- + log_k 827.5586 + -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 +# Enthalpy of formation: -843 kJ/mol + -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006 +# -Range: 0-300 + +U3S5 + U3S5 +5.0000 H+ = + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 +# Enthalpy of formation: -1431 kJ/mol + -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002 +# -Range: 0-200 + +U3Sb4 + U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O = + 3.0000 U+++ + 4.0000 Sb(OH)3 + log_k 575.0349 + -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 +# Enthalpy of formation: -451.9 kJ/mol + +U3Se4 + U3Se4 +6.2500 O2 +1.0000 H+ = + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3-- + log_k 375.2823 + -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 +# Enthalpy of formation: -983 kJ/mol + -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003 +# -Range: 0-200 + +U3Se5 + U3Se5 +7.2500 O2 +0.5000 H2O = + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3-- + log_k 376.5747 + -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 +# Enthalpy of formation: -1130 kJ/mol + -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003 +# -Range: 0-200 + +U4F17 + U4F17 +2.0000 H2O = + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F- + log_k -104.7657 + -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 +# Enthalpy of formation: -7849.66 kJ/mol + -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002 +# -Range: 0-300 + +U5O12Cl + U5O12Cl +4.0000 H+ = + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+ + log_k -18.7797 + -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl +# Enthalpy of formation: -5854.4 kJ/mol + -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001 +# -Range: 0-200 + +UAs + UAs +2.0000 H+ +1.5000 O2 = + 1.0000 H2AsO3- + 1.0000 U+++ + log_k 149.0053 + -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs +# Enthalpy of formation: -234.3 kJ/mol + -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002 +# -Range: 0-300 + +UAs2 + UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+ = + 1.0000 U+++ + 2.0000 H2AsO3- + log_k 189.1058 + -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 +# Enthalpy of formation: -252 kJ/mol + -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002 +# -Range: 0-300 + +UBr2Cl + UBr2Cl = + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br- + log_k 17.7796 + -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl +# Enthalpy of formation: -750.6 kJ/mol + -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001 +# -Range: 0-200 + +UBr2Cl2 + UBr2Cl2 = + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl- + log_k 26.2185 + -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 +# Enthalpy of formation: -907.9 kJ/mol + -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +UBr3 + UBr3 = + 1.0000 U+++ + 3.0000 Br- + log_k 20.2249 + -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 +# Enthalpy of formation: -698.7 kJ/mol + -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002 +# -Range: 0-300 + +UBr3Cl + UBr3Cl = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br- + log_k 29.1178 + -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl +# Enthalpy of formation: -852.3 kJ/mol + -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002 +# -Range: 0-200 + +UBr4 + UBr4 = + 1.0000 U++++ + 4.0000 Br- + log_k 31.2904 + -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 +# Enthalpy of formation: -802.1 kJ/mol + -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002 +# -Range: 0-300 + +UBr5 + UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- + log_k 41.6312 + -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 +# Enthalpy of formation: -810.4 kJ/mol + -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002 +# -Range: 0-300 + +UBrCl2 + UBrCl2 = + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl- + log_k 14.5048 + -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 +# Enthalpy of formation: -812.1 kJ/mol + -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001 +# -Range: 0-200 + +UBrCl3 + UBrCl3 = + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl- + log_k 23.5258 + -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 +# Enthalpy of formation: -967.3 kJ/mol + -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002 +# -Range: 0-200 + +UC + UC +2.0000 H+ +1.7500 O2 = + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++ + log_k 194.8241 + -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC +# Enthalpy of formation: -97.9 kJ/mol + -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002 +# -Range: 0-300 + +UC1.94(alpha) + UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O = + 1.0000 U+++ + 1.9400 HCO3- + log_k 257.1619 + -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) +# Enthalpy of formation: -85.324 kJ/mol + -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006 +# -Range: 0-300 + +UCl2F2 + UCl2F2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F- + log_k -3.5085 + -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 +# Enthalpy of formation: -1466 kJ/mol + -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002 +# -Range: 0-300 + +UCl2I2 + UCl2I2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I- + log_k 30.2962 + -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 +# Enthalpy of formation: -768.8 kJ/mol + -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002 +# -Range: 0-200 + +UCl3 + UCl3 = + 1.0000 U+++ + 3.0000 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 +# Enthalpy of formation: -863.7 kJ/mol + -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002 +# -Range: 0-300 + +UCl3F + UCl3F = + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl- + log_k 10.3200 + -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F +# Enthalpy of formation: -1243 kJ/mol + -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002 +# -Range: 0-300 + +UCl3I + UCl3I = + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl- + log_k 25.5388 + -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I +# Enthalpy of formation: -898.3 kJ/mol + -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002 +# -Range: 0-200 + +UCl4 + UCl4 = + 1.0000 U++++ + 4.0000 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 +# Enthalpy of formation: -1018.8 kJ/mol + -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002 +# -Range: 0-300 + +UCl5 + UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- + log_k 37.3147 + -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 +# Enthalpy of formation: -1039 kJ/mol + -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002 +# -Range: 0-300 + +UCl6 + UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 +# Enthalpy of formation: -1066.5 kJ/mol + -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002 +# -Range: 0-300 + +UClF3 + UClF3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F- + log_k -17.5122 + -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 +# Enthalpy of formation: -1690 kJ/mol + -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002 +# -Range: 0-300 + +UClI3 + UClI3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I- + log_k 35.2367 + -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 +# Enthalpy of formation: -643.8 kJ/mol + -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002 +# -Range: 0-200 + +UF3 + UF3 = + 1.0000 U+++ + 3.0000 F- + log_k -19.4125 + -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 +# Enthalpy of formation: -1501.4 kJ/mol + -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001 +# -Range: 0-300 + +UF4 + UF4 = + 1.0000 U++++ + 4.0000 F- + log_k -29.2004 + -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1914.2 kJ/mol + -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002 +# -Range: 0-300 + +UF4:2.5H2O + UF4:2.5H2O = + 1.0000 U++++ + 2.5000 H2O + 4.0000 F- + log_k -33.3685 + -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O +# Enthalpy of formation: -2671.47 kJ/mol + -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002 +# -Range: 0-300 + +UF5(alpha) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k -12.8376 + -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) +# Enthalpy of formation: -2075.3 kJ/mol + -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002 +# -Range: 0-300 + +UF5(beta) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k -13.1718 + -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) +# Enthalpy of formation: -2083.2 kJ/mol + -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002 +# -Range: 0-300 + +UF6 + UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- + log_k 17.4292 + -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 +# Enthalpy of formation: -2197.7 kJ/mol + -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002 +# -Range: 0-300 + +UH3(beta) + UH3 +3.0000 H+ +1.5000 O2 = + 1.0000 U+++ + 3.0000 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) +# Enthalpy of formation: -126.98 kJ/mol + -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003 +# -Range: 0-200 + +UI3 + UI3 = + 1.0000 U+++ + 3.0000 I- + log_k 29.0157 + -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 +# Enthalpy of formation: -467.4 kJ/mol + -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002 +# -Range: 0-300 + +UI4 + UI4 = + 1.0000 U++++ + 4.0000 I- + log_k 39.3102 + -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 +# Enthalpy of formation: -518.8 kJ/mol + -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002 +# -Range: 0-300 + +UN + UN +3.0000 H+ = + 1.0000 NH3 + 1.0000 U+++ + log_k 41.7130 + -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN +# Enthalpy of formation: -290 kJ/mol + -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006 +# -Range: 0-300 + +UN1.59(alpha) + UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2 = + 1.0000 UO2+ + 1.5900 NH3 + log_k 38.3930 + -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) +# Enthalpy of formation: -379.2 kJ/mol + -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002 +# -Range: 0-200 + +UN1.73(alpha) + UN1.73 +2.0950 H2O +1.0000 H+ = + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3 + log_k 27.2932 + -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) +# Enthalpy of formation: -398.5 kJ/mol + -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002 +# -Range: 0-200 + +UO2(AsO3)2 + UO2(AsO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H2AsO4- + log_k 6.9377 + -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 +# Enthalpy of formation: -2156.6 kJ/mol + -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002 +# -Range: 0-300 + +UO2(IO3)2 + UO2(IO3)2 = + 1.0000 UO2++ + 2.0000 IO3- + log_k -7.2871 + -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -1461.28 kJ/mol + -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001 +# -Range: 0-200 + +UO2(NO3)2 + UO2(NO3)2 = + 1.0000 UO2++ + 2.0000 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 +# Enthalpy of formation: -1351 kJ/mol + -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001 +# -Range: 0-200 + +UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3- + log_k 4.9446 + -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O +# Enthalpy of formation: -1978.7 kJ/mol + -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001 +# -Range: 0-300 + +UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O + log_k 3.7161 + -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O +# Enthalpy of formation: -2280.4 kJ/mol + -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001 +# -Range: 0-300 + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O +# Enthalpy of formation: -3167.5 kJ/mol + -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001 +# -Range: 0-300 + +UO2(NO3)2:H2O + UO2(NO3)2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3- + log_k 8.5103 + -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O +# Enthalpy of formation: -1664 kJ/mol + -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001 +# -Range: 0-200 + +UO2(OH)2(beta) + UO2(OH)2 +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) +# Enthalpy of formation: -1533.8 kJ/mol + -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001 +# -Range: 0-300 + +UO2(PO3)2 + UO2(PO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4-- + log_k -16.2805 + -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 +# Enthalpy of formation: -2973 kJ/mol + -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002 +# -Range: 0-300 + +UO2(am) + UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O + log_k 0.1091 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) +# Enthalpy of formation: 0 kcal/mol + +UO2.25 + UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O + log_k -4.8193 + -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 +# Enthalpy of formation: -1128.3 kJ/mol + -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002 +# -Range: 0-300 + +UO2.25(beta) + UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O + log_k -4.7593 + -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) +# Enthalpy of formation: -1127.4 kJ/mol + -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001 +# -Range: 0-300 + +UO2.3333(beta) +# UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O + (UO2.3333)2 + 8.0000 H+ = 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O + log_k -27.7177 + -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) +# Enthalpy of formation: -1142 kJ/mol + -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005 +# -Range: 0-300 + +UO2.6667 +# UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O + (UO2.6667)2 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O + log_k -43.6051 + -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 +# Enthalpy of formation: -1191.6 kJ/mol + -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006 +# -Range: 0-300 + +UO2Br2 + UO2Br2 = + 1.0000 UO2++ + 2.0000 Br- + log_k 16.5103 + -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 +# Enthalpy of formation: -1137.4 kJ/mol + -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002 +# -Range: 0-300 + +UO2Br2:3H2O + UO2Br2:3H2O = + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O + log_k 9.4113 + -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O +# Enthalpy of formation: -2058 kJ/mol + -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001 +# -Range: 0-200 + +UO2Br2:H2O + UO2Br2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br- + log_k 12.1233 + -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O +# Enthalpy of formation: -1455.9 kJ/mol + -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001 +# -Range: 0-200 + +UO2BrOH:2H2O + UO2BrOH:2H2O +1.0000 H+ = + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O + log_k 4.2026 + -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O +# Enthalpy of formation: -1958.2 kJ/mol + -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001 +# -Range: 0-200 + +UO2CO3 + UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ + log_k -4.1267 + -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.65 kJ/mol + -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001 +# -Range: 0-200 + +UO2Cl + UO2Cl = + 1.0000 Cl- + 1.0000 UO2+ + log_k -0.5154 + -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl +# Enthalpy of formation: -1171.1 kJ/mol + -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001 +# -Range: 0-300 + +UO2Cl2 + UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 12.1394 + -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1243.6 kJ/mol + -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002 +# -Range: 0-300 + +UO2Cl2:3H2O + UO2Cl2:3H2O = + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O + log_k 5.6163 + -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O +# Enthalpy of formation: -2164.8 kJ/mol + -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001 +# -Range: 0-200 + +UO2Cl2:H2O + UO2Cl2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl- + log_k 8.2880 + -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O +# Enthalpy of formation: -1559.8 kJ/mol + -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001 +# -Range: 0-200 + +UO2ClOH:2H2O + UO2ClOH:2H2O +1.0000 H+ = + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O + log_k 2.3064 + -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O +# Enthalpy of formation: -2010.4 kJ/mol + -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001 +# -Range: 0-200 + +UO2F2 + UO2F2 = + 1.0000 UO2++ + 2.0000 F- + log_k -7.2302 + -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1653.5 kJ/mol + -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001 +# -Range: 0-300 + +UO2F2:3H2O + UO2F2:3H2O = + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O + log_k -7.3692 + -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O +# Enthalpy of formation: -2534.39 kJ/mol + -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001 +# -Range: 0-200 + +UO2FOH + UO2FOH +1.0000 H+ = + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++ + log_k -1.8426 + -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH +# Enthalpy of formation: -1598.48 kJ/mol + -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001 +# -Range: 0-200 + +UO2FOH:2H2O + UO2FOH:2H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O + log_k -2.6606 + -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O +# Enthalpy of formation: -2190.01 kJ/mol + -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001 +# -Range: 0-200 + +UO2FOH:H2O + UO2FOH:H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O + log_k -2.2838 + -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O +# Enthalpy of formation: -1894.5 kJ/mol + -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001 +# -Range: 0-200 + +UO2HPO4 + UO2HPO4 = + 1.0000 HPO4-- + 1.0000 UO2++ + log_k -12.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: 0 kcal/mol + +UO2HPO4:4H2O + UO2HPO4:4H2O = + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O + log_k -13.0231 + -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O +# Enthalpy of formation: -3469.97 kJ/mol + -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001 +# -Range: 0-200 + +UO2SO3 + UO2SO3 = + 1.0000 SO3-- + 1.0000 UO2++ + log_k -15.9812 + -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 +# Enthalpy of formation: -1661 kJ/mol + -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001 +# -Range: 0-200 + +UO2SO4 + UO2SO4 = + 1.0000 SO4-- + 1.0000 UO2++ + log_k 1.9681 + -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1845.14 kJ/mol + -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002 +# -Range: 0-300 + +UO2SO4:2.5H2O + UO2SO4:2.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O + log_k -1.4912 + -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O +# Enthalpy of formation: -2607 kJ/mol + -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001 +# -Range: 0-200 + +UO2SO4:3.5H2O + UO2SO4:3.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O + log_k -1.4805 + -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O +# Enthalpy of formation: -2901.6 kJ/mol + -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001 +# -Range: 0-200 + +UO2SO4:3H2O + UO2SO4:3H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O +# Enthalpy of formation: -2751.5 kJ/mol + -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001 +# -Range: 0-200 + +UO2SO4:H2O + UO2SO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++ + log_k -6.0233 + -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O +# Enthalpy of formation: -519.9 kcal/mol + -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001 +# -Range: 0-300 + +UO3(alpha) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 8.6391 + -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) +# Enthalpy of formation: -1217.5 kJ/mol + -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001 +# -Range: 0-300 + +UO3(beta) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 8.3095 + -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) +# Enthalpy of formation: -1220.3 kJ/mol + -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001 +# -Range: 0-300 + +UO3(gamma) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 7.7073 + -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) +# Enthalpy of formation: -1223.8 kJ/mol + -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001 +# -Range: 0-300 + +UO3:.9H2O(alpha) + UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) +# Enthalpy of formation: -1506.3 kJ/mol + -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001 +# -Range: 0-200 + +UO3:2H2O + UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O +# Enthalpy of formation: -1826.1 kJ/mol + -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001 +# -Range: 0-300 + +UOBr2 + UOBr2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br- + log_k 7.9722 + -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 +# Enthalpy of formation: -973.6 kJ/mol + -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002 +# -Range: 0-300 + +UOBr3 + UOBr3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br- + log_k 23.5651 + -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 +# Enthalpy of formation: -954 kJ/mol + -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002 +# -Range: 0-300 + +UOCl + UOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++ + log_k 10.3872 + -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl +# Enthalpy of formation: -833.9 kJ/mol + -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002 +# -Range: 0-300 + +UOCl2 + UOCl2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl- + log_k 5.4559 + -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 +# Enthalpy of formation: -1069.3 kJ/mol + -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002 +# -Range: 0-300 + +UOCl3 + UOCl3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl- + log_k 12.6370 + -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 +# Enthalpy of formation: -1140 kJ/mol + -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002 +# -Range: 0-300 + +UOF2 + UOF2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 F- + log_k -18.1473 + -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 +# Enthalpy of formation: -1504.6 kJ/mol + -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001 +# -Range: 0-200 + +UOF2:H2O + UOF2:H2O +2.0000 H+ = + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O + log_k -18.7019 + -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O +# Enthalpy of formation: -1802 kJ/mol + -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001 +# -Range: 0-200 + +UOF4 + UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- + log_k 4.5737 + -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 +# Enthalpy of formation: -1924.6 kJ/mol + -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001 +# -Range: 0-200 + +UOFOH + UOFOH +3.0000 H+ = + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O + log_k -8.9274 + -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH +# Enthalpy of formation: -1426.7 kJ/mol + -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001 +# -Range: 0-200 + +UOFOH:.5H2O + UOFOH:.5H2O +1.0000 H+ +0.5000 O2 = + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O + log_k 24.5669 + -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O +# Enthalpy of formation: -1576.1 kJ/mol + -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002 +# -Range: 0-200 + +UP + UP +2.0000 O2 +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 U+++ + log_k 233.4928 + -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP +# Enthalpy of formation: -269.8 kJ/mol + -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005 +# -Range: 0-300 + +UP2 + UP2 +3.2500 O2 +1.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4-- + log_k 360.5796 + -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 +# Enthalpy of formation: -304 kJ/mol + -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005 +# -Range: 0-300 + +UP2O7 + UP2O7 +1.0000 H2O = + 1.0000 U++++ + 2.0000 HPO4-- + log_k -32.9922 + -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 +# Enthalpy of formation: -2852 kJ/mol + -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002 +# -Range: 0-300 + +UP2O7:20H2O + UP2O7:20H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O + log_k -28.6300 + -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O +# Enthalpy of formation: 0 kcal/mol + +UPO5 + UPO5 +1.0000 H2O = + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+ + log_k -19.5754 + -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 +# Enthalpy of formation: -2064 kJ/mol + -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001 +# -Range: 0-300 + +US + US +2.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++ + log_k 46.6547 + -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US +# Enthalpy of formation: -322.2 kJ/mol + -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002 +# -Range: 0-300 + +US1.9 + US1.9 +1.9000 H+ = + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS- + log_k -2.2816 + -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 +# Enthalpy of formation: -509.9 kJ/mol + -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002 +# -Range: 0-300 + +US2 + US2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HS- + log_k -2.3324 + -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 +# Enthalpy of formation: -520.4 kJ/mol + -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002 +# -Range: 0-300 + +US3 + US3 +2.0000 H2O = + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS- + log_k -16.6370 + -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 +# Enthalpy of formation: -539.6 kJ/mol + -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001 +# -Range: 0-300 + +USb + USb +3.0000 H+ +1.5000 O2 = + 1.0000 Sb(OH)3 + 1.0000 U+++ + log_k 176.0723 + -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb +# Enthalpy of formation: -138.5 kJ/mol + +USb2 + USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O = + 1.0000 U+++ + 2.0000 Sb(OH)3 + log_k 223.1358 + -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 +# Enthalpy of formation: -173.6 kJ/mol + +Uranium-selenide + 1.0USe +1.7500 O2 +1.0000 H+ = + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++ + log_k 125.6086 + -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide +# Enthalpy of formation: -275.7 kJ/mol + -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002 +# -Range: 0-300 + +USe2(alpha) + USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- + log_k 125.4445 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) +# Enthalpy of formation: -427 kJ/mol + -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002 +# -Range: 0-300 + +USe2(beta) + USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- + log_k 125.2868 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) +# Enthalpy of formation: -427 kJ/mol + -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002 +# -Range: 0-300 + +USe3 + USe3 +3.7500 O2 +1.5000 H2O = + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3-- + log_k 147.2214 + -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 +# Enthalpy of formation: -452 kJ/mol + -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002 +# -Range: 0-200 + +Umangite + Cu3Se2 = + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se-- + log_k -93.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite +# Enthalpy of formation: -25 kcal/mol + -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002 +# -Range: 0-200 + +Uraninite + UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite +# Enthalpy of formation: -1085 kJ/mol + -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001 +# -Range: 0-300 + +Uranocircite + Ba(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -19.8057 + -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite +# Enthalpy of formation: -1215.94 kcal/mol + -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001 +# -Range: 0-200 + +Uranophane + Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O + log_k 17.2850 + -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane +# Enthalpy of formation: 0 kcal/mol + +V + V +3.0000 H+ +0.7500 O2 = + 1.0000 V+++ + 1.5000 H2O + log_k 106.9435 + -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005 +# -Range: 0-300 + +V2O4 + V2O4 +4.0000 H+ = + 2.0000 H2O + 2.0000 VO++ + log_k 8.5719 + -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 +# Enthalpy of formation: -1427.31 kJ/mol + -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002 +# -Range: 0-300 + +V3O5 + V3O5 +8.0000 H+ = + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O + log_k 13.4312 + -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 +# Enthalpy of formation: -1933.17 kJ/mol + -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002 +# -Range: 0-200 + +V4O7 + V4O7 +10.0000 H+ = + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O + log_k 18.7946 + -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 +# Enthalpy of formation: -2639.56 kJ/mol + -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002 +# -Range: 0-200 + +Vaesite + NiS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite +# Enthalpy of formation: -32.067 kcal/mol + -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002 +# -Range: 0-200 + +Vivianite + Fe3(PO4)2:8H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O + log_k -4.7237 + -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite +# Enthalpy of formation: 0 kcal/mol + +W + W +1.5000 O2 +1.0000 H2O = + 1.0000 WO4-- + 2.0000 H+ + log_k 123.4334 + -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002 +# -Range: 0-300 + +Wairakite + CaAl2Si4O10(OH)4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O + log_k 18.0762 + -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite +# Enthalpy of formation: -1579.33 kcal/mol + -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006 +# -Range: 0-300 + +Weeksite + K2(UO2)2(Si2O5)3:4H2O +6.0000 H+ = + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O + log_k 15.3750 + -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite +# Enthalpy of formation: 0 kcal/mol + +Whitlockite + Ca3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ca++ + log_k -4.2249 + -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite +# Enthalpy of formation: -4096.77 kJ/mol + -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002 +# -Range: 0-300 + +Wilkmanite + Ni3Se4 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se-- + log_k -152.8793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite +# Enthalpy of formation: -60.285 kcal/mol + -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005 +# -Range: 0-300 + +Witherite + BaCO3 +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol + -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 +# -Range: 0-300 + +Wollastonite + CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite +# Enthalpy of formation: -389.59 kcal/mol + -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005 +# -Range: 0-300 + +Wurtzite + ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ + log_k -9.1406 + -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite +# Enthalpy of formation: -45.85 kcal/mol + -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001 +# -Range: 0-300 + +Wustite + Fe.947O +2.0000 H+ = + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite +# Enthalpy of formation: -266.265 kJ/mol + -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002 +# -Range: 0-300 + +Xonotlite + Ca6Si6O17(OH)2 +12.0000 H+ = + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite +# Enthalpy of formation: -2397.25 kcal/mol + -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002 +# -Range: 0-200 + +Y + Y +3.0000 H+ +0.7500 O2 = + 1.0000 Y+++ + 1.5000 H2O + log_k 184.5689 + -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y +# Enthalpy of formation: 0 kJ/mol + -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002 +# -Range: 0-300 + +Yb + Yb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Yb++ + log_k 137.1930 + -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb +# Enthalpy of formation: 0 kJ/mol + -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002 +# -Range: 0-300 + +Yb(OH)3 + Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O + log_k 14.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Yb(OH)3(am) + Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Yb2(CO3)3 + Yb2(CO3)3 +3.0000 H+ = + 2.0000 Yb+++ + 3.0000 HCO3- + log_k -2.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Yb2O3 + Yb2O3 +6.0000 H+ = + 2.0000 Yb+++ + 3.0000 H2O + log_k 47.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 +# Enthalpy of formation: 0 kcal/mol + +YbF3:.5H2O + YbF3:.5H2O = + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F- + log_k -16.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +YbPO4:10H2O + YbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O + log_k -11.7782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Zincite + ZnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Zn++ + log_k 11.2087 + -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite +# Enthalpy of formation: -350.46 kJ/mol + -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002 +# -Range: 0-300 + +Zircon + ZrSiO4 +2.0000 H+ = + 1.0000 SiO2 + 1.0000 Zr(OH)2++ + log_k -15.4193 + -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon +# Enthalpy of formation: -2033.4 kJ/mol + -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005 +# -Range: 0-300 + +Zn + Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ + log_k 68.8035 + -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn +# Enthalpy of formation: 0 kJ/mol + -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002 +# -Range: 0-300 + +Zn(BO2)2 + Zn(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Zn++ + 2.0000 B(OH)3 + log_k 8.3130 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 +# Enthalpy of formation: 0 kcal/mol + +Zn(ClO4)2:6H2O + Zn(ClO4)2:6H2O = + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O + log_k 5.6474 + -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O +# Enthalpy of formation: -2133.39 kJ/mol + -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002 +# -Range: 0-200 + +Zn(IO3)2 + Zn(IO3)2 = + 1.0000 Zn++ + 2.0000 IO3- + log_k -5.3193 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 +# Enthalpy of formation: 0 kcal/mol + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O +# Enthalpy of formation: -2306.8 kJ/mol + -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001 +# -Range: 0-200 + +Zn(OH)2(beta) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) +# Enthalpy of formation: -641.851 kJ/mol + -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002 +# -Range: 0-200 + +Zn(OH)2(epsilon) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) +# Enthalpy of formation: -643.281 kJ/mol + -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002 +# -Range: 0-200 + +Zn(OH)2(gamma) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.8832 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) +# Enthalpy of formation: 0 kcal/mol + +Zn2(OH)3Cl + Zn2(OH)3Cl +3.0000 H+ = + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O + log_k 15.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl +# Enthalpy of formation: 0 kcal/mol + +Zn2SO4(OH)2 + Zn2SO4(OH)2 +2.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++ + log_k 7.5816 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Zn2SiO4 + Zn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++ + log_k 13.8695 + -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 +# Enthalpy of formation: -1636.75 kJ/mol + -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000 +# -Range: 0-200 + +Zn2TiO4 + Zn2TiO4 +4.0000 H+ = + 1.0000 Ti(OH)4 + 2.0000 Zn++ + log_k 12.3273 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 +# Enthalpy of formation: -1647.85 kJ/mol + +Zn3(AsO4)2 + Zn3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Zn++ + log_k 9.3122 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Zn3O(SO4)2 + Zn3O(SO4)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++ + log_k 19.1188 + -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 +# Enthalpy of formation: -2306.95 kJ/mol + -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002 +# -Range: 0-200 + +Zn5(NO3)2(OH)8 + Zn5(NO3)2(OH)8 +8.0000 H+ = + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O + log_k 42.6674 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 +# Enthalpy of formation: 0 kcal/mol + +ZnBr2 + ZnBr2 = + 1.0000 Zn++ + 2.0000 Br- + log_k 7.5787 + -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 +# Enthalpy of formation: -328.63 kJ/mol + -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001 +# -Range: 0-200 + +ZnBr2:2H2O + ZnBr2:2H2O = + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O + log_k 5.2999 + -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O +# Enthalpy of formation: -937.142 kJ/mol + -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001 +# -Range: 0-200 + +ZnCO3:H2O + ZnCO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++ + log_k 0.1398 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O +# Enthalpy of formation: 0 kcal/mol + +ZnCl2 + ZnCl2 = + 1.0000 Zn++ + 2.0000 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -415.09 kJ/mol + -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001 +# -Range: 0-200 + +ZnCl2(NH3)2 + ZnCl2(NH3)2 = + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3 + log_k -6.9956 + -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 +# Enthalpy of formation: -677.427 kJ/mol + -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000 +# -Range: 0-200 + +ZnCl2(NH3)4 + ZnCl2(NH3)4 = + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3 + log_k -6.6955 + -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 +# Enthalpy of formation: -869.093 kJ/mol + -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000 +# -Range: 0-200 + +ZnCl2(NH3)6 + ZnCl2(NH3)6 = + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3 + log_k -4.7311 + -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 +# Enthalpy of formation: -1052.99 kJ/mol + -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001 +# -Range: 0-200 + +ZnCr2O4 + ZnCr2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 +# Enthalpy of formation: -370.88 kcal/mol + -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002 +# -Range: 0-200 + +ZnF2 + ZnF2 = + 1.0000 Zn++ + 2.0000 F- + log_k -0.4418 + -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 +# Enthalpy of formation: -764.206 kJ/mol + -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002 +# -Range: 0-300 + +ZnI2 + ZnI2 = + 1.0000 Zn++ + 2.0000 I- + log_k 7.3885 + -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 +# Enthalpy of formation: -207.957 kJ/mol + -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001 +# -Range: 0-200 + +ZnSO4 + ZnSO4 = + 1.0000 SO4-- + 1.0000 Zn++ + log_k 3.5452 + -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -982.855 kJ/mol + -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001 +# -Range: 0-200 + +ZnSO4:6H2O + ZnSO4:6H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O +# Enthalpy of formation: -2777.61 kJ/mol + -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001 +# -Range: 0-200 + +ZnSO4:7H2O + ZnSO4:7H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O + log_k -1.8683 + -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O +# Enthalpy of formation: -3077.9 kJ/mol + -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001 +# -Range: 0-200 + +ZnSO4:H2O + ZnSO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++ + log_k -0.5383 + -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O +# Enthalpy of formation: -1304.54 kJ/mol + -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001 +# -Range: 0-200 + +ZnSeO3:H2O + ZnSeO3:H2O = + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++ + log_k -6.7408 + -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O +# Enthalpy of formation: -930.511 kJ/mol + -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000 +# -Range: 0-200 + +Zoisite + Ca2Al3(SiO4)3OH +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite +# Enthalpy of formation: -1643.69 kcal/mol + -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002 +# -Range: 0-300 + +Zr + Zr +2.0000 H+ +1.0000 O2 = + 1.0000 Zr(OH)2++ + log_k 177.6471 + -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr +# Enthalpy of formation: 0 kJ/mol + -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005 +# -Range: 0-300 + +ZrB2 + ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2 = + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++ + log_k 103.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 +# Enthalpy of formation: -326.628 kJ/mol + +ZrC + ZrC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++ + log_k 207.0906 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC +# Enthalpy of formation: -203.008 kJ/mol + +ZrCl + ZrCl +3.0000 H+ +0.7500 O2 = + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O + log_k 130.9450 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl +# Enthalpy of formation: -303.211 kJ/mol + +ZrCl2 + ZrCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl- + log_k 96.3205 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 +# Enthalpy of formation: -531.021 kJ/mol + +ZrCl3 + ZrCl3 +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl- + log_k 62.4492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 +# Enthalpy of formation: -754.997 kJ/mol + +ZrCl4 + ZrCl4 = + 1.0000 Zr++++ + 4.0000 Cl- + log_k 27.9824 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 +# Enthalpy of formation: -980.762 kJ/mol + +ZrF4(beta) + ZrF4 = + 1.0000 Zr++++ + 4.0000 F- + log_k -27.7564 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) +# Enthalpy of formation: -1911.26 kJ/mol + +ZrH2 + ZrH2 +4.0000 H+ +1.5000 O2 = + 1.0000 Zr++++ + 3.0000 H2O + log_k 198.3224 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 +# Enthalpy of formation: -168.946 kJ/mol + +ZrN + ZrN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++ + log_k 59.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN +# Enthalpy of formation: -365 kJ/mol + +O-phthalic_acid + H2O_phthalate = + 1.0000 O_phthalate-2 + 2.0000 H+ + log_k -9.7755 + -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid +# Enthalpy of formation: -186.88 kJ/mol + -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001 +# -Range: 0-200 +Br2(l) + Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ + log_k -6.5419 + -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) +# Enthalpy of formation: 0 kJ/mol + -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001 +# -Range: 0-300 + +Hg(l) + Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ + log_k 14.1505 + -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) +# Enthalpy of formation: 0 kcal/mol + -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002 +# -Range: 0-300 + +Ag(g) + Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ + log_k 51.0924 + -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) +# Enthalpy of formation: 284.9 kJ/mol + -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Al(g) + Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O + log_k 200.6258 + -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) +# Enthalpy of formation: 330 kJ/mol + -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003 +# -Range: 0-200 + +Am(g) + Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O + log_k 211.7865 + -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) +# Enthalpy of formation: 283.8 kJ/mol + -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +AmF3(g) + AmF3 = + 1.0000 Am+++ + 3.0000 F- + log_k 49.8631 + -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) +# Enthalpy of formation: -1166.9 kJ/mol + -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002 +# -Range: 0-200 + +Ar(g) + Ar = + 1.0000 Ar + log_k -2.8587 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005 +# -Range: 0-300 + +B(g) + B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 + log_k 200.8430 + -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) +# Enthalpy of formation: 565 kJ/mol + -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002 +# -Range: 0-200 + +BF3(g) + BF3 +3.0000 H2O = + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ + log_k -2.9664 + -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) +# Enthalpy of formation: -1136 kJ/mol + -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000 +# -Range: 0-200 + +Be(g) + Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O + log_k 361.9343 + -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) +# Enthalpy of formation: 0 kcal/mol + +Br2(g) + Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ + log_k -5.9979 + -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) +# Enthalpy of formation: 30.91 kJ/mol + -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001 +# -Range: 0-200 + +C(g) + C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + log_k 181.7723 + -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) +# Enthalpy of formation: 716.68 kJ/mol + -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002 +# -Range: 0-200 + +C2H4(g) + C2H4 = + 1.0000 C2H4 + log_k -2.3236 + -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) +# Enthalpy of formation: 12.5 kcal/mol + -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005 +# -Range: 0-300 + +CH4(g) + CH4 = + 1.0000 CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) +# Enthalpy of formation: -17.88 kcal/mol + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 +# -Range: 0-300 + +CO(g) +# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- +# log_k 38.6934 +# -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 +# -Range: 0-300 + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) +# Enthalpy of formation: -26.416 kcal/mol + -analytic -8.0849e+000 9.2114e-003 0.0000e+000 0.0000e+000 2.0813e+005 +# -Range: 0-300 + +CO2(g) + CO2 +1.0000 H2O = + 1.0000 H+ + 1.0000 HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) +# Enthalpy of formation: -94.051 kcal/mol + -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001 +# -Range: 0-300 + +Ca(g) + Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O + log_k 165.0778 + -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) +# Enthalpy of formation: 177.8 kJ/mol + -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Cd(g) + Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O + log_k 70.1363 + -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) +# Enthalpy of formation: 111.8 kJ/mol + -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Cl2(g) + Cl2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ + log_k 3.0004 + -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) +# Enthalpy of formation: 0 kJ/mol + -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001 +# -Range: 0-200 + +Cs(g) + Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ + log_k 81.2805 + -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) +# Enthalpy of formation: 76.5 kJ/mol + -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002 +# -Range: 0-200 + +Cu(g) + Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O + log_k 83.6618 + -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) +# Enthalpy of formation: 337.4 kJ/mol + -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +F2(g) + F2 +1.0000 H2O = + 0.5000 O2 + 2.0000 F- + 2.0000 H+ + log_k 55.7197 + -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) +# Enthalpy of formation: 0 kJ/mol + -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002 +# -Range: 0-200 + +H2(g) +# H2 +0.5000 O2 = + 1.0000 H2O +# log_k 43.0016 +# -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 +# -Range: 0-300 + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 +# -Range: 0-300 + +H2O(g) + H2O = + 1.0000 H2O + log_k 1.5854 + -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) +# Enthalpy of formation: -57.935 kcal/mol + -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001 +# -Range: 0-300 + +H2S(g) + H2S = + 1.0000 H+ + 1.0000 HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) +# Enthalpy of formation: -4.931 kcal/mol + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 +# -Range: 0-300 + +HBr(g) + HBr = + 1.0000 Br- + 1.0000 H+ + log_k 8.8815 + -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) +# Enthalpy of formation: -36.29 kJ/mol + -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001 +# -Range: 0-200 + +HCl(g) + HCl = + 1.0000 Cl- + 1.0000 H+ + log_k 6.3055 + -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) +# Enthalpy of formation: -92.31 kJ/mol + -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001 +# -Range: 0-200 + +HF(g) + HF = + 1.0000 F- + 1.0000 H+ + log_k 1.1126 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 619.234 kJ/mol + -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001 +# -Range: 0-200 + +HI(g) + HI = + 1.0000 H+ + 1.0000 I- + log_k 9.3944 + -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) +# Enthalpy of formation: 26.5 kJ/mol + -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +He(g) + He = + 1.0000 He + log_k -3.4143 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004 +# -Range: 0-300 + +Hf(g) + Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O + log_k 290.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 0 kJ/mol + +Hg(g) + Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ + log_k 19.7290 + -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) +# Enthalpy of formation: 61.38 kJ/mol + -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002 +# -Range: 0-200 + +I2(g) + I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- + log_k -21.4231 + -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) +# Enthalpy of formation: 62.42 kJ/mol + -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002 +# -Range: 0-200 + +K(g) + K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ + log_k 81.5815 + -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) +# Enthalpy of formation: 89 kJ/mol + -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002 +# -Range: 0-200 + +Kr(g) + Kr = + 1.0000 Kr + log_k -2.6051 + -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005 +# -Range: 0-300 + +Li(g) + Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ + log_k 94.9423 + -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) +# Enthalpy of formation: 159.3 kJ/mol + -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002 +# -Range: 0-200 + +Mg(g) + Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ + log_k 142.2494 + -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) +# Enthalpy of formation: 147.1 kJ/mol + -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002 +# -Range: 0-200 + +N2(g) +# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 +# log_k -119.6473 +# -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 +# -Range: 0-300 + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.6452e+000 7.9606e-003 0.0000e+000 0.0000e+000 1.8604e+005 +# -Range: 0-300 +NH3(g) + NH3 = + 1.0000 NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) +# Enthalpy of formation: -11.021 kcal/mol + -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 +# -Range: 0-300 + +NO(g) + NO +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) +# Enthalpy of formation: 90.241 kJ/mol + -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001 +# -Range: 0-300 + +NO2(g) + NO2 +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) +# Enthalpy of formation: 33.154 kJ/mol + -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002 +# -Range: 0-300 + +Na(g) + Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ + log_k 80.8640 + -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) +# Enthalpy of formation: 107.5 kJ/mol + -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Ne(g) + Ne = + 1.0000 Ne + log_k -3.3462 + -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005 +# -Range: 0-300 + +O2(g) + O2 = + 1.0000 O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 +# -Range: 0-300 + +Pb(g) + Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ + log_k 75.6090 + -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) +# Enthalpy of formation: 195.2 kJ/mol + -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002 +# -Range: 0-200 + +Rb(g) + Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ + log_k 80.4976 + -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) +# Enthalpy of formation: 80.9 kJ/mol + -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002 +# -Range: 0-200 + +Rn(g) + Rn = + 1.0000 Rn + log_k -2.0451 + -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005 +# -Range: 0-300 + +RuCl3(g) + RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- + log_k 41.5503 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) +# Enthalpy of formation: 16.84 kJ/mol + +RuO3(g) + RuO3 +1.0000 H2O = + 1.0000 RuO4-- + 2.0000 H+ + log_k 2.3859 + -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) +# Enthalpy of formation: -70.868 kJ/mol + -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001 +# -Range: 0-200 + +S2(g) + S2 +2.0000 H2O = + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ + log_k -7.1449 + -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) +# Enthalpy of formation: 30.681 kcal/mol + -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001 +# -Range: 0-300 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0205e+001 2.8861e-003 1.4862e+003 5.2958e+000 1.2721e+005 +# -Range: 0-300 + +Si(g) + Si +1.0000 O2 = + 1.0000 SiO2 + log_k 219.9509 + -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) +# Enthalpy of formation: 450 kJ/mol + -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002 +# -Range: 0-200 + +SiF4(g) + SiF4 +2.0000 H2O = + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ + log_k -15.1931 + -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) +# Enthalpy of formation: -1615 kJ/mol + -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002 +# -Range: 0-200 + +Sn(g) + Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ + log_k 94.5019 + -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) +# Enthalpy of formation: 301.2 kJ/mol + -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002 +# -Range: 0-200 + +Tc2O7(g) + Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- + log_k 21.3593 + -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) +# Enthalpy of formation: -988.569 kJ/mol + -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001 +# -Range: 0-200 + +Th(g) + Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O + log_k 307.8413 + -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) +# Enthalpy of formation: 602 kJ/mol + -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003 +# -Range: 0-200 + +Ti(g) + Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 + log_k 224.3510 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) +# Enthalpy of formation: 473 kJ/mol + +TiBr4(g) + TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ + log_k 36.6695 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) +# Enthalpy of formation: -549.339 kJ/mol + +TiCl4(g) + TiCl4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ + log_k 28.0518 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) +# Enthalpy of formation: -763.2 kJ/mol + +TiO(g) + TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + log_k 145.5711 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) +# Enthalpy of formation: 17.144 kJ/mol + +U(g) + U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 298.3441 + -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) +# Enthalpy of formation: 533 kJ/mol + -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003 +# -Range: 0-300 + +U2Cl10(g) + U2Cl10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- + log_k 82.7621 + -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) +# Enthalpy of formation: -1967.9 kJ/mol + -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002 +# -Range: 0-300 + +U2Cl8(g) + U2Cl8 = + 2.0000 U++++ + 8.0000 Cl- + log_k 82.4059 + -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) +# Enthalpy of formation: -1749.6 kJ/mol + -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002 +# -Range: 0-300 + +U2F10(g) + U2F10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- + log_k -12.2888 + -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) +# Enthalpy of formation: -4021 kJ/mol + -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002 +# -Range: 0-300 + +UBr(g) + UBr +1.0000 O2 = + 1.0000 Br- + 1.0000 UO2+ + log_k 224.8412 + -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) +# Enthalpy of formation: 247 kJ/mol + -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006 +# -Range: 0-300 + +UBr2(g) + UBr2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Br- + log_k 192.6278 + -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) +# Enthalpy of formation: -31 kJ/mol + -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003 +# -Range: 0-300 + +UBr3(g) + UBr3 = + 1.0000 U+++ + 3.0000 Br- + log_k 67.8918 + -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) +# Enthalpy of formation: -364 kJ/mol + -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002 +# -Range: 0-300 + +UBr4(g) + UBr4 = + 1.0000 U++++ + 4.0000 Br- + log_k 54.2926 + -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) +# Enthalpy of formation: -610.1 kJ/mol + -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002 +# -Range: 0-300 + +UBr5(g) + UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- + log_k 61.4272 + -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) +# Enthalpy of formation: -637.745 kJ/mol + -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002 +# -Range: 0-300 + +UCl(g) + UCl +1.0000 O2 = + 1.0000 Cl- + 1.0000 UO2+ + log_k 221.7887 + -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) +# Enthalpy of formation: 188.2 kJ/mol + -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003 +# -Range: 0-300 + +UCl2(g) + UCl2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 183.7912 + -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) +# Enthalpy of formation: -163 kJ/mol + -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002 +# -Range: 0-300 + +UCl3(g) + UCl3 = + 1.0000 U+++ + 3.0000 Cl- + log_k 58.6335 + -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) +# Enthalpy of formation: -537.1 kJ/mol + -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002 +# -Range: 0-300 + +UCl4(g) + UCl4 = + 1.0000 U++++ + 4.0000 Cl- + log_k 46.3988 + -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) +# Enthalpy of formation: -818.1 kJ/mol + -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002 +# -Range: 0-300 + +UCl5(g) + UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- + log_k 54.5311 + -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) +# Enthalpy of formation: -882.5 kJ/mol + -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002 +# -Range: 0-300 + +UCl6(g) + UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- + log_k 63.4791 + -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) +# Enthalpy of formation: -987.5 kJ/mol + -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002 +# -Range: 0-300 + +UF(g) + UF +1.0000 O2 = + 1.0000 F- + 1.0000 UO2+ + log_k 206.2684 + -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) +# Enthalpy of formation: -52 kJ/mol + -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003 +# -Range: 0-300 + +UF2(g) + UF2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 F- + log_k 172.3563 + -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) +# Enthalpy of formation: -530 kJ/mol + -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005 +# -Range: 0-300 + +UF3(g) + UF3 = + 1.0000 U+++ + 3.0000 F- + log_k 47.2334 + -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) +# Enthalpy of formation: -1054.2 kJ/mol + -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002 +# -Range: 0-300 + +UF4(g) + UF4 = + 1.0000 U++++ + 4.0000 F- + log_k 14.5980 + -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) +# Enthalpy of formation: -1601.2 kJ/mol + -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002 +# -Range: 0-300 + +UF5(g) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k 6.3801 + -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) +# Enthalpy of formation: -1910 kJ/mol + -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002 +# -Range: 0-300 + +UF6(g) + UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- + log_k 18.2536 + -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) +# Enthalpy of formation: -2148.6 kJ/mol + -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002 +# -Range: 0-300 + +UI(g) + UI +1.0000 O2 = + 1.0000 I- + 1.0000 UO2+ + log_k 230.8161 + -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) +# Enthalpy of formation: 341 kJ/mol + -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003 +# -Range: 0-300 + +UI2(g) + UI2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 I- + log_k 194.5395 + -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) +# Enthalpy of formation: 100 kJ/mol + -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005 +# -Range: 0-300 + +UI3(g) + UI3 = + 1.0000 U+++ + 3.0000 I- + log_k 75.6033 + -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) +# Enthalpy of formation: -140 kJ/mol + -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002 +# -Range: 0-300 + +UI4(g) + UI4 = + 1.0000 U++++ + 4.0000 I- + log_k 64.3272 + -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) +# Enthalpy of formation: -308.8 kJ/mol + -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002 +# -Range: 0-300 + +UO(g) + UO +2.0000 H+ +1.0000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 211.6585 + -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) +# Enthalpy of formation: 30.5 kJ/mol + -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005 +# -Range: 0-300 + +UO2(g) + UO2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 125.6027 + -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) +# Enthalpy of formation: -477.8 kJ/mol + -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002 +# -Range: 0-300 + +UO2Cl2(g) + UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 47.9630 + -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) +# Enthalpy of formation: -971.6 kJ/mol + -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002 +# -Range: 0-300 + +UO2F2(g) + UO2F2 = + 1.0000 UO2++ + 2.0000 F- + log_k 34.6675 + -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) +# Enthalpy of formation: -1352.5 kJ/mol + -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002 +# -Range: 0-300 + +UO3(g) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 70.9480 + -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) +# Enthalpy of formation: -799.2 kJ/mol + -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002 +# -Range: 0-300 + +UOF4(g) + UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- + log_k 24.2848 + -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) +# Enthalpy of formation: -1762 kJ/mol + -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002 +# -Range: 0-300 + +Xe(g) + Xe = + 1.0000 Xe + log_k -2.3640 + -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005 +# -Range: 0-300 + +Zn(g) + Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ + log_k 85.4140 + -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) +# Enthalpy of formation: 130.4 kJ/mol + -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Zr(g) + Zr +4.0000 H+ +1.0000 O2 = + 1.0000 Zr++++ + 2.0000 H2O + log_k 277.1324 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) +# Enthalpy of formation: 608.948 kJ/mol + +ZrF4(g) + ZrF4 = + 1.0000 Zr++++ + 4.0000 F- + log_k 142.9515 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) +# Enthalpy of formation: -858.24 kJ/mol + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + -llnl_gamma 4.0 + + K+ + X- = KX + log_k 0.7 + -llnl_gamma 3.0 + delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + log_k -0.08 + -llnl_gamma 6.0 + delta_h 1.4 # Merriam & Thomas, 1956 + + NH4+ + X- = NH4X + log_k 0.6 + -llnl_gamma 2.5 + delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + -llnl_gamma 6.0 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + -llnl_gamma 8.0 + delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + -llnl_gamma 5.0 + delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + -llnl_gamma 5.0 + delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + -llnl_gamma 6.0 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + -llnl_gamma 6.0 + + Cu+2 + 2X- = CuX2 + log_k 0.6 + -llnl_gamma 6.0 + + Zn+2 + 2X- = ZnX2 + log_k 0.8 + -llnl_gamma 6.0 + + Cd+2 + 2X- = CdX2 + log_k 0.8 + -llnl_gamma 5.0 + + Pb+2 + 2X- = PbX2 + log_k 1.05 + -llnl_gamma 4.5 + + Al+3 + 3X- = AlX3 + log_k 0.41 + -llnl_gamma 9.0 + + AlOH+2 + 2X- = AlOHX2 + log_k 0.89 + -llnl_gamma 4.5 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int + +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.60 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 +# Iron + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k 0.7 # LFER using table 10.5 + + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.5 # LFER using table 10.5 + +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for HFO +# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L +# +# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O +# log_k 12.56 +# +# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O +# log_k 20.62 + +# 9/19/96 +# Added analytical expression for H2S, NH3, KSO4. +# Added species CaHSO4+. +# Added delta H for Goethite. + +RATES + +########### +#K-feldspar +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.16 # 10% K-fsp, 0.1 mm cubes +# -m 1.94 +# -parms 1.36e4 0.1 + +K-feldspar + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3134 * dif_temp + 30 pk_w = 15.3 + 1838 * dif_temp + 40 pk_OH = 14.2 + 3134 * dif_temp + 50 pk_CO2 = 14.6 + 1677 * dif_temp + #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time + 81 rem decrease rate on precipitation + 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 + 100 save moles + -end + +########### +#Albite +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.43 # 2% Albite, 0.1 mm cubes +# -parms 2.72e3 0.1 + +Albite + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3359 * dif_temp + 30 pk_w = 14.8 + 2648 * dif_temp + 40 pk_OH = 13.7 + 3359 * dif_temp + #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... + 50 pk_CO2 = 14.0 + 1677 * dif_temp + #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time + 81 rem decrease rate on precipitation + 90 if SR("Albite") > 1 then moles = moles * 0.1 + 100 save moles + -end + +######## +#Calcite +######## +# +# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, +# American Journal of Science, v. 278, p. 179-216. +# +# Example of KINETICS data block for calcite rate: +# +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 5.0 0.6 +Calcite + -start + 1 rem Modified from Plummer and others, 1978 + 2 rem parm(1) = A/V, 1/m parm(2) = exponent for m/m0 + + 10 si_cc = si("Calcite") + 20 if (m <= 0 and si_cc < 0) then goto 200 + 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) ) + 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) ) + 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) ) + 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) ) + 70 t = 1 + 80 if m0 > 0 then t = m/m0 + 90 if t = 0 then t = 1 + 100 moles = parm(1) * (t)^parm(2) + 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O")) + 120 moles = moles * (1 - 10^(2/3*si_cc)) + 130 moles = moles * time + 140 if (moles > m) then moles = m + 150 if (moles >= 0) then goto 200 + 160 temp = tot("Ca") + 170 mc = tot("C(4)") + 180 if mc < temp then temp = mc + 190 if -moles > temp then moles = -temp + 200 save moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 2.0 0.67 .5 -0.11 +Pyrite + -start + 1 rem Williamson and Rimstidt, 1994 + 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 3 rem parm(3) = exp for O2 parm(4) = exp for H+ + + 10 if (m <= 0) then goto 200 + 20 if (si("Pyrite") >= 0) then goto 200 + 20 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time + 40 if (moles > m) then moles = m + 200 save moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for Organic_C rate: +# KINETICS 1 +# Organic_C +# -tol 1e-8 +# # m in mol/kgw +# -m0 5e-3 +# -m 5e-3 +Organic_C + -start + 1 rem Additive Monod kinetics + 2 rem Electron acceptors: O2, NO3, and SO4 + + 10 if (m <= 0) then goto 200 + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time + 80 if (moles > m) then moles = m + 200 save moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +Pyrolusite + -start + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 + #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) + #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1.e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles + -end +END diff --git a/database/llnl.dat b/database/llnl.dat index 0c1904c4..64b2c231 100644 --- a/database/llnl.dat +++ b/database/llnl.dat @@ -1,8 +1,12 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\llnl.dat, 17/05/2024 14:23, 19306 lines, 776949 bytes, md5=efbcb7244fbe9063e0020cf5d1e00458 +# Created 17 May 2024 14:30:38 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "llnl.dat" + # $Id: llnl.dat 12758 2017-08-01 22:09:36Z dlpark $ #Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at #Lawrence Livermore National Laboratory, in Geochemist's Workbench #format. Converted to Phreeqc format by Greg Anderson with help from -#David Parkhurst. A few organic species have been omitted. +#David Parkhurst. A few organic species have been omitted. #Delta H of reaction calculated from Delta H of formations given in #thermo.com.V8.R6.230 (8 Mar 2000). @@ -17,34 +21,34 @@ LLNL_AQUEOUS_MODEL_PARAMETERS -temperatures - 0.0100 25.0000 60.0000 100.0000 - 150.0000 200.0000 250.0000 300.0000 + 0.01 25 60 100 + 150 200 250 300 #debye huckel a (adh) -dh_a - 0.4939 0.5114 0.5465 0.5995 - 0.6855 0.7994 0.9593 1.2180 + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.218 #debye huckel b (bdh) -dh_b - 0.3253 0.3288 0.3346 0.3421 - 0.3525 0.3639 0.3766 0.3925 + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 -bdot - 0.0374 0.0410 0.0438 0.0460 - 0.0470 0.0470 0.0340 0.0000 + 0.0374 0.041 0.0438 0.046 + 0.047 0.047 0.034 0 #cco2 (coefficients for the Drummond (1981) polynomial) -co2_coefs - -1.0312 0.0012806 - 255.9 0.4445 + -1.0312 0.0012806 + 255.9 0.4445 -0.001606 NAMED_EXPRESSIONS # -# formation of O2 from H2O -# 2H2O = O2 + 4H+ + 4e- +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- # Log_K_O2 - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 # Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 # Range: 0-300 @@ -52,792 +56,792 @@ SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw -Acetate HAcetate 0.0 Acetate 59. -Ag Ag+ 0.0 Ag 107.8682 -Ag(1) Ag+ 0 Ag -Ag(2) Ag+2 0 Ag -Al Al+3 0.0 Al 26.9815 -Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05 -Am Am+3 0.0 Am 243.0000 -Am(+2) Am+2 0.0 Am -Am(+3) Am+3 0.0 Am -Am(+4) Am+4 0.0 Am -Am(+5) AmO2+ 0.0 Am -Am(+6) AmO2+2 0.0 Am -Ar Ar 0.0 Ar 39.948 -As H2AsO4- 0.0 As 74.9216 -As(-3) AsH3 0.0 As -As(+3) H2AsO3- 0.0 As -As(+5) H2AsO4- 0.0 As -Au Au+ 0.0 Au 196.9665 -Au(+1) Au+ 0.0 Au -Au(+3) Au+3 0.0 Au +Acetate HAcetate 0 Acetate 59 +Ag Ag+ 0 Ag 107.8682 +Ag(1) Ag+ 0 Ag +Ag(2) Ag+2 0 Ag +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am +Am(+3) Am+3 0 Am +Am(+4) Am+4 0 Am +Am(+5) AmO2+ 0 Am +Am(+6) AmO2+2 0 Am +Ar Ar 0 Ar 39.948 +As H2AsO4- 0 As 74.9216 +As(-3) AsH3 0 As +As(+3) H2AsO3- 0 As +As(+5) H2AsO4- 0 As +Au Au+ 0 Au 196.9665 +Au(+1) Au+ 0 Au +Au(+3) Au+3 0 Au #B H3BO3 0.0 B 10.811 -B B(OH)3 0.0 B 10.811 -B(3) B(OH)3 0 B -B(-5) BH4- 0 B -Ba Ba+2 0.0 Ba 137.3270 -Be Be+2 0.0 Be 9.0122 -Br Br- 0.0 Br 79.904 -Br(-03) Br3- 0 Br -Br(-1) Br- 0 Br -Br(0) Br2 0 Br -Br(1) BrO- 0 Br -Br(5) BrO3- 0 Br -Br(7) BrO4- 0 Br -C(-4) CH4 0.0 CH4 -C(-3) C2H6 0.0 C2H6 -C(-2) C2H4 0.0 C2H4 -C HCO3- 1.0 HCO3 12.0110 -C(+2) CO 0 C -C(+4) HCO3- 1.0 HCO3 -Ca Ca+2 0.0 Ca 40.078 -Cyanide Cyanide- 1.0 CN 26. -Cd Cd+2 0.0 Cd 112.411 -Ce Ce+3 0.0 Ce 140.115 -Ce(+2) Ce+2 0.0 Ce -Ce(+3) Ce+3 0.0 Ce -Ce(+4) Ce+4 0.0 Ce -Cl Cl- 0.0 Cl 35.4527 -Cl(-1) Cl- 0 Cl -Cl(1) ClO- 0 Cl -Cl(3) ClO2- 0 Cl -Cl(5) ClO3- 0 Cl -Cl(7) ClO4- 0 Cl -Co Co+2 0.0 Co 58.9332 -Co(+2) Co+2 0.0 Co -Co(+3) Co+3 0.0 Co -Cr CrO4-2 0.0 CrO4-2 51.9961 -Cr(+2) Cr+2 0.0 Cr -Cr(+3) Cr+3 0.0 Cr -Cr(+5) CrO4-3 0.0 Cr -Cr(+6) CrO4-2 0.0 Cr -Cs Cs+ 0.0 Cs 132.9054 -Cu Cu+2 0.0 Cu 63.546 -Cu(+1) Cu+1 0.0 Cu -Cu(+2) Cu+2 0.0 Cu -Dy Dy+3 0.0 Dy 162.50 -Dy(+2) Dy+2 0.0 Dy -Dy(+3) Dy+3 0.0 Dy -E e- 0.0 0.0 0.0 -Er Er+3 0.0 Er 167.26 -Er(+2) Er+2 0.0 Er -Er(+3) Er+3 0.0 Er -Ethylene Ethylene 0.0 Ethylene 28.0536 -Eu Eu+3 0.0 Eu 151.965 -Eu(+2) Eu+2 0.0 Eu -Eu(+3) Eu+3 0.0 Eu -F F- 0.0 F 18.9984 -Fe Fe+2 0.0 Fe 55.847 -Fe(+2) Fe+2 0.0 Fe -Fe(+3) Fe+3 -2.0 Fe -Ga Ga+3 0.0 Ga 69.723 -Gd Gd+3 0.0 Gd 157.25 -Gd(+2) Gd+2 0.0 Gd -Gd(+3) Gd+3 0.0 Gd -H H+ -1. H 1.0079 -H(0) H2 0.0 H -H(+1) H+ -1. 0.0 -He He 0.0 He 4.0026 -He(0) He 0.0 He -Hf Hf+4 0.0 Hf 178.49 -Hg Hg+2 0.0 Hg 200.59 -Hg(+1) Hg2+2 0.0 Hg -Hg(+2) Hg+2 0.0 Hg -Ho Ho+3 0.0 Ho 164.9303 -Ho(+2) Ho+2 0.0 Ho -Ho(+3) Ho+3 0.0 Ho -I I- 0.0 I 126.9045 -I(-03) I3- 0 I -I(-1) I- 0.0 I -I(+1) IO- 0.0 I -I(+5) IO3- 0.0 I -I(+7) IO4- 0.0 I -In In+3 0.0 In 114.82 -K K+ 0.0 K 39.0983 -Kr Kr 0.0 Kr 83.80 -Kr(0) Kr 0.0 Kr -La La+3 0.0 La 138.9055 -La(2) La+2 0 La -La(3) La+3 0 La -Li Li+ 0.0 Li 6.9410 -Lu Lu+3 0.0 Lu 174.967 -Mg Mg+2 0.0 Mg 24.305 -Mn Mn+2 0.0 Mn 54.938 -Mn(+2) Mn+2 0.0 Mn -Mn(+3) Mn+3 0.0 Mn -Mn(+6) MnO4-2 0 Mn -Mn(+7) MnO4- 0 Mn -Mo MoO4-2 0.0 Mo 95.94 -N NH3 1.0 N 14.0067 -N(-3) NH3 1.0 N -N(-03) N3- 0.0 N -N(0) N2 0.0 N -N(+3) NO2- 0.0 N -N(+5) NO3- 0.0 N -Na Na+ 0.0 Na 22.9898 -Nd Nd+3 0.0 Nd 144.24 -Nd(+2) Nd+2 0.0 Nd -Nd(+3) Nd+3 0.0 Nd -Ne Ne 0.0 Ne 20.1797 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B +B(-5) BH4- 0 B +Ba Ba+2 0 Ba 137.327 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.904 +Br(-03) Br3- 0 Br +Br(-1) Br- 0 Br +Br(0) Br2 0 Br +Br(1) BrO- 0 Br +Br(5) BrO3- 0 Br +Br(7) BrO4- 0 Br +C(-4) CH4 0 CH4 +C(-3) C2H6 0 C2H6 +C(-2) C2H4 0 C2H4 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C +C(+4) HCO3- 1 HCO3 +Ca Ca+2 0 Ca 40.078 +Cyanide Cyanide- 1 CN 26 +Cd Cd+2 0 Cd 112.411 +Ce Ce+3 0 Ce 140.115 +Ce(+2) Ce+2 0 Ce +Ce(+3) Ce+3 0 Ce +Ce(+4) Ce+4 0 Ce +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(1) ClO- 0 Cl +Cl(3) ClO2- 0 Cl +Cl(5) ClO3- 0 Cl +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+5) CrO4-3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +Dy Dy+3 0 Dy 162.5 +Dy(+2) Dy+2 0 Dy +Dy(+3) Dy+3 0 Dy +E e- 1 0 0 +Er Er+3 0 Er 167.26 +Er(+2) Er+2 0 Er +Er(+3) Er+3 0 Er +Ethylene Ethylene 0 Ethylene 28.0536 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Ga Ga+3 0 Ga 69.723 +Gd Gd+3 0 Gd 157.25 +Gd(+2) Gd+2 0 Gd +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +He He 0 He 4.0026 +He(0) He 0 He +Hf Hf+4 0 Hf 178.49 +Hg Hg+2 0 Hg 200.59 +Hg(+1) Hg2+2 0 Hg +Hg(+2) Hg+2 0 Hg +Ho Ho+3 0 Ho 164.9303 +Ho(+2) Ho+2 0 Ho +Ho(+3) Ho+3 0 Ho +I I- 0 I 126.9045 +I(-03) I3- 0 I +I(-1) I- 0 I +I(+1) IO- 0 I +I(+5) IO3- 0 I +I(+7) IO4- 0 I +In In+3 0 In 114.82 +K K+ 0 K 39.0983 +Kr Kr 0 Kr 83.8 +Kr(0) Kr 0 Kr +La La+3 0 La 138.9055 +La(2) La+2 0 La +La(3) La+3 0 La +Li Li+ 0 Li 6.941 +Lu Lu+3 0 Lu 174.967 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(-03) N3- 0 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Nd Nd+3 0 Nd 144.24 +Nd(+2) Nd+2 0 Nd +Nd(+3) Nd+3 0 Nd +Ne Ne 0 Ne 20.1797 #Ne(0) Ne 0.0 Ne -Ni Ni+2 0.0 Ni 58.69 -Np Np+4 0.0 Np 237.048 -Np(+3) Np+3 0.0 Np -Np(+4) Np+4 0.0 Np -Np(+5) NpO2+ 0.0 Np -Np(+6) NpO2+2 0.0 Np -O H2O 0.0 O 15.994 -O(-2) H2O 0.0 0.0 -O(0) O2 0.0 O +Ni Ni+2 0 Ni 58.69 +Np Np+4 0 Np 237.048 +Np(+3) Np+3 0 Np +Np(+4) Np+4 0 Np +Np(+5) NpO2+ 0 Np +Np(+6) NpO2+2 0 Np +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O O_phthalate O_phthalate-2 0 1 1 -P HPO4-2 2.0 P 30.9738 -P(-3) PH4+ 0 P -P(5) HPO4-2 2.0 P -Pb Pb+2 0.0 Pb 207.20 -Pb(+2) Pb+2 0.0 Pb -Pb(+4) Pb+4 0.0 Pb -Pd Pd+2 0.0 Pd 106.42 -Pm Pm+3 0.0 Pm 147.00 -Pm(+2) Pm+2 0.0 Pm -Pm(+3) Pm+3 0.0 Pm -Pr Pr+3 0.0 Pr 140.9076 -Pr(+2) Pr+2 0.0 Pr -Pr(+3) Pr+3 0.0 Pr -Pu Pu+4 0.0 Pu 244.00 -Pu(+3) Pu+3 0.0 Pu -Pu(+4) Pu+4 0.0 Pu -Pu(+5) PuO2+ 0.0 Pu -Pu(+6) PuO2+2 0.0 Pu -Ra Ra+2 0.0 Ra 226.025 -Rb Rb+ 0.0 Rb 85.4678 -Re ReO4- 0.0 Re 186.207 -Rn Rn 0.0 Rn 222.00 -Ru RuO4-2 0.0 Ru 101.07 -Ru(+2) Ru+2 0.0 Ru -Ru(+3) Ru+3 0.0 Ru -Ru(+4) Ru(OH)2+2 0.0 Ru -Ru(+6) RuO4-2 0.0 Ru -Ru(+7) RuO4- 0.0 Ru -Ru(+8) RuO4 0.0 Ru -S SO4-2 0.0 SO4 32.066 -S(-2) HS- 1.0 S -S(+2) S2O3-2 0.0 S -S(+3) S2O4-2 0.0 S -S(+4) SO3-2 0.0 S -S(+5) S2O5-2 0.0 S -S(+6) SO4-2 0.0 SO4 -S(+7) S2O8-2 0.0 S -S(+8) HSO5- 0.0 S -Sb Sb(OH)3 0.0 Sb 121.75 -Sc Sc+3 0.0 Sc 44.9559 -Se SeO3-2 0.0 Se 78.96 -Se(-2) HSe- 0.0 Se -Se(+4) SeO3-2 0.0 Se -Se(+6) SeO4-2 0.0 Se -Si SiO2 0.0 SiO2 28.0855 -Sm Sm+3 0.0 Sm 150.36 -Sm(+2) Sm+2 0.0 Sm -Sm(+3) Sm+3 0.0 Sm -Sn Sn+2 0.0 Sn 118.71 -Sn(+2) Sn+2 0.0 Sn -Sn(+4) Sn+4 0.0 Sn -Sr Sr+2 0.0 Sr 87.62 -Tb Tb+3 0.0 Tb 158.9253 -Tb(+2) Tb+2 0.0 Tb -Tb(+3) Tb+3 0.0 Tb -Tc TcO4- 0.0 Tc 98.00 -Tc(+3) Tc+3 0.0 Tc -Tc(+4) TcO+2 0.0 Tc -Tc(+5) TcO4-3 0.0 Tc -Tc(+6) TcO4-2 0.0 Tc -Tc(+7) TcO4- 0.0 Tc -Thiocyanate Thiocyanate- 0.0 SCN 58. -Th Th+4 0.0 Th 232.0381 -Ti Ti(OH)4 0.0 Ti 47.88 -Tl Tl+ 0.0 Tl 204.3833 -Tl(+1) Tl+ 0.0 Tl -Tl(+3) Tl+3 0.0 Tl -Tm Tm+3 0.0 Tm 168.9342 -Tm(+2) Tm+2 0.0 Tm -Tm(+3) Tm+3 0.0 Tm -U UO2+2 0.0 U 238.0289 -U(+3) U+3 0.0 U -U(+4) U+4 0.0 U -U(+5) UO2+ 0.0 U -U(+6) UO2+2 0.0 U -V VO+2 0.0 V 50.9415 -V(+3) V+3 0.0 V -V(+4) VO+2 0.0 V -V(+5) VO2+ 0.0 V -W WO4-2 0.0 W 183.85 -Xe Xe 0.0 Xe 131.29 -Xe(0) Xe 0.0 Xe -Y Y+3 0.0 Y 88.9059 -Yb Yb+3 0.0 Yb 173.04 -Yb(+2) Yb+2 0.0 Yb -Yb(+3) Yb+3 0.0 Yb -Zn Zn+2 0.0 Zn 65.39 -Zr Zr(OH)2+2 0.0 Zr 91.224 +P HPO4-2 2 P 30.9738 +P(-3) PH4+ 0 P +P(5) HPO4-2 2 P +Pb Pb+2 0 Pb 207.2 +Pb(+2) Pb+2 0 Pb +Pb(+4) Pb+4 0 Pb +Pd Pd+2 0 Pd 106.42 +Pm Pm+3 0 Pm 147 +Pm(+2) Pm+2 0 Pm +Pm(+3) Pm+3 0 Pm +Pr Pr+3 0 Pr 140.9076 +Pr(+2) Pr+2 0 Pr +Pr(+3) Pr+3 0 Pr +Pu Pu+4 0 Pu 244 +Pu(+3) Pu+3 0 Pu +Pu(+4) Pu+4 0 Pu +Pu(+5) PuO2+ 0 Pu +Pu(+6) PuO2+2 0 Pu +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +Re ReO4- 0 Re 186.207 +Rn Rn 0 Rn 222 +Ru RuO4-2 0 Ru 101.07 +Ru(+2) Ru+2 0 Ru +Ru(+3) Ru+3 0 Ru +Ru(+4) Ru(OH)2+2 0 Ru +Ru(+6) RuO4-2 0 Ru +Ru(+7) RuO4- 0 Ru +Ru(+8) RuO4 0 Ru +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sb Sb(OH)3 0 Sb 121.75 +Sc Sc+3 0 Sc 44.9559 +Se SeO3-2 0 Se 78.96 +Se(-2) HSe- 0 Se +Se(+4) SeO3-2 0 Se +Se(+6) SeO4-2 0 Se +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Sn Sn+2 0 Sn 118.71 +Sn(+2) Sn+2 0 Sn +Sn(+4) Sn+4 0 Sn +Sr Sr+2 0 Sr 87.62 +Tb Tb+3 0 Tb 158.9253 +Tb(+2) Tb+2 0 Tb +Tb(+3) Tb+3 0 Tb +Tc TcO4- 0 Tc 98 +Tc(+3) Tc+3 0 Tc +Tc(+4) TcO+2 0 Tc +Tc(+5) TcO4-3 0 Tc +Tc(+6) TcO4-2 0 Tc +Tc(+7) TcO4- 0 Tc +Thiocyanate Thiocyanate- 0 SCN 58 +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +Tl Tl+ 0 Tl 204.3833 +Tl(+1) Tl+ 0 Tl +Tl(+3) Tl+3 0 Tl +Tm Tm+3 0 Tm 168.9342 +Tm(+2) Tm+2 0 Tm +Tm(+3) Tm+3 0 Tm +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +V VO+2 0 V 50.9415 +V(+3) V+3 0 V +V(+4) VO+2 0 V +V(+5) VO2+ 0 V +W WO4-2 0 W 183.85 +Xe Xe 0 Xe 131.29 +Xe(0) Xe 0 Xe +Y Y+3 0 Y 88.9059 +Yb Yb+3 0 Yb 173.04 +Yb(+2) Yb+2 0 Yb +Yb(+3) Yb+3 0 Yb +Zn Zn+2 0 Zn 65.39 +Zr Zr(OH)2+2 0 Zr 91.224 SOLUTION_SPECIES -HAcetate = HAcetate - -llnl_gamma 3.0000 +HAcetate = HAcetate + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate # Enthalpy of formation: -116.1 kcal/mol -Ag+ = Ag+ - -llnl_gamma 2.5000 +Ag+ = Ag+ + -llnl_gamma 2.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ # Enthalpy of formation: 25.275 kcal/mol -Al+3 = Al+3 - -llnl_gamma 9.0000 +Al+3 = Al+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 # Enthalpy of formation: -128.681 kcal/mol -Am+3 = Am+3 - -llnl_gamma 5.0000 +Am+3 = Am+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 # Enthalpy of formation: -616.7 kJ/mol -Ar = Ar - -llnl_gamma 3.0000 +Ar = Ar + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar # Enthalpy of formation: -2.87 kcal/mol -Au+ = Au+ - -llnl_gamma 4.0000 +Au+ = Au+ + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ # Enthalpy of formation: 47.58 kcal/mol -B(OH)3 = B(OH)3 - -llnl_gamma 3.0000 +B(OH)3 = B(OH)3 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 # Enthalpy of formation: -256.82 kcal/mol -Ba+2 = Ba+2 - -llnl_gamma 5.0000 +Ba+2 = Ba+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 # Enthalpy of formation: -128.5 kcal/mol -Be+2 = Be+2 - -llnl_gamma 8.0000 +Be+2 = Be+2 + -llnl_gamma 8 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 # Enthalpy of formation: -91.5 kcal/mol -Br- = Br- - -llnl_gamma 3.0000 +Br- = Br- + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- # Enthalpy of formation: -29.04 kcal/mol -Ca+2 = Ca+2 - -llnl_gamma 6.0000 +Ca+2 = Ca+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 # Enthalpy of formation: -129.8 kcal/mol -Cd+2 = Cd+2 - -llnl_gamma 5.0000 +Cd+2 = Cd+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 # Enthalpy of formation: -18.14 kcal/mol -Ce+3 = Ce+3 - -llnl_gamma 9.0000 +Ce+3 = Ce+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 # Enthalpy of formation: -167.4 kcal/mol -Cl- = Cl- - -llnl_gamma 3.0000 +Cl- = Cl- + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- # Enthalpy of formation: -39.933 kcal/mol -Co+2 = Co+2 - -llnl_gamma 6.0000 +Co+2 = Co+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 # Enthalpy of formation: -13.9 kcal/mol -CrO4-2 = CrO4-2 - -llnl_gamma 4.0000 +CrO4-2 = CrO4-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 # Enthalpy of formation: -210.6 kcal/mol -Cs+ = Cs+ - -llnl_gamma 2.5000 +Cs+ = Cs+ + -llnl_gamma 2.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ # Enthalpy of formation: -61.67 kcal/mol -Cu+2 = Cu+2 - -llnl_gamma 6.0000 +Cu+2 = Cu+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 # Enthalpy of formation: 15.7 kcal/mol -Dy+3 = Dy+3 - -llnl_gamma 5.0000 +Dy+3 = Dy+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 # Enthalpy of formation: -166.5 kcal/mol -e- = e- +e- = e- log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- # Enthalpy of formation: -0 kJ/mol -Er+3 = Er+3 - -llnl_gamma 5.0000 +Er+3 = Er+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 # Enthalpy of formation: -168.5 kcal/mol -Ethylene = Ethylene - -llnl_gamma 3.0000 +Ethylene = Ethylene + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene # Enthalpy of formation: 8.57 kcal/mol -Eu+3 = Eu+3 - -llnl_gamma 5.0000 +Eu+3 = Eu+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 # Enthalpy of formation: -144.7 kcal/mol -F- = F- - -llnl_gamma 3.5000 +F- = F- + -llnl_gamma 3.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- # Enthalpy of formation: -80.15 kcal/mol -Fe+2 = Fe+2 - -llnl_gamma 6.0000 +Fe+2 = Fe+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 # Enthalpy of formation: -22.05 kcal/mol -Ga+3 = Ga+3 - -llnl_gamma 5.0000 +Ga+3 = Ga+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 # Enthalpy of formation: -50.6 kcal/mol -Gd+3 = Gd+3 - -llnl_gamma 5.0000 +Gd+3 = Gd+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 # Enthalpy of formation: -164.2 kcal/mol -H+ = H+ - -llnl_gamma 9.0000 +H+ = H+ + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ # Enthalpy of formation: -0 kJ/mol -He = He - -llnl_gamma 3.0000 +He = He + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction He + -delta_H 0 kJ/mol # Calculated enthalpy of reaction He # Enthalpy of formation: -0.15 kcal/mol -H2AsO4- = H2AsO4- - -llnl_gamma 4.0000 +H2AsO4- = H2AsO4- + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- # Enthalpy of formation: -217.39 kcal/mol -HCO3- = HCO3- - -llnl_gamma 4.0000 +HCO3- = HCO3- + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- # Enthalpy of formation: -164.898 kcal/mol -HPO4-2 = HPO4-2 - -llnl_gamma 4.0000 +HPO4-2 = HPO4-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 # Enthalpy of formation: -308.815 kcal/mol -Hf+4 = Hf+4 +Hf+4 = Hf+4 log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 # Enthalpy of formation: -0 kcal/mol -Hg+2 = Hg+2 - -llnl_gamma 5.0000 +Hg+2 = Hg+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 # Enthalpy of formation: 40.67 kcal/mol -Ho+3 = Ho+3 - -llnl_gamma 5.0000 +Ho+3 = Ho+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 # Enthalpy of formation: -169 kcal/mol -I- = I- - -llnl_gamma 3.0000 +I- = I- + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- # Enthalpy of formation: -13.6 kcal/mol -In+3 = In+3 - -llnl_gamma 9.0000 +In+3 = In+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 # Enthalpy of formation: -25 kcal/mol -K+ = K+ - -llnl_gamma 3.0000 +K+ = K+ + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ # Enthalpy of formation: -60.27 kcal/mol -Kr = Kr - -llnl_gamma 3.0000 +Kr = Kr + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr # Enthalpy of formation: -3.65 kcal/mol -La+3 = La+3 - -llnl_gamma 9.0000 +La+3 = La+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 # Enthalpy of formation: -169.6 kcal/mol -Li+ = Li+ - -llnl_gamma 6.0000 +Li+ = Li+ + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ # Enthalpy of formation: -66.552 kcal/mol -Lu+3 = Lu+3 - -llnl_gamma 5.0000 +Lu+3 = Lu+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 # Enthalpy of formation: -167.9 kcal/mol -Mg+2 = Mg+2 - -llnl_gamma 8.0000 +Mg+2 = Mg+2 + -llnl_gamma 8 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 # Enthalpy of formation: -111.367 kcal/mol -Mn+2 = Mn+2 - -llnl_gamma 6.0000 +Mn+2 = Mn+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 # Enthalpy of formation: -52.724 kcal/mol -MoO4-2 = MoO4-2 - -llnl_gamma 4.5000 +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 # Enthalpy of formation: -238.5 kcal/mol -NH3 = NH3 - -llnl_gamma 3.0000 +NH3 = NH3 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 # Enthalpy of formation: -19.44 kcal/mol -Na+ = Na+ - -llnl_gamma 4.0000 +Na+ = Na+ + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ # Enthalpy of formation: -57.433 kcal/mol -Nd+3 = Nd+3 - -llnl_gamma 9.0000 +Nd+3 = Nd+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 # Enthalpy of formation: -166.5 kcal/mol -Ne = Ne - -llnl_gamma 3.0000 +Ne = Ne + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne # Enthalpy of formation: -0.87 kcal/mol -Ni+2 = Ni+2 - -llnl_gamma 6.0000 +Ni+2 = Ni+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 # Enthalpy of formation: -12.9 kcal/mol -Np+4 = Np+4 - -llnl_gamma 5.5000 +Np+4 = Np+4 + -llnl_gamma 5.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 # Enthalpy of formation: -556.001 kJ/mol -H2O = H2O - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O # Enthalpy of formation: -68.317 kcal/mol -O_phthalate-2 = O_phthalate-2 - -llnl_gamma 4.0000 +O_phthalate-2 = O_phthalate-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 + -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 # Enthalpy of formation: -0 kcal/mol -Pb+2 = Pb+2 - -llnl_gamma 4.5000 +Pb+2 = Pb+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 # Enthalpy of formation: 0.22 kcal/mol -Pd+2 = Pd+2 - -llnl_gamma 4.5000 +Pd+2 = Pd+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 # Enthalpy of formation: 42.08 kcal/mol -Pm+3 = Pm+3 +Pm+3 = Pm+3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 # Enthalpy of formation: -688 kJ/mol -Pr+3 = Pr+3 - -llnl_gamma 9.0000 +Pr+3 = Pr+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 # Enthalpy of formation: -168.8 kcal/mol -Pu+4 = Pu+4 - -llnl_gamma 5.5000 +Pu+4 = Pu+4 + -llnl_gamma 5.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 # Enthalpy of formation: -535.893 kJ/mol -Ra+2 = Ra+2 - -llnl_gamma 5.0000 +Ra+2 = Ra+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 # Enthalpy of formation: -126.1 kcal/mol -Rb+ = Rb+ - -llnl_gamma 2.5000 +Rb+ = Rb+ + -llnl_gamma 2.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ # Enthalpy of formation: -60.02 kcal/mol -ReO4- = ReO4- - -llnl_gamma 4.0000 +ReO4- = ReO4- + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- # Enthalpy of formation: -188.2 kcal/mol -Rn = Rn - -llnl_gamma 3.0000 +Rn = Rn + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn # Enthalpy of formation: -5 kcal/mol -RuO4-2 = RuO4-2 - -llnl_gamma 4.0000 +RuO4-2 = RuO4-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 # Enthalpy of formation: -457.075 kJ/mol -SO4-2 = SO4-2 - -llnl_gamma 4.0000 +SO4-2 = SO4-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 # Enthalpy of formation: -217.4 kcal/mol -Sb(OH)3 = Sb(OH)3 - -llnl_gamma 3.0000 +Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 # Enthalpy of formation: -773.789 kJ/mol -Sc+3 = Sc+3 - -llnl_gamma 9.0000 +Sc+3 = Sc+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 # Enthalpy of formation: -146.8 kcal/mol -SeO3-2 = SeO3-2 - -llnl_gamma 4.0000 +SeO3-2 = SeO3-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 # Enthalpy of formation: -121.7 kcal/mol -SiO2 = SiO2 - -llnl_gamma 3.0000 +SiO2 = SiO2 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 # Enthalpy of formation: -209.775 kcal/mol -Sm+3 = Sm+3 - -llnl_gamma 9.0000 +Sm+3 = Sm+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 # Enthalpy of formation: -165.2 kcal/mol -Sn+2 = Sn+2 - -llnl_gamma 6.0000 +Sn+2 = Sn+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 # Enthalpy of formation: -2.1 kcal/mol -Sr+2 = Sr+2 - -llnl_gamma 5.0000 +Sr+2 = Sr+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 # Enthalpy of formation: -131.67 kcal/mol -Tb+3 = Tb+3 - -llnl_gamma 5.0000 +Tb+3 = Tb+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 # Enthalpy of formation: -166.9 kcal/mol -TcO4- = TcO4- - -llnl_gamma 4.0000 +TcO4- = TcO4- + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- # Enthalpy of formation: -716.269 kJ/mol -Th+4 = Th+4 - -llnl_gamma 11.0000 +Th+4 = Th+4 + -llnl_gamma 11 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 # Enthalpy of formation: -183.8 kcal/mol -Ti(OH)4 = Ti(OH)4 - -llnl_gamma 3.0000 +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 # Enthalpy of formation: -0 kcal/mol -Tl+ = Tl+ - -llnl_gamma 2.5000 +Tl+ = Tl+ + -llnl_gamma 2.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ # Enthalpy of formation: 1.28 kcal/mol -Tm+3 = Tm+3 - -llnl_gamma 5.0000 +Tm+3 = Tm+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 # Enthalpy of formation: -168.5 kcal/mol -UO2+2 = UO2+2 - -llnl_gamma 4.5000 +UO2+2 = UO2+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 # Enthalpy of formation: -1019 kJ/mol -VO+2 = VO+2 - -llnl_gamma 4.5000 +VO+2 = VO+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 # Enthalpy of formation: -116.3 kcal/mol -WO4-2 = WO4-2 - -llnl_gamma 5.0000 +WO4-2 = WO4-2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 # Enthalpy of formation: -257.1 kcal/mol -Xe = Xe - -llnl_gamma 3.0000 +Xe = Xe + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe # Enthalpy of formation: -4.51 kcal/mol -Y+3 = Y+3 - -llnl_gamma 9.0000 +Y+3 = Y+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 # Enthalpy of formation: -170.9 kcal/mol -Yb+3 = Yb+3 - -llnl_gamma 5.0000 +Yb+3 = Yb+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 # Enthalpy of formation: -160.3 kcal/mol -Zn+2 = Zn+2 - -llnl_gamma 6.0000 +Zn+2 = Zn+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 # Enthalpy of formation: -36.66 kcal/mol -Zr(OH)2+2 = Zr(OH)2+2 - -llnl_gamma 4.5000 +Zr(OH)2+2 = Zr(OH)2+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 # Enthalpy of formation: -260.717 kcal/mol -2H2O = O2 + 4H+ + 4e- +2 H2O = O2 + 4 H+ + 4 e- -CO2_llnl_gamma - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 # Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 # Range: 0-300 - 1.0000 SO4-- + 1.0000 H+ = HS- +2.0000 O2 - -llnl_gamma 3.5 - log_k -138.3169 - -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- + SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- # Enthalpy of formation: -3.85 kcal/mol - -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005 + -analytic 2.6251e+1 3.9525e-2 -4.5443e+4 -1.1107e+1 3.1843e+5 # -Range: 0-300 - .5000 O2 + 2.0000 HS- = S2-- + H2O + .5 O2 + 2 HS- = S2-2 + H2O #2 HS- = S2-- +2 H+ + 2e- - -llnl_gamma 4.0 - log_k 33.2673 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 + -llnl_gamma 4 + log_k 33.2673 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.21730E+02 -0.12307E-02 0.10098E+05 -0.88813E+01 0.15757E+03 - -mass_balance S(-2)2 + -analytic 0.2173E+2 -0.12307E-2 0.10098E+5 -0.88813E+1 0.15757E+3 + -mass_balance S(-2)2 # -Range: 0-300 # -add_logk Log_K_O2 0.5 -2.0000 H+ + 2.0000 SO3-- = S2O3-- + O2 + H2O - -llnl_gamma 4.0 - log_k -40.2906 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4 + log_k -40.2906 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.77679E+02 0.65761E-01 -0.15438E+05 -0.34651E+02 -0.24092E+03 + -analytic 0.77679E+2 0.65761E-1 -0.15438E+5 -0.34651E+2 -0.24092E+3 # -Range: 0-300 - 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2 = Ag++ +0.5000 H2O - -llnl_gamma 4.5 - log_k -12.1244 - -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 + H+ + Ag+ + 0.25 O2 = Ag+2 + 0.5 H2O + -llnl_gamma 4.5 + log_k -12.1244 + -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 # Enthalpy of formation: 64.2 kcal/mol - -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000 + -analytic -4.7312e+1 -1.5239e-2 -4.1954e+2 1.6622e+1 -6.5328e+0 # -Range: 0-300 - 1.0000 Am+++ + 0.5000 H2O = Am++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -60.3792 - -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 + Am+3 + 0.5 H2O = Am+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -60.3792 + -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 # Enthalpy of formation: -354.633 kJ/mol - -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002 + -analytic 1.4922e+1 3.5993e-3 -2.0987e+4 -2.4146e+0 -3.2749e+2 # -Range: 0-300 - 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2 = Am++++ +0.5000 H2O - -llnl_gamma 5.5 - log_k -22.7073 - -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 + H+ + Am+3 + 0.25 O2 = Am+4 + 0.5 H2O + -llnl_gamma 5.5 + log_k -22.7073 + -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 # Enthalpy of formation: -406 kJ/mol - -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001 + -analytic -1.746e+1 -2.2336e-3 -3.5139e+3 2.9102e+0 -5.4826e+1 # -Range: 0-300 - 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2 = AmO2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.384 - -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ + H2O + Am+3 + 0.5 O2 = AmO2+ + 2 H+ + -llnl_gamma 4 + log_k -15.384 + -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ # Enthalpy of formation: -804.26 kJ/mol - -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005 + -analytic 1.411e+1 6.9728e-3 -4.2098e+3 -6.0936e+0 -2.1192e+5 # -Range: 0-300 - 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O = AmO2++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -20.862 - -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 + Am+3 + 0.75 O2 + 0.5 H2O = AmO2+2 + H+ + -llnl_gamma 4.5 + log_k -20.862 + -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 # Enthalpy of formation: -650.76 kJ/mol - -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002 + -analytic 5.7163e+1 4.0278e-3 -8.4633e+3 -2.055e+1 -1.3208e+2 # -Range: 0-300 - 1.0000 H2AsO4- + 1.0000 H+ = AsH3 +2.0000 O2 - -llnl_gamma 3.0 - log_k -155.1907 - -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 + H2AsO4- + H+ = AsH3 + 2 O2 + -llnl_gamma 3 + log_k -155.1907 + -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 # Enthalpy of formation: 10.968 kcal/mol - -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002 + -analytic 2.831e+2 9.6961e-2 -5.483e+4 -1.1449e+2 -9.3119e+2 # -Range: 0-200 - 2.0000 H+ + 1.0000 Au+ + 0.5000 O2 = Au+++ +1.0000 H2O - -llnl_gamma 5.0 - log_k -4.3506 - -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 + 2 H+ + Au+ + 0.5 O2 = Au+3 + H2O + -llnl_gamma 5 + log_k -4.3506 + -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 # Enthalpy of formation: 96.93 kcal/mol - -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001 + -analytic -6.8661e+1 -2.6838e-2 4.4549e+3 2.3178e+1 6.9534e+1 # -Range: 0-300 - 1.0000 H2O + 1.0000 B(OH)3 = BH4- +2.0000 O2 +1.0000 H+ - -llnl_gamma 4.0 - log_k -237.1028 - -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- + H2O + B(OH)3 = BH4- + 2 O2 + H+ + -llnl_gamma 4 + log_k -237.1028 + -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- # Enthalpy of formation: 48.131 kJ/mol - -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003 + -analytic -7.493e+1 -7.2794e-3 -6.9168e+4 2.9105e+1 -1.0793e+3 # -Range: 0-300 - 3.0000 Br- + 2.0000 H+ + 0.5000 O2 = Br3- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.0696 - -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- + 3 Br- + 2 H+ + 0.5 O2 = Br3- + H2O + -llnl_gamma 4 + log_k 7.0696 + -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- # Enthalpy of formation: -31.17 kcal/mol - -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000 + -analytic 1.4899e+2 6.4017e-2 -3.3831e+2 -6.4596e+1 -5.3232e+0 # -Range: 0-300 - 1.0000 Br- + 0.5000 O2 = BrO- - -llnl_gamma 4.0 - log_k -10.9167 - -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- + Br- + 0.5 O2 = BrO- + -llnl_gamma 4 + log_k -10.9167 + -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- # Enthalpy of formation: -22.5 kcal/mol - -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001 + -analytic 5.4335e+1 1.9509e-3 -4.286e+3 -2.0799e+1 -6.6896e+1 # -Range: 0-300 - 1.5000 O2 + 1.0000 Br- = BrO3- - -llnl_gamma 3.5 - log_k -17.1443 - -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- + 1.5 O2 + Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.1443 + -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- # Enthalpy of formation: -16.03 kcal/mol - -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005 + -analytic 3.7156e+1 -4.7855e-3 -4.6208e+3 -1.4136e+1 -2.1385e+5 # -Range: 0-300 - 2.0000 O2 + 1.0000 Br- = BrO4- - -llnl_gamma 4.0 - log_k -33.104 - -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- + 2 O2 + Br- = BrO4- + -llnl_gamma 4 + log_k -33.104 + -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- # Enthalpy of formation: 3.1 kcal/mol - -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002 + -analytic 8.1393e+1 -2.3409e-3 -1.229e+4 -2.9336e+1 -1.918e+2 # -Range: 0-300 -# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 -# -llnl_gamma 3.0 +# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 +# -llnl_gamma 3.0 # log_k -56.0505 # -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- # # Enthalpy of formation: 36 kcal/mol @@ -845,493 +849,493 @@ Zr(OH)2+2 = Zr(OH)2+2 # # -Range: 0-300 Cyanide- = Cyanide- - log_k 0 + log_k 0 - H+ + HCO3- + H2O = CH4 + 2.0000 O2 - -llnl_gamma 3.0 - log_k -144.1412 - -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 + H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3 + log_k -144.1412 + -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 # Enthalpy of formation: -21.01 kcal/mol - -analytic -0.41698E+02 0.36584E-01 -0.40675E+05 0.93479E+01 -0.63468E+03 + -analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3 # -Range: 0-300 - 2.0000 H+ + 2.0000 HCO3- + H2O = C2H6 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -228.6072 - -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 + 2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3 + log_k -228.6072 + -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 # Enthalpy of formation: -0 kcal/mol - -analytic -0.10777E+02 0.72105E-01 -0.67489E+05 -0.13915E+02 -0.10531E+04 + -analytic -0.10777E+2 0.72105E-1 -0.67489E+5 -0.13915E+2 -0.10531E+4 # -Range: 0-300 - 2.000 H+ + 2.0000 HCO3- = C2H4 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -254.5034 - -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 + 2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3 + log_k -254.5034 + -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 # Enthalpy of formation: 24.65 kcal/mol - -analytic -0.30329E+02 0.71187E-01 -0.73140E+05 0.00000E+00 0.00000E+00 + -analytic -0.30329E+2 0.71187E-1 -0.7314E+5 0E+0 0E+0 # -Range: 0-300 - 1.0000 HCO3- + 1.0000 H+ = CO +1.0000 H2O +0.5000 O2 - -llnl_gamma 3.0 - log_k -41.7002 - -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO + HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3 + log_k -41.7002 + -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO # Enthalpy of formation: -28.91 kcal/mol - -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005 + -analytic 1.0028e+2 4.6877e-2 -1.8062e+4 -4.0263e+1 3.8031e+5 # -Range: 0-300 - 1.0000 Ce+++ + 0.5000 H2O = Ce++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -83.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 + Ce+3 + 0.5 H2O = Ce+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2 = Ce++++ +0.5000 H2O - -llnl_gamma 5.5 - log_k -7.9154 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 + + H+ + Ce+3 + 0.25 O2 = Ce+4 + 0.5 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Cl- + 0.5000 O2 = ClO- - -llnl_gamma 4.0 - log_k -15.1014 - -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- + + Cl- + 0.5 O2 = ClO- + -llnl_gamma 4 + log_k -15.1014 + -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- # Enthalpy of formation: -25.6 kcal/mol - -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001 + -analytic 6.1314e+1 3.4812e-3 -6.0952e+3 -2.3043e+1 -9.5128e+1 # -Range: 0-300 - 1.0000 O2 + 1.0000 Cl- = ClO2- - -llnl_gamma 4.0 - log_k -23.108 - -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- + O2 + Cl- = ClO2- + -llnl_gamma 4 + log_k -23.108 + -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- # Enthalpy of formation: -15.9 kcal/mol - -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005 + -analytic 3.3638e+0 -6.1675e-3 -4.9726e+3 -2.0467e+0 -2.5769e+5 # -Range: 0-300 - 1.5000 O2 + 1.0000 Cl- = ClO3- - -llnl_gamma 3.5 - log_k -17.2608 - -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- + 1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- # Enthalpy of formation: -24.85 kcal/mol - -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005 + -analytic 2.8852e+1 -4.8281e-3 -4.6779e+3 -1.0772e+1 -2.0783e+5 # -Range: 0-300 - 2.0000 O2 + 1.0000 Cl- = ClO4- - -llnl_gamma 3.5 - log_k -15.7091 - -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- + 2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- # Enthalpy of formation: -30.91 kcal/mol - -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005 + -analytic 7.028e+1 -6.8927e-5 -5.569e+3 -2.6446e+1 -1.6596e+5 # -Range: 0-300 - 1.0000 H+ + 1.0000 Co++ + 0.2500 O2 = Co+++ +0.5000 H2O - -llnl_gamma 5.0 - log_k -11.4845 - -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 + H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5 + log_k -11.4845 + -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 # Enthalpy of formation: 22 kcal/mol - -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001 + -analytic -2.2827e+1 -1.2222e-2 -7.2117e+2 7.0306e+0 -1.1247e+1 # -Range: 0-300 - 4.0000 H+ + 1.0000 CrO4-- = Cr++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 4.5 - log_k -21.6373 - -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 + 4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 # Enthalpy of formation: -34.3 kcal/mol - -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002 + -analytic 6.9003e+1 6.2884e-2 -6.9847e+3 -3.472e+1 -1.0901e+2 # -Range: 0-300 - 5.0000 H+ + 1.0000 CrO4-- = Cr+++ +2.5000 H2O +0.7500 O2 - -llnl_gamma 9.0 - log_k +8.3842 - -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 + 5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9 + log_k 8.3842 + -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 # Enthalpy of formation: -57 kcal/mol - -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001 + -analytic 5.1963e+1 6.0932e-2 5.4256e+3 -3.229e+1 8.4645e+1 # -Range: 0-300 - 0.5000 H2O + 1.0000 CrO4-- = CrO4--- +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -19.7709 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 + 0.5 H2O + CrO4-2 = CrO4-3 + H+ + 0.25 O2 + -llnl_gamma 4 + log_k -19.7709 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Cu++ + 0.5000 H2O = Cu+ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -18.7704 - -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ + + Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4 + log_k -18.7704 + -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ # Enthalpy of formation: 17.132 kcal/mol - -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002 + -analytic 3.7909e+1 1.3731e-2 -8.1506e+3 -1.3508e+1 -1.2719e+2 # -Range: 0-300 - 1.0000 Dy+++ + 0.5000 H2O = Dy++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -61.0754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 + Dy+3 + 0.5 H2O = Dy+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -61.0754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Er+++ + 0.5000 H2O = Er++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -70.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 + + Er+3 + 0.5 H2O = Er+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -70.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Eu+++ + 0.5000 H2O = Eu++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -27.5115 - -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 + + Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 # Enthalpy of formation: -126.1 kcal/mol - -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005 + -analytic 3.03e+1 1.4126e-2 -1.2319e+4 -9.0585e+0 1.5289e+5 # -Range: 0-300 - 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2 = Fe+++ +0.5000 H2O - -llnl_gamma 9.0 - log_k +8.4899 - -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 + H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9 + log_k 8.4899 + -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 # Enthalpy of formation: -11.85 kcal/mol - -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001 + -analytic -1.7808e+1 -1.1753e-2 4.7609e+3 5.5866e+0 7.4295e+1 # -Range: 0-300 - 1.0000 Gd+++ + 0.5000 H2O = Gd++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -84.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 + Gd+3 + 0.5 H2O = Gd+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -84.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 H2O = H2 +0.5000 O2 + + H2O = H2 + 0.5 O2 -CO2_llnl_gamma - log_k -46.1066 - -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 + log_k -46.1066 + -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 # Enthalpy of formation: -1 kcal/mol - -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005 + -analytic 6.6835e+1 1.7172e-2 -1.8849e+4 -2.4092e+1 4.2501e+5 # -Range: 0-300 - 1.0000 H2AsO4- = H2AsO3- +0.5000 O2 - -llnl_gamma 4.0 - log_k -30.5349 - -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- + H2AsO4- = H2AsO3- + 0.5 O2 + -llnl_gamma 4 + log_k -30.5349 + -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- # Enthalpy of formation: -170.84 kcal/mol - -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005 + -analytic 7.4245e+1 1.4885e-2 -1.4218e+4 -2.6403e+1 3.3822e+5 # -Range: 0-300 - 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2 = HSO5- - -llnl_gamma 4.0 - log_k -17.2865 - -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- + SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4 + log_k -17.2865 + -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- # Enthalpy of formation: -185.38 kcal/mol - -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002 + -analytic 5.9944e+1 3.0904e-2 -7.7494e+3 -2.442e+1 -1.2094e+2 # -Range: 0-300 - 1.0000 SeO3-- + 1.0000 H+ = HSe- +1.5000 O2 - -llnl_gamma 4.0 - log_k -76.8418 - -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- + SeO3-2 + H+ = HSe- + 1.5 O2 + -llnl_gamma 4 + log_k -76.8418 + -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- # Enthalpy of formation: 3.8 kcal/mol - -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005 + -analytic 4.7105e+1 4.3116e-2 -2.6949e+4 -1.9895e+1 2.5305e+5 # -Range: 0-300 - 2.0000 Hg++ + 1.0000 H2O = Hg2++ +2.0000 H+ +0.5000 O2 - -llnl_gamma 4.0 - log_k -12.208 - -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 + 2 Hg+2 + H2O = Hg2+2 + 2 H+ + 0.5 O2 + -llnl_gamma 4 + log_k -12.208 + -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 # Enthalpy of formation: 39.87 kcal/mol - -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001 + -analytic 5.501e+1 1.905e-2 -4.7967e+3 -2.2952e+1 -7.4864e+1 # -Range: 0-300 - 1.0000 Ho+++ + 0.5000 H2O = Ho++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -67.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 + Ho+3 + 0.5 H2O = Ho+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -67.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 # Enthalpy of formation: -0 kcal/mol - - 3.0000 I- + 2.0000 H+ + 0.5000 O2 = I3- +1.0000 H2O - -llnl_gamma 4.0 - log_k +24.7278 - -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- + + 3 I- + 2 H+ + 0.5 O2 = I3- + H2O + -llnl_gamma 4 + log_k 24.7278 + -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- # Enthalpy of formation: -12.3 kcal/mol - -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001 + -analytic 1.4788e+2 6.6206e-2 5.7407e+3 -6.5517e+1 8.9535e+1 # -Range: 0-300 - 1.0000 I- + 0.5000 O2 = IO- - -llnl_gamma 4.0 - log_k -0.9038 - -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- + I- + 0.5 O2 = IO- + -llnl_gamma 4 + log_k -0.9038 + -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- # Enthalpy of formation: -25.7 kcal/mol - -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005 + -analytic 2.7568e+0 -5.5671e-3 3.2484e+3 -3.9065e+0 -2.88e+5 # -Range: 0-300 - 1.5000 O2 + 1.0000 I- = IO3- - -llnl_gamma 4.0 - log_k +17.6809 - -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- + 1.5 O2 + I- = IO3- + -llnl_gamma 4 + log_k 17.6809 + -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- # Enthalpy of formation: -52.9 kcal/mol - -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005 + -analytic -2.2971e+1 -1.3478e-2 9.5977e+3 6.601e+0 -3.4371e+5 # -Range: 0-300 - 2.0000 O2 + 1.0000 I- = IO4- - -llnl_gamma 3.5 - log_k +6.9621 - -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- + 2 O2 + I- = IO4- + -llnl_gamma 3.5 + log_k 6.9621 + -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- # Enthalpy of formation: -36.2 kcal/mol - -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005 + -analytic 2.1232e+1 -7.8107e-3 3.5803e+3 -8.5272e+0 -2.5422e+5 # -Range: 0-300 - 1.0000 La+++ + 0.5000 H2O = La++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -72.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 + La+3 + 0.5 H2O = La+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -72.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2 = Mn+++ +0.5000 H2O - -llnl_gamma 5.0 - log_k -4.0811 - -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 + + Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5 + log_k -4.0811 + -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 # Enthalpy of formation: -34.895 kcal/mol - -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001 + -analytic 3.8873e+1 1.7458e-2 2.0757e+3 -2.2274e+1 3.2378e+1 # -Range: 0-300 - 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++ = MnO4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.4146 - -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 + 2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4 + log_k -32.4146 + -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 # Enthalpy of formation: -156 kcal/mol - -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002 + -analytic -1.0407e+1 -4.6464e-2 -1.0515e+4 1.0943e+1 -1.6408e+2 # -Range: 0-300 - 2.0000 NH3 + 1.5000 O2 = N2 +3.0000 H2O - -llnl_gamma 3.0 - log_k +116.4609 - -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 + 2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3 + log_k 116.4609 + -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 # Enthalpy of formation: -2.495 kcal/mol - -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005 + -analytic -8.2621e+1 -1.4671e-2 4.0068e+4 2.909e+1 -2.5924e+5 # -Range: 0-300 - 3.0000 NH3 + 2.0000 O2 = N3- +4.0000 H2O +1.0000 H+ - -llnl_gamma 4.0 - log_k +96.9680 - -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- + 3 NH3 + 2 O2 = N3- + 4 H2O + H+ + -llnl_gamma 4 + log_k 96.968 + -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- # Enthalpy of formation: 275.14 kJ/mol - -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005 + -analytic -9.108e+1 -4.0817e-2 3.635e+4 3.4484e+1 -6.2678e+5 # -Range: 0-300 - 1.5000 O2 + 1.0000 NH3 = NO2- +1.0000 H+ +1.0000 H2O - -llnl_gamma 3.0 - log_k +46.8653 - -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- + 1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3 + log_k 46.8653 + -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- # Enthalpy of formation: -25 kcal/mol - -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004 + -analytic -1.7011e+1 -3.3459e-2 1.3999e+4 1.1078e+1 -4.8255e+4 # -Range: 0-300 - 2.0000 O2 + 1.0000 NH3 = NO3- +1.0000 H+ +1.0000 H2O - -llnl_gamma 3.0 - log_k +62.1001 - -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- + 2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3 + log_k 62.1001 + -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- # Enthalpy of formation: -49.429 kcal/mol - -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005 + -analytic -3.9468e+1 -3.9697e-2 2.0614e+4 1.8872e+1 -2.1917e+5 # -Range: 0-300 - 1.0000 Nd+++ + 0.5000 H2O = Nd++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -64.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 + Nd+3 + 0.5 H2O = Nd+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -64.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Np++++ + 0.5000 H2O = Np+++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 5.0 - log_k -19.0131 - -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 + + Np+4 + 0.5 H2O = Np+3 + H+ + 0.25 O2 + -llnl_gamma 5 + log_k -19.0131 + -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 # Enthalpy of formation: -527.1 kJ/mol - -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002 + -analytic 1.6615e+1 2.4645e-3 -8.9343e+3 -2.5829e+0 -1.3942e+2 # -Range: 0-300 - 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2 = NpO2+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +10.5928 - -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ + 1.5 H2O + Np+4 + 0.25 O2 = NpO2+ + 3 H+ + -llnl_gamma 4 + log_k 10.5928 + -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ # Enthalpy of formation: -977.991 kJ/mol - -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005 + -analytic 1.2566e+1 7.5467e-3 1.6921e+3 -2.7125e+0 -2.8381e+5 # -Range: 0-300 - 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2 = NpO2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +11.2107 - -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 + Np+4 + H2O + 0.5 O2 = NpO2+2 + 2 H+ + -llnl_gamma 4.5 + log_k 11.2107 + -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 # Enthalpy of formation: -860.478 kJ/mol - -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005 + -analytic 2.551e+1 1.1973e-3 1.2753e+3 -6.7082e+0 -2.0792e+5 # -Range: 0-300 - 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2 = Pb++++ +1.0000 H2O - -llnl_gamma 5.5 - log_k -14.1802 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 + 2 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Pm+++ + 0.5000 H2O = Pm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -65.2754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 + + Pm+3 + 0.5 H2O = Pm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -65.2754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Pr+++ + 0.5000 H2O = Pr++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -79.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 + + Pr+3 + 0.5 H2O = Pr+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -79.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Pu++++ + 0.5000 H2O = Pu+++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 5.0 - log_k -4.5071 - -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 + + Pu+4 + 0.5 H2O = Pu+3 + H+ + 0.25 O2 + -llnl_gamma 5 + log_k -4.5071 + -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 # Enthalpy of formation: -591.552 kJ/mol - -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004 + -analytic 2.0655e+1 3.2688e-3 -4.7434e+3 -4.1907e+0 1.2944e+4 # -Range: 0-300 - 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2 = PuO2+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +2.9369 - -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ + 1.5 H2O + Pu+4 + 0.25 O2 = PuO2+ + 3 H+ + -llnl_gamma 4 + log_k 2.9369 + -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ # Enthalpy of formation: -914.183 kJ/mol - -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005 + -analytic -2.0464e+1 2.8265e-3 1.2131e+3 9.2156e+0 -3.84e+5 # -Range: 0-300 - 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2 = PuO2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +8.1273 - -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 + Pu+4 + H2O + 0.5 O2 = PuO2+2 + 2 H+ + -llnl_gamma 4.5 + log_k 8.1273 + -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 # Enthalpy of formation: -821.578 kJ/mol - -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005 + -analytic 3.5219e+1 2.5202e-3 -2.476e+2 -1.012e+1 -1.7569e+5 # -Range: 0-300 - 4.0000 H+ + 1.0000 RuO4-- = Ru(OH)2++ +1.0000 H2O +0.5000 O2 - -llnl_gamma 4.5 - log_k +25.2470 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 + 4 H+ + RuO4-2 = Ru(OH)2+2 + H2O + 0.5 O2 + -llnl_gamma 4.5 + log_k 25.247 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 # Enthalpy of formation: -0 kcal/mol - - 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 4.5 - log_k +0.1610 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 + + 4 H+ + RuO4-2 = Ru+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k 0.161 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 # Enthalpy of formation: -0 kcal/mol - - 5.0000 H+ + 1.0000 RuO4-- = Ru+++ +2.5000 H2O +0.7500 O2 - -llnl_gamma 5.0 - log_k +17.6149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 + + 5 H+ + RuO4-2 = Ru+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 5 + log_k 17.6149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 # Enthalpy of formation: -0 kcal/mol - - 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2 = RuO4 +1.0000 H2O - -llnl_gamma 3.0 - log_k +16.2672 - -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 + + 2 H+ + RuO4-2 + 0.5 O2 = RuO4 + H2O + -llnl_gamma 3 + log_k 16.2672 + -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 # Enthalpy of formation: -238.142 kJ/mol - -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001 + -analytic 1.9964e+2 6.8286e-2 -1.202e+3 -8.0706e+1 -2.0481e+1 # -Range: 0-200 - 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2 = RuO4- +0.5000 H2O - -llnl_gamma 4.0 - log_k +11.6024 - -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- + RuO4-2 + H+ + 0.25 O2 = RuO4- + 0.5 H2O + -llnl_gamma 4 + log_k 11.6024 + -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- # Enthalpy of formation: -333.389 kJ/mol - -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001 + -analytic -1.9653e+0 8.8623e-3 1.8588e+3 1.8998e+0 2.9005e+1 # -Range: 0-300 - 2.0000 H+ + 2.0000 SO3-- = S2O4-- + .500 O2 + H2O - -llnl_gamma 5.0 + 2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5 # log_k -25.2075 - log_k -25.2076 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 + log_k -25.2076 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 # Enthalpy of formation: -0 kcal/mol # -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 - -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 + -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 # changed 3/23/04, corrected to supcrt temperature dependence, GMA # -Range: 0-300 # 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O -# H2O = .5 O2 + 2H+ + 2e- -2SO3-- = S2O6-- + 2e- - -llnl_gamma 4.0 - log_k 41.8289 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 +# H2O = .5 O2 + 2H+ + 2e- +2 SO3-2 = S2O6-2 + 2 e- + -llnl_gamma 4 + log_k 41.8289 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.14458E+03 0.61449E-01 0.71877E+04 -0.58657E+02 0.11211E+03 + -analytic 0.14458E+3 0.61449E-1 0.71877E+4 -0.58657E+2 0.11211E+3 # -Range: 0-300 - -add_logk Log_K_O2 0.5 + -add_logk Log_K_O2 0.5 - 2.0000 SO3-- + 1.500 O2 + 2.0000 H+ = S2O8-- + H2O - -llnl_gamma 4.0 - log_k 70.7489 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 + 2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4 + log_k 70.7489 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.18394E+03 0.60414E-01 0.13864E+05 -0.71804E+02 0.21628E+03 + -analytic 0.18394E+3 0.60414E-1 0.13864E+5 -0.71804E+2 0.21628E+3 # -Range: 0-300 -O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O +O2 + H+ + 3 HS- = S3-2 + 2 H2O # 2H2O = O2 + 4H+ + 4e- #3HS- = S3-- + 3H+ + 4e- - -llnl_gamma 4.0 - log_k 79.3915 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 + -llnl_gamma 4 + log_k 79.3915 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 # Enthalpy of formation: -0 kcal/mol - -analytic -0.51626E+02 0.70208E-02 0.31797E+05 0.11927E+02 -0.64249E+06 - -mass_balance S(-2)3 + -analytic -0.51626E+2 0.70208E-2 0.31797E+5 0.11927E+2 -0.64249E+6 + -mass_balance S(-2)3 # -Range: 0-300 # -add_logk Log_K_O2 1.0 # 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O # .5 O2 + 2H+ + 2e- = H2O -3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O - -llnl_gamma 4.0 - log_k -6.2316 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 +3 SO3-2 + 6 H+ + 2 e- = S3O6-2 + 3 H2O + -llnl_gamma 4 + log_k -6.2316 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.23664E+03 0.12702E+00 -0.10110E+05 -0.99715E+02 -0.15783E+03 + -analytic 0.23664E+3 0.12702E+0 -0.1011E+5 -0.99715E+2 -0.15783E+3 # -Range: 0-300 - -add_logk Log_K_O2 -0.5 + -add_logk Log_K_O2 -0.5 -1.5000 O2 + 2.0000 H+ + 4.0000 HS- = S4-- + 3.0000 H2O +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O #4 HS- = S4-- + 4H+ + 6e- - -llnl_gamma 4.0 - log_k 125.2958 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 + -llnl_gamma 4 + log_k 125.2958 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.20875E+03 0.58133E-01 0.33278E+05 -0.85833E+02 0.51921E+03 - -mass_balance S(-2)4 + -analytic 0.20875E+3 0.58133E-1 0.33278E+5 -0.85833E+2 0.51921E+3 + -mass_balance S(-2)4 # -Range: 0-300 # -add_logk Log_K_O2 1.5 # 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O -4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O - -llnl_gamma 4.0 - log_k -38.3859 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 +4 SO3-2 + 12 H+ + 6 e- = S4O6-2 + 6 H2O + -llnl_gamma 4 + log_k -38.3859 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.32239E+03 0.19555E+00 -0.23617E+05 -0.13729E+03 -0.36862E+03 + -analytic 0.32239E+3 0.19555E+0 -0.23617E+5 -0.13729E+3 -0.36862E+3 # -Range: 0-300 - -add_logk Log_K_O2 -1.5 + -add_logk Log_K_O2 -1.5 -2.0000 O2 + 3.0000 H+ + 5.0000 HS- = S5-- + 4.0000 H2O +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O #5 HS- = S5-- + 5H+ + 8e- - -llnl_gamma 4.0 - log_k 170.9802 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 + -llnl_gamma 4 + log_k 170.9802 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.30329E+03 0.88033E-01 0.44739E+05 -0.12471E+03 0.69803E+03 - -mass_balance S(-2)5 + -analytic 0.30329E+3 0.88033E-1 0.44739E+5 -0.12471E+3 0.69803E+3 + -mass_balance S(-2)5 # -Range: 0-300 # -add_logk Log_K_O2 2 # 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O # 2.5O2 + 10 H+ + 10e- = 5H2O -5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O - -llnl_gamma 4.0 - log_k -99.4206 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 +5 SO3-2 + 18 H+ + 10 e- = S5O6-2 + 9 H2O + -llnl_gamma 4 + log_k -99.4206 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.42074E+03 0.25833E+00 -0.43878E+05 -0.18178E+03 -0.68480E+03 + -analytic 0.42074E+3 0.25833E+0 -0.43878E+5 -0.18178E+3 -0.6848E+3 # -Range: 0-300 - -add_logk Log_K_O2 -2.5 + -add_logk Log_K_O2 -2.5 # 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O -# -llnl_gamma 3.5 +# -llnl_gamma 3.5 # log_k 3.0070 # -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- ## Enthalpy of formation: -0 kcal/mol @@ -1339,17541 +1343,17541 @@ O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O ## -Range: 0-300 Thiocyanate- = Thiocyanate- - log_k 0.0 + log_k 0 - 1.0000 SO4-- = SO3-- +0.5000 O2 - -llnl_gamma 4.5 - log_k -46.6244 - -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 + SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 # Enthalpy of formation: -151.9 kcal/mol - -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002 + -analytic -1.3771e+1 6.5102e-4 -1.333e+4 4.7164e+0 -2.08e+2 # -Range: 0-300 -1.0000 HSe- = Se-- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -14.9534 - -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 +HSe- = Se-2 + H+ + -llnl_gamma 4 + log_k -14.9534 + -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 # Enthalpy of formation: -0 kcal/mol - -analytic 1.0244e+002 3.1346e-002 -5.4190e+003 -4.3871e+001 -8.4589e+001 + -analytic 1.0244e+2 3.1346e-2 -5.419e+3 -4.3871e+1 -8.4589e+1 # -Range: 0-300 - 1.0000 SeO3-- + 0.5000 O2 = SeO4-- - -llnl_gamma 4.0 - log_k +13.9836 - -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 + SeO3-2 + 0.5 O2 = SeO4-2 + -llnl_gamma 4 + log_k 13.9836 + -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 # Enthalpy of formation: -143.2 kcal/mol - -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005 + -analytic -7.2314e+1 -1.3657e-2 8.6969e+3 2.6182e+1 -3.1897e+5 # -Range: 0-300 - 1.0000 Sm+++ + 0.5000 H2O = Sm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -47.9624 - -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 + Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 # Enthalpy of formation: -120.5 kcal/mol - -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004 + -analytic -1.0217e+1 7.7548e-3 -1.6285e+4 5.4711e+0 9.1931e+4 # -Range: 0-300 - 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2 = Sn++++ +1.0000 H2O - -llnl_gamma 11.0 - log_k +37.7020 - -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 + 2 H+ + Sn+2 + 0.5 O2 = Sn+4 + H2O + -llnl_gamma 11 + log_k 37.702 + -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 # Enthalpy of formation: 7.229 kcal/mol - -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002 + -analytic 3.2053e+1 -9.2307e-3 1.0378e+4 -1.0666e+1 1.6193e+2 # -Range: 0-300 - 1.0000 Tb+++ + 0.5000 H2O = Tb++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -78.7754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 + Tb+3 + 0.5 H2O = Tb+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -78.7754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 # Enthalpy of formation: -0 kcal/mol - - 4.0000 H+ + 1.0000 TcO4- = Tc+++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 5.0 - log_k -47.614 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 + + 4 H+ + TcO4- = Tc+3 + 2 H2O + O2 + -llnl_gamma 5 + log_k -47.614 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 # Enthalpy of formation: -0 kcal/mol - - 3.0000 H+ + 1.0000 TcO4- = TcO++ +1.5000 H2O +0.7500 O2 - -llnl_gamma 4.5 - log_k -31.5059 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 + + 3 H+ + TcO4- = TcO+2 + 1.5 H2O + 0.75 O2 + -llnl_gamma 4.5 + log_k -31.5059 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 TcO4- + 0.5000 H2O = TcO4-- +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -31.8197 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 + + TcO4- + 0.5 H2O = TcO4-2 + H+ + 0.25 O2 + -llnl_gamma 4 + log_k -31.8197 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 TcO4- + 1.0000 H2O = TcO4--- +2.0000 H+ +0.5000 O2 - -llnl_gamma 4.0 - log_k -63.2889 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 + + TcO4- + H2O = TcO4-3 + 2 H+ + 0.5 O2 + -llnl_gamma 4 + log_k -63.2889 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 # Enthalpy of formation: -0 kcal/mol - - 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2 = Tl+++ +1.0000 H2O - -llnl_gamma 5.0 - log_k -0.2751 - -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 + + 2 H+ + Tl+ + 0.5 O2 = Tl+3 + H2O + -llnl_gamma 5 + log_k -0.2751 + -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 # Enthalpy of formation: 47 kcal/mol - -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001 + -analytic -6.7978e+1 -2.643e-2 5.3106e+3 2.334e+1 8.2887e+1 # -Range: 0-300 - 1.0000 Tm+++ + 0.5000 H2O = Tm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -58.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 + Tm+3 + 0.5 H2O = Tm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -58.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 UO2++ + 1.0000 H+ = U+++ +0.7500 O2 +0.5000 H2O - -llnl_gamma 5.0 - log_k -64.8028 - -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 + + UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5 + log_k -64.8028 + -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 # Enthalpy of formation: -489.1 kJ/mol - -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005 + -analytic 2.5133e+1 6.4088e-3 -2.2542e+4 -8.1423e+0 3.4793e+5 # -Range: 0-300 - 2.0000 H+ + 1.0000 UO2++ = U++++ +1.0000 H2O +0.5000 O2 - -llnl_gamma 5.5 - log_k -33.9491 - -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 + 2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 # Enthalpy of formation: -591.2 kJ/mol - -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005 + -analytic 4.4837e+1 1.0129e-2 -1.1787e+4 -1.9194e+1 4.6436e+5 # -Range: 0-300 - 1.0000 UO2++ + 0.5000 H2O = UO2+ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -20.0169 - -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ + UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4 + log_k -20.0169 + -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ # Enthalpy of formation: -1025.13 kJ/mol - -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002 + -analytic 8.048e+0 9.5845e-3 -6.5994e+3 -3.5515e+0 -1.0298e+2 # -Range: 0-300 - 1.0000 VO++ + 1.0000 H+ = V+++ +0.5000 H2O +0.2500 O2 - -llnl_gamma 5.0 - log_k -15.7191 - -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 + VO+2 + H+ = V+3 + 0.5 H2O + 0.25 O2 + -llnl_gamma 5 + log_k -15.7191 + -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 # Enthalpy of formation: -62.39 kcal/mol - -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001 + -analytic 1.6167e+1 1.1963e-2 -4.2112e+3 -8.6126e+0 -6.5717e+1 # -Range: 0-300 - 1.0000 VO++ + 0.5000 H2O + 0.2500 O2 = VO2+ +1.0000 H+ - -llnl_gamma 4.0 - log_k +4.5774 - -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ + VO+2 + 0.5 H2O + 0.25 O2 = VO2+ + H+ + -llnl_gamma 4 + log_k 4.5774 + -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ # Enthalpy of formation: -155.3 kcal/mol - -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001 + -analytic 1.9732e+0 5.3936e-3 1.224e+3 -1.2539e+0 1.9098e+1 # -Range: 0-300 - 1.0000 VO2+ + 2.0000 H2O = VO4--- +4.0000 H+ - -llnl_gamma 4.0 - log_k -28.4475 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 + VO2+ + 2 H2O = VO4-3 + 4 H+ + -llnl_gamma 4 + log_k -28.4475 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 # Enthalpy of formation: -0 kcal/mol - 1.0000 Yb+++ + 0.5000 H2O = Yb++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -39.4595 - -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 + Yb+3 + 0.5 H2O = Yb+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -39.4595 + -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 # Enthalpy of formation: -126.8 kcal/mol - -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004 + -analytic 1.0773e+0 9.5995e-3 -1.3833e+4 1.0723e+0 3.1365e+4 # -Range: 0-300 - 2.0000 H+ + 1.0000 Zr(OH)2++ = Zr++++ +2.0000 H2O - -llnl_gamma 11.0 - log_k +0.2385 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 + 2 H+ + Zr(OH)2+2 = Zr+4 + 2 H2O + -llnl_gamma 11 + log_k 0.2385 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 # Enthalpy of formation: -0 kcal/mol -4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3 = (NH4)2Sb2S4 +6.0000 H2O - -llnl_gamma 3.0 - log_k +67.6490 - -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 +4 HS- + 4 H+ + 2 Sb(OH)3 + 2 NH3 = (NH4)2Sb2S4 + 6 H2O + -llnl_gamma 3 + log_k 67.649 + -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 # Enthalpy of formation: -484.321 kJ/mol - -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002 + -analytic -3.9259e+2 -1.1727e-1 3.2073e+4 1.5667e+2 5.4478e+2 # -Range: 0-200 -2.0000 NpO2++ + 2.0000 H2O = (NpO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -6.4 - -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 +2 NpO2+2 + 2 H2O = (NpO2)2(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -6.4 + -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 # Enthalpy of formation: -537.092 kcal/mol - -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001 + -analytic -4.7462e+1 -3.1413e-2 -2.1954e+3 2.3355e+1 -3.7424e+1 # -Range: 25-150 -5.0000 H2O + 3.0000 NpO2++ = (NpO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.5 - -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ +5 H2O + 3 NpO2+2 = (NpO2)3(OH)5+ + 5 H+ + -llnl_gamma 4 + log_k -17.5 + -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ # Enthalpy of formation: -931.717 kcal/mol - -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002 + -analytic 5.4053e+2 9.1693e-2 -2.4404e+4 -2.0349e+2 -4.1639e+2 # -Range: 25-150 -2.0000 PuO2++ + 2.0000 H2O = (PuO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -8.2626 - -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 +2 PuO2+2 + 2 H2O = (PuO2)2(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -8.2626 + -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 # Enthalpy of formation: -2156.97 kJ/mol - -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001 + -analytic 6.5448e+1 -1.6194e-3 -5.9542e+3 -2.1522e+1 -9.2929e+1 # -Range: 0-300 -5.0000 H2O + 3.0000 PuO2++ = (PuO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -21.655 - -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ +5 H2O + 3 PuO2+2 = (PuO2)3(OH)5+ + 5 H+ + -llnl_gamma 4 + log_k -21.655 + -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ # Enthalpy of formation: -3754.31 kJ/mol - -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002 + -analytic 1.6151e+2 5.8182e-3 -1.4002e+4 -5.5745e+1 -2.1854e+2 # -Range: 0-300 -4.0000 H2O + 2.0000 TcO++ = (TcO(OH)2)2 +4.0000 H+ - -llnl_gamma 3.0 - log_k -0.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 +4 H2O + 2 TcO+2 = (TcO(OH)2)2 + 4 H+ + -llnl_gamma 3 + log_k -0.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 # Enthalpy of formation: -0 kcal/mol - -12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3- = (UO2)11(CO3)6(OH)12-2 +18.0000 H+ - -llnl_gamma 4.0 - log_k -25.7347 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 + +12 H2O + 11 UO2+2 + 6 HCO3- = (UO2)11(CO3)6(OH)12-2 + 18 H+ + -llnl_gamma 4 + log_k -25.7347 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 UO2++ + 2.0000 H2O = (UO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -5.6346 - -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 + +2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -5.6346 + -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 # Enthalpy of formation: -2572.06 kJ/mol - -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001 + -analytic 6.4509e+1 -7.6875e-4 -4.8433e+3 -2.1689e+1 -7.5593e+1 # -Range: 0-300 -3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3- = (UO2)2CO3(OH)3- +4.0000 H+ - -llnl_gamma 4.0 - log_k -11.2229 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- +3 H2O + 2 UO2+2 + HCO3- = (UO2)2CO3(OH)3- + 4 H+ + -llnl_gamma 4 + log_k -11.2229 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- # Enthalpy of formation: -0 kcal/mol - -2.0000 UO2++ + 1.0000 H2O = (UO2)2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -2.7072 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 + +2 UO2+2 + H2O = (UO2)2OH+3 + H+ + -llnl_gamma 5 + log_k -2.7072 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 # Enthalpy of formation: -0 kcal/mol - -6.0000 HCO3- + 3.0000 UO2++ = (UO2)3(CO3)6-6 +6.0000 H+ - -llnl_gamma 4.0 - log_k -8.0601 - -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 + +6 HCO3- + 3 UO2+2 = (UO2)3(CO3)6-6 + 6 H+ + -llnl_gamma 4 + log_k -8.0601 + -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 # Enthalpy of formation: -7171.08 kJ/mol - -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002 + -analytic 7.4044e+2 2.7299e-1 -1.7614e+4 -3.1149e+2 -2.7507e+2 # -Range: 0-300 -4.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)4++ +4.0000 H+ - -llnl_gamma 4.5 - log_k -11.929 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 +4 H2O + 3 UO2+2 = (UO2)3(OH)4+2 + 4 H+ + -llnl_gamma 4.5 + log_k -11.929 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 # Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -15.5862 - -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ + +5 H2O + 3 UO2+2 = (UO2)3(OH)5+ + 5 H+ + -llnl_gamma 4 + log_k -15.5862 + -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ # Enthalpy of formation: -4389.09 kJ/mol - -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002 + -analytic 1.6004e+2 7.0827e-3 -1.17e+4 -5.5973e+1 -1.8261e+2 # -Range: 0-300 -4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3- = (UO2)3(OH)5CO2+ +4.0000 H+ - -llnl_gamma 4.0 - log_k -9.6194 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ +4 H2O + 3 UO2+2 + HCO3- = (UO2)3(OH)5CO2+ + 4 H+ + -llnl_gamma 4 + log_k -9.6194 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ # Enthalpy of formation: -0 kcal/mol - -7.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)7- +7.0000 H+ - -llnl_gamma 4.0 - log_k -31.0508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- + +7 H2O + 3 UO2+2 = (UO2)3(OH)7- + 7 H+ + -llnl_gamma 4 + log_k -31.0508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- # Enthalpy of formation: -0 kcal/mol - -3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3- = (UO2)3O(OH)2(HCO3)+ +4.0000 H+ - -llnl_gamma 4.0 - log_k -9.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ + +3 UO2+2 + 3 H2O + HCO3- = (UO2)3O(OH)2(HCO3)+ + 4 H+ + -llnl_gamma 4 + log_k -9.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ # Enthalpy of formation: -0 kcal/mol - -7.0000 H2O + 4.0000 UO2++ = (UO2)4(OH)7+ +7.0000 H+ - -llnl_gamma 4.0 - log_k -21.9508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ + +7 H2O + 4 UO2+2 = (UO2)4(OH)7+ + 7 H+ + -llnl_gamma 4 + log_k -21.9508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ # Enthalpy of formation: -0 kcal/mol - -2.0000 VO++ + 2.0000 H2O = (VO)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -6.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 + +2 VO+2 + 2 H2O = (VO)2(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -6.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 # Enthalpy of formation: -0 kcal/mol - -HAcetate = Acetate- + H+ - -llnl_gamma 4.5 - log_k -4.7572 - -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate- + +HAcetate = Acetate- + H+ + -llnl_gamma 4.5 + log_k -4.7572 + -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate- # Enthalpy of formation: -0 kcal/mol - -analytic -0.96597E+02 -0.34535E-01 0.19753E+04 0.38593E+02 0.30850E+02 + -analytic -0.96597E+2 -0.34535E-1 0.19753E+4 0.38593E+2 0.3085E+2 # Range: 0-300 -2.0000 HAcetate + 1.0000 Ag+ = Ag(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.8716 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- +2 HAcetate + Ag+ = Ag(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -8.8716 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- # Enthalpy of formation: -0 kcal/mol - -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002 + -analytic -2.8207e+2 -5.3713e-2 9.5343e+3 1.0396e+2 1.4886e+2 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.5062 - -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 +2 HCO3- + Ag+ = Ag(CO3)2-3 + 2 H+ + -llnl_gamma 4 + log_k -18.5062 + -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 # Enthalpy of formation: -304.2 kcal/mol - -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001 + -analytic -1.6671e+2 -4.5571e-2 3.719e+3 6.0341e+1 5.808e+1 # -Range: 0-300 -1.0000 Ag+ + 1.0000 HAcetate = AgAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.0264 - -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate +Ag+ + HAcetate = AgAcetate + H+ + -llnl_gamma 3 + log_k -4.0264 + -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate # Enthalpy of formation: -91.65 kcal/mol - -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005 + -analytic 6.9069e+0 -1.9415e-3 -1.9953e+3 -2.6175e+0 2.5092e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ag+ = AgCO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.6416 - -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- +HCO3- + Ag+ = AgCO3- + H+ + -llnl_gamma 4 + log_k -7.6416 + -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- # Enthalpy of formation: -141.6 kcal/mol - -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000 + -analytic 6.5598e+0 -1.6477e-4 -4.7079e+2 -5.0807e+0 -7.3484e+0 # -Range: 0-300 -1.0000 Cl- + 1.0000 Ag+ = AgCl - -llnl_gamma 3.0 - log_k +3.2971 - -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl +Cl- + Ag+ = AgCl + -llnl_gamma 3 + log_k 3.2971 + -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl # Enthalpy of formation: -18.27 kcal/mol - -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001 + -analytic 1.0904e+2 3.5492e-2 -1.8455e+3 -4.4502e+1 -2.883e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ag+ = AgCl2- - -llnl_gamma 4.0 - log_k +5.2989 - -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- +2 Cl- + Ag+ = AgCl2- + -llnl_gamma 4 + log_k 5.2989 + -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- # Enthalpy of formation: -61.13 kcal/mol - -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000 + -analytic 9.2164e+1 4.0261e-2 -1.6597e+2 -3.9721e+1 -2.6171e+0 # -Range: 0-300 -3.0000 Cl- + 1.0000 Ag+ = AgCl3-- - -llnl_gamma 4.0 - log_k +5.1310 - -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 +3 Cl- + Ag+ = AgCl3-2 + -llnl_gamma 4 + log_k 5.131 + -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 # Enthalpy of formation: -105.94 kcal/mol - -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001 + -analytic 4.3732e+0 2.9568e-2 3.9818e+3 -8.6428e+0 6.2131e+1 # -Range: 0-300 -4.0000 Cl- + 1.0000 Ag+ = AgCl4--- - -llnl_gamma 4.0 - log_k +3.8050 - -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 +4 Cl- + Ag+ = AgCl4-3 + -llnl_gamma 4 + log_k 3.805 + -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 # Enthalpy of formation: -142.22 kcal/mol - -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005 + -analytic -1.6176e+1 2.9523e-2 0e+0 0e+0 9.9602e+5 # -Range: 0-300 -1.0000 F- + 1.0000 Ag+ = AgF - -llnl_gamma 3.0 - log_k -0.1668 - -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF +F- + Ag+ = AgF + -llnl_gamma 3 + log_k -0.1668 + -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF # Enthalpy of formation: -238.895 kJ/mol - -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001 + -analytic -6.6024e+1 -2.235e-2 1.9514e+3 2.6663e+1 3.316e+1 # -Range: 0-200 -1.0000 NO3- + 1.0000 Ag+ = AgNO3 - -llnl_gamma 3.0 - log_k -0.1979 - -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 +NO3- + Ag+ = AgNO3 + -llnl_gamma 3 + log_k -0.1979 + -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 # Enthalpy of formation: -23.09 kcal/mol - -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001 + -analytic 7.3866e+1 2.605e-2 -1.5923e+3 -3.0904e+1 -2.4868e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Al+++ = Al(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.595 - -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ +2 HAcetate + Al+3 = Al(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.595 + -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ # Enthalpy of formation: -372.08 kcal/mol - -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005 + -analytic -4.2528e+1 2.1431e-3 3.1658e+2 1.1585e+1 5.8604e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Al+++ = Al(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.5945 - -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ +2 H2O + Al+3 = Al(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -10.5945 + -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ # Enthalpy of formation: -241.825 kcal/mol - -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 + -analytic 4.4036e+1 2.0168e-2 -5.5455e+3 -1.6987e+1 -8.6545e+1 # -Range: 0-300 -2.0000 SO4-- + 1.0000 Al+++ = Al(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- +2 SO4-2 + Al+3 = Al(SO4)2- + -llnl_gamma 4 + log_k 4.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- # Enthalpy of formation: -0 kcal/mol - -28.0000 H2O + 13.0000 Al+++ = Al13O4(OH)24+7 +32.0000 H+ - -llnl_gamma 6.0 - log_k -98.73 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 + +28 H2O + 13 Al+3 = Al13O4(OH)24+7 + 32 H+ + -llnl_gamma 6 + log_k -98.73 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Al+++ = Al2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -7.6902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 + +2 H2O + 2 Al+3 = Al2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -7.6902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Al+++ = Al3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -13.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 + +4 H2O + 3 Al+3 = Al3(OH)4+5 + 4 H+ + -llnl_gamma 6 + log_k -13.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 # Enthalpy of formation: -0 kcal/mol - -1.0000 Al+++ + 1.0000 HAcetate = AlAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.6923 - -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 + +Al+3 + HAcetate = AlAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.6923 + -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 # Enthalpy of formation: -249.13 kcal/mol - -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005 + -analytic -1.9847e+1 2.0058e-3 -2.3653e+2 5.5454e+0 3.2362e+5 # -Range: 0-300 -1.0000 F- + 1.0000 Al+++ = AlF++ - -llnl_gamma 4.5 - log_k +7.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 +F- + Al+3 = AlF+2 + -llnl_gamma 4.5 + log_k 7 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Al+++ = AlF2+ - -llnl_gamma 4.0 - log_k +12.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ + +2 F- + Al+3 = AlF2+ + -llnl_gamma 4 + log_k 12.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Al+++ = AlF3 - -llnl_gamma 3.0 - log_k +16.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 + +3 F- + Al+3 = AlF3 + -llnl_gamma 3 + log_k 16.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 # Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Al+++ = AlF4- - -llnl_gamma 4.0 - log_k +19.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- + +4 F- + Al+3 = AlF4- + -llnl_gamma 4 + log_k 19.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++ = AlH2PO4++ - -llnl_gamma 4.5 - log_k +3.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 + +HPO4-2 + H+ + Al+3 = AlH2PO4+2 + -llnl_gamma 4.5 + log_k 3.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Al+++ = AlHPO4+ - -llnl_gamma 4.0 - log_k +7.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ + +HPO4-2 + Al+3 = AlHPO4+ + -llnl_gamma 4 + log_k 7.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Al+++ = AlO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -22.8833 - -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- + +2 H2O + Al+3 = AlO2- + 4 H+ + -llnl_gamma 4 + log_k -22.8833 + -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- # Enthalpy of formation: -222.079 kcal/mol - -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000 + -analytic 1.0803e+1 -3.4379e-3 -9.7391e+3 0e+0 0e+0 # -Range: 0-300 -1.0000 H2O + 1.0000 Al+++ = AlOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -4.9571 - -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 +H2O + Al+3 = AlOH+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 # Enthalpy of formation: -185.096 kcal/mol - -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001 + -analytic -2.6224e-1 8.8816e-3 -1.8686e+3 -4.3195e-1 -2.9158e+1 # -Range: 0-300 -1.0000 SO4-- + 1.0000 Al+++ = AlSO4+ - -llnl_gamma 4.0 - log_k +3.0100 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ +SO4-2 + Al+3 = AlSO4+ + -llnl_gamma 4 + log_k 3.01 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 Am+++ = Am(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.3868 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- + +2 HCO3- + Am+3 = Am(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.3868 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- # Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 Am+++ = Am(CO3)3--- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.8302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 + +3 HCO3- + Am+3 = Am(CO3)3-3 + 3 H+ + -llnl_gamma 4 + log_k -15.8302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 # Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 Am++++ = Am(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -12.409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 + +5 HCO3- + Am+4 = Am(CO3)5-6 + 5 H+ + -llnl_gamma 4 + log_k -12.409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Am+++ = Am(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -14.1145 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ + +2 H2O + Am+3 = Am(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -14.1145 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Am+++ = Am(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 + +3 H2O + Am+3 = Am(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -25.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Am+++ = Am(SO4)2- - -llnl_gamma 4.0 - log_k +5.2407 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- + +2 SO4-2 + Am+3 = Am(SO4)2- + -llnl_gamma 4 + log_k 5.2407 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Am+++ = AmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.5434 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ + +HCO3- + Am+3 = AmCO3+ + H+ + -llnl_gamma 4 + log_k -2.5434 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Cl- + 1.0000 Am+++ = AmCl++ - -llnl_gamma 4.5 - log_k +1.0374 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 + +Cl- + Am+3 = AmCl+2 + -llnl_gamma 4.5 + log_k 1.0374 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 F- + 1.0000 Am+++ = AmF++ - -llnl_gamma 4.5 - log_k +3.3601 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 + +F- + Am+3 = AmF+2 + -llnl_gamma 4.5 + log_k 3.3601 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Am+++ = AmF2+ - -llnl_gamma 4.0 - log_k +5.7204 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ + +2 F- + Am+3 = AmF2+ + -llnl_gamma 4 + log_k 5.7204 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++ = AmH2PO4++ - -llnl_gamma 4.5 - log_k +11.4119 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 + +HPO4-2 + H+ + Am+3 = AmH2PO4+2 + -llnl_gamma 4.5 + log_k 11.4119 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 N3- + 1.0000 Am+++ = AmN3++ - -llnl_gamma 4.5 - log_k +1.6699 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 + +N3- + Am+3 = AmN3+2 + -llnl_gamma 4.5 + log_k 1.6699 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Am+++ = AmNO3++ - -llnl_gamma 4.5 - log_k +1.3104 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 + +NO3- + Am+3 = AmNO3+2 + -llnl_gamma 4.5 + log_k 1.3104 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Am+++ = AmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -6.4072 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 + +H2O + Am+3 = AmOH+2 + H+ + -llnl_gamma 4.5 + log_k -6.4072 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Am+++ = AmSO4+ - -llnl_gamma 4.0 - log_k +3.7703 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ + +SO4-2 + Am+3 = AmSO4+ + -llnl_gamma 4 + log_k 3.7703 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO3- + 1.0000 H+ = As(OH)3 - -llnl_gamma 3.0 - log_k +9.2048 - -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 + +H2AsO3- + H+ = As(OH)3 + -llnl_gamma 3 + log_k 9.2048 + -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 # Enthalpy of formation: -742.2 kJ/mol - -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001 + -analytic 1.302e+2 4.7513e-2 -1.1999e+3 -5.2993e+1 -2.0422e+1 # -Range: 0-200 -1.0000 H2AsO3- = AsO2- +1.0000 H2O - -llnl_gamma 4.0 - log_k 0.0111 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- +H2AsO3- = AsO2- + H2O + -llnl_gamma 4 + log_k 0.0111 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- # Enthalpy of formation: -0 kcal/mol - -analytic -2.1509e+001 -1.7680e-002 -1.9261e+001 1.0841e+001 -2.9404e-001 + -analytic -2.1509e+1 -1.768e-2 -1.9261e+1 1.0841e+1 -2.9404e-1 # -Range: 0-300 -1.0000 H2AsO3- = AsO2OH-- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.0171 - -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 +H2AsO3- = AsO2OH-2 + H+ + -llnl_gamma 4 + log_k -11.0171 + -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 # Enthalpy of formation: -164.742 kcal/mol - -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002 + -analytic 1.4309e+2 1.862e-2 -6.8596e+3 -5.5222e+1 -1.0708e+2 # -Range: 0-300 -1.0000 H2AsO4- + 1.0000 F- = AsO3F-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +40.2451 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 +H2AsO4- + F- = AsO3F-2 + H2O + -llnl_gamma 4 + log_k 40.2451 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO4- = AsO4--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.3604 - -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 + +H2AsO4- = AsO4-3 + 2 H+ + -llnl_gamma 4 + log_k -18.3604 + -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 # Enthalpy of formation: -888.14 kJ/mol - -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005 + -analytic -2.4979e+1 -1.2761e-2 2.8369e+3 3.4878e+0 -6.8736e+5 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Au+ = Au(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.0013 - -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2- +2 HAcetate + Au+ = Au(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.0013 + -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2- # Enthalpy of formation: -186.75 kcal/mol - -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002 + -analytic -2.2338e+2 -4.6312e-2 7.0942e+3 8.2606e+1 1.1076e+2 # -Range: 0-300 -1.0000 Au+ + 1.0000 HAcetate = AuAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.3174 - -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate +Au+ + HAcetate = AuAcetate + H+ + -llnl_gamma 3 + log_k -4.3174 + -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate # Enthalpy of formation: -68.31 kcal/mol - -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005 + -analytic -1.1812e+0 -4.112e-3 -1.4752e+3 4.5665e-1 1.7019e+5 # -Range: 0-300 -2.0000 B(OH)3 = B2O(OH)5- +1.0000 H+ - -llnl_gamma 4.0 - log_k -18.6851 - -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- +2 B(OH)3 = B2O(OH)5- + H+ + -llnl_gamma 4 + log_k -18.6851 + -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3 = BF2(OH)2- +1.0000 H2O - -llnl_gamma 4.0 - log_k +6.6174 - -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- + +2 F- + H+ + B(OH)3 = BF2(OH)2- + H2O + -llnl_gamma 4 + log_k 6.6174 + -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3 = BF3OH- +2.0000 H2O - -llnl_gamma 4.0 - log_k +13.1908 - -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- + +3 F- + 2 H+ + B(OH)3 = BF3OH- + 2 H2O + -llnl_gamma 4 + log_k 13.1908 + -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- # Enthalpy of formation: -403.317 kcal/mol - -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002 + -analytic 3.3411e+2 -3.7303e-2 -8.6507e+3 -1.1345e+2 -1.3508e+2 # -Range: 0-300 -4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3 = BF4- +3.0000 H2O - -llnl_gamma 4.0 - log_k +18.0049 - -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- +4 F- + 3 H+ + B(OH)3 = BF4- + 3 H2O + -llnl_gamma 4 + log_k 18.0049 + -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- # Enthalpy of formation: -376.4 kcal/mol - -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001 + -analytic 2.5491e+2 1.0443e-1 -3.3332e+3 -1.0378e+2 -5.2087e+1 # -Range: 0-300 -1.0000 B(OH)3 = BO2- +1.0000 H+ +1.0000 H2O - -llnl_gamma 4.0 - log_k -9.2449 - -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4 + log_k -9.2449 + -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- # Enthalpy of formation: -184.6 kcal/mol - -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001 + -analytic -1.05e+2 -3.3447e-2 1.4706e+3 4.0724e+1 2.2978e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ba++ = Ba(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -8.0118 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2 +2 HAcetate + Ba+2 = Ba(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -8.0118 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2 # Enthalpy of formation: -358.01 kcal/mol - -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005 + -analytic -1.4566e+1 3.1394e-4 -3.9564e+3 5.1906e+0 6.1407e+5 # -Range: 0-300 -1.0000 O_phthalate-2 + 1.0000 Ba++ = Ba(O_phthalate) - -llnl_gamma 3.0 - log_k +2.3300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) +O_phthalate-2 + Ba+2 = Ba(O_phthalate) + -llnl_gamma 3 + log_k 2.33 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3 = BaB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.8012 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ + +H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ + -llnl_gamma 4 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ba++ + 1.0000 HAcetate = BaAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7677 - -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+ + +Ba+2 + HAcetate = BaAcetate+ + H+ + -llnl_gamma 4 + log_k -3.7677 + -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+ # Enthalpy of formation: -242.85 kcal/mol - -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005 + -analytic -1.5623e+1 2.9282e-3 -3.9534e+2 4.3959e+0 1.2829e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ba++ = BaCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.6834 - -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +HCO3- + Ba+2 = BaCO3 + H+ + -llnl_gamma 3 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 # Enthalpy of formation: -285.85 kcal/mol - -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 + -analytic 2.1878e+2 5.2368e-2 -8.2472e+3 -8.6644e+1 -1.2875e+2 # -Range: 0-300 -1.0000 Cl- + 1.0000 Ba++ = BaCl+ - -llnl_gamma 4.0 - log_k -0.4977 - -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +Cl- + Ba+2 = BaCl+ + -llnl_gamma 4 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ # Enthalpy of formation: -165.77 kcal/mol - -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 + -analytic 1.1016e+2 4.2325e-2 -2.8039e+3 -4.601e+1 -4.3785e+1 # -Range: 0-300 -1.0000 F- + 1.0000 Ba++ = BaF+ - -llnl_gamma 4.0 - log_k -0.1833 - -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +F- + Ba+2 = BaF+ + -llnl_gamma 4 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ # Enthalpy of formation: -206.51 kcal/mol - -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 + -analytic 1.0349e+2 4.0336e-2 -2.5195e+3 -4.3334e+1 -3.9346e+1 # -Range: 0-300 -1.0000 NO3- + 1.0000 Ba++ = BaNO3+ - -llnl_gamma 4.0 - log_k +0.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +NO3- + Ba+2 = BaNO3+ + -llnl_gamma 4 + log_k 0.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ba++ = BaOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -13.47 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ + +H2O + Ba+2 = BaOH+ + H+ + -llnl_gamma 4 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Be++ = Be(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.8023 - -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2 + +2 HAcetate + Be+2 = Be(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -6.8023 + -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2 # Enthalpy of formation: -336.23 kcal/mol - -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005 + -analytic -3.5242e+1 5.1285e-3 -4.8914e+2 8.2862e+0 7.1774e+5 # -Range: 0-300 -1.0000 Be++ + 1.0000 HAcetate = BeAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.1079 - -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+ +Be+2 + HAcetate = BeAcetate+ + H+ + -llnl_gamma 4 + log_k -3.1079 + -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+ # Enthalpy of formation: -213.04 kcal/mol - -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005 + -analytic -1.9418e+1 5.2172e-4 -8.5071e+1 5.2755e+0 3.0215e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Be++ = BeO2-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.161 - -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 +2 H2O + Be+2 = BeO2-2 + 4 H+ + -llnl_gamma 4 + log_k -32.161 + -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 # Enthalpy of formation: -189 kcal/mol - -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002 + -analytic 7.086e+0 -3.8474e-2 -1.14e+4 4.2138e+0 -1.7789e+2 # -Range: 0-300 -2.0000 H+ + 2.0000 Br- + 0.5000 O2 = Br2 +1.0000 H2O - -llnl_gamma 3.0 - log_k +5.6834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 +2 H+ + 2 Br- + 0.5 O2 = Br2 + H2O + -llnl_gamma 3 + log_k 5.6834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 H+ = CO2 +1.0000 H2O + +HCO3- + H+ = CO2 + H2O -CO2_llnl_gamma - log_k +6.3447 - -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 + log_k 6.3447 + -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 # Enthalpy of formation: -98.9 kcal/mol - -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001 + -analytic -1.0534e+1 2.1746e-2 2.5216e+3 7.9125e-1 3.9351e+1 # -Range: 0-300 -1.0000 HCO3- = CO3-- +1.0000 H+ - -llnl_gamma 4.5 - log_k -10.3288 - -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 # Enthalpy of formation: -161.385 kcal/mol - -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000 + -analytic -6.9958e+1 -3.3526e-2 -7.0846e+1 2.8224e+1 -1.0849e+0 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ca++ = Ca(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.3814 - -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2 +2 HAcetate + Ca+2 = Ca(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.3814 + -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2 # Enthalpy of formation: -362.65 kcal/mol - -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005 + -analytic -1.032e+1 4.0012e-3 -3.6281e+3 2.4421e+0 7.0175e+5 # -Range: 0-300 -1.0000 O_phthalate-2 + 1.0000 Ca++ = Ca(O_phthalate) - -llnl_gamma 3.0 - log_k +2.4200 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) +O_phthalate-2 + Ca+2 = Ca(O_phthalate) + -llnl_gamma 3 + log_k 2.42 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3 = CaB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.4222 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ + +H2O + Ca+2 + B(OH)3 = CaB(OH)4+ + H+ + -llnl_gamma 4 + log_k -7.4222 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ca++ + 1.0000 HAcetate = CaAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8263 - -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+ + +Ca+2 + HAcetate = CaAcetate+ + H+ + -llnl_gamma 4 + log_k -3.8263 + -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+ # Enthalpy of formation: -245.62 kcal/mol - -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005 + -analytic -8.8826e+0 3.1672e-3 -1.0764e+3 2.0526e+0 2.3599e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ca++ = CaCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.0017 - -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3 + log_k -7.0017 + -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 # Enthalpy of formation: -287.39 kcal/mol - -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002 + -analytic 2.3045e+2 5.535e-2 -8.5056e+3 -9.1096e+1 -1.3279e+2 # -Range: 0-300 -1.0000 Cl- + 1.0000 Ca++ = CaCl+ - -llnl_gamma 4.0 - log_k -0.6956 - -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4 + log_k -0.6956 + -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ # Enthalpy of formation: -169.25 kcal/mol - -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001 + -analytic 8.1498e+1 3.8387e-2 -1.3763e+3 -3.5968e+1 -2.1501e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ca++ = CaCl2 - -llnl_gamma 3.0 - log_k -0.6436 - -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3 + log_k -0.6436 + -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 # Enthalpy of formation: -211.06 kcal/mol - -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001 + -analytic 1.8178e+2 7.691e-2 -3.1088e+3 -7.876e+1 -4.8563e+1 # -Range: 0-300 -1.0000 F- + 1.0000 Ca++ = CaF+ - -llnl_gamma 4.0 - log_k +0.6817 - -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ +F- + Ca+2 = CaF+ + -llnl_gamma 4 + log_k 0.6817 + -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ # Enthalpy of formation: -208.6 kcal/mol - -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001 + -analytic 7.8058e+1 3.8276e-2 -1.3289e+3 -3.4071e+1 -2.0759e+1 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++ = CaH2PO4+ - -llnl_gamma 4.0 - log_k +1.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ +HPO4-2 + H+ + Ca+2 = CaH2PO4+ + -llnl_gamma 4 + log_k 1.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Ca++ = CaHCO3+ - -llnl_gamma 4.0 - log_k +1.0467 - -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ + +HCO3- + Ca+2 = CaHCO3+ + -llnl_gamma 4 + log_k 1.0467 + -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ # Enthalpy of formation: -294.35 kcal/mol - -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 + -analytic 5.5985e+1 3.4639e-2 -3.6972e+2 -2.5864e+1 -5.7859e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Ca++ = CaHPO4 - -llnl_gamma 3.0 - log_k +2.7400 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 +HPO4-2 + Ca+2 = CaHPO4 + -llnl_gamma 3 + log_k 2.74 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Ca++ = CaNO3+ - -llnl_gamma 4.0 - log_k +0.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ + +NO3- + Ca+2 = CaNO3+ + -llnl_gamma 4 + log_k 0.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ca++ = CaOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -12.85 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ + +H2O + Ca+2 = CaOH+ + H+ + -llnl_gamma 4 + log_k -12.85 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ca++ = CaP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.0537 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 + +2 HPO4-2 + Ca+2 = CaP2O7-2 + H2O + -llnl_gamma 4 + log_k 3.0537 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Ca++ = CaPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.8618 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- + +HPO4-2 + Ca+2 = CaPO4- + H+ + -llnl_gamma 4 + log_k -5.8618 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ca++ = CaSO4 - -llnl_gamma 3.0 - log_k +2.1111 - -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3 + log_k 2.1111 + -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 # Enthalpy of formation: -345.9 kcal/mol - -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002 + -analytic 2.8618e+2 8.4084e-2 -7.688e+3 -1.1449e+2 -1.2005e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.3625 - -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2 +2 HAcetate + Cd+2 = Cd(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -6.3625 + -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2 # Enthalpy of formation: -254.52 kcal/mol - -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005 + -analytic -1.9344e+1 2.5894e-3 -3.2847e+3 5.8489e+0 7.8041e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.8558 - -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3- +3 HAcetate + Cd+2 = Cd(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -10.8558 + -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3- # Enthalpy of formation: -376.01 kcal/mol - -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006 + -analytic 4.829e+1 -3.4317e-3 -1.5122e+4 -1.3203e+1 2.2479e+6 # -Range: 0-300 -4.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -16.9163 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2 +4 HAcetate + Cd+2 = Cd(Acetate)4-2 + 4 H+ + -llnl_gamma 4 + log_k -16.9163 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2 # Enthalpy of formation: -0 kcal/mol - - 2.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)2 - -llnl_gamma 3.0 - log_k +10.3551 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 - # Enthalpy of formation: -0 kcal/mol - - 3.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)3- - -llnl_gamma 4.0 - log_k +14.8191 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- - # Enthalpy of formation: -0 kcal/mol - - 4.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)4-- - -llnl_gamma 4.0 - log_k +18.2670 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 - # Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 Cd++ = Cd(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -14.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 + 2 Cyanide- + Cd+2 = Cd(Cyanide)2 + -llnl_gamma 3 + log_k 10.3551 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 + # Enthalpy of formation: -0 kcal/mol + + 3 Cyanide- + Cd+2 = Cd(Cyanide)3- + -llnl_gamma 4 + log_k 14.8191 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- + # Enthalpy of formation: -0 kcal/mol + + 4 Cyanide- + Cd+2 = Cd(Cyanide)4-2 + -llnl_gamma 4 + log_k 18.267 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 + # Enthalpy of formation: -0 kcal/mol + + +2 HCO3- + Cd+2 = Cd(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -14.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 N3- + 1.0000 Cd++ = Cd(N3)2 - -llnl_gamma 0.0 - log_k +2.4606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 + +2 N3- + Cd+2 = Cd(N3)2 + -llnl_gamma 0 + log_k 2.4606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 N3- + 1.0000 Cd++ = Cd(N3)3- - -llnl_gamma 4.0 - log_k +3.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- + +3 N3- + Cd+2 = Cd(N3)3- + -llnl_gamma 4 + log_k 3.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 N3- + 1.0000 Cd++ = Cd(N3)4-- - -llnl_gamma 4.0 - log_k +3.4942 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 + +4 N3- + Cd+2 = Cd(N3)4-2 + -llnl_gamma 4 + log_k 3.4942 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 NH3 + 1.0000 Cd++ = Cd(NH3)++ - -llnl_gamma 4.5 - log_k +2.5295 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 + +NH3 + Cd+2 = Cd(NH3)+2 + -llnl_gamma 4.5 + log_k 2.5295 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Cd++ = Cd(NH3)2++ - -llnl_gamma 4.5 - log_k +4.8760 - -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 + +2 NH3 + Cd+2 = Cd(NH3)2+2 + -llnl_gamma 4.5 + log_k 4.876 + -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 # Enthalpy of formation: -266.225 kJ/mol - -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001 + -analytic 1.0738e+2 1.6071e-3 -3.2536e+3 -3.7202e+1 -5.0801e+1 # -Range: 0-300 -4.0000 NH3 + 1.0000 Cd++ = Cd(NH3)4++ - -llnl_gamma 4.5 - log_k +7.2914 - -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 +4 NH3 + Cd+2 = Cd(NH3)4+2 + -llnl_gamma 4.5 + log_k 7.2914 + -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 # Enthalpy of formation: -450.314 kJ/mol - -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001 + -analytic 1.567e+2 -9.4949e-3 -5.0986e+3 -5.2316e+1 -7.9603e+1 # -Range: 0-300 -2.0000 H2O + 1.0000 Cd++ = Cd(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -20.3402 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 +2 H2O + Cd+2 = Cd(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -20.3402 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Cd++ = Cd(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -33.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- + +3 H2O + Cd+2 = Cd(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -33.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Cd++ = Cd(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -47.3303 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 + +4 H2O + Cd+2 = Cd(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -47.3303 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++ = Cd(OH)Cl +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.4328 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl + +H2O + Cl- + Cd+2 = Cd(OH)Cl + H+ + -llnl_gamma 3 + log_k -7.4328 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl # Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.8649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 + +2 Thiocyanate- + Cd+2 = Cd(Thiocyanate)2 + -llnl_gamma 3 + log_k 1.8649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)3- - -llnl_gamma 4.0 - log_k +1.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- + +3 Thiocyanate- + Cd+2 = Cd(Thiocyanate)3- + -llnl_gamma 4 + log_k 1.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- # Enthalpy of formation: -0 kcal/mol - -2.0000 Cd++ + 1.0000 H2O = Cd2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -9.3851 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 + +2 Cd+2 + H2O = Cd2OH+3 + H+ + -llnl_gamma 5 + log_k -9.3851 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 4.0000 Cd++ = Cd4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -362.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 + +4 H2O + 4 Cd+2 = Cd4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -362.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cd++ + 1.0000 Br- = CdBr+ - -llnl_gamma 4.0 - log_k +2.1424 - -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ + +Cd+2 + Br- = CdBr+ + -llnl_gamma 4 + log_k 2.1424 + -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ # Enthalpy of formation: -200.757 kJ/mol - -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001 + -analytic 1.4922e+2 5.0059e-2 -3.3035e+3 -6.0984e+1 -5.1593e+1 # -Range: 0-300 -2.0000 Br- + 1.0000 Cd++ = CdBr2 - -llnl_gamma 3.0 - log_k +2.8614 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 +2 Br- + Cd+2 = CdBr2 + -llnl_gamma 3 + log_k 2.8614 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Cd++ = CdBr3- - -llnl_gamma 4.0 - log_k +3.0968 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- + +3 Br- + Cd+2 = CdBr3- + -llnl_gamma 4 + log_k 3.0968 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- # Enthalpy of formation: -0 kcal/mol - -1.0000 Cd++ + 1.0000 HAcetate = CdAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.8294 - -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+ + +Cd+2 + HAcetate = CdAcetate+ + H+ + -llnl_gamma 4 + log_k -2.8294 + -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+ # Enthalpy of formation: -135.92 kcal/mol - -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005 + -analytic -8.8425e+0 1.7178e-3 -1.1758e+3 2.4435e+0 3.0321e+5 # -Range: 0-300 -1.0000 Cd++ + 1.0000 Cyanide- = CdCyanide+ - -llnl_gamma 4.0 - log_k +5.3129 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ +Cd+2 + Cyanide- = CdCyanide+ + -llnl_gamma 4 + log_k 5.3129 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Cd++ = CdCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.3288 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 + +HCO3- + Cd+2 = CdCO3 + H+ + -llnl_gamma 3 + log_k -7.3288 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cl- + 1.0000 Cd++ = CdCl+ - -llnl_gamma 4.0 - log_k +2.7059 - -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ + +Cl- + Cd+2 = CdCl+ + -llnl_gamma 4 + log_k 2.7059 + -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ # Enthalpy of formation: -240.639 kJ/mol -2.0000 Cl- + 1.0000 Cd++ = CdCl2 - -llnl_gamma 3.0 - log_k +3.3384 - -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 +2 Cl- + Cd+2 = CdCl2 + -llnl_gamma 3 + log_k 3.3384 + -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 # Enthalpy of formation: -404.931 kJ/mol - -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001 + -analytic 1.4052e+2 4.9221e-2 -3.2625e+3 -5.6946e+1 -5.5451e+1 # -Range: 0-200 -3.0000 Cl- + 1.0000 Cd++ = CdCl3- - -llnl_gamma 4.0 - log_k +2.7112 - -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- +3 Cl- + Cd+2 = CdCl3- + -llnl_gamma 4 + log_k 2.7112 + -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- # Enthalpy of formation: -561.198 kJ/mol - -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002 + -analytic 3.5108e+2 1.0219e-1 -9.9103e+3 -1.3965e+2 -1.5474e+2 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Cd++ = CdHCO3+ - -llnl_gamma 4.0 - log_k +1.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ +HCO3- + Cd+2 = CdHCO3+ + -llnl_gamma 4 + log_k 1.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 I- + 1.0000 Cd++ = CdI+ - -llnl_gamma 4.0 - log_k +2.0710 - -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ + +I- + Cd+2 = CdI+ + -llnl_gamma 4 + log_k 2.071 + -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ # Enthalpy of formation: -141.826 kJ/mol - -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001 + -analytic 1.5019e+2 5.032e-2 -3.081e+3 -6.1738e+1 -4.812e+1 # -Range: 0-300 -2.0000 I- + 1.0000 Cd++ = CdI2 - -llnl_gamma 3.0 - log_k +3.4685 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 +2 I- + Cd+2 = CdI2 + -llnl_gamma 3 + log_k 3.4685 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 # Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Cd++ = CdI3- - -llnl_gamma 4.0 - log_k +4.5506 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- + +3 I- + Cd+2 = CdI3- + -llnl_gamma 4 + log_k 4.5506 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- # Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Cd++ = CdI4-- - -llnl_gamma 4.0 - log_k +5.3524 - -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 + +4 I- + Cd+2 = CdI4-2 + -llnl_gamma 4 + log_k 5.3524 + -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 # Enthalpy of formation: -342.364 kJ/mol - -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002 + -analytic 4.3154e+2 1.4257e-1 -8.4464e+3 -1.7795e+2 -1.3193e+2 # -Range: 0-300 -1.0000 N3- + 1.0000 Cd++ = CdN3+ - -llnl_gamma 4.0 - log_k +1.4970 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ +N3- + Cd+2 = CdN3+ + -llnl_gamma 4 + log_k 1.497 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Cd++ = CdNO2+ - -llnl_gamma 4.0 - log_k +2.3700 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ + +NO2- + Cd+2 = CdNO2+ + -llnl_gamma 4 + log_k 2.37 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cd++ = CdOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -10.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ + +H2O + Cd+2 = CdOH+ + H+ + -llnl_gamma 4 + log_k -10.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Cd++ = CdP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +4.8094 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 + +2 HPO4-2 + Cd+2 = CdP2O7-2 + H2O + -llnl_gamma 4 + log_k 4.8094 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Thiocyanate- + 1.0000 Cd++ = CdThiocyanate+ - -llnl_gamma 4.0 - log_k +1.3218 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ + +Thiocyanate- + Cd+2 = CdThiocyanate+ + -llnl_gamma 4 + log_k 1.3218 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Cd++ = CdSO4 - -llnl_gamma 3.0 - log_k +0.0028 - -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 + +SO4-2 + Cd+2 = CdSO4 + -llnl_gamma 3 + log_k 0.0028 + -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 # Enthalpy of formation: -985.295 kJ/mol - -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000 + -analytic -8.9926e+0 -1.9109e-3 2.7454e+2 3.4949e+0 4.6651e+0 # -Range: 0-200 -1.0000 SeO4-- + 1.0000 Cd++ = CdSeO4 - -llnl_gamma 3.0 - log_k +2.2700 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 +SeO4-2 + Cd+2 = CdSeO4 + -llnl_gamma 3 + log_k 2.27 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Ce+++ = Ce(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.8159 - -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+ + +2 HAcetate + Ce+3 = Ce(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.8159 + -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+ # Enthalpy of formation: -405.09 kcal/mol - -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005 + -analytic -3.4653e+1 2.0716e-4 -6.34e+2 1.0678e+1 4.8922e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Ce+++ = Ce(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.151 - -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3 +3 HAcetate + Ce+3 = Ce(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.151 + -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3 # Enthalpy of formation: -524.96 kcal/mol - -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005 + -analytic -2.3361e+1 2.3896e-3 -1.8035e+3 5.0888e+0 7.1021e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Ce+++ = Ce(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +2 HCO3- + Ce+3 = Ce(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ce+++ = Ce(HPO4)2- - -llnl_gamma 4.0 - log_k +8.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- + +2 HPO4-2 + Ce+3 = Ce(HPO4)2- + -llnl_gamma 4 + log_k 8.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Ce++++ = Ce(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +2.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 + +2 H2O + Ce+4 = Ce(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k 2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ce+++ = Ce(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 + +2 HPO4-2 + Ce+3 = Ce(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Ce++++ = Ce2(OH)2+6 +2.0000 H+ - -llnl_gamma 6.0 - log_k +3.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 + +2 H2O + 2 Ce+4 = Ce2(OH)2+6 + 2 H+ + -llnl_gamma 6 + log_k 3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 # Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 3.0000 Ce+++ = Ce3(OH)5++++ +5.0000 H+ - -llnl_gamma 5.5 - log_k -33.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 + +5 H2O + 3 Ce+3 = Ce3(OH)5+4 + 5 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Ce+++ + 1.0000 Br- = CeBr++ - -llnl_gamma 4.5 - log_k +0.3797 - -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 + +Ce+3 + Br- = CeBr+2 + -llnl_gamma 4.5 + log_k 0.3797 + -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 # Enthalpy of formation: -195.709 kcal/mol - -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001 + -analytic 7.579e+1 3.604e-2 -1.2647e+3 -3.3094e+1 -1.9757e+1 # -Range: 0-300 -1.0000 Ce+++ + 1.0000 HAcetate = CeAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0304 - -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2 +Ce+3 + HAcetate = CeAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.0304 + -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2 # Enthalpy of formation: -286.39 kcal/mol - -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005 + -analytic -1.608e+1 6.6239e-4 -6.0721e+2 5.0845e+0 2.9512e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ce+++ = CeCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.9284 - -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +HCO3- + Ce+3 = CeCO3+ + H+ + -llnl_gamma 4 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ # Enthalpy of formation: -309.988 kcal/mol - -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 + -analytic 2.3292e+2 5.3153e-2 -7.118e+3 -9.2061e+1 -1.1114e+2 # -Range: 0-300 -1.0000 Cl- + 1.0000 Ce+++ = CeCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +Cl- + Ce+3 = CeCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 # Enthalpy of formation: -203.8 kcal/mol - -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 + -analytic 8.3534e+1 3.8166e-2 -2.0058e+3 -3.5504e+1 -3.1324e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ce+++ = CeCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +2 Cl- + Ce+3 = CeCl2+ + -llnl_gamma 4 + log_k 0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ # Enthalpy of formation: -242.3 kcal/mol - -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 + -analytic 2.3011e+2 8.1428e-2 -6.1292e+3 -9.4468e+1 -9.5708e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Ce+++ = CeCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +3 Cl- + Ce+3 = CeCl3 + -llnl_gamma 3 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 # Enthalpy of formation: -283.5 kcal/mol - -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 + -analytic 4.4073e+2 1.2994e-1 -1.2308e+4 -1.7722e+2 -1.9218e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Ce+++ = CeCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +4 Cl- + Ce+3 = CeCl4- + -llnl_gamma 4 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- # Enthalpy of formation: -327.6 kcal/mol - -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 + -analytic 5.223e+2 1.349e-1 -1.4859e+4 -2.0747e+2 -2.3201e+2 # -Range: 0-300 -1.0000 ClO4- + 1.0000 Ce+++ = CeClO4++ - -llnl_gamma 4.5 - log_k +1.9102 - -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +ClO4- + Ce+3 = CeClO4+2 + -llnl_gamma 4.5 + log_k 1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 # Enthalpy of formation: -210.026 kcal/mol - -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 + -analytic -1.3609e+1 1.8115e-2 3.9869e+3 -1.3033e+0 6.2215e+1 # -Range: 0-300 -1.0000 F- + 1.0000 Ce+++ = CeF++ - -llnl_gamma 4.5 - log_k +4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +F- + Ce+3 = CeF+2 + -llnl_gamma 4.5 + log_k 4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 # Enthalpy of formation: -242 kcal/mol - -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 + -analytic 1.0303e+2 4.173e-2 -2.8424e+3 -4.1094e+1 -4.4383e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Ce+++ = CeF2+ - -llnl_gamma 4.0 - log_k +7.2714 - -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +2 F- + Ce+3 = CeF2+ + -llnl_gamma 4 + log_k 7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ # Enthalpy of formation: -324.1 kcal/mol - -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 + -analytic 2.5063e+2 8.5224e-2 -6.2219e+3 -1.0017e+2 -9.716e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Ce+++ = CeF3 - -llnl_gamma 3.0 - log_k +9.5144 - -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +3 F- + Ce+3 = CeF3 + -llnl_gamma 3 + log_k 9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 # Enthalpy of formation: -409.3 kcal/mol - -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 + -analytic 4.6919e+2 1.3664e-1 -1.1745e+4 -1.8629e+2 -1.834e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Ce+++ = CeF4- - -llnl_gamma 4.0 - log_k +11.3909 - -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +4 F- + Ce+3 = CeF4- + -llnl_gamma 4 + log_k 11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- # Enthalpy of formation: -498.9 kcal/mol - -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 + -analytic 5.3522e+2 1.3856e-1 -1.2722e+4 -2.1112e+2 -1.9868e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++ = CeH2PO4++ - -llnl_gamma 4.5 - log_k +9.6684 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +HPO4-2 + H+ + Ce+3 = CeH2PO4+2 + -llnl_gamma 4.5 + log_k 9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 # Enthalpy of formation: -480.1 kcal/mol - -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 + -analytic 1.1338e+2 6.3771e-2 5.2908e+1 -4.9649e+1 7.9189e-1 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ce+++ = CeHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +HCO3- + Ce+3 = CeHCO3+2 + -llnl_gamma 4.5 + log_k 1.919 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 # Enthalpy of formation: -330.2 kcal/mol - -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 + -analytic 4.4441e+1 3.2077e-2 -3.0714e+2 -2.0622e+1 -4.806e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Ce+++ = CeHPO4+ - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +HPO4-2 + Ce+3 = CeHPO4+ + -llnl_gamma 4 + log_k 5.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 IO3- + 1.0000 Ce+++ = CeIO3++ - -llnl_gamma 4.5 - log_k +1.9000 - -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 + +IO3- + Ce+3 = CeIO3+2 + -llnl_gamma 4.5 + log_k 1.9 + -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 # Enthalpy of formation: -225.358 kcal/mol - -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001 + -analytic 3.3756e+1 2.8528e-2 1.2847e+3 -1.8042e+1 2.0036e+1 # -Range: 0-300 -1.0000 NO3- + 1.0000 Ce+++ = CeNO3++ - -llnl_gamma 4.5 - log_k +1.3143 - -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +NO3- + Ce+3 = CeNO3+2 + -llnl_gamma 4.5 + log_k 1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 # Enthalpy of formation: -223.2 kcal/mol - -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 + -analytic 2.2772e+1 2.5931e-2 1.995e+3 -1.449e+1 3.1124e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Ce+++ = CeO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.4103 - -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +H2O + Ce+3 = CeO+ + 2 H+ + -llnl_gamma 4 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ # Enthalpy of formation: -208.9 kcal/mol - -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 + -analytic 1.9881e+2 3.1302e-2 -1.4331e+4 -7.1323e+1 -2.2368e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Ce+++ = CeO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -38.758 - -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +2 H2O + Ce+3 = CeO2- + 4 H+ + -llnl_gamma 4 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- # Enthalpy of formation: -230.3 kcal/mol - -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 + -analytic 1.0059e+2 3.4824e-3 -1.5873e+4 -3.3056e+1 -4.7656e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Ce+++ = CeO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.1503 - -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +2 H2O + Ce+3 = CeO2H + 3 H+ + -llnl_gamma 3 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H # Enthalpy of formation: -249.5 kcal/mol - -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 + -analytic 3.565e+2 4.6708e-2 -2.432e+4 -1.2731e+2 -3.7959e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Ce+++ = CeOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.4206 - -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +H2O + Ce+3 = CeOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 # Enthalpy of formation: -218.2 kcal/mol - -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 + -analytic 7.5809e+1 1.2863e-2 -6.7244e+3 -2.6473e+1 -1.0495e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Ce++++ = CeOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +3.2049 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +H2O + Ce+4 = CeOH+3 + H+ + -llnl_gamma 5 + log_k 3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Ce+++ = CePO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.9718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 + +HPO4-2 + Ce+3 = CePO4 + H+ + -llnl_gamma 3 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ce+++ = CeSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ + +SO4-2 + Ce+3 = CeSO4+ + -llnl_gamma 4 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ # Enthalpy of formation: -380.2 kcal/mol - -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 + -analytic 3.0156e+2 8.5149e-2 -1.1025e+4 -1.1866e+2 -1.7213e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Co++ = Co(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1468 - -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2 +2 HAcetate + Co+2 = Co(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.1468 + -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2 # Enthalpy of formation: -251.46 kcal/mol - -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005 + -analytic -2.0661e+1 2.9014e-3 -2.2146e+3 5.1702e+0 6.4968e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Co++ = Co(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.281 - -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3- +3 HAcetate + Co+2 = Co(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -11.281 + -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3- # Enthalpy of formation: -373.73 kcal/mol - -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006 + -analytic 6.3384e+1 -4.0669e-3 -1.4715e+4 -1.9518e+1 2.1524e+6 # -Range: 0-300 -2.0000 HS- + 1.0000 Co++ = Co(HS)2 - -llnl_gamma 3.0 - log_k +9.0306 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 +2 HS- + Co+2 = Co(HS)2 + -llnl_gamma 3 + log_k 9.0306 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Co++ = Co(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -18.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 + +2 H2O + Co+2 = Co(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -18.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Co++ = Co(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -45.7803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 + +4 H2O + Co+2 = Co(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -45.7803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 2.0000 Co++ = Co2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -11.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 + +H2O + 2 Co+2 = Co2OH+3 + H+ + -llnl_gamma 5 + log_k -11.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 4.0000 Co++ = Co4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -30.3803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 + +4 H2O + 4 Co+2 = Co4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -30.3803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Co++ = CoBr2 - -llnl_gamma 3.0 - log_k -0.0358 - -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 + +2 Br- + Co+2 = CoBr2 + -llnl_gamma 3 + log_k -0.0358 + -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 # Enthalpy of formation: -301.73 kJ/mol - -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000 + -analytic 5.8731e+0 8.0908e-4 -1.8986e+2 -2.2295e+0 -3.2261e+0 # -Range: 0-200 -1.0000 Co++ + 1.0000 HAcetate = CoAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.2985 - -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+ +Co+2 + HAcetate = CoAcetate+ + H+ + -llnl_gamma 4 + log_k -3.2985 + -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+ # Enthalpy of formation: -132.08 kcal/mol - -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005 + -analytic -5.4858e+0 1.9147e-3 -1.1292e+3 9.0555e-1 2.8223e+5 # -Range: 0-300 -1.0000 Co++ + 1.0000 Cl- = CoCl+ - -llnl_gamma 4.0 - log_k +0.1547 - -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ +Co+2 + Cl- = CoCl+ + -llnl_gamma 4 + log_k 0.1547 + -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ # Enthalpy of formation: -53.422 kcal/mol - -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001 + -analytic 1.5234e+2 5.6958e-2 -3.3258e+3 -6.3849e+1 -5.1942e+1 # -Range: 0-300 -1.0000 HS- + 1.0000 Co++ = CoHS+ - -llnl_gamma 4.0 - log_k +5.9813 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ +HS- + Co+2 = CoHS+ + -llnl_gamma 4 + log_k 5.9813 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ # Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Co++ = CoI2 - -llnl_gamma 3.0 - log_k -0.0944 - -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 + +2 I- + Co+2 = CoI2 + -llnl_gamma 3 + log_k -0.0944 + -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 # Enthalpy of formation: -168.785 kJ/mol - -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001 + -analytic 3.6029e+1 1.0128e-2 -1.1219e+3 -1.4301e+1 -1.9064e+1 # -Range: 0-200 -1.0000 NO3- + 1.0000 Co++ = CoNO3+ - -llnl_gamma 4.0 - log_k +0.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ +NO3- + Co+2 = CoNO3+ + -llnl_gamma 4 + log_k 0.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Co++ + S2O3-- = CoS2O3 - -llnl_gamma 3.0 - log_k 0.8063 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 + +Co+2 + S2O3-2 = CoS2O3 + -llnl_gamma 3 + log_k 0.8063 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Co++ = CoSO4 - -llnl_gamma 3.0 - log_k +0.0436 - -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 + +SO4-2 + Co+2 = CoSO4 + -llnl_gamma 3 + log_k 0.0436 + -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 # Enthalpy of formation: -967.375 kJ/mol - -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000 + -analytic 2.4606e+0 1.0086e-3 -6.145e+1 -1.0148e+0 -1.0444e+0 # -Range: 0-200 -1.0000 SeO4-- + 1.0000 Co++ = CoSeO4 - -llnl_gamma 3.0 - log_k +2.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 +SeO4-2 + Co+2 = CoSeO4 + -llnl_gamma 3 + log_k 2.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Cr+++ = Cr(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ + +2 H2O + Cr+3 = Cr(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -9.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Cr+++ = Cr(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -18 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 + +3 H2O + Cr+3 = Cr(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -18 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Cr+++ = Cr(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -27.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- + +4 H2O + Cr+3 = Cr(OH)4- + 4 H+ + -llnl_gamma 4 + log_k -27.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Cr+++ = Cr2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -5.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 + +2 H2O + 2 Cr+3 = Cr2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -5.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 2.0000 CrO4-- = Cr2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +14.5192 - -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4 + log_k 14.5192 + -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 # Enthalpy of formation: -356.2 kcal/mol - -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001 + -analytic 1.3749e+2 6.5773e-2 -7.9472e+2 -5.6525e+1 -1.2441e+1 # -Range: 0-300 -4.0000 H2O + 3.0000 Cr+++ = Cr3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -8.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 +4 H2O + 3 Cr+3 = Cr3(OH)4+5 + 4 H+ + -llnl_gamma 6 + log_k -8.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cr+++ + 1.0000 Br- = CrBr++ - -llnl_gamma 4.5 - log_k -2.7813 - -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 + +Cr+3 + Br- = CrBr+2 + -llnl_gamma 4.5 + log_k -2.7813 + -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 # Enthalpy of formation: -78.018 kcal/mol - -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001 + -analytic 9.4384e+1 3.4704e-2 -3.675e+3 -3.8461e+1 -5.7373e+1 # -Range: 0-300 -1.0000 Cr+++ + 1.0000 Cl- = CrCl++ - -llnl_gamma 4.5 - log_k -0.149 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 +Cr+3 + Cl- = CrCl+2 + -llnl_gamma 4.5 + log_k -0.149 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cr+++ = CrCl2+ - -llnl_gamma 4.0 - log_k +0.1596 - -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ + +2 Cl- + Cr+3 = CrCl2+ + -llnl_gamma 4 + log_k 0.1596 + -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ # Enthalpy of formation: -126.997 kcal/mol - -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001 + -analytic 2.0114e+2 7.3878e-2 -6.2218e+3 -8.1677e+1 -9.7144e+1 # -Range: 0-300 -1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O - -llnl_gamma 4.0 - log_k 7.5270 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- +Cl- + 2 H+ + CrO4-2 = CrO3Cl- + H2O + -llnl_gamma 4 + log_k 7.527 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- # Enthalpy of formation: -0 kcal/mol - -analytic 2.7423e+002 1.0013e-001 -6.0072e+003 -1.1168e+002 -9.3817e+001 + -analytic 2.7423e+2 1.0013e-1 -6.0072e+3 -1.1168e+2 -9.3817e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Cr+++ = CrOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -4 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 +H2O + Cr+3 = CrOH+2 + H+ + -llnl_gamma 4.5 + log_k -4 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Cs+ = Cs(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.771 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2- + +2 HAcetate + Cs+ = Cs(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.771 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2- # Enthalpy of formation: -293.57 kcal/mol - -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001 + -analytic -1.6956e+2 -4.0378e-2 4.5773e+3 6.3241e+1 7.1475e+1 # -Range: 0-300 -1.0000 Cs+ + 1.0000 Br- = CsBr - -llnl_gamma 3.0 - log_k -0.2712 - -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr +Cs+ + Br- = CsBr + -llnl_gamma 3 + log_k -0.2712 + -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr # Enthalpy of formation: -88.09 kcal/mol - -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001 + -analytic 1.2064e+2 3.2e-2 -3.877e+3 -4.7458e+1 -6.0533e+1 # -Range: 0-300 -1.0000 Cs+ + 1.0000 HAcetate = CsAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7352 - -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate +Cs+ + HAcetate = CsAcetate + H+ + -llnl_gamma 3 + log_k -4.7352 + -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate # Enthalpy of formation: -176.32 kcal/mol - -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005 + -analytic 2.428e+1 -2.8642e-3 -3.1339e+3 -8.1616e+0 2.2684e+5 # -Range: 0-300 -1.0000 Cs+ + 1.0000 Cl- = CsCl - -llnl_gamma 3.0 - log_k -0.1385 - -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl +Cs+ + Cl- = CsCl + -llnl_gamma 3 + log_k -0.1385 + -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl # Enthalpy of formation: -100.95 kcal/mol - -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001 + -analytic 1.2472e+2 3.373e-2 -3.913e+3 -4.9212e+1 -6.1096e+1 # -Range: 0-300 -1.0000 I- + 1.0000 Cs+ = CsI - -llnl_gamma 3.0 - log_k +0.2639 - -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI +I- + Cs+ = CsI + -llnl_gamma 3 + log_k 0.2639 + -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI # Enthalpy of formation: -76.84 kcal/mol - -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001 + -analytic 1.1555e+2 3.1419e-2 -3.3496e+3 -4.5828e+1 -5.2302e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Cu++ = Cu(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -5.8824 - -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2 +2 HAcetate + Cu+2 = Cu(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -5.8824 + -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2 # Enthalpy of formation: -222.69 kcal/mol - -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005 + -analytic -2.6689e+1 1.8048e-3 -1.8244e+3 7.7008e+0 6.5408e+5 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Cu+ = Cu(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.2139 - -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2- +2 HAcetate + Cu+ = Cu(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.2139 + -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2- # Enthalpy of formation: -219.74 kcal/mol - -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002 + -analytic -3.2712e+2 -5.9087e-2 1.1386e+4 1.2017e+2 1.7777e+2 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Cu++ = Cu(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -9.3788 - -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3- +3 HAcetate + Cu+2 = Cu(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -9.3788 + -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3- # Enthalpy of formation: -345.32 kcal/mol - -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006 + -analytic 3.9475e+1 -6.2867e-3 -1.3233e+4 -1.0643e+1 2.1121e+6 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Cu++ = Cu(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.4757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 +2 HCO3- + Cu+2 = Cu(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -10.4757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Cu++ = Cu(NH3)2++ - -llnl_gamma 4.5 - log_k +7.4512 - -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 + +2 NH3 + Cu+2 = Cu(NH3)2+2 + -llnl_gamma 4.5 + log_k 7.4512 + -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 # Enthalpy of formation: -142.112 kJ/mol - -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001 + -analytic 1.1526e+2 4.8192e-3 -2.5139e+3 -4.0733e+1 -3.9261e+1 # -Range: 0-300 -3.0000 NH3 + 1.0000 Cu++ = Cu(NH3)3++ - -llnl_gamma 4.5 - log_k +10.2719 - -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 +3 NH3 + Cu+2 = Cu(NH3)3+2 + -llnl_gamma 4.5 + log_k 10.2719 + -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 # Enthalpy of formation: -245.6 kJ/mol - -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001 + -analytic 1.3945e+2 -3.8236e-4 -2.8137e+3 -4.8336e+1 -4.3946e+1 # -Range: 0-300 -2.0000 NO2- + 1.0000 Cu++ = Cu(NO2)2 - -llnl_gamma 3.0 - log_k +3.0300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 +2 NO2- + Cu+2 = Cu(NO2)2 + -llnl_gamma 3 + log_k 3.03 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cu+ + 1.0000 HAcetate = CuAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.4274 - -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate + +Cu+ + HAcetate = CuAcetate + H+ + -llnl_gamma 3 + log_k -4.4274 + -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate # Enthalpy of formation: -99.97 kcal/mol - -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005 + -analytic 6.3784e+0 -4.5464e-4 -1.9995e+3 -2.8359e+0 2.7224e+5 # -Range: 0-300 -1.0000 Cu++ + 1.0000 HAcetate = CuAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.5252 - -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ +Cu+2 + HAcetate = CuAcetate+ + H+ + -llnl_gamma 4 + log_k -2.5252 + -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ # Enthalpy of formation: -103.12 kcal/mol - -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005 + -analytic -1.493e+1 5.1278e-4 -3.4874e+2 4.3605e+0 2.3504e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++ = CuCO3(OH)2-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.444 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 +2 H2O + HCO3- + Cu+2 = CuCO3(OH)2-2 + 3 H+ + -llnl_gamma 4 + log_k -23.444 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Cu++ = CuCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3735 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 + +HCO3- + Cu+2 = CuCO3 + H+ + -llnl_gamma 3 + log_k -3.3735 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cu++ + 1.0000 Cl- = CuCl+ - -llnl_gamma 4.0 - log_k +0.4370 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ + +Cu+2 + Cl- = CuCl+ + -llnl_gamma 4 + log_k 0.437 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cu++ = CuCl2 - -llnl_gamma 3.0 - log_k +0.1585 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 + +2 Cl- + Cu+2 = CuCl2 + -llnl_gamma 3 + log_k 0.1585 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cu+ = CuCl2- - -llnl_gamma 4.0 - log_k +4.8212 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- + +2 Cl- + Cu+ = CuCl2- + -llnl_gamma 4 + log_k 4.8212 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- # Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Cu+ = CuCl3-- - -llnl_gamma 4.0 - log_k +5.6289 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 + +3 Cl- + Cu+ = CuCl3-2 + -llnl_gamma 4 + log_k 5.6289 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Cu++ = CuCl4-- - -llnl_gamma 4.0 - log_k -4.5681 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 + +4 Cl- + Cu+2 = CuCl4-2 + -llnl_gamma 4 + log_k -4.5681 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 F- + 1.0000 Cu++ = CuF+ - -llnl_gamma 4.0 - log_k +1.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ + +F- + Cu+2 = CuF+ + -llnl_gamma 4 + log_k 1.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++ = CuH2PO4+ - -llnl_gamma 4.0 - log_k +8.9654 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ + +HPO4-2 + H+ + Cu+2 = CuH2PO4+ + -llnl_gamma 4 + log_k 8.9654 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Cu++ = CuHPO4 - -llnl_gamma 3.0 - log_k +4.0600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 + +HPO4-2 + Cu+2 = CuHPO4 + -llnl_gamma 3 + log_k 4.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 NH3 + 1.0000 Cu++ = CuNH3++ - -llnl_gamma 4.5 - log_k +4.0400 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 + +NH3 + Cu+2 = CuNH3+2 + -llnl_gamma 4.5 + log_k 4.04 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Cu++ = CuNO2+ - -llnl_gamma 4.0 - log_k +2.0200 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ + +NO2- + Cu+2 = CuNO2+ + -llnl_gamma 4 + log_k 2.02 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Cu++ = CuO2-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -39.4497 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 + +2 H2O + Cu+2 = CuO2-2 + 4 H+ + -llnl_gamma 4 + log_k -39.4497 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cu++ = CuOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.2875 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ + +H2O + Cu+2 = CuOH+ + H+ + -llnl_gamma 4 + log_k -7.2875 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Cu++ = CuPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- + +HPO4-2 + Cu+2 = CuPO4- + H+ + -llnl_gamma 4 + log_k -2.4718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Cu++ = CuSO4 - -llnl_gamma 0.0 - log_k +2.3600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 + +SO4-2 + Cu+2 = CuSO4 + -llnl_gamma 0 + log_k 2.36 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Dy+++ = Dy(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+ + +2 HAcetate + Dy+3 = Dy(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9625 + -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+ # Enthalpy of formation: -405.71 kcal/mol - -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005 + -analytic -2.7249e+1 2.7507e-3 -1.75e+3 7.9356e+0 6.8668e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Dy+++ = Dy(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3 +3 HAcetate + Dy+3 = Dy(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3489 + -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3 # Enthalpy of formation: -526.62 kcal/mol - -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006 + -analytic -2.4199e+1 6.2065e-3 -2.8937e+3 5.0176e+0 1.0069e+6 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Dy+++ = Dy(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.4576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- +2 HCO3- + Dy+3 = Dy(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.4576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Dy+++ = Dy(HPO4)2- - -llnl_gamma 4.0 - log_k +9.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- + +2 HPO4-2 + Dy+3 = Dy(HPO4)2- + -llnl_gamma 4 + log_k 9.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with DyO2- #4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -33.4803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Dy+++ = Dy(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 + +2 HPO4-2 + Dy+3 = Dy(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Dy+++ = Dy(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- + +2 SO4-2 + Dy+3 = Dy(SO4)2- + -llnl_gamma 4 + log_k 5 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Dy+++ + 1.0000 HAcetate = DyAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2 + +Dy+3 + HAcetate = DyAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2 # Enthalpy of formation: -286.15 kcal/mol - -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005 + -analytic -1.3635e+1 1.7329e-3 -9.4636e+2 4.09e+0 3.6282e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Dy+++ = DyCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.3324 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ +HCO3- + Dy+3 = DyCO3+ + H+ + -llnl_gamma 4 + log_k -2.3324 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ # Enthalpy of formation: -310.1 kcal/mol - -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002 + -analytic 2.3742e+2 5.4342e-2 -6.9953e+3 -9.3949e+1 -1.0922e+2 # -Range: 0-300 -1.0000 Dy+++ + 1.0000 Cl- = DyCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 +Dy+3 + Cl- = DyCl+2 + -llnl_gamma 4.5 + log_k 0.2353 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 # Enthalpy of formation: -203.2 kcal/mol - -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001 + -analytic 6.9134e+1 3.7129e-2 -1.3839e+3 -3.0432e+1 -2.1615e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Dy+++ = DyCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ +2 Cl- + Dy+3 = DyCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ # Enthalpy of formation: -242.2 kcal/mol - -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001 + -analytic 1.8868e+2 7.7901e-2 -4.3528e+3 -7.9735e+1 -6.7978e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Dy+++ = DyCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 +3 Cl- + Dy+3 = DyCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 # Enthalpy of formation: -284.2 kcal/mol - -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002 + -analytic 3.6761e+2 1.2471e-1 -9.0651e+3 -1.5147e+2 -1.4156e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Dy+++ = DyCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- +4 Cl- + Dy+3 = DyCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- # Enthalpy of formation: -329.6 kcal/mol - -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002 + -analytic 3.9134e+2 1.2288e-1 -9.2351e+3 -1.6078e+2 -1.4422e+2 # -Range: 0-300 -1.0000 F- + 1.0000 Dy+++ = DyF++ - -llnl_gamma 4.5 - log_k +4.6619 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 +F- + Dy+3 = DyF+2 + -llnl_gamma 4.5 + log_k 4.6619 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 # Enthalpy of formation: -241.1 kcal/mol - -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001 + -analytic 9.112e+1 4.1193e-2 -2.3302e+3 -3.6734e+1 -3.6388e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Dy+++ = DyF2+ - -llnl_gamma 4.0 - log_k +8.1510 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ +2 F- + Dy+3 = DyF2+ + -llnl_gamma 4 + log_k 8.151 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ # Enthalpy of formation: -323.8 kcal/mol - -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001 + -analytic 2.1325e+2 8.2483e-2 -4.5864e+3 -8.6587e+1 -7.1629e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Dy+++ = DyF3 - -llnl_gamma 3.0 - log_k +10.7605 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 +3 F- + Dy+3 = DyF3 + -llnl_gamma 3 + log_k 10.7605 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 # Enthalpy of formation: -409.8 kcal/mol - -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002 + -analytic 3.9766e+2 1.3143e-1 -8.5607e+3 -1.6056e+2 -1.337e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Dy+++ = DyF4- - -llnl_gamma 4.0 - log_k +12.8569 - -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- +4 F- + Dy+3 = DyF4- + -llnl_gamma 4 + log_k 12.8569 + -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- # Enthalpy of formation: -500.8 kcal/mol - -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002 + -analytic 4.1672e+2 1.2922e-1 -7.4445e+3 -1.6867e+2 -1.1629e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++ = DyH2PO4++ - -llnl_gamma 4.5 - log_k +9.3751 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 +HPO4-2 + H+ + Dy+3 = DyH2PO4+2 + -llnl_gamma 4.5 + log_k 9.3751 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 # Enthalpy of formation: -479.7 kcal/mol - -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001 + -analytic 9.8183e+1 6.2578e-2 7.1784e+2 -4.4383e+1 1.1172e+1 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Dy+++ = DyHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 +HCO3- + Dy+3 = DyHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 # Enthalpy of formation: -329.7 kcal/mol - -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000 + -analytic 2.8465e+1 3.0703e-2 3.9229e+2 -1.5036e+1 6.1127e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Dy+++ = DyHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ +HPO4-2 + Dy+3 = DyHPO4+ + -llnl_gamma 4 + log_k 5.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Dy+++ = DyNO3++ - -llnl_gamma 4.5 - log_k +0.1415 - -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 + +NO3- + Dy+3 = DyNO3+2 + -llnl_gamma 4.5 + log_k 0.1415 + -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 # Enthalpy of formation: -223.2 kcal/mol - -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001 + -analytic 6.4353e+0 2.4556e-2 2.5866e+3 -8.9975e+0 4.0359e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Dy+++ = DyO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.1171 - -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ +H2O + Dy+3 = DyO+ + 2 H+ + -llnl_gamma 4 + log_k -16.1171 + -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ # Enthalpy of formation: -209 kcal/mol - -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002 + -analytic 1.9069e+2 3.0358e-2 -1.3796e+4 -6.8532e+1 -2.1532e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Dy+++ = DyO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.4804 - -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- +2 H2O + Dy+3 = DyO2- + 4 H+ + -llnl_gamma 4 + log_k -33.4804 + -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- # Enthalpy of formation: -237.7 kcal/mol - -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005 + -analytic 7.7395e+1 4.4204e-4 -1.357e+4 -2.4546e+1 -4.232e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Dy+++ = DyO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.8309 - -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H +2 H2O + Dy+3 = DyO2H + 3 H+ + -llnl_gamma 3 + log_k -24.8309 + -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H # Enthalpy of formation: -251.1 kcal/mol - -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002 + -analytic 3.3576e+2 4.6004e-2 -2.2868e+4 -1.2027e+2 -3.5693e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Dy+++ = DyOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.8342 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 +H2O + Dy+3 = DyOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 # Enthalpy of formation: -216.5 kcal/mol - -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001 + -analytic 7.0856e+1 1.2473e-2 -6.2419e+3 -2.4841e+1 -9.742e+1 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Dy+++ = DyPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 +HPO4-2 + Dy+3 = DyPO4 + H+ + -llnl_gamma 3 + log_k 0.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Dy+++ = DySO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ + +SO4-2 + Dy+3 = DySO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ # Enthalpy of formation: -379 kcal/mol - -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002 + -analytic 3.0672e+2 8.6459e-2 -9.0386e+3 -1.2063e+2 -1.4113e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Er+++ = Er(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+ +2 HAcetate + Er+3 = Er(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9844 + -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+ # Enthalpy of formation: -408.54 kcal/mol - -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005 + -analytic -3.1458e+1 1.4715e-3 -1.0556e+3 9.1586e+0 6.1669e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Er+++ = Er(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3 +3 HAcetate + Er+3 = Er(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3783 + -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3 # Enthalpy of formation: -529.99 kcal/mol - -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005 + -analytic -2.1575e+1 5.974e-3 -2.0489e+3 3.3624e+0 8.8933e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Er+++ = Er(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- +2 HCO3- + Er+3 = Er(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Er+++ = Er(HPO4)2- - -llnl_gamma 4.0 - log_k +10.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- + +2 HPO4-2 + Er+3 = Er(HPO4)2- + -llnl_gamma 4 + log_k 10 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with ErO2- #4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -32.5803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Er+++ = Er(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 + +2 HPO4-2 + Er+3 = Er(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Er+++ = Er(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- + +2 SO4-2 + Er+3 = Er(SO4)2- + -llnl_gamma 4 + log_k 5 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Er+++ + 1.0000 HAcetate = ErAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2 + +Er+3 + HAcetate = ErAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2 # Enthalpy of formation: -288.52 kcal/mol - -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005 + -analytic -1.2519e+1 1.5558e-3 -8.5344e+2 3.5918e+0 3.4888e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Er+++ = ErCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.1858 - -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ +HCO3- + Er+3 = ErCO3+ + H+ + -llnl_gamma 4 + log_k -2.1858 + -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ # Enthalpy of formation: -312.6 kcal/mol - -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002 + -analytic 2.3838e+2 5.4549e-2 -6.9433e+3 -9.4373e+1 -1.0841e+2 # -Range: 0-300 -1.0000 Er+++ + 1.0000 Cl- = ErCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 +Er+3 + Cl- = ErCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 # Enthalpy of formation: -205.4 kcal/mol - -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001 + -analytic 7.4113e+1 3.7462e-2 -1.53e+3 -3.2257e+1 -2.3896e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Er+++ = ErCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ +2 Cl- + Er+3 = ErCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ # Enthalpy of formation: -244.7 kcal/mol - -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001 + -analytic 2.0259e+2 7.8907e-2 -4.8271e+3 -8.4835e+1 -7.5382e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Er+++ = ErCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 +3 Cl- + Er+3 = ErCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 # Enthalpy of formation: -287.1 kcal/mol - -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002 + -analytic 3.9721e+2 1.2757e-1 -1.0045e+4 -1.6244e+2 -1.5686e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Er+++ = ErCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- +4 Cl- + Er+3 = ErCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- # Enthalpy of formation: -333.2 kcal/mol - -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002 + -analytic 4.3471e+2 1.2627e-1 -1.0669e+4 -1.7677e+2 -1.666e+2 # -Range: 0-300 -1.0000 F- + 1.0000 Er+++ = ErF++ - -llnl_gamma 4.5 - log_k +4.7352 - -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 +F- + Er+3 = ErF+2 + -llnl_gamma 4.5 + log_k 4.7352 + -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 # Enthalpy of formation: -242.9 kcal/mol - -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001 + -analytic 9.7079e+1 4.1707e-2 -2.6028e+3 -3.8805e+1 -4.0643e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Er+++ = ErF2+ - -llnl_gamma 4.0 - log_k +8.2976 - -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ +2 F- + Er+3 = ErF2+ + -llnl_gamma 4 + log_k 8.2976 + -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ # Enthalpy of formation: -325.7 kcal/mol - -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001 + -analytic 2.2892e+2 8.3842e-2 -5.2174e+3 -9.2172e+1 -8.1481e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Er+++ = ErF3 - -llnl_gamma 3.0 - log_k +10.9071 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 +3 F- + Er+3 = ErF3 + -llnl_gamma 3 + log_k 10.9071 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 # Enthalpy of formation: -411.9 kcal/mol - -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002 + -analytic 4.2782e+2 1.3425e-1 -9.7064e+3 -1.7148e+2 -1.5158e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Er+++ = ErF4- - -llnl_gamma 4.0 - log_k +13.0768 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- +4 F- + Er+3 = ErF4- + -llnl_gamma 4 + log_k 13.0768 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- # Enthalpy of formation: -503.5 kcal/mol - -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002 + -analytic 4.6524e+2 1.3372e-1 -9.1895e+3 -1.8636e+2 -1.4353e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++ = ErH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 +HPO4-2 + H+ + Er+3 = ErH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 # Enthalpy of formation: -482.2 kcal/mol - -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000 + -analytic 1.0254e+2 6.2786e-2 6.359e+2 -4.6029e+1 9.892e+0 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Er+++ = ErHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 +HCO3- + Er+3 = ErHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 # Enthalpy of formation: -332.2 kcal/mol - -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000 + -analytic 3.245e+1 3.0822e-2 3.1601e+2 -1.6528e+1 4.9212e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Er+++ = ErHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ +HPO4-2 + Er+3 = ErHPO4+ + -llnl_gamma 4 + log_k 5.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Er+++ = ErNO3++ - -llnl_gamma 4.5 - log_k +0.1415 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 + +NO3- + Er+3 = ErNO3+2 + -llnl_gamma 4.5 + log_k 0.1415 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 # Enthalpy of formation: -226 kcal/mol - -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001 + -analytic 1.0381e+1 2.471e-2 2.5752e+3 -1.0596e+1 4.0181e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Er+++ = ErO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.9705 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ +H2O + Er+3 = ErO+ + 2 H+ + -llnl_gamma 4 + log_k -15.9705 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ # Enthalpy of formation: -211.6 kcal/mol - -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002 + -analytic 1.7556e+2 2.8655e-2 -1.3134e+4 -6.305e+1 -2.0499e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Er+++ = ErO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6008 - -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- +2 H2O + Er+3 = ErO2- + 4 H+ + -llnl_gamma 4 + log_k -32.6008 + -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- # Enthalpy of formation: -241.5 kcal/mol - -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002 + -analytic 1.4987e+2 9.1241e-3 -1.8521e+4 -4.974e+1 -2.8905e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Er+++ = ErO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.3178 - -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H +2 H2O + Er+3 = ErO2H + 3 H+ + -llnl_gamma 3 + log_k -24.3178 + -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H # Enthalpy of formation: -254.3 kcal/mol - -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002 + -analytic 3.1493e+2 4.4381e-2 -2.1821e+4 -1.1287e+2 -3.4059e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Er+++ = ErOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.7609 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 +H2O + Er+3 = ErOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 # Enthalpy of formation: -219 kcal/mol - -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001 + -analytic 5.7142e+1 1.0986e-2 -5.6684e+3 -1.9867e+1 -8.8467e+1 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Er+++ = ErPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 +HPO4-2 + Er+3 = ErPO4 + H+ + -llnl_gamma 3 + log_k 0.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Er+++ = ErSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ + +SO4-2 + Er+3 = ErSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ # Enthalpy of formation: -381.048 kcal/mol - -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002 + -analytic 3.0363e+2 8.5667e-2 -8.9667e+3 -1.1942e+2 -1.4001e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Eu+++ = Eu(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.6912 - -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+ +2 HAcetate + Eu+3 = Eu(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.6912 + -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+ # Enthalpy of formation: -383.67 kcal/mol - -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005 + -analytic -2.7589e+1 1.5772e-3 -1.1008e+3 7.9899e+0 5.6652e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Eu+++ = Eu(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -7.9824 - -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3 +3 HAcetate + Eu+3 = Eu(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -7.9824 + -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3 # Enthalpy of formation: -504.32 kcal/mol - -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005 + -analytic -3.747e+1 1.9276e-3 -1.0318e+3 9.7078e+0 7.4558e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.3993 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- +2 HCO3- + Eu+3 = Eu(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.3993 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- # Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)3--- +3.0000 H+ - -llnl_gamma 4.0 - log_k -16.8155 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 + +3 HCO3- + Eu+3 = Eu(CO3)3-3 + 3 H+ + -llnl_gamma 4 + log_k -16.8155 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Eu+++ = Eu(HPO4)2- - -llnl_gamma 4.0 - log_k +9.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- + +2 HPO4-2 + Eu+3 = Eu(HPO4)2- + -llnl_gamma 4 + log_k 9.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with EuO+ #2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -14.8609 # -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ ## Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++ = Eu(OH)2CO3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -17.8462 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- + +2 H2O + HCO3- + Eu+3 = Eu(OH)2CO3- + 3 H+ + -llnl_gamma 4 + log_k -17.8462 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- # Enthalpy of formation: -0 kcal/mol - + # Redundant with EuO2H #3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ -# -llnl_gamma 3.0 +# -llnl_gamma 3.0 # log_k -24.1253 # -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 ## Enthalpy of formation: -0 kcal/mol - + # Redundant with EuO2- #4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -36.5958 # -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Eu+++ = Eu(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.9837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 + +2 HPO4-2 + Eu+3 = Eu(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.9837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Eu+++ = Eu(SO4)2- - -llnl_gamma 4.0 - log_k +5.4693 - -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- + +2 SO4-2 + Eu+3 = Eu(SO4)2- + -llnl_gamma 4 + log_k 5.4693 + -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- # Enthalpy of formation: -2399 kJ/mol - -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002 + -analytic 4.5178e+2 1.2285e-1 -1.34e+4 -1.7697e+2 -2.0922e+2 # -Range: 0-300 -2.0000 H2O + 2.0000 Eu+++ = Eu2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -6.9182 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 +2 H2O + 2 Eu+3 = Eu2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -6.9182 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 Br- = EuBr++ - -llnl_gamma 4.5 - log_k +0.5572 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 + +Eu+3 + Br- = EuBr+2 + -llnl_gamma 4.5 + log_k 0.5572 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Eu+++ = EuBr2+ - -llnl_gamma 4.0 - log_k +0.2145 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ + +2 Br- + Eu+3 = EuBr2+ + -llnl_gamma 4 + log_k 0.2145 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 BrO3- = EuBrO3++ - -llnl_gamma 4.5 - log_k +4.5823 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 + +Eu+3 + BrO3- = EuBrO3+2 + -llnl_gamma 4.5 + log_k 4.5823 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 HAcetate = EuAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.9571 - -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2 + +Eu+3 + HAcetate = EuAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2 # Enthalpy of formation: -264.28 kcal/mol - -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005 + -analytic -1.509e+1 1.0352e-3 -6.4435e+2 4.6225e+0 3.1649e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Eu+++ = EuCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4 + log_k -2.4057 + -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ # Enthalpy of formation: -287.9 kcal/mol - -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002 + -analytic 2.3548e+2 5.3819e-2 -6.9908e+3 -9.3137e+1 -1.0915e+2 # -Range: 0-300 -1.0000 Eu++ + 1.0000 Cl- = EuCl+ - -llnl_gamma 4.0 - log_k +0.3819 - -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4 + log_k 0.3819 + -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ # Enthalpy of formation: -164 kcal/mol - -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001 + -analytic 6.8695e+1 3.7619e-2 -1.0809e+3 -3.0665e+1 -1.6887e+1 # -Range: 0-300 -1.0000 Eu+++ + 1.0000 Cl- = EuCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 # Enthalpy of formation: -181.3 kcal/mol - -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001 + -analytic 7.9275e+1 3.7878e-2 -1.7895e+3 -3.4041e+1 -2.7947e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Eu++ = EuCl2 - -llnl_gamma 3.0 - log_k +1.2769 - -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 +2 Cl- + Eu+2 = EuCl2 + -llnl_gamma 3 + log_k 1.2769 + -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 # Enthalpy of formation: -204.6 kcal/mol - -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001 + -analytic 1.0474e+2 6.7132e-2 -7.0448e+2 -4.8928e+1 -1.1024e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Eu+++ = EuCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ # Enthalpy of formation: -220.1 kcal/mol - -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001 + -analytic 2.1758e+2 8.0336e-2 -5.5499e+3 -9.0087e+1 -8.6665e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Eu+++ = EuCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 # Enthalpy of formation: -261.8 kcal/mol - -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002 + -analytic 4.2075e+2 1.289e-1 -1.1288e+4 -1.7043e+2 -1.7627e+2 # -Range: 0-300 -3.0000 Cl- + 1.0000 Eu++ = EuCl3- - -llnl_gamma 4.0 - log_k +2.0253 - -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4 + log_k 2.0253 + -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- # Enthalpy of formation: -246.8 kcal/mol - -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001 + -analytic 1.1546e+1 6.4683e-2 3.7299e+3 -1.6672e+1 5.8196e+1 # -Range: 0-300 -4.0000 Cl- + 1.0000 Eu+++ = EuCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- # Enthalpy of formation: -306.8 kcal/mol - -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002 + -analytic 4.8122e+2 1.3081e-1 -1.295e+4 -1.9302e+2 -2.0222e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Eu++ = EuCl4-- - -llnl_gamma 4.0 - log_k +2.8470 - -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4 + log_k 2.847 + -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 # Enthalpy of formation: -290.6 kcal/mol - -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002 + -analytic -1.2842e+2 5.0789e-2 9.8815e+3 3.3565e+1 1.5423e+2 # -Range: 0-300 -1.0000 F- + 1.0000 Eu++ = EuF+ - -llnl_gamma 4.0 - log_k -1.3487 - -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ +F- + Eu+2 = EuF+ + -llnl_gamma 4 + log_k -1.3487 + -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ # Enthalpy of formation: -202.2 kcal/mol - -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001 + -analytic 6.2412e+1 3.5839e-2 -1.366e+3 -2.8223e+1 -2.1333e+1 # -Range: 0-300 -1.0000 F- + 1.0000 Eu+++ = EuF++ - -llnl_gamma 4.5 - log_k +4.4420 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 +F- + Eu+3 = EuF+2 + -llnl_gamma 4.5 + log_k 4.442 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 # Enthalpy of formation: -219.2 kcal/mol - -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001 + -analytic 1.0063e+2 4.1834e-2 -2.7355e+3 -4.0195e+1 -4.2714e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Eu++ = EuF2 - -llnl_gamma 3.0 - log_k -2.0378 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 +2 F- + Eu+2 = EuF2 + -llnl_gamma 3 + log_k -2.0378 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 # Enthalpy of formation: -282.2 kcal/mol - -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001 + -analytic 1.2065e+2 7.1705e-2 -1.7998e+3 -5.576e+1 -2.8121e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Eu+++ = EuF2+ - -llnl_gamma 4.0 - log_k +7.7112 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ +2 F- + Eu+3 = EuF2+ + -llnl_gamma 4 + log_k 7.7112 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ # Enthalpy of formation: -301.7 kcal/mol - -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001 + -analytic 2.4099e+2 8.4714e-2 -5.7702e+3 -9.664e+1 -9.0109e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Eu+++ = EuF3 - -llnl_gamma 3.0 - log_k +10.1741 - -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 +3 F- + Eu+3 = EuF3 + -llnl_gamma 3 + log_k 10.1741 + -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 # Enthalpy of formation: -387.3 kcal/mol - -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002 + -analytic 4.5022e+2 1.356e-1 -1.0801e+4 -1.7951e+2 -1.6867e+2 # -Range: 0-300 -3.0000 F- + 1.0000 Eu++ = EuF3- - -llnl_gamma 4.0 - log_k -2.5069 - -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- +3 F- + Eu+2 = EuF3- + -llnl_gamma 4 + log_k -2.5069 + -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- # Enthalpy of formation: -365.7 kcal/mol - -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001 + -analytic -2.8441e+1 5.5972e-2 4.4573e+3 -2.2782e+0 6.9558e+1 # -Range: 0-300 -4.0000 F- + 1.0000 Eu+++ = EuF4- - -llnl_gamma 4.0 - log_k +12.1239 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- +4 F- + Eu+3 = EuF4- + -llnl_gamma 4 + log_k 12.1239 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- # Enthalpy of formation: -477.8 kcal/mol - -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002 + -analytic 5.0246e+2 1.3629e-1 -1.1092e+4 -1.9952e+2 -1.7323e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Eu++ = EuF4-- - -llnl_gamma 4.0 - log_k -2.8294 - -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 +4 F- + Eu+2 = EuF4-2 + -llnl_gamma 4 + log_k -2.8294 + -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 # Enthalpy of formation: -455.7 kcal/mol - -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002 + -analytic -1.873e+2 3.9237e-2 1.2303e+4 5.3179e+1 1.9204e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++ = EuH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 # Enthalpy of formation: -457.6 kcal/mol - -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000 + -analytic 1.0873e+2 6.3416e-2 2.7202e+2 -4.8113e+1 4.2122e+0 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Eu+++ = EuHCO3++ - -llnl_gamma 4.5 - log_k +1.6258 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 # Enthalpy of formation: -307.5 kcal/mol - -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000 + -analytic 3.9266e+1 3.1608e-2 -9.8731e+1 -1.8875e+1 -1.5524e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Eu+++ = EuHPO4+ - -llnl_gamma 4.0 - log_k +5.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ +HPO4-2 + Eu+3 = EuHPO4+ + -llnl_gamma 4 + log_k 5.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 IO3- + 1.0000 Eu+++ = EuIO3++ - -llnl_gamma 4.5 - log_k +2.1560 - -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 + +IO3- + Eu+3 = EuIO3+2 + -llnl_gamma 4.5 + log_k 2.156 + -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 # Enthalpy of formation: -814.927 kJ/mol - -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001 + -analytic 1.497e+2 4.7369e-2 -4.1559e+3 -5.9687e+1 -6.4893e+1 # -Range: 0-300 -1.0000 NO3- + 1.0000 Eu+++ = EuNO3++ - -llnl_gamma 4.5 - log_k +0.8745 - -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 # Enthalpy of formation: -201.8 kcal/mol - -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001 + -analytic 1.7398e+1 2.5467e-2 2.2683e+3 -1.281e+1 3.5389e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Eu+++ = EuO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4 + log_k -16.337 + -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ # Enthalpy of formation: -186.5 kcal/mol - -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002 + -analytic 1.8876e+2 3.0194e-2 -1.3836e+4 -6.777e+1 -2.1595e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Eu+++ = EuO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.5066 - -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4 + log_k -34.5066 + -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- # Enthalpy of formation: -214.1 kcal/mol - -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005 + -analytic 7.5244e+1 3.7089e-4 -1.3587e+4 -2.3859e+1 -4.6713e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Eu+++ = EuO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.4173 - -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3 + log_k -25.4173 + -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H # Enthalpy of formation: -228.2 kcal/mol - -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002 + -analytic 3.6754e+2 5.3868e-2 -2.4034e+4 -1.3272e+2 -3.7514e+2 # -Range: 0-300 -2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOH(CO3)2-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.176 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 +2 HCO3- + H2O + Eu+3 = EuOH(CO3)2-2 + 3 H+ + -llnl_gamma 4 + log_k -15.176 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Eu+++ = EuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 # Enthalpy of formation: -194.373 kcal/mol - -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001 + -analytic 6.7691e+1 1.2066e-2 -6.1871e+3 -2.3617e+1 -9.6563e+1 # -Range: 0-300 -1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOHCO3 +2.0000 H+ - -llnl_gamma 3.0 - log_k -8.4941 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +HCO3- + H2O + Eu+3 = EuOHCO3 + 2 H+ + -llnl_gamma 3 + log_k -8.4941 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Eu+++ = EuPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 + +HPO4-2 + Eu+3 = EuPO4 + H+ + -llnl_gamma 3 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Eu+++ = EuSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ # Enthalpy of formation: -347.2 kcal/mol - -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002 + -analytic 3.0587e+2 8.6208e-2 -9.0387e+3 -1.2026e+2 -1.4113e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Fe++ = Fe(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.0295 - -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2 +2 HAcetate + Fe+2 = Fe(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.0295 + -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2 # Enthalpy of formation: -259.1 kcal/mol - -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005 + -analytic -2.9862e+1 1.3901e-3 -1.6908e+3 8.6283e+0 6.0125e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Fe++ = Fe(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -20.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 +2 H2O + Fe+2 = Fe(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -20.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Fe+++ = Fe(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ + +2 H2O + Fe+3 = Fe(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Fe+++ = Fe(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -12 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 + +3 H2O + Fe+3 = Fe(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -12 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Fe++ = Fe(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -31 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- + +3 H2O + Fe+2 = Fe(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -31 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Fe+++ = Fe(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -21.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- + +4 H2O + Fe+3 = Fe(OH)4- + 4 H+ + -llnl_gamma 4 + log_k -21.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Fe++ = Fe(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -46 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 + +4 H2O + Fe+2 = Fe(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -46 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Fe+++ = Fe(SO4)2- - -llnl_gamma 4.0 - log_k +3.2137 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- + +2 SO4-2 + Fe+3 = Fe(SO4)2- + -llnl_gamma 4 + log_k 3.2137 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Fe+++ = Fe2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -2.95 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 + +2 H2O + 2 Fe+3 = Fe2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -2.95 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Fe+++ = Fe3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -6.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 + +4 H2O + 3 Fe+3 = Fe3(OH)4+5 + 4 H+ + -llnl_gamma 6 + log_k -6.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 # Enthalpy of formation: -0 kcal/mol - -1.0000 Fe++ + 1.0000 HAcetate = FeAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.4671 - -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+ + +Fe+2 + HAcetate = FeAcetate+ + H+ + -llnl_gamma 4 + log_k -3.4671 + -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+ # Enthalpy of formation: -139.06 kcal/mol - -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005 + -analytic -1.3781e+1 9.6253e-4 -7.531e+2 4.0135e+0 2.3416e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Fe++ = FeCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.5988 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 +HCO3- + Fe+2 = FeCO3 + H+ + -llnl_gamma 3 + log_k -5.5988 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Fe+++ = FeCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.6088 - -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ + +HCO3- + Fe+3 = FeCO3+ + H+ + -llnl_gamma 4 + log_k -0.6088 + -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ # Enthalpy of formation: -188.748 kcal/mol - -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000 + -analytic 1.71e+2 8.0413e-2 -4.3217e+2 -7.8449e+1 -6.7948e+0 # -Range: 0-300 -1.0000 Fe++ + 1.0000 Cl- = FeCl+ - -llnl_gamma 4.0 - log_k -0.1605 - -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4 + log_k -0.1605 + -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ # Enthalpy of formation: -61.26 kcal/mol - -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001 + -analytic 8.2435e+1 3.7755e-2 -1.4765e+3 -3.5918e+1 -2.3064e+1 # -Range: 0-300 -1.0000 Fe+++ + 1.0000 Cl- = FeCl++ - -llnl_gamma 4.5 - log_k -0.8108 - -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 # Enthalpy of formation: -180.018 kJ/mol - -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001 + -analytic 1.6186e+2 5.9436e-2 -5.1913e+3 -6.5852e+1 -8.1053e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Fe++ = FeCl2 - -llnl_gamma 3.0 - log_k -2.4541 - -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3 + log_k -2.4541 + -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 # Enthalpy of formation: -100.37 kcal/mol - -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001 + -analytic 1.9171e+2 7.807e-2 -4.1048e+3 -8.2292e+1 -6.4108e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Fe+++ = FeCl2+ - -llnl_gamma 4.0 - log_k +2.1300 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ +2 Cl- + Fe+3 = FeCl2+ + -llnl_gamma 4 + log_k 2.13 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Fe+++ = FeCl4- - -llnl_gamma 4.0 - log_k -0.79 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- + +4 Cl- + Fe+3 = FeCl4- + -llnl_gamma 4 + log_k -0.79 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Fe++ = FeCl4-- - -llnl_gamma 4.0 - log_k -1.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 + +4 Cl- + Fe+2 = FeCl4-2 + -llnl_gamma 4 + log_k -1.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 # Enthalpy of formation: -0 kcal/mol - -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002 + -analytic -2.4108e+2 -6.0086e-3 9.7979e+3 8.4084e+1 1.5296e+2 # -Range: 0-300 -1.0000 Fe++ + 1.0000 F- = FeF+ - -llnl_gamma 4.0 - log_k +1.3600 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ +Fe+2 + F- = FeF+ + -llnl_gamma 4 + log_k 1.36 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Fe+++ + 1.0000 F- = FeF++ - -llnl_gamma 4.5 - log_k +4.1365 - -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 + +Fe+3 + F- = FeF+2 + -llnl_gamma 4.5 + log_k 4.1365 + -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 # Enthalpy of formation: -370.601 kJ/mol - -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001 + -analytic 1.7546e+2 6.3754e-2 -4.3166e+3 -7.1052e+1 -6.7408e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Fe+++ = FeF2+ - -llnl_gamma 4.0 - log_k +8.3498 - -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ +2 F- + Fe+3 = FeF2+ + -llnl_gamma 4 + log_k 8.3498 + -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ # Enthalpy of formation: -696.298 kJ/mol - -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002 + -analytic 2.908e+2 1.0393e-1 -7.2118e+3 -1.1688e+2 -1.1262e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++ = FeH2PO4+ - -llnl_gamma 4.0 - log_k +2.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ +HPO4-2 + H+ + Fe+2 = FeH2PO4+ + -llnl_gamma 4 + log_k 2.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++ = FeH2PO4++ - -llnl_gamma 4.5 - log_k +4.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 + +HPO4-2 + H+ + Fe+3 = FeH2PO4+2 + -llnl_gamma 4.5 + log_k 4.17 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Fe++ = FeHCO3+ - -llnl_gamma 4.0 - log_k +2.7200 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ + +HCO3- + Fe+2 = FeHCO3+ + -llnl_gamma 4 + log_k 2.72 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe++ = FeHPO4 - -llnl_gamma 3.0 - log_k +3.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 + +HPO4-2 + Fe+2 = FeHPO4 + -llnl_gamma 3 + log_k 3.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe+++ = FeHPO4+ - -llnl_gamma 4.0 - log_k +10.1800 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ + +HPO4-2 + Fe+3 = FeHPO4+ + -llnl_gamma 4 + log_k 10.18 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Fe+++ = FeNO2++ - -llnl_gamma 4.5 - log_k +3.1500 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 + +NO2- + Fe+3 = FeNO2+2 + -llnl_gamma 4.5 + log_k 3.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Fe+++ = FeNO3++ - -llnl_gamma 4.5 - log_k +1.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 + +NO3- + Fe+3 = FeNO3+2 + -llnl_gamma 4.5 + log_k 1 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Fe++ = FeOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4 + log_k -9.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Fe+++ = FeOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.19 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe++ = FePO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -4.3918 - -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- + +HPO4-2 + Fe+2 = FePO4- + H+ + -llnl_gamma 4 + log_k -4.3918 + -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Fe++ = FeSO4 - -llnl_gamma 3.0 - log_k +2.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 + +SO4-2 + Fe+2 = FeSO4 + -llnl_gamma 3 + log_k 2.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Fe+++ = FeSO4+ - -llnl_gamma 4.0 - log_k +1.9276 - -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ + +SO4-2 + Fe+3 = FeSO4+ + -llnl_gamma 4 + log_k 1.9276 + -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ # Enthalpy of formation: -932.001 kJ/mol - -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001 + -analytic 2.5178e+2 1.008e-1 -6.0977e+3 -1.0483e+2 -9.5223e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Gd+++ = Gd(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+ +2 HAcetate + Gd+3 = Gd(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9625 + -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+ # Enthalpy of formation: -401.74 kcal/mol - -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005 + -analytic -4.3124e+1 1.2995e-4 -4.3494e+2 1.3677e+1 5.1224e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Gd+++ = Gd(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3 +3 HAcetate + Gd+3 = Gd(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3489 + -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3 # Enthalpy of formation: -521.58 kcal/mol - -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005 + -analytic -8.8296e+1 -5.0939e-3 1.2268e+3 2.8513e+1 6.0745e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Gd+++ = Gd(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- +2 HCO3- + Gd+3 = Gd(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Gd+++ = Gd(HPO4)2- - -llnl_gamma 4.0 - log_k +9.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- + +2 HPO4-2 + Gd+3 = Gd(HPO4)2- + -llnl_gamma 4 + log_k 9.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with GdO2- #4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -33.8803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Gd+++ = Gd(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 + +2 HPO4-2 + Gd+3 = Gd(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Gd+++ = Gd(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- + +2 SO4-2 + Gd+3 = Gd(SO4)2- + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Gd+++ + 1.0000 HAcetate = GdAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2 + +Gd+3 + HAcetate = GdAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2 # Enthalpy of formation: -283.1 kcal/mol - -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005 + -analytic -1.4118e+1 1.666e-3 -7.5206e+2 4.2614e+0 3.1187e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Gd+++ = GdCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4 + log_k -2.479 + -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ # Enthalpy of formation: -307.6 kcal/mol - -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002 + -analytic 2.3628e+2 5.41e-2 -7.0746e+3 -9.3413e+1 -1.1046e+2 # -Range: 0-300 -1.0000 Gd+++ + 1.0000 Cl- = GdCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 # Enthalpy of formation: -200.6 kcal/mol - -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001 + -analytic 8.075e+1 3.8524e-2 -1.8591e+3 -3.4621e+1 -2.9034e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Gd+++ = GdCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ # Enthalpy of formation: -239 kcal/mol - -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001 + -analytic 2.1754e+2 8.0996e-2 -5.6121e+3 -9.0067e+1 -8.7635e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Gd+++ = GdCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 # Enthalpy of formation: -280.2 kcal/mol - -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002 + -analytic 4.1398e+2 1.2829e-1 -1.123e+4 -1.677e+2 -1.7535e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Gd+++ = GdCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- # Enthalpy of formation: -324.3 kcal/mol - -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002 + -analytic 4.7684e+2 1.3157e-1 -1.3068e+4 -1.9118e+2 -2.0405e+2 # -Range: 0-300 -1.0000 Gd+++ + 1.0000 F- = GdF++ - -llnl_gamma 4.5 - log_k +4.5886 - -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 +Gd+3 + F- = GdF+2 + -llnl_gamma 4.5 + log_k 4.5886 + -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 # Enthalpy of formation: -239.3 kcal/mol - -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001 + -analytic 1.006e+2 4.2181e-2 -2.6024e+3 -4.0347e+1 -4.0637e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Gd+++ = GdF2+ - -llnl_gamma 4.0 - log_k +7.9311 - -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ +2 F- + Gd+3 = GdF2+ + -llnl_gamma 4 + log_k 7.9311 + -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ # Enthalpy of formation: -321.8 kcal/mol - -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001 + -analytic 2.3793e+2 8.4732e-2 -5.495e+3 -9.5689e+1 -8.5815e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Gd+++ = GdF3 - -llnl_gamma 3.0 - log_k +10.4673 - -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 +3 F- + Gd+3 = GdF3 + -llnl_gamma 3 + log_k 10.4673 + -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 # Enthalpy of formation: -407.4 kcal/mol - -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002 + -analytic 4.4257e+2 1.35e-1 -1.0377e+4 -1.768e+2 -1.6205e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Gd+++ = GdF4- - -llnl_gamma 4.0 - log_k +12.4904 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- +4 F- + Gd+3 = GdF4- + -llnl_gamma 4 + log_k 12.4904 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- # Enthalpy of formation: -497.3 kcal/mol - -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002 + -analytic 4.9026e+2 1.3534e-1 -1.0586e+4 -1.9501e+2 -1.6533e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++ = GdH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 # Enthalpy of formation: -476.6 kcal/mol - -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000 + -analytic 1.1058e+2 6.4124e-2 1.3451e+2 -4.8758e+1 2.066e+0 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Gd+++ = GdHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 # Enthalpy of formation: -326.7 kcal/mol - -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000 + -analytic 4.1973e+1 3.2521e-2 -2.3475e+2 -1.9864e+1 -3.6757e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Gd+++ = GdHPO4+ - -llnl_gamma 4.0 - log_k -185.109 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ +HPO4-2 + Gd+3 = GdHPO4+ + -llnl_gamma 4 + log_k -185.109 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Gd+++ = GdNO3++ - -llnl_gamma 4.5 - log_k +0.4347 - -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 # Enthalpy of formation: -219.8 kcal/mol - -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001 + -analytic 2.0253e+1 2.6372e-2 1.8785e+3 -1.3723e+1 2.9306e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Gd+++ = GdO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4 + log_k -16.337 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ # Enthalpy of formation: -205.5 kcal/mol - -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002 + -analytic 2.0599e+2 3.2521e-2 -1.4547e+4 -7.4048e+1 -2.2705e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Gd+++ = GdO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.4333 - -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4 + log_k -34.4333 + -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- # Enthalpy of formation: -233 kcal/mol - -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005 + -analytic 1.2067e+2 6.6276e-3 -1.5531e+4 -4.0448e+1 -4.3587e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Gd+++ = GdO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.2707 - -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3 + log_k -25.2707 + -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H # Enthalpy of formation: -247.2 kcal/mol - -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002 + -analytic 3.6324e+2 4.7938e-2 -2.4275e+4 -1.2988e+2 -3.7889e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Gd+++ = GdOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 # Enthalpy of formation: -213.4 kcal/mol - -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002 + -analytic 8.3265e+1 1.4153e-2 -6.8229e+3 -2.9301e+1 -1.0649e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Gd+++ = GdPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 +HPO4-2 + Gd+3 = GdPO4 + H+ + -llnl_gamma 3 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Gd+++ = GdSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4 + log_k -3.687 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ # Enthalpy of formation: -376.8 kcal/mol - -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002 + -analytic 3.0783e+2 8.6798e-2 -1.1246e+4 -1.2109e+2 -1.7557e+2 # -Range: 0-300 -1.0000 O_phthalate-2 + 1.0000 H+ = H(O_phthalate)- - -llnl_gamma 4.0 - log_k +5.4080 - -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- +O_phthalate-2 + H+ = H(O_phthalate)- + -llnl_gamma 4 + log_k 5.408 + -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 CrO4-- = H2CrO4 - -llnl_gamma 3.0 - log_k +5.1750 - -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 + +2 H+ + CrO4-2 = H2CrO4 + -llnl_gamma 3 + log_k 5.175 + -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 # Enthalpy of formation: -200.364 kcal/mol - -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002 + -analytic 4.2958e+2 1.4939e-1 -1.1474e+4 -1.7396e+2 -1.9499e+2 # -Range: 0-200 -2.0000 H+ + 2.0000 F- = H2F2 - -llnl_gamma 3.0 - log_k +6.7680 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 +2 H+ + 2 F- = H2F2 + -llnl_gamma 3 + log_k 6.768 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ = H2P2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +12.0709 - -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4 + log_k 12.0709 + -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 # Enthalpy of formation: -544.6 kcal/mol - -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001 + -analytic 1.4825e+2 6.7021e-2 -2.8329e+3 -5.9251e+1 -4.4248e+1 # -Range: 0-300 -3.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = H2PO3F +1.0000 H2O - -llnl_gamma 3.0 - log_k +12.1047 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F +3 H+ + HPO4-2 + F- = H2PO3F + H2O + -llnl_gamma 3 + log_k 12.1047 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ = H2PO4- - -llnl_gamma 4.0 - log_k +7.2054 - -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4 + log_k 7.2054 + -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- # Enthalpy of formation: -309.82 kcal/mol - -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001 + -analytic 8.2149e+1 3.4077e-2 -1.0431e+3 -3.297e+1 -1.6301e+1 # -Range: 0-300 #1.0000 HS- + 1.0000 H+ = H2S -# -llnl_gamma 3.0 +# -llnl_gamma 3.0 # log_k +6.99 # -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001 # -Range: 0-300 -# these (above) H2S values are from +# these (above) H2S values are from # Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198. # values below are the original Thermo.com.v8.r6.230 data from somewhere -1.0000 HS- + 1.0000 H+ = H2S - -llnl_gamma 3.0 - log_k +6.9877 - -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S +HS- + H+ = H2S + -llnl_gamma 3 + log_k 6.9877 + -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S # Enthalpy of formation: -9.001 kcal/mol - -analytic 3.9283e+001 2.8727e-002 1.3477e+003 -1.8331e+001 2.1018e+001 + -analytic 3.9283e+1 2.8727e-2 1.3477e+3 -1.8331e+1 2.1018e+1 # -Range: 0-300 -2.0000 H+ + 1.0000 SO3-- = H2SO3 - -llnl_gamma 3.0 - log_k +9.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 +2 H+ + SO3-2 = H2SO3 + -llnl_gamma 3 + log_k 9.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 SO4-- = H2SO4 - -llnl_gamma 3.0 - log_k -1.0209 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 + +2 H+ + SO4-2 = H2SO4 + -llnl_gamma 3 + log_k -1.0209 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 Se-- = H2Se - -llnl_gamma 3.0 - log_k +18.7606 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se + +2 H+ + Se-2 = H2Se + -llnl_gamma 3 + log_k 18.7606 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se # Enthalpy of formation: 19.412 kJ/mol - -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001 + -analytic 3.6902e+2 1.2855e-1 -5.59e+3 -1.4946e+2 -9.5054e+1 # -Range: 0-200 -2.0000 H+ + 1.0000 SeO3-- = H2SeO3 - -llnl_gamma 3.0 - log_k +9.8589 - -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 +2 H+ + SeO3-2 = H2SeO3 + -llnl_gamma 3 + log_k 9.8589 + -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 # Enthalpy of formation: -507.469 kJ/mol - -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001 + -analytic 2.785e+2 1.046e-1 -5.4934e+3 -1.1371e+2 -9.3383e+1 # -Range: 0-200 -2.0000 H2O + 1.0000 SiO2 = H2SiO4-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -22.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 +2 H2O + SiO2 = H2SiO4-2 + 2 H+ + -llnl_gamma 4 + log_k -22.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 TcO4-- = H2TcO4 - -llnl_gamma 3.0 - log_k +9.0049 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 + +2 H+ + TcO4-2 = H2TcO4 + -llnl_gamma 3 + log_k 9.0049 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0922 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- + +2 H2O + VO2+ = H2VO4- + 2 H+ + -llnl_gamma 4 + log_k -7.0922 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- # Enthalpy of formation: -0 kcal/mol - -analytic 1.7105e+001 -1.7503e-002 -4.2671e+003 -1.8910e+000 -6.6589e+001 + -analytic 1.7105e+1 -1.7503e-2 -4.2671e+3 -1.891e+0 -6.6589e+1 # -Range: 0-300 -1.0000 H2AsO4- + 1.0000 H+ = H3AsO4 - -llnl_gamma 3.0 - log_k +2.2492 - -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 +H2AsO4- + H+ = H3AsO4 + -llnl_gamma 3 + log_k 2.2492 + -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 # Enthalpy of formation: -902.381 kJ/mol - -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001 + -analytic 1.4043e+2 4.6288e-2 -3.5868e+3 -5.656e+1 -6.0957e+1 # -Range: 0-200 -3.0000 H+ + 2.0000 HPO4-- = H3P2O7- +1.0000 H2O - -llnl_gamma 4.0 - log_k +14.4165 - -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4 + log_k 14.4165 + -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- # Enthalpy of formation: -544.1 kcal/mol - -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001 + -analytic 2.3157e+2 1.0161e-1 -4.3723e+3 -9.405e+1 -6.8295e+1 # -Range: 0-300 -2.0000 H+ + 1.0000 HPO4-- = H3PO4 - -llnl_gamma 3.0 - log_k +9.3751 - -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3 + log_k 9.3751 + -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 # Enthalpy of formation: -307.92 kcal/mol - -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001 + -analytic 1.838e+2 6.732e-2 -3.7792e+3 -7.3463e+1 -5.9025e+1 # -Range: 0-300 -8.0000 H2O + 4.0000 SiO2 = H4(H2SiO4)4---- +4.0000 H+ - -llnl_gamma 4.0 - log_k -35.94 - -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 +8 H2O + 4 SiO2 = H4(H2SiO4)4-4 + 4 H+ + -llnl_gamma 4 + log_k -35.94 + -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 # Enthalpy of formation: -0 kcal/mol - -4.0000 H+ + 2.0000 HPO4-- = H4P2O7 +1.0000 H2O - -llnl_gamma 3.0 - log_k +15.9263 - -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3 + log_k 15.9263 + -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 # Enthalpy of formation: -2268.6 kJ/mol - -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002 + -analytic 6.9026e+2 2.4309e-1 -1.6165e+4 -2.7989e+2 -2.7475e+2 # -Range: 0-200 -8.0000 H2O + 4.0000 SiO2 = H6(H2SiO4)4-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 +8 H2O + 4 SiO2 = H6(H2SiO4)4-2 + 2 H+ + -llnl_gamma 4 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Al+++ = HAlO2 +3.0000 H+ - -llnl_gamma 3.0 - log_k -16.4329 - -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 + +2 H2O + Al+3 = HAlO2 + 3 H+ + -llnl_gamma 3 + log_k -16.4329 + -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 # Enthalpy of formation: -230.73 kcal/mol - -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002 + -analytic 4.2012e+1 1.998e-2 -7.7847e+3 -1.547e+1 -1.2149e+2 # -Range: 0-300 -1.0000 H2AsO3- + 1.0000 H+ = HAsO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k 9.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 +H2AsO3- + H+ = HAsO2 + H2O + -llnl_gamma 3 + log_k 9.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 # Enthalpy of formation: -0 kcal/mol - -analytic 3.1290e+002 9.3052e-002 -6.5052e+003 -1.2510e+002 -1.1058e+002 + -analytic 3.129e+2 9.3052e-2 -6.5052e+3 -1.251e+2 -1.1058e+2 # -Range: 0-200 -1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F- = HAsO3F- +1.0000 H2O - -llnl_gamma 4.0 - log_k +46.1158 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- +H2AsO4- + H+ + F- = HAsO3F- + H2O + -llnl_gamma 4 + log_k 46.1158 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- # Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO4- = HAsO4-- +1.0000 H+ - -llnl_gamma 4.0 - log_k -6.7583 - -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 + +H2AsO4- = HAsO4-2 + H+ + -llnl_gamma 4 + log_k -6.7583 + -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 # Enthalpy of formation: -216.62 kcal/mol - -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001 + -analytic -8.4546e+1 -3.463e-2 1.1829e+3 3.3997e+1 1.8483e+1 # -Range: 0-300 -3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3- = HAsS2 +3.0000 H2O - -llnl_gamma 3.0 - log_k +30.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 +3 H+ + 2 HS- + H2AsO3- = HAsS2 + 3 H2O + -llnl_gamma 3 + log_k 30.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 BrO- = HBrO - -llnl_gamma 3.0 - log_k +8.3889 - -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO + +H+ + BrO- = HBrO + -llnl_gamma 3 + log_k 8.3889 + -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 Cyanide- = HCyanide - -llnl_gamma 3.0 - log_k +9.2359 - -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide + +H+ + Cyanide- = HCyanide + -llnl_gamma 3 + log_k 9.2359 + -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide # Enthalpy of formation: 25.6 kcal/mol - -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001 + -analytic 1.0536e+1 2.3105e-2 3.3038e+3 -7.7786e+0 5.155e+1 # -Range: 0-300 -1.0000 H+ + 1.0000 Cl- = HCl - -llnl_gamma 3.0 - log_k -0.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCl +H+ + Cl- = HCl + -llnl_gamma 3 + log_k -0.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCl # Enthalpy of formation: -0 kcal/mol - -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002 + -analytic 4.1893e+2 1.1103e-1 -1.1784e+4 -1.6697e+2 -1.84e+2 # -Range: 0-300 -1.0000 H+ + 1.0000 ClO- = HClO - -llnl_gamma 3.0 - log_k +7.5692 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO +H+ + ClO- = HClO + -llnl_gamma 3 + log_k 7.5692 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 ClO2- = HClO2 - -llnl_gamma 3.0 - log_k +3.1698 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 + +H+ + ClO2- = HClO2 + -llnl_gamma 3 + log_k 3.1698 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Co++ = HCoO2- +3.0000 H+ - -llnl_gamma 4.0 - log_k -21.243 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- + +2 H2O + Co+2 = HCoO2- + 3 H+ + -llnl_gamma 4 + log_k -21.243 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 CrO4-- = HCrO4- - -llnl_gamma 4.0 - log_k +6.4944 - -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4 + log_k 6.4944 + -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- # Enthalpy of formation: -209.9 kcal/mol - -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000 + -analytic 4.4944e+1 3.274e-2 1.84e+2 -1.9722e+1 2.8578e+0 # -Range: 0-300 -1.0000 H+ + 1.0000 F- = HF - -llnl_gamma 3.0 - log_k +3.1681 - -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF +H+ + F- = HF + -llnl_gamma 3 + log_k 3.1681 + -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF # Enthalpy of formation: -76.835 kcal/mol - -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001 + -analytic 8.6626e+1 3.2861e-2 -2.3026e+3 -3.4559e+1 -3.5956e+1 # -Range: 0-300 -2.0000 F- + 1.0000 H+ = HF2- - -llnl_gamma 4.0 - log_k +2.5509 - -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- +2 F- + H+ = HF2- + -llnl_gamma 4 + log_k 2.5509 + -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- # Enthalpy of formation: -155.34 kcal/mol - -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001 + -analytic 1.4359e+2 4.0866e-2 -4.6776e+3 -5.5574e+1 -7.3032e+1 # -Range: 0-300 -1.0000 IO3- + 1.0000 H+ = HIO3 - -llnl_gamma 3.0 - log_k +0.4915 - -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 +IO3- + H+ = HIO3 + -llnl_gamma 3 + log_k 0.4915 + -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 N3- + 1.0000 H+ = HN3 - -llnl_gamma 3.0 - log_k +4.7001 - -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 + +N3- + H+ = HN3 + -llnl_gamma 3 + log_k 4.7001 + -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 # Enthalpy of formation: 260.14 kJ/mol - -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001 + -analytic 6.9976e+1 2.4359e-2 -7.1947e+2 -2.8339e+1 -1.2242e+1 # -Range: 0-200 -1.0000 NO2- + 1.0000 H+ = HNO2 - -llnl_gamma 3.0 - log_k +3.2206 - -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 +NO2- + H+ = HNO2 + -llnl_gamma 3 + log_k 3.2206 + -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 # Enthalpy of formation: -119.382 kJ/mol - -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005 + -analytic 1.9653e+0 -1.1603e-4 0e+0 0e+0 1.1569e+5 # -Range: 0-200 -1.0000 NO3- + 1.0000 H+ = HNO3 - -llnl_gamma 3.0 - log_k -1.3025 - -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 +NO3- + H+ = HNO3 + -llnl_gamma 3 + log_k -1.3025 + -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 # Enthalpy of formation: -45.41 kcal/mol - -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001 + -analytic 9.9744e+1 3.4866e-2 -3.0975e+3 -4.083e+1 -4.8363e+1 # -Range: 0-300 -2.0000 HPO4-- + 1.0000 H+ = HP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k +5.4498 - -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4 + log_k 5.4498 + -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 # Enthalpy of formation: -2274.99 kJ/mol - -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002 + -analytic 3.9159e+2 1.5438e-1 -8.7071e+3 -1.6283e+2 -1.3598e+2 # -Range: 0-300 -2.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = HPO3F- +1.0000 H2O - -llnl_gamma 4.0 - log_k +11.2988 - -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- +2 H+ + HPO4-2 + F- = HPO3F- + H2O + -llnl_gamma 4 + log_k 11.2988 + -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- # Enthalpy of formation: -0 kcal/mol - -1.0000 RuO4 + 1.0000 H2O = HRuO5- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.5244 - -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- + +RuO4 + H2O = HRuO5- + H+ + -llnl_gamma 4 + log_k -11.5244 + -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 S2O3-- = HS2O3- - -llnl_gamma 4.0 - log_k 1.0139 - -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- + +H+ + S2O3-2 = HS2O3- + -llnl_gamma 4 + log_k 1.0139 + -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO3-- + 1.0000 H+ = HSO3- - -llnl_gamma 4.0 - log_k +7.2054 - -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- + +SO3-2 + H+ = HSO3- + -llnl_gamma 4 + log_k 7.2054 + -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- # Enthalpy of formation: -149.67 kcal/mol - -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000 + -analytic 5.5899e+1 3.3623e-2 -5.012e+2 -2.304e+1 -7.8373e+0 # -Range: 0-300 -1.0000 SO4-- + 1.0000 H+ = HSO4- - -llnl_gamma 4.0 - log_k +1.9791 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- +SO4-2 + H+ = HSO4- + -llnl_gamma 4 + log_k 1.9791 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- # Enthalpy of formation: -212.5 kcal/mol - -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001 + -analytic 4.9619e+1 3.0368e-2 -1.1558e+3 -2.1335e+1 -1.8051e+1 # -Range: 0-300 -4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3 = HSb2S4- +6.0000 H2O - -llnl_gamma 4.0 - log_k +50.6100 - -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- +4 HS- + 3 H+ + 2 Sb(OH)3 = HSb2S4- + 6 H2O + -llnl_gamma 4 + log_k 50.61 + -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- # Enthalpy of formation: -0 kcal/mol - -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002 + -analytic 1.754e+2 8.2177e-2 1.0786e+4 -7.4874e+1 1.6826e+2 # -Range: 0-300 -1.0000 SeO3-- + 1.0000 H+ = HSeO3- - -llnl_gamma 4.0 - log_k +7.2861 - -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- +SeO3-2 + H+ = HSeO3- + -llnl_gamma 4 + log_k 7.2861 + -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- # Enthalpy of formation: -122.98 kcal/mol - -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000 + -analytic 5.0427e+1 3.225e-2 2.9603e+2 -2.1711e+1 4.6044e+0 # -Range: 0-300 -1.0000 SeO4-- + 1.0000 H+ = HSeO4- - -llnl_gamma 4.0 - log_k +1.9058 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- +SeO4-2 + H+ = HSeO4- + -llnl_gamma 4 + log_k 1.9058 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- # Enthalpy of formation: -139 kcal/mol - -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001 + -analytic 1.416e+2 3.9801e-2 -4.5392e+3 -5.5088e+1 -7.0872e+1 # -Range: 0-300 -1.0000 SiO2 + 1.0000 H2O = HSiO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.9525 - -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4 + log_k -9.9525 + -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- # Enthalpy of formation: -271.88 kcal/mol - -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006 + -analytic 6.4211e+1 -2.4872e-2 -1.2707e+4 -1.4681e+1 1.0853e+6 # -Range: 0-300 -1.0000 TcO4-- + 1.0000 H+ = HTcO4- - -llnl_gamma 4.0 - log_k +8.7071 - -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- +TcO4-2 + H+ = HTcO4- + -llnl_gamma 4 + log_k 8.7071 + -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = HVO4-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.1553 - -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 + +2 H2O + VO2+ = HVO4-2 + 3 H+ + -llnl_gamma 4 + log_k -15.1553 + -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 # Enthalpy of formation: -0 kcal/mol - -analytic -7.0660e+001 -5.2457e-002 -3.5380e+003 3.3534e+001 -5.5186e+001 + -analytic -7.066e+1 -5.2457e-2 -3.538e+3 3.3534e+1 -5.5186e+1 # -Range: 0-300 -5.0000 H2O + 1.0000 Hf++++ = Hf(OH)5- +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- +5 H2O + Hf+4 = Hf(OH)5- + 5 H+ + -llnl_gamma 4 + log_k -17.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- # Enthalpy of formation: -0 kcal/mol - -1.0000 Hf++++ + 1.0000 H2O = HfOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.2951 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 + +Hf+4 + H2O = HfOH+3 + H+ + -llnl_gamma 5 + log_k -0.2951 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Hg++ = Hg(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -2.6242 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2 + +2 HAcetate + Hg+2 = Hg(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -2.6242 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2 # Enthalpy of formation: -198.78 kcal/mol - -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005 + -analytic -2.1959e+1 2.7774e-3 -3.25e+3 7.7351e+0 9.1508e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Hg++ = Hg(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -4.3247 - -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3- +3 HAcetate + Hg+2 = Hg(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -4.3247 + -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3- # Enthalpy of formation: -321.9 kcal/mol - -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006 + -analytic 2.1656e+1 -2.0392e-3 -1.2866e+4 -3.2932e+0 2.3073e+6 # -Range: 0-300 -1.0000 Hg++ + 1.0000 HAcetate = HgAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.4691 - -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+ +Hg+2 + HAcetate = HgAcetate+ + H+ + -llnl_gamma 4 + log_k -0.4691 + -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+ # Enthalpy of formation: -79.39 kcal/mol - -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005 + -analytic -1.6355e+1 1.9446e-3 -2.6676e+2 5.1978e+0 2.9805e+5 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ho+++ = Ho(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+ +2 HAcetate + Ho+3 = Ho(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9844 + -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+ # Enthalpy of formation: -407.93 kcal/mol - -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005 + -analytic -2.7925e+1 2.5599e-3 -1.4779e+3 8.0785e+0 6.3736e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Ho+++ = Ho(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3 +3 HAcetate + Ho+3 = Ho(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3783 + -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3 # Enthalpy of formation: -528.67 kcal/mol - -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005 + -analytic -6.5547e+1 -1.1963e-4 -1.8887e+2 1.9796e+1 7.9041e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Ho+++ = Ho(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- +2 HCO3- + Ho+3 = Ho(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ho+++ = Ho(HPO4)2- - -llnl_gamma 4.0 - log_k +9.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- + +2 HPO4-2 + Ho+3 = Ho(HPO4)2- + -llnl_gamma 4 + log_k 9.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ho+++ = Ho(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.3437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 + +2 HPO4-2 + Ho+3 = Ho(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.3437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Ho+++ = Ho(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- + +2 SO4-2 + Ho+3 = Ho(SO4)2- + -llnl_gamma 4 + log_k 4.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Ho+++ + 1.0000 HAcetate = HoAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2 + +Ho+3 + HAcetate = HoAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2 # Enthalpy of formation: -288.52 kcal/mol - -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005 + -analytic -1.8265e+1 1.0753e-3 -6.0695e+2 5.7211e+0 3.3055e+5 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HCO3- = HoCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.2591 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ +Ho+3 + HCO3- = HoCO3+ + H+ + -llnl_gamma 4 + log_k -2.2591 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ # Enthalpy of formation: -312.6 kcal/mol - -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002 + -analytic 2.3773e+2 5.4448e-2 -6.9916e+3 -9.4063e+1 -1.0917e+2 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 Cl- = HoCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 +Ho+3 + Cl- = HoCl+2 + -llnl_gamma 4.5 + log_k 0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 # Enthalpy of formation: -205.6 kcal/mol - -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001 + -analytic 7.3746e+1 3.7733e-2 -1.5627e+3 -3.2126e+1 -2.4407e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ho+++ = HoCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ +2 Cl- + Ho+3 = HoCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ # Enthalpy of formation: -244.6 kcal/mol - -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001 + -analytic 1.9928e+2 7.9025e-2 -4.7775e+3 -8.3582e+1 -7.4607e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Ho+++ = HoCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 +3 Cl- + Ho+3 = HoCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 # Enthalpy of formation: -286.4 kcal/mol - -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002 + -analytic 3.8608e+2 1.2638e-1 -9.8339e+3 -1.5809e+2 -1.5356e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Ho+++ = HoCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- +4 Cl- + Ho+3 = HoCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- # Enthalpy of formation: -331.7 kcal/mol - -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002 + -analytic 4.2179e+2 1.2576e-1 -1.0495e+4 -1.7172e+2 -1.6388e+2 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 F- = HoF++ - -llnl_gamma 4.5 - log_k +4.7352 - -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 +Ho+3 + F- = HoF+2 + -llnl_gamma 4.5 + log_k 4.7352 + -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 # Enthalpy of formation: -243.8 kcal/mol - -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001 + -analytic 9.5294e+1 4.1702e-2 -2.446e+3 -3.8296e+1 -3.8195e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Ho+++ = HoF2+ - -llnl_gamma 4.0 - log_k +8.2976 - -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ +2 F- + Ho+3 = HoF2+ + -llnl_gamma 4 + log_k 8.2976 + -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ # Enthalpy of formation: -326.5 kcal/mol - -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001 + -analytic 2.233e+2 8.3497e-2 -4.9105e+3 -9.0272e+1 -7.669e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Ho+++ = HoF3 - -llnl_gamma 3.0 - log_k +10.9071 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 +3 F- + Ho+3 = HoF3 + -llnl_gamma 3 + log_k 10.9071 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 # Enthalpy of formation: -412.5 kcal/mol - -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002 + -analytic 4.1587e+2 1.3308e-1 -9.2193e+3 -1.6717e+2 -1.4398e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Ho+++ = HoF4- - -llnl_gamma 4.0 - log_k +13.0035 - -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- +4 F- + Ho+3 = HoF4- + -llnl_gamma 4 + log_k 13.0035 + -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- # Enthalpy of formation: -503.4 kcal/mol - -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002 + -analytic 4.4575e+2 1.3182e-1 -8.5485e+3 -1.7916e+2 -1.3352e+2 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+ = HoH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 +Ho+3 + HPO4-2 + H+ = HoH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 # Enthalpy of formation: -482.1 kcal/mol - -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000 + -analytic 1.0273e+2 6.3161e-2 5.516e+2 -4.6035e+1 8.5766e+0 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HCO3- = HoHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 +Ho+3 + HCO3- = HoHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 # Enthalpy of formation: -332.1 kcal/mol - -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000 + -analytic 3.342e+1 3.1394e-2 1.9804e+2 -1.6859e+1 3.0801e+0 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HPO4-- = HoHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ +Ho+3 + HPO4-2 = HoHPO4+ + -llnl_gamma 4 + log_k 5.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Ho+++ = HoNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 + +NO3- + Ho+3 = HoNO3+2 + -llnl_gamma 4.5 + log_k 0.2148 + -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 # Enthalpy of formation: -225.6 kcal/mol - -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001 + -analytic 1.1069e+1 2.5142e-2 2.3943e+3 -1.065e+1 3.7358e+1 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 H2O = HoO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.0438 - -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ +Ho+3 + H2O = HoO+ + 2 H+ + -llnl_gamma 4 + log_k -16.0438 + -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ # Enthalpy of formation: -211.4 kcal/mol - -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002 + -analytic 1.9152e+2 3.0627e-2 -1.3817e+4 -6.8846e+1 -2.1565e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Ho+++ = HoO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.4804 - -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- +2 H2O + Ho+3 = HoO2- + 4 H+ + -llnl_gamma 4 + log_k -33.4804 + -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- # Enthalpy of formation: -240 kcal/mol - -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002 + -analytic 1.7987e+2 1.2731e-2 -2.0007e+4 -6.0642e+1 -3.1224e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Ho+++ = HoO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.5377 - -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H +2 H2O + Ho+3 = HoO2H + 3 H+ + -llnl_gamma 3 + log_k -24.5377 + -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H # Enthalpy of formation: -253.8 kcal/mol - -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002 + -analytic 3.3877e+2 4.6282e-2 -2.2925e+4 -1.2133e+2 -3.5782e+2 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 H2O = HoOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.7609 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 +Ho+3 + H2O = HoOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 # Enthalpy of formation: -219 kcal/mol - -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001 + -analytic 7.1326e+1 1.2657e-2 -6.2461e+3 -2.5018e+1 -9.7485e+1 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HPO4-- = HoPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 +Ho+3 + HPO4-2 = HoPO4 + H+ + -llnl_gamma 3 + log_k 0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ho+++ = HoSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ + +SO4-2 + Ho+3 = HoSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ # Enthalpy of formation: -381.5 kcal/mol - -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002 + -analytic 3.0709e+2 8.6579e-2 -9.0693e+3 -1.2078e+2 -1.4161e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 K+ = K(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.2914 - -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2- +2 HAcetate + K+ = K(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -10.2914 + -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2- # Enthalpy of formation: -292.9 kcal/mol - -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002 + -analytic -2.3036e+2 -4.6369e-2 7.0305e+3 8.4997e+1 1.0977e+2 # -Range: 0-300 -1.0000 K+ + 1.0000 Br- = KBr - -llnl_gamma 3.0 - log_k -1.7372 - -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr +K+ + Br- = KBr + -llnl_gamma 3 + log_k -1.7372 + -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr # Enthalpy of formation: -86.32 kcal/mol - -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001 + -analytic 1.132e+2 3.4227e-2 -3.6401e+3 -4.5633e+1 -5.6833e+1 # -Range: 0-300 -1.0000 K+ + 1.0000 HAcetate = KAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0211 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate +K+ + HAcetate = KAcetate + H+ + -llnl_gamma 3 + log_k -5.0211 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate # Enthalpy of formation: -175.22 kcal/mol - -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005 + -analytic -2.6676e-1 -3.2675e-3 -1.7143e+3 -7.1907e-3 1.7726e+5 # -Range: 0-300 -1.0000 K+ + 1.0000 Cl- = KCl - -llnl_gamma 3.0 - log_k -1.4946 - -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl +K+ + Cl- = KCl + -llnl_gamma 3 + log_k -1.4946 + -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl # Enthalpy of formation: -96.81 kcal/mol - -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001 + -analytic 1.365e+2 3.8405e-2 -4.4014e+3 -5.4421e+1 -6.8721e+1 # -Range: 0-300 -1.0000 K+ + 1.0000 HPO4-- = KHPO4- - -llnl_gamma 4.0 - log_k +0.7800 - -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- +K+ + HPO4-2 = KHPO4- + -llnl_gamma 4 + log_k 0.78 + -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 K+ + 1.0000 H+ = KHSO4 - -llnl_gamma 3.0 - log_k +0.8136 - -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3 + log_k 0.8136 + -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 # Enthalpy of formation: -270.54 kcal/mol - -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001 + -analytic 1.262e+2 5.7349e-2 -3.367e+3 -5.3003e+1 -5.2576e+1 # -Range: 0-300 -1.0000 K+ + 1.0000 I- = KI - -llnl_gamma 3.0 - log_k -1.598 - -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI +K+ + I- = KI + -llnl_gamma 3 + log_k -1.598 + -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI # Enthalpy of formation: -71.68 kcal/mol - -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001 + -analytic 1.0816e+2 3.3683e-2 -3.2143e+3 -4.4054e+1 -5.0187e+1 # -Range: 0-300 -1.0000 K+ + 1.0000 H2O = KOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -14.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction KOH +K+ + H2O = KOH + H+ + -llnl_gamma 3 + log_k -14.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction KOH # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 K+ = KP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k -1.4286 - -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 + +2 HPO4-2 + K+ = KP2O7-3 + H2O + -llnl_gamma 4 + log_k -1.4286 + -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 # Enthalpy of formation: -2516.36 kJ/mol - -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002 + -analytic 4.193e+2 1.4676e-1 -1.1169e+4 -1.7255e+2 -1.7441e+2 # -Range: 0-300 -1.0000 SO4-- + 1.0000 K+ = KSO4- - -llnl_gamma 4.0 - log_k +0.8796 - -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- +SO4-2 + K+ = KSO4- + -llnl_gamma 4 + log_k 0.8796 + -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- # Enthalpy of formation: -276.98 kcal/mol - -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001 + -analytic 9.9073e+1 3.7817e-2 -2.1628e+3 -4.1297e+1 -3.3779e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 La+++ = La(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.3949 - -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+ +2 HAcetate + La+3 = La(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.3949 + -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+ # Enthalpy of formation: -407.33 kcal/mol - -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005 + -analytic -1.2805e+1 2.8482e-3 -2.2521e+3 2.9108e+0 6.1659e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 La+++ = La(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.5982 - -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3 +3 HAcetate + La+3 = La(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.5982 + -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3 # Enthalpy of formation: -527.92 kcal/mol - -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005 + -analytic -3.3456e+1 1.2371e-3 -1.5978e+3 8.6343e+0 7.5717e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 La+++ = La(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- +2 HCO3- + La+3 = La(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 La+++ = La(HPO4)2- - -llnl_gamma 4.0 - log_k +8.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- + +2 HPO4-2 + La+3 = La(HPO4)2- + -llnl_gamma 4 + log_k 8.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 La+++ = La(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 + +2 HPO4-2 + La+3 = La(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -7.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 La+++ = La(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- + +2 SO4-2 + La+3 = La(SO4)2- + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 La+++ + 2.0000 H2O = La2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -22.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 + +2 La+3 + 2 H2O = La2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -22.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -9.0000 H2O + 5.0000 La+++ = La5(OH)9+6 +9.0000 H+ - -llnl_gamma 6.0 - log_k -71.1557 - -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 + +9 H2O + 5 La+3 = La5(OH)9+6 + 9 H+ + -llnl_gamma 6 + log_k -71.1557 + -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 # Enthalpy of formation: -0 kcal/mol - -1.0000 La+++ + 1.0000 HAcetate = LaAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2063 - -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2 + +La+3 + HAcetate = LaAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.2063 + -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2 # Enthalpy of formation: -288.71 kcal/mol - -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005 + -analytic -1.0803e+1 8.5239e-4 -1.1143e+3 3.3273e+0 3.4305e+5 # -Range: 0-300 -1.0000 La+++ + 1.0000 HCO3- = LaCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.212 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ +La+3 + HCO3- = LaCO3+ + H+ + -llnl_gamma 4 + log_k -3.212 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ # Enthalpy of formation: -313.1 kcal/mol - -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002 + -analytic 2.3046e+2 5.2419e-2 -7.1063e+3 -9.1109e+1 -1.1095e+2 # -Range: 0-300 -1.0000 La+++ + 1.0000 Cl- = LaCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 +La+3 + Cl- = LaCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 # Enthalpy of formation: -206.1 kcal/mol - -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001 + -analytic 7.5802e+1 3.6641e-2 -1.7234e+3 -3.2578e+1 -2.6914e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 La+++ = LaCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ +2 Cl- + La+3 = LaCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ # Enthalpy of formation: -244.9 kcal/mol - -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001 + -analytic 2.1632e+2 7.9274e-2 -5.5883e+3 -8.94e+1 -8.7264e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 La+++ = LaCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 +3 Cl- + La+3 = LaCl3 + -llnl_gamma 3 + log_k -0.3936 + -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 # Enthalpy of formation: -286.4 kcal/mol - -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002 + -analytic 4.221e+2 1.2792e-1 -1.1444e+4 -1.7062e+2 -1.7869e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 La+++ = LaCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- +4 Cl- + La+3 = LaCl4- + -llnl_gamma 4 + log_k -0.818 + -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- # Enthalpy of formation: -331.2 kcal/mol - -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002 + -analytic 4.8802e+2 1.3053e-1 -1.3344e+4 -1.9518e+2 -2.0836e+2 # -Range: 0-300 -1.0000 La+++ + 1.0000 F- = LaF++ - -llnl_gamma 4.5 - log_k +3.8556 - -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 +La+3 + F- = LaF+2 + -llnl_gamma 4.5 + log_k 3.8556 + -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 # Enthalpy of formation: -243.4 kcal/mol - -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001 + -analytic 9.6765e+1 4.0513e-2 -2.8042e+3 -3.8617e+1 -4.3785e+1 # -Range: 0-300 -2.0000 F- + 1.0000 La+++ = LaF2+ - -llnl_gamma 4.0 - log_k +6.6850 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ +2 F- + La+3 = LaF2+ + -llnl_gamma 4 + log_k 6.685 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ # Enthalpy of formation: -325.2 kcal/mol - -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001 + -analytic 2.3923e+2 8.3559e-2 -6.0536e+3 -9.5821e+1 -9.4531e+1 # -Range: 0-300 -3.0000 F- + 1.0000 La+++ = LaF3 - -llnl_gamma 3.0 - log_k +8.7081 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 +3 F- + La+3 = LaF3 + -llnl_gamma 3 + log_k 8.7081 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 # Enthalpy of formation: -410.2 kcal/mol - -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002 + -analytic 4.5123e+2 1.346e-1 -1.1334e+4 -1.7967e+2 -1.7699e+2 # -Range: 0-300 -4.0000 F- + 1.0000 La+++ = LaF4- - -llnl_gamma 4.0 - log_k +10.3647 - -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- +4 F- + La+3 = LaF4- + -llnl_gamma 4 + log_k 10.3647 + -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- # Enthalpy of formation: -500.1 kcal/mol - -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002 + -analytic 5.0747e+2 1.3563e-1 -1.1903e+4 -2.0108e+2 -1.8588e+2 # -Range: 0-300 -1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+ = LaH2PO4++ - -llnl_gamma 4.5 - log_k +9.7417 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 +La+3 + HPO4-2 + H+ = LaH2PO4+2 + -llnl_gamma 4.5 + log_k 9.7417 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 # Enthalpy of formation: -482.8 kcal/mol - -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000 + -analytic 1.053e+2 6.2177e-2 4.0686e+2 -4.6642e+1 6.3174e+0 # -Range: 0-300 -1.0000 La+++ + 1.0000 HCO3- = LaHCO3++ - -llnl_gamma 4.5 - log_k +1.9923 - -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 +La+3 + HCO3- = LaHCO3+2 + -llnl_gamma 4.5 + log_k 1.9923 + -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 # Enthalpy of formation: -332.9 kcal/mol - -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001 + -analytic 3.6032e+1 3.0405e-2 5.1281e+1 -1.7478e+1 7.8933e-1 # -Range: 0-300 -1.0000 La+++ + 1.0000 HPO4-- = LaHPO4+ - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ +La+3 + HPO4-2 = LaHPO4+ + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 La+++ = LaNO3++ - -llnl_gamma 4.5 - log_k +0.5813 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 + +NO3- + La+3 = LaNO3+2 + -llnl_gamma 4.5 + log_k 0.5813 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 # Enthalpy of formation: -226 kcal/mol - -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001 + -analytic 1.4136e+1 2.4247e-2 2.1998e+3 -1.1371e+1 3.4322e+1 # -Range: 0-300 -1.0000 La+++ + 1.0000 H2O = LaO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.1696 - -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ +La+3 + H2O = LaO+ + 2 H+ + -llnl_gamma 4 + log_k -18.1696 + -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ # Enthalpy of formation: -208.9 kcal/mol - -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002 + -analytic 1.8691e+2 2.9275e-2 -1.4385e+4 -6.6906e+1 -2.2452e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 La+++ = LaO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -40.8105 - -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- +2 H2O + La+3 = LaO2- + 4 H+ + -llnl_gamma 4 + log_k -40.8105 + -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- # Enthalpy of formation: -230.2 kcal/mol - -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002 + -analytic 1.8374e+2 1.2355e-2 -2.2472e+4 -6.1779e+1 -3.507e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 La+++ = LaO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -27.9095 - -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H +2 H2O + La+3 = LaO2H + 3 H+ + -llnl_gamma 3 + log_k -27.9095 + -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H # Enthalpy of formation: -249.5 kcal/mol - -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002 + -analytic 3.3862e+2 4.4808e-2 -2.4083e+4 -1.2088e+2 -3.7589e+2 # -Range: 0-300 -1.0000 La+++ + 1.0000 H2O = LaOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.6405 - -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 +La+3 + H2O = LaOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.6405 + -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 # Enthalpy of formation: -218.2 kcal/mol - -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001 + -analytic 6.5529e+1 1.1104e-2 -6.392e+3 -2.2646e+1 -9.976e+1 # -Range: 0-300 -1.0000 La+++ + 1.0000 HPO4-- = LaPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -1.3618 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 +La+3 + HPO4-2 = LaPO4 + H+ + -llnl_gamma 3 + log_k -1.3618 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 La+++ = LaSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ + +SO4-2 + La+3 = LaSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ # Enthalpy of formation: -382.6 kcal/mol - -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002 + -analytic 3.0657e+2 8.4093e-2 -9.1074e+3 -1.2019e+2 -1.422e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Li+ = Li(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.2674 - -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2- +2 HAcetate + Li+ = Li(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.2674 + -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2- # Enthalpy of formation: -304.67 kcal/mol - -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002 + -analytic -3.3702e+2 -6.0849e-2 1.1952e+4 1.2359e+2 1.8659e+2 # -Range: 0-300 -1.0000 Li+ + 1.0000 HAcetate = LiAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.4589 - -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate +Li+ + HAcetate = LiAcetate + H+ + -llnl_gamma 3 + log_k -4.4589 + -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate # Enthalpy of formation: -184.24 kcal/mol - -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005 + -analytic -3.8391e+0 -7.3938e-4 -1.0829e+3 3.4134e-1 2.1318e+5 # -Range: 0-300 -1.0000 Li+ + 1.0000 Cl- = LiCl - -llnl_gamma 3.0 - log_k -1.5115 - -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl +Li+ + Cl- = LiCl + -llnl_gamma 3 + log_k -1.5115 + -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl # Enthalpy of formation: -105.68 kcal/mol - -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001 + -analytic 1.2484e+2 4.1941e-2 -3.2439e+3 -5.1708e+1 -5.0655e+1 # -Range: 0-300 -1.0000 Li+ + 1.0000 H2O = LiOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH +Li+ + H2O = LiOH + H+ + -llnl_gamma 3 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Li+ = LiSO4- - -llnl_gamma 4.0 - log_k +0.7700 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- + +SO4-2 + Li+ = LiSO4- + -llnl_gamma 4 + log_k 0.77 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Lu+++ = Lu(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+ + +2 HAcetate + Lu+3 = Lu(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9625 + -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+ # Enthalpy of formation: -409.31 kcal/mol - -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005 + -analytic -2.7341e+1 2.5097e-3 -1.4157e+3 7.5026e+0 6.9682e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Lu+++ = Lu(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3 +3 HAcetate + Lu+3 = Lu(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3489 + -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3 # Enthalpy of formation: -531.62 kcal/mol - -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005 + -analytic -5.0225e+1 3.3508e-3 -6.2901e+2 1.3262e+1 9.0737e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Lu+++ = Lu(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- +2 HCO3- + Lu+3 = Lu(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -6.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Lu+++ = Lu(HPO4)2- - -llnl_gamma 4.0 - log_k +10.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- + +2 HPO4-2 + Lu+3 = Lu(HPO4)2- + -llnl_gamma 4 + log_k 10.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Lu+++ = Lu(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 + +2 HPO4-2 + Lu+3 = Lu(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Lu+++ = Lu(SO4)2- - -llnl_gamma 4.0 - log_k +5.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- + +2 SO4-2 + Lu+3 = Lu(SO4)2- + -llnl_gamma 4 + log_k 5.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Lu+++ + 1.0000 HAcetate = LuAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2 + +Lu+3 + HAcetate = LuAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2 # Enthalpy of formation: -288.534 kcal/mol - -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005 + -analytic -6.5982e+0 2.4512e-3 -1.2666e+3 1.4226e+0 4.0045e+5 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HCO3- = LuCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.0392 - -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ +Lu+3 + HCO3- = LuCO3+ + H+ + -llnl_gamma 4 + log_k -2.0392 + -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ # Enthalpy of formation: -314.1 kcal/mol - -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002 + -analytic 2.384e+2 5.4774e-2 -6.8317e+3 -9.45e+1 -1.0667e+2 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 Cl- = LuCl++ - -llnl_gamma 4.5 - log_k -0.0579 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 +Lu+3 + Cl- = LuCl+2 + -llnl_gamma 4.5 + log_k -0.0579 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 # Enthalpy of formation: -204.6 kcal/mol - -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001 + -analytic 6.6161e+1 3.6521e-2 -1.2938e+3 -2.9397e+1 -2.0209e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Lu+++ = LuCl2+ - -llnl_gamma 4.0 - log_k -0.6289 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ +2 Cl- + Lu+3 = LuCl2+ + -llnl_gamma 4 + log_k -0.6289 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ # Enthalpy of formation: -244 kcal/mol - -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001 + -analytic 1.8608e+2 7.7283e-2 -4.2349e+3 -7.9007e+1 -6.6137e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Lu+++ = LuCl3 - -llnl_gamma 3.0 - log_k -1.1999 - -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 +3 Cl- + Lu+3 = LuCl3 + -llnl_gamma 3 + log_k -1.1999 + -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 # Enthalpy of formation: -286.846 kcal/mol - -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002 + -analytic 3.706e+2 1.2564e-1 -8.9374e+3 -1.5325e+2 -1.3957e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Lu+++ = LuCl4- - -llnl_gamma 4.0 - log_k -1.771 - -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- +4 Cl- + Lu+3 = LuCl4- + -llnl_gamma 4 + log_k -1.771 + -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- # Enthalpy of formation: -333.8 kcal/mol - -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002 + -analytic 3.8876e+2 1.22e-1 -8.6965e+3 -1.6071e+2 -1.3582e+2 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 F- = LuF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 +Lu+3 + F- = LuF+2 + -llnl_gamma 4.5 + log_k 4.8085 + -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 # Enthalpy of formation: -241.9 kcal/mol - -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001 + -analytic 9.0303e+1 4.0963e-2 -2.414e+3 -3.6203e+1 -3.7694e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Lu+++ = LuF2+ - -llnl_gamma 4.0 - log_k +8.4442 - -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ +2 F- + Lu+3 = LuF2+ + -llnl_gamma 4 + log_k 8.4442 + -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ # Enthalpy of formation: -324.8 kcal/mol - -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001 + -analytic 2.144e+2 8.2559e-2 -4.7009e+3 -8.679e+1 -7.3417e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Lu+++ = LuF3 - -llnl_gamma 3.0 - log_k +11.0999 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 +3 F- + Lu+3 = LuF3 + -llnl_gamma 3 + log_k 11.0999 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 # Enthalpy of formation: -411.3 kcal/mol - -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002 + -analytic 4.0247e+2 1.3233e-1 -8.6775e+3 -1.6232e+2 -1.3552e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Lu+++ = LuF4- - -llnl_gamma 4.0 - log_k +13.2967 - -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- +4 F- + Lu+3 = LuF4- + -llnl_gamma 4 + log_k 13.2967 + -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- # Enthalpy of formation: -503.8 kcal/mol - -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002 + -analytic 4.2541e+2 1.307e-1 -7.4276e+3 -1.722e+2 -1.1603e+2 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+ = LuH2PO4++ - -llnl_gamma 4.5 - log_k +9.5950 - -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 +Lu+3 + HPO4-2 + H+ = LuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.595 + -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 # Enthalpy of formation: -482.4 kcal/mol - -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001 + -analytic 9.4223e+1 6.1797e-2 1.1102e+3 -4.3131e+1 1.7296e+1 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HCO3- = LuHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 +Lu+3 + HCO3- = LuHCO3+2 + -llnl_gamma 4.5 + log_k 1.919 + -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 # Enthalpy of formation: -332.4 kcal/mol - -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001 + -analytic 2.3187e+1 2.9604e-2 8.1268e+2 -1.3252e+1 1.2674e+1 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HPO4-- = LuHPO4+ - -llnl_gamma 4.0 - log_k +6.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ +Lu+3 + HPO4-2 = LuHPO4+ + -llnl_gamma 4 + log_k 6 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Lu+++ = LuNO3++ - -llnl_gamma 4.5 - log_k +0.5813 - -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 + +NO3- + Lu+3 = LuNO3+2 + -llnl_gamma 4.5 + log_k 0.5813 + -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 # Enthalpy of formation: -227.3 kcal/mol - -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001 + -analytic 1.7412e+0 2.3703e-2 3.2605e+3 -7.7334e+0 5.0876e+1 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 H2O = LuO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.3108 - -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ +Lu+3 + H2O = LuO+ + 2 H+ + -llnl_gamma 4 + log_k -15.3108 + -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ # Enthalpy of formation: -212.4 kcal/mol - -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002 + -analytic 1.5946e+2 2.6603e-2 -1.2215e+4 -5.7276e+1 -1.9065e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Lu+++ = LuO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -31.9411 - -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- +2 H2O + Lu+3 = LuO2- + 4 H+ + -llnl_gamma 4 + log_k -31.9411 + -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- # Enthalpy of formation: -242.7 kcal/mol - -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002 + -analytic 1.1522e+2 5.0221e-3 -1.6847e+4 -3.7244e+1 -2.6292e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Lu+++ = LuO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -23.878 - -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H +2 H2O + Lu+3 = LuO2H + 3 H+ + -llnl_gamma 3 + log_k -23.878 + -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H # Enthalpy of formation: -255.1 kcal/mol - -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002 + -analytic 2.8768e+2 4.2338e-2 -2.0443e+4 -1.033e+2 -3.1907e+2 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 H2O = LuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6143 - -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 +Lu+3 + H2O = LuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 # Enthalpy of formation: -219 kcal/mol - -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001 + -analytic 4.2937e+1 9.2421e-3 -4.9953e+3 -1.4769e+1 -7.796e+1 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HPO4-- = LuPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 +Lu+3 + HPO4-2 = LuPO4 + H+ + -llnl_gamma 3 + log_k 0.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Lu+++ = LuSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ + +SO4-2 + Lu+3 = LuSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ # Enthalpy of formation: -380.63 kcal/mol - -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002 + -analytic 3.0108e+2 8.5238e-2 -8.8411e+3 -1.185e+2 -1.3805e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Mg++ = Mg(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.473 - -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2 +2 HAcetate + Mg+2 = Mg(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.473 + -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2 # Enthalpy of formation: -349.26 kcal/mol - -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005 + -analytic -4.3954e+1 -3.1842e-4 -1.2033e+3 1.3556e+1 6.3058e+5 # -Range: 0-300 -4.0000 Mg++ + 4.0000 H2O = Mg4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -39.75 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 +4 Mg+2 + 4 H2O = Mg4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -39.75 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3 = MgB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.3467 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ + +Mg+2 + H2O + B(OH)3 = MgB(OH)4+ + H+ + -llnl_gamma 4 + log_k -7.3467 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 HAcetate = MgAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.4781 - -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ + +Mg+2 + HAcetate = MgAcetate+ + H+ + -llnl_gamma 4 + log_k -3.4781 + -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ # Enthalpy of formation: -229.48 kcal/mol - -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005 + -analytic -2.3548e+1 -1.6071e-3 -4.2228e+2 7.7009e+0 2.5981e+5 # -Range: 0-300 -1.0000 Mg++ + 1.0000 HCO3- = MgCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.3499 - -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 +Mg+2 + HCO3- = MgCO3 + H+ + -llnl_gamma 3 + log_k -7.3499 + -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 # Enthalpy of formation: -270.57 kcal/mol - -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002 + -analytic 2.3465e+2 5.5538e-2 -8.3947e+3 -9.3104e+1 -1.3106e+2 # -Range: 0-300 -1.0000 Mg++ + 1.0000 Cl- = MgCl+ - -llnl_gamma 4.0 - log_k -0.1349 - -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4 + log_k -0.1349 + -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ # Enthalpy of formation: -151.44 kcal/mol - -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000 + -analytic 4.3363e+1 3.2858e-2 1.1878e+2 -2.1688e+1 1.8403e+0 # -Range: 0-300 -1.0000 Mg++ + 1.0000 F- = MgF+ - -llnl_gamma 4.0 - log_k +1.3524 - -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ +Mg+2 + F- = MgF+ + -llnl_gamma 4 + log_k 1.3524 + -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ # Enthalpy of formation: -190.95 kcal/mol - -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001 + -analytic 6.4311e+1 3.5184e-2 -7.3241e+2 -2.8678e+1 -1.1448e+1 # -Range: 0-300 -1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+ = MgH2PO4+ - -llnl_gamma 4.0 - log_k +1.6600 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ +Mg+2 + HPO4-2 + H+ = MgH2PO4+ + -llnl_gamma 4 + log_k 1.66 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 HCO3- = MgHCO3+ - -llnl_gamma 4.0 - log_k +1.0357 - -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ + +Mg+2 + HCO3- = MgHCO3+ + -llnl_gamma 4 + log_k 1.0357 + -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ # Enthalpy of formation: -275.75 kcal/mol - -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000 + -analytic 3.8459e+1 3.0076e-2 9.8068e+1 -1.8869e+1 1.5187e+0 # -Range: 0-300 -1.0000 Mg++ + 1.0000 HPO4-- = MgHPO4 - -llnl_gamma 3.0 - log_k +2.9100 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 +Mg+2 + HPO4-2 = MgHPO4 + -llnl_gamma 3 + log_k 2.91 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Mg++ = MgP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.4727 - -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 + +2 HPO4-2 + Mg+2 = MgP2O7-2 + H2O + -llnl_gamma 4 + log_k 3.4727 + -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 # Enthalpy of formation: -2725.74 kJ/mol - -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002 + -analytic 4.8038e+2 1.253e-1 -1.5175e+4 -1.8724e+2 -2.3693e+2 # -Range: 0-300 -1.0000 Mg++ + 1.0000 HPO4-- = MgPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.7328 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- +Mg+2 + HPO4-2 = MgPO4- + H+ + -llnl_gamma 4 + log_k -5.7328 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Mg++ = MgSO4 - -llnl_gamma 3.0 - log_k +2.4117 - -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3 + log_k 2.4117 + -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 # Enthalpy of formation: -1355.96 kJ/mol - -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001 + -analytic 1.7994e+2 6.4715e-2 -4.7314e+3 -7.3123e+1 -8.0408e+1 # -Range: 0-200 -2.0000 HAcetate + 1.0000 Mn++ = Mn(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.4547 - -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2 +2 HAcetate + Mn+2 = Mn(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.4547 + -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2 # Enthalpy of formation: -287.67 kcal/mol - -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005 + -analytic -9.0558e-1 5.9656e-3 -4.3531e+3 -1.1063e+0 8.0323e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Mn++ = Mn(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.8747 - -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3- +3 HAcetate + Mn+2 = Mn(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -11.8747 + -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3- # Enthalpy of formation: -408.28 kcal/mol - -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006 + -analytic -3.8531e+0 -9.914e-3 -1.2065e+4 5.1424e+0 2.0175e+6 # -Range: 0-300 -2.0000 NO3- + 1.0000 Mn++ = Mn(NO3)2 - -llnl_gamma 3.0 - log_k +0.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 +2 NO3- + Mn+2 = Mn(NO3)2 + -llnl_gamma 3 + log_k 0.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Mn++ = Mn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -22.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 + +2 H2O + Mn+2 = Mn(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -22.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Mn++ = Mn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -34.2278 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- + +3 H2O + Mn+2 = Mn(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -34.2278 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Mn++ = Mn(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -48.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 + +4 H2O + Mn+2 = Mn(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -48.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 2.0000 Mn++ = Mn2(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ + +3 H2O + 2 Mn+2 = Mn2(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -23.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Mn++ + 1.0000 H2O = Mn2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -10.56 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 + +2 Mn+2 + H2O = Mn2OH+3 + H+ + -llnl_gamma 5 + log_k -10.56 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HAcetate = MnAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.5404 - -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+ + +Mn+2 + HAcetate = MnAcetate+ + H+ + -llnl_gamma 4 + log_k -3.5404 + -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+ # Enthalpy of formation: -169.56 kcal/mol - -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005 + -analytic -1.4061e+1 1.8149e-3 -8.6438e+2 4.0354e+0 2.5831e+5 # -Range: 0-300 -1.0000 Mn++ + 1.0000 HCO3- = MnCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.8088 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 +Mn+2 + HCO3- = MnCO3 + H+ + -llnl_gamma 3 + log_k -5.8088 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 Cl- = MnCl+ - -llnl_gamma 4.0 - log_k +0.3013 - -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4 + log_k 0.3013 + -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ # Enthalpy of formation: -88.28 kcal/mol - -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001 + -analytic 8.7072e+1 4.0361e-2 -2.1786e+3 -3.6966e+1 -3.4022e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Mn++ = MnCl3- - -llnl_gamma 4.0 - log_k -0.3324 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- +3 Cl- + Mn+2 = MnCl3- + -llnl_gamma 4 + log_k -0.3324 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 F- = MnF+ - -llnl_gamma 4.0 - log_k +1.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ + +Mn+2 + F- = MnF+ + -llnl_gamma 4 + log_k 1.43 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+ = MnH2PO4+ - -llnl_gamma 4.0 - log_k +8.5554 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ + +Mn+2 + HPO4-2 + H+ = MnH2PO4+ + -llnl_gamma 4 + log_k 8.5554 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HCO3- = MnHCO3+ - -llnl_gamma 4.0 - log_k +0.8816 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ + +Mn+2 + HCO3- = MnHCO3+ + -llnl_gamma 4 + log_k 0.8816 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- = MnHPO4 - -llnl_gamma 3.0 - log_k +3.5800 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 + +Mn+2 + HPO4-2 = MnHPO4 + -llnl_gamma 3 + log_k 3.58 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Mn++ = MnNO3+ - -llnl_gamma 4.0 - log_k +0.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ + +NO3- + Mn+2 = MnNO3+ + -llnl_gamma 4 + log_k 0.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ # Enthalpy of formation: -0 kcal/mol - -1.5000 H2O + 1.2500 O2 + 1.0000 Mn++ = MnO4- +3.0000 H+ - -llnl_gamma 3.5 - log_k -20.2963 - -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- # Enthalpy of formation: -129.4 kcal/mol - -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005 + -analytic 1.8544e+1 -1.7618e-2 -6.7332e+3 -3.3193e+0 -2.4924e+5 # -Range: 0-300 -1.0000 Mn++ + 1.0000 H2O = MnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -10.59 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ +Mn+2 + H2O = MnOH+ + H+ + -llnl_gamma 4 + log_k -10.59 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- = MnPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.1318 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- + +Mn+2 + HPO4-2 = MnPO4- + H+ + -llnl_gamma 4 + log_k -5.1318 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Mn++ = MnSO4 - -llnl_gamma 3.0 - log_k +2.3529 - -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3 + log_k 2.3529 + -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 # Enthalpy of formation: -266.75 kcal/mol - -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002 + -analytic 2.9448e+2 8.5294e-2 -8.1366e+3 -1.1729e+2 -1.2705e+2 # -Range: 0-300 -1.0000 SeO4-- + 1.0000 Mn++ = MnSeO4 - -llnl_gamma 3.0 - log_k +2.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 +SeO4-2 + Mn+2 = MnSeO4 + -llnl_gamma 3 + log_k 2.43 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 NH3 = NH4(Acetate)2- +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.1928 - -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2- + +2 HAcetate + NH3 = NH4(Acetate)2- + H+ + -llnl_gamma 4 + log_k -0.1928 + -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2- # Enthalpy of formation: -265.2 kcal/mol - -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006 + -analytic 3.7137e+1 -1.2242e-2 -8.4764e+3 -8.4308e+0 1.3883e+6 # -Range: 0-300 -1.0000 NH3 + 1.0000 H+ = NH4+ - -llnl_gamma 2.5 - log_k +9.2410 - -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.241 + -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ # Enthalpy of formation: -31.85 kcal/mol - -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001 + -analytic -1.4527e+1 -5.0518e-3 3.0447e+3 6.0865e+0 4.7515e+1 # -Range: 0-300 -1.0000 NH3 + 1.0000 HAcetate = NH4Acetate - -llnl_gamma 3.0 - log_k +4.6964 - -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate +NH3 + HAcetate = NH4Acetate + -llnl_gamma 3 + log_k 4.6964 + -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate # Enthalpy of formation: -147.23 kcal/mol - -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005 + -analytic 1.4104e+1 -4.3664e-3 -1.0746e+3 -3.6999e+0 4.1428e+5 # -Range: 0-300 -1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+ = NH4SO4- - -llnl_gamma 4.0 - log_k +0.9400 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- +SO4-2 + NH3 + H+ = NH4SO4- + -llnl_gamma 4 + log_k 0.94 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 Sb(OH)3 + 1.0000 NH3 = NH4SbO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k -2.5797 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 + +Sb(OH)3 + NH3 = NH4SbO2 + H2O + -llnl_gamma 3 + log_k -2.5797 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Na+ = Na(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.9989 - -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2- + +2 HAcetate + Na+ = Na(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.9989 + -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2- # Enthalpy of formation: -292.4 kcal/mol - -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002 + -analytic -2.9232e+2 -5.5708e-2 9.6601e+3 1.0772e+2 1.5082e+2 # -Range: 0-300 -1.0000 O_phthalate-2 + 1.0000 Na+ = Na(O_phthalate)- - -llnl_gamma 4.0 - log_k +0.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- +O_phthalate-2 + Na+ = Na(O_phthalate)- + -llnl_gamma 4 + log_k 0.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- # Enthalpy of formation: -0 kcal/mol - -2.0000 Na+ + 2.0000 HPO4-- = Na2P2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +0.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 + +2 Na+ + 2 HPO4-2 = Na2P2O7-2 + H2O + -llnl_gamma 4 + log_k 0.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++ = NaAlO2 +4.0000 H+ - -llnl_gamma 3.0 - log_k -23.6266 - -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 + +2 H2O + Na+ + Al+3 = NaAlO2 + 4 H+ + -llnl_gamma 3 + log_k -23.6266 + -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 # Enthalpy of formation: -277.259 kcal/mol - -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002 + -analytic 1.2288e+2 3.4921e-2 -1.2808e+4 -4.6046e+1 -1.999e+2 # -Range: 0-300 -1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3 = NaB(OH)4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.974 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 +Na+ + H2O + B(OH)3 = NaB(OH)4 + H+ + -llnl_gamma 3 + log_k -8.974 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Na+ + 1.0000 Br- = NaBr - -llnl_gamma 3.0 - log_k -1.3568 - -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr + +Na+ + Br- = NaBr + -llnl_gamma 3 + log_k -1.3568 + -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr # Enthalpy of formation: -84.83 kcal/mol - -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001 + -analytic 1.1871e+2 3.7271e-2 -3.4061e+3 -4.8386e+1 -5.3184e+1 # -Range: 0-300 -1.0000 Na+ + 1.0000 HAcetate = NaAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8606 - -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate +Na+ + HAcetate = NaAcetate + H+ + -llnl_gamma 3 + log_k -4.8606 + -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate # Enthalpy of formation: -173.54 kcal/mol - -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005 + -analytic 6.4833e+0 -1.8739e-3 -2.0902e+3 -2.6121e+0 2.399e+5 # -Range: 0-300 -1.0000 Na+ + 1.0000 HCO3- = NaCO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.8144 - -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- +Na+ + HCO3- = NaCO3- + H+ + -llnl_gamma 4 + log_k -9.8144 + -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- # Enthalpy of formation: -935.885 kJ/mol - -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002 + -analytic 1.6939e+2 5.3122e-4 -7.6768e+3 -6.2078e+1 -1.1984e+2 # -Range: 0-300 -1.0000 Na+ + 1.0000 Cl- = NaCl - -llnl_gamma 3.0 - log_k -0.777 - -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl +Na+ + Cl- = NaCl + -llnl_gamma 3 + log_k -0.777 + -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl # Enthalpy of formation: -96.12 kcal/mol - -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001 + -analytic 1.1398e+2 3.6386e-2 -3.0847e+3 -4.6571e+1 -4.8167e+1 # -Range: 0-300 -1.0000 Na+ + 1.0000 F- = NaF - -llnl_gamma 3.0 - log_k -0.9976 - -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF +Na+ + F- = NaF + -llnl_gamma 3 + log_k -0.9976 + -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF # Enthalpy of formation: -135.86 kcal/mol - -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001 + -analytic 1.2507e+2 3.8619e-2 -3.5436e+3 -5.0787e+1 -5.5332e+1 # -Range: 0-300 -1.0000 Na+ + 1.0000 HCO3- = NaHCO3 - -llnl_gamma 3.0 - log_k +0.1541 - -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3 + log_k 0.1541 + -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 # Enthalpy of formation: -944.007 kJ/mol - -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001 + -analytic -9.0668e+1 -2.9866e-2 2.7947e+3 3.6515e+1 4.7489e+1 # -Range: 0-200 -2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+ = NaHP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +6.8498 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 +2 HPO4-2 + Na+ + H+ = NaHP2O7-2 + H2O + -llnl_gamma 4 + log_k 6.8498 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Na+ + 1.0000 HPO4-- = NaHPO4- - -llnl_gamma 4.0 - log_k +0.9200 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- + +Na+ + HPO4-2 = NaHPO4- + -llnl_gamma 4 + log_k 0.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O = NaHSiO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.304 - -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3 + log_k -8.304 + -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 # Enthalpy of formation: -332.74 kcal/mol - -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005 + -analytic 3.6045e+1 -9.0411e-3 -6.6605e+3 -1.0447e+1 5.8415e+5 # -Range: 0-300 -1.0000 Na+ + 1.0000 I- = NaI - -llnl_gamma 3.0 - log_k -1.54 - -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI +Na+ + I- = NaI + -llnl_gamma 3 + log_k -1.54 + -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI # Enthalpy of formation: -69.28 kcal/mol - -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001 + -analytic 9.8742e+1 3.2917e-2 -2.7576e+3 -4.0748e+1 -4.3058e+1 # -Range: 0-300 -1.0000 Na+ + 1.0000 H2O = NaOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -14.7948 - -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH +Na+ + H2O = NaOH + H+ + -llnl_gamma 3 + log_k -14.7948 + -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH # Enthalpy of formation: -112.927 kcal/mol - -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001 + -analytic 8.7326e+1 2.3555e-2 -5.477e+3 -3.6678e+1 -8.5489e+1 # -Range: 0-300 -2.0000 HPO4-- + 1.0000 Na+ = NaP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k -1.4563 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 +2 HPO4-2 + Na+ = NaP2O7-3 + H2O + -llnl_gamma 4 + log_k -1.4563 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Na+ = NaSO4- - -llnl_gamma 4.0 - log_k +0.8200 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- + +SO4-2 + Na+ = NaSO4- + -llnl_gamma 4 + log_k 0.82 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Nd+++ = Nd(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9771 - -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+ + +2 HAcetate + Nd+3 = Nd(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9771 + -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+ # Enthalpy of formation: -404.11 kcal/mol - -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005 + -analytic -2.2128e+1 1.0975e-3 -7.1543e+2 5.8799e+0 4.1748e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Nd+++ = Nd(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.2976 - -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3 +3 HAcetate + Nd+3 = Nd(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.2976 + -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3 # Enthalpy of formation: -524.09 kcal/mol - -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005 + -analytic -4.5726e+1 -2.6143e-3 5.9389e+2 1.2679e+1 4.332e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Nd+++ = Nd(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- +2 HCO3- + Nd+3 = Nd(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Nd+++ = Nd(HPO4)2- - -llnl_gamma 4.0 - log_k +9.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- + +2 HPO4-2 + Nd+3 = Nd(HPO4)2- + -llnl_gamma 4 + log_k 9.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with NdO2- #4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -37.0803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Nd+++ = Nd(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 + +2 HPO4-2 + Nd+3 = Nd(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -5.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Nd+++ = Nd(SO4)2- - -llnl_gamma 4.0 - log_k -255.7478 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- + +2 SO4-2 + Nd+3 = Nd(SO4)2- + -llnl_gamma 4 + log_k -255.7478 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 Nd+++ + 2.0000 H2O = Nd2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -13.8902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 + +2 Nd+3 + 2 H2O = Nd2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -13.8902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Nd+++ + 1.0000 HAcetate = NdAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0891 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2 + +Nd+3 + HAcetate = NdAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.0891 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2 # Enthalpy of formation: -285.47 kcal/mol - -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005 + -analytic -1.6006e+1 4.1948e-4 -3.6469e+2 4.928e+0 2.5187e+5 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HCO3- = NdCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.6256 - -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ +Nd+3 + HCO3- = NdCO3+ + H+ + -llnl_gamma 4 + log_k -2.6256 + -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ # Enthalpy of formation: -309.5 kcal/mol - -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002 + -analytic 2.3399e+2 5.3454e-2 -7.0513e+3 -9.25e+1 -1.101e+2 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 Cl- = NdCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 +Nd+3 + Cl- = NdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 # Enthalpy of formation: -203 kcal/mol - -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001 + -analytic 9.4587e+1 3.9331e-2 -2.42e+3 -3.955e+1 -3.779e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Nd+++ = NdCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ +2 Cl- + Nd+3 = NdCl2+ + -llnl_gamma 4 + log_k 0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ # Enthalpy of formation: -241.5 kcal/mol - -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002 + -analytic 2.584e+2 8.4118e-2 -7.2056e+3 -1.0477e+2 -1.1251e+2 # -Range: 0-300 -3.0000 Cl- + 1.0000 Nd+++ = NdCl3 - -llnl_gamma 3.0 - log_k -0.3203 - -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 +3 Cl- + Nd+3 = NdCl3 + -llnl_gamma 3 + log_k -0.3203 + -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 # Enthalpy of formation: -282.7 kcal/mol - -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002 + -analytic 4.9362e+2 1.3485e-1 -1.4309e+4 -1.9645e+2 -2.2343e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Nd+++ = NdCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- +4 Cl- + Nd+3 = NdCl4- + -llnl_gamma 4 + log_k -0.7447 + -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- # Enthalpy of formation: -327 kcal/mol - -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002 + -analytic 6.0548e+2 1.4227e-1 -1.8055e+4 -2.3765e+2 -2.8191e+2 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 F- = NdF++ - -llnl_gamma 4.5 - log_k +4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 +Nd+3 + F- = NdF+2 + -llnl_gamma 4.5 + log_k 4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 # Enthalpy of formation: -241.2 kcal/mol - -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001 + -analytic 1.1461e+2 4.3014e-2 -3.2461e+3 -4.5326e+1 -5.0687e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Nd+++ = NdF2+ - -llnl_gamma 4.0 - log_k +7.5646 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ +2 F- + Nd+3 = NdF2+ + -llnl_gamma 4 + log_k 7.5646 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ # Enthalpy of formation: -323.5 kcal/mol - -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002 + -analytic 2.7901e+2 8.791e-2 -7.2424e+3 -1.1046e+2 -1.1309e+2 # -Range: 0-300 -3.0000 F- + 1.0000 Nd+++ = NdF3 - -llnl_gamma 3.0 - log_k +9.8809 - -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 +3 F- + Nd+3 = NdF3 + -llnl_gamma 3 + log_k 9.8809 + -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 # Enthalpy of formation: -408.9 kcal/mol - -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002 + -analytic 5.222e+2 1.4154e-1 -1.3697e+4 -2.0551e+2 -2.1388e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Nd+++ = NdF4- - -llnl_gamma 4.0 - log_k +11.8307 - -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- +4 F- + Nd+3 = NdF4- + -llnl_gamma 4 + log_k 11.8307 + -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- # Enthalpy of formation: -498.7 kcal/mol - -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002 + -analytic 6.1972e+2 1.462e-1 -1.5869e+4 -2.4175e+2 -2.478e+2 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+ = NdH2PO4++ - -llnl_gamma 4.5 - log_k +9.5152 - -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 +Nd+3 + HPO4-2 + H+ = NdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.5152 + -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 # Enthalpy of formation: -479.076 kcal/mol - -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000 + -analytic 1.245e+2 6.4953e-2 -4.0524e+2 -5.3728e+1 -6.3603e+0 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HCO3- = NdHCO3++ - -llnl_gamma 4.5 - log_k +1.8457 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 +Nd+3 + HCO3- = NdHCO3+2 + -llnl_gamma 4.5 + log_k 1.8457 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 # Enthalpy of formation: -329.2 kcal/mol - -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001 + -analytic 5.553e+1 3.3254e-2 -7.3859e+2 -2.469e+1 -1.1542e+1 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HPO4-- = NdHPO4+ - -llnl_gamma 4.0 - log_k +5.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ +Nd+3 + HPO4-2 = NdHPO4+ + -llnl_gamma 4 + log_k 5.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Nd+++ + 1.0000 NO3- = NdNO3++ - -llnl_gamma 4.5 - log_k +0.7902 - -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 + +Nd+3 + NO3- = NdNO3+2 + -llnl_gamma 4.5 + log_k 0.7902 + -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 # Enthalpy of formation: -222.586 kcal/mol - -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001 + -analytic 3.385e+1 2.7112e-2 1.4404e+3 -1.857e+1 2.2466e+1 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 H2O = NdO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -17.0701 - -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ +Nd+3 + H2O = NdO+ + 2 H+ + -llnl_gamma 4 + log_k -17.0701 + -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ # Enthalpy of formation: -207 kcal/mol - -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002 + -analytic 1.8961e+2 3.0563e-2 -1.4153e+4 -6.8024e+1 -2.2089e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Nd+++ = NdO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -37.0721 - -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- +2 H2O + Nd+3 = NdO2- + 4 H+ + -llnl_gamma 4 + log_k -37.0721 + -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- # Enthalpy of formation: -231.7 kcal/mol - -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002 + -analytic 1.9606e+2 1.4784e-2 -2.1838e+4 -6.6399e+1 -3.4082e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Nd+++ = NdO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.3702 - -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H +2 H2O + Nd+3 = NdO2H + 3 H+ + -llnl_gamma 3 + log_k -26.3702 + -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H # Enthalpy of formation: -248 kcal/mol - -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002 + -analytic 3.4617e+2 4.5955e-2 -2.396e+4 -1.2361e+2 -3.7398e+2 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 H2O = NdOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.1274 - -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 +Nd+3 + H2O = NdOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.1274 + -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 # Enthalpy of formation: -215.5 kcal/mol - -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001 + -analytic 6.6963e+1 1.2182e-2 -6.2797e+3 -2.33e+1 -9.8008e+1 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HPO4-- = NdPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.5218 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 +Nd+3 + HPO4-2 = NdPO4 + H+ + -llnl_gamma 3 + log_k -0.5218 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Nd+++ = NdSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ + +SO4-2 + Nd+3 = NdSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ # Enthalpy of formation: -379.1 kcal/mol - -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002 + -analytic 3.0267e+2 8.5362e-2 -8.9211e+3 -1.1902e+2 -1.3929e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ni++ = Ni(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1908 - -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2 +2 HAcetate + Ni+2 = Ni(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.1908 + -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2 # Enthalpy of formation: -251.28 kcal/mol - -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005 + -analytic -2.966e+1 1.0643e-3 -1.006e+3 7.9358e+0 5.2562e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Ni++ = Ni(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.3543 - -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3- +3 HAcetate + Ni+2 = Ni(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -11.3543 + -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3- # Enthalpy of formation: -374.03 kcal/mol - -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006 + -analytic 5.085e+1 -8.2435e-3 -1.3049e+4 -1.541e+1 1.9704e+6 # -Range: 0-300 -2.0000 NH3 + 1.0000 Ni++ = Ni(NH3)2++ - -llnl_gamma 4.5 - log_k +5.0598 - -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 +2 NH3 + Ni+2 = Ni(NH3)2+2 + -llnl_gamma 4.5 + log_k 5.0598 + -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 # Enthalpy of formation: -246.398 kJ/mol - -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001 + -analytic 1.0002e+2 5.2896e-3 -2.5967e+3 -3.5485e+1 -4.0548e+1 # -Range: 0-300 -6.0000 NH3 + 1.0000 Ni++ = Ni(NH3)6++ - -llnl_gamma 4.5 - log_k +8.7344 - -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 +6 NH3 + Ni+2 = Ni(NH3)6+2 + -llnl_gamma 4.5 + log_k 8.7344 + -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 # Enthalpy of formation: -630.039 kJ/mol - -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001 + -analytic 1.9406e+2 -1.3467e-2 -5.2321e+3 -6.6168e+1 -8.1699e+1 # -Range: 0-300 -2.0000 NO3- + 1.0000 Ni++ = Ni(NO3)2 - -llnl_gamma 3.0 - log_k +0.1899 - -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 +2 NO3- + Ni+2 = Ni(NO3)2 + -llnl_gamma 3 + log_k 0.1899 + -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 # Enthalpy of formation: -469.137 kJ/mol - -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001 + -analytic -4.2544e+1 -1.0101e-2 1.3496e+3 1.6663e+1 2.2933e+1 # -Range: 0-200 -2.0000 H2O + 1.0000 Ni++ = Ni(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -19.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 +2 H2O + Ni+2 = Ni(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -19.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Ni++ = Ni(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -30.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- + +3 H2O + Ni+2 = Ni(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -30.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- # Enthalpy of formation: -0 kcal/mol - -2.0000 Ni++ + 1.0000 H2O = Ni2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -10.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 + +2 Ni+2 + H2O = Ni2OH+3 + H+ + -llnl_gamma 5 + log_k -10.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 # Enthalpy of formation: -0 kcal/mol - -4.0000 Ni++ + 4.0000 H2O = Ni4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -27.6803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 + +4 Ni+2 + 4 H2O = Ni4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -27.6803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 Br- = NiBr+ - -llnl_gamma 4.0 - log_k -0.37 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ + +Ni+2 + Br- = NiBr+ + -llnl_gamma 4 + log_k -0.37 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 HAcetate = NiAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.3278 - -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ + +Ni+2 + HAcetate = NiAcetate+ + H+ + -llnl_gamma 4 + log_k -3.3278 + -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ # Enthalpy of formation: -131.45 kcal/mol - -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005 + -analytic -3.311e+0 1.6895e-3 -1.0556e+3 2.7168e-2 2.635e+5 # -Range: 0-300 -1.0000 Ni++ + 1.0000 Cl- = NiCl+ - -llnl_gamma 4.0 - log_k -0.9962 - -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4 + log_k -0.9962 + -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ # Enthalpy of formation: -51.4 kcal/mol - -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001 + -analytic 9.537e+1 3.8521e-2 -2.1746e+3 -4.0629e+1 -3.3961e+1 # -Range: 0-300 -2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+ = NiHP2O7- +1.0000 H2O - -llnl_gamma 4.0 - log_k +9.2680 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- +2 HPO4-2 + Ni+2 + H+ = NiHP2O7- + H2O + -llnl_gamma 4 + log_k 9.268 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- # Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 NO3- = NiNO3+ - -llnl_gamma 4.0 - log_k +0.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ + +Ni+2 + NO3- = NiNO3+ + -llnl_gamma 4 + log_k 0.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ni++ = NiP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.1012 - -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 + +2 HPO4-2 + Ni+2 = NiP2O7-2 + H2O + -llnl_gamma 4 + log_k 3.1012 + -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 # Enthalpy of formation: -2342.61 kJ/mol - -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002 + -analytic 4.6809e+2 1.0985e-1 -1.431e+4 -1.8173e+2 -2.2344e+2 # -Range: 0-300 -1.0000 SO4-- + 1.0000 Ni++ = NiSO4 - -llnl_gamma 3.0 - log_k +2.1257 - -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 +SO4-2 + Ni+2 = NiSO4 + -llnl_gamma 3 + log_k 2.1257 + -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 # Enthalpy of formation: -229.734 kcal/mol - -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001 + -analytic 6.1187e+1 2.4211e-2 -1.218e+3 -2.513e+1 -2.0705e+1 # -Range: 0-200 -1.0000 SeO4-- + 1.0000 Ni++ = NiSeO4 - -llnl_gamma 3.0 - log_k +2.6700 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 +SeO4-2 + Ni+2 = NiSeO4 + -llnl_gamma 3 + log_k 2.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 # Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 Np++++ = Np(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -13.344 - -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 + +5 HCO3- + Np+4 = Np(CO3)5-6 + 5 H+ + -llnl_gamma 4 + log_k -13.344 + -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 # Enthalpy of formation: -935.22 kcal/mol - -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002 + -analytic 6.3005e+2 2.3388e-1 -1.8328e+4 -2.6334e+2 -2.8618e+2 # -Range: 0-300 -2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++ = Np(H2PO4)2+ - -llnl_gamma 4.0 - log_k +3.7000 - -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ +2 HPO4-2 + 2 H+ + Np+3 = Np(H2PO4)2+ + -llnl_gamma 4 + log_k 3.7 + -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ # Enthalpy of formation: -743.981 kcal/mol - -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002 + -analytic 7.8161e+2 2.8446e-1 -1.233e+4 -3.3194e+2 -2.1056e+2 # -Range: 25-150 -3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++ = Np(H2PO4)3 - -llnl_gamma 3.0 - log_k +5.6000 - -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 +3 HPO4-2 + 3 H+ + Np+3 = Np(H2PO4)3 + -llnl_gamma 3 + log_k 5.6 + -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 # Enthalpy of formation: -1057.65 kcal/mol - -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002 + -analytic 1.515e+3 4.4939e-1 -3.2766e+4 -6.1975e+2 -5.5934e+2 # -Range: 25-150 -2.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)2 - -llnl_gamma 3.0 - log_k +23.7000 - -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +2 HPO4-2 + Np+4 = Np(HPO4)2 + -llnl_gamma 3 + log_k 23.7 + -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 # Enthalpy of formation: -758.94 kcal/mol - -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001 + -analytic 4.7722e+2 2.1099e-1 -4.7296e+3 -2.0229e+2 -8.0831e+1 # -Range: 25-150 -3.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)3-- - -llnl_gamma 4.0 - log_k +33.4000 - -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 +3 HPO4-2 + Np+4 = Np(HPO4)3-2 + -llnl_gamma 4 + log_k 33.4 + -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 # Enthalpy of formation: -1070.07 kcal/mol - -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002 + -analytic -1.5951e+3 -3.6579e-1 5.1343e+4 6.3262e+2 8.7619e+2 # -Range: 25-150 -4.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)4---- - -llnl_gamma 4.0 - log_k +43.2000 - -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 +4 HPO4-2 + Np+4 = Np(HPO4)4-4 + -llnl_gamma 4 + log_k 43.2 + -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 # Enthalpy of formation: -1384.18 kcal/mol - -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003 + -analytic 5.8359e+3 1.5194e+0 -1.6349e+5 -2.3025e+3 -2.7903e+3 # -Range: 25-150 -5.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)5-6 - -llnl_gamma 4.0 - log_k +52.0000 - -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 +5 HPO4-2 + Np+4 = Np(HPO4)5-6 + -llnl_gamma 4 + log_k 52 + -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 # Enthalpy of formation: -1696.93 kcal/mol - -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003 + -analytic -1.8082e+3 -2.0018e-1 7.5155e+4 6.74e+2 1.2824e+3 # -Range: 25-150 -2.0000 H2O + 1.0000 Np++++ = Np(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -2.8 - -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 +2 H2O + Np+4 = Np(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -2.8 + -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 # Enthalpy of formation: -251.102 kcal/mol - -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003 + -analytic 2.9299e+3 6.5812e-1 -9.5085e+4 -1.1356e+3 -1.6227e+3 # -Range: 25-150 -3.0000 H2O + 1.0000 Np++++ = Np(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -5.8 - -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ +3 H2O + Np+4 = Np(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -5.8 + -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ # Enthalpy of formation: -314.048 kcal/mol - -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003 + -analytic -4.7723e+3 -1.181e+0 1.3545e+5 1.885e+3 2.3117e+3 # -Range: 25-150 -4.0000 H2O + 1.0000 Np++++ = Np(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -9.6 - -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +4 H2O + Np+4 = Np(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -9.6 + -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 # Enthalpy of formation: -379.964 kcal/mol - -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003 + -analytic -5.5904e+3 -1.3639e+0 1.6112e+5 2.2013e+3 2.7498e+3 # -Range: 25-150 -2.0000 SO4-- + 1.0000 Np++++ = Np(SO4)2 - -llnl_gamma 3.0 - log_k +9.9000 - -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 +2 SO4-2 + Np+4 = Np(SO4)2 + -llnl_gamma 3 + log_k 9.9 + -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 # Enthalpy of formation: -558.126 kcal/mol - -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002 + -analytic -9.0765e+2 -1.8494e-1 2.7951e+4 3.5521e+2 4.7702e+2 # -Range: 25-150 -1.0000 Np++++ + 1.0000 Cl- = NpCl+++ - -llnl_gamma 5.0 - log_k +0.2000 - -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 +Np+4 + Cl- = NpCl+3 + -llnl_gamma 5 + log_k 0.2 + -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 # Enthalpy of formation: -167.951 kcal/mol - -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002 + -analytic 8.3169e+2 2.6267e-1 -2.1618e+4 -3.3838e+2 -3.6898e+2 # -Range: 25-150 -2.0000 Cl- + 1.0000 Np++++ = NpCl2++ - -llnl_gamma 4.5 - log_k -0.1 - -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 +2 Cl- + Np+4 = NpCl2+2 + -llnl_gamma 4.5 + log_k -0.1 + -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 # Enthalpy of formation: -190.147 kcal/mol - -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002 + -analytic -1.5751e+3 -3.8759e-1 4.2054e+4 6.2619e+2 7.1777e+2 # -Range: 25-150 -1.0000 Np++++ + 1.0000 F- = NpF+++ - -llnl_gamma 5.0 - log_k +8.7000 - -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 +Np+4 + F- = NpF+3 + -llnl_gamma 5 + log_k 8.7 + -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 # Enthalpy of formation: -213.859 kcal/mol - -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005 + -analytic 2.7613e+0 1.3498e-3 -1.6411e+3 2.9074e+0 3.4192e+5 # -Range: 25-150 -2.0000 F- + 1.0000 Np++++ = NpF2++ - -llnl_gamma 4.5 - log_k +15.4000 - -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 +2 F- + Np+4 = NpF2+2 + -llnl_gamma 4.5 + log_k 15.4 + -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 # Enthalpy of formation: -291.746 kcal/mol - -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002 + -analytic -2.6793e+2 -4.2056e-2 9.7952e+3 1.0629e+2 1.6715e+2 # -Range: 25-150 -1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+ = NpH2PO4++ - -llnl_gamma 4.5 - log_k +2.4000 - -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 +Np+3 + HPO4-2 + H+ = NpH2PO4+2 + -llnl_gamma 4.5 + log_k 2.4 + -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 # Enthalpy of formation: -433.34 kcal/mol - -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003 + -analytic 6.0731e+3 1.4733e+0 -1.7919e+5 -2.388e+3 -3.0582e+3 # -Range: 25-150 -1.0000 Np++++ + 1.0000 HPO4-- = NpHPO4++ - -llnl_gamma 4.5 - log_k +12.9000 - -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 +Np+4 + HPO4-2 = NpHPO4+2 + -llnl_gamma 4.5 + log_k 12.9 + -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 # Enthalpy of formation: -439.899 kcal/mol - -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003 + -analytic -7.2792e+3 -1.7476e+0 2.177e+5 2.8624e+3 3.7154e+3 # -Range: 25-150 -2.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.6576 - -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 +2 HCO3- + NpO2+2 = NpO2(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -6.6576 + -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 # Enthalpy of formation: -521.77 kcal/mol - -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002 + -analytic 2.6597e+2 7.585e-2 -9.9987e+3 -1.0576e+2 -1.561e+2 # -Range: 0-300 -2.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -13.6576 - -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 +2 HCO3- + NpO2+ = NpO2(CO3)2-3 + 2 H+ + -llnl_gamma 4 + log_k -13.6576 + -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 # Enthalpy of formation: -549.642 kcal/mol - -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002 + -analytic 2.6012e+2 7.3174e-2 -1.025e+4 -1.0556e+2 -1.6002e+2 # -Range: 0-300 -3.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)3-5 +3.0000 H+ - -llnl_gamma 4.0 - log_k -22.4864 - -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 +3 HCO3- + NpO2+ = NpO2(CO3)3-5 + 3 H+ + -llnl_gamma 4 + log_k -22.4864 + -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 # Enthalpy of formation: -711.667 kcal/mol - -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002 + -analytic 3.7433e+2 1.2938e-1 -1.2791e+4 -1.5861e+2 -1.997e+2 # -Range: 0-300 -3.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)3---- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.5864 - -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 +3 HCO3- + NpO2+2 = NpO2(CO3)3-4 + 3 H+ + -llnl_gamma 4 + log_k -10.5864 + -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 # Enthalpy of formation: -699.601 kcal/mol - -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002 + -analytic 3.7956e+2 1.1163e-1 -1.0607e+4 -1.5674e+2 -1.6562e+2 # -Range: 0-300 -1.0000 NpO2+ + 1.0000 HCO3- = NpO2CO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.7288 - -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- +NpO2+ + HCO3- = NpO2CO3- + H+ + -llnl_gamma 4 + log_k -5.7288 + -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- # Enthalpy of formation: -382.113 kcal/mol - -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002 + -analytic 1.4634e+2 2.6576e-2 -8.2036e+3 -5.3534e+1 -1.2805e+2 # -Range: 0-300 -1.0000 NpO2+ + 1.0000 Cl- = NpO2Cl - -llnl_gamma 3.0 - log_k -0.4 - -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl +NpO2+ + Cl- = NpO2Cl + -llnl_gamma 3 + log_k -0.4 + -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl # Enthalpy of formation: -269.986 kcal/mol - -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002 + -analytic 4.5109e+2 9.0437e-2 -1.5453e+4 -1.7241e+2 -2.6371e+2 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 Cl- = NpO2Cl+ - -llnl_gamma 4.0 - log_k -0.2 - -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ +NpO2+2 + Cl- = NpO2Cl+ + -llnl_gamma 4 + log_k -0.2 + -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ # Enthalpy of formation: -242.814 kcal/mol - -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002 + -analytic -1.2276e+3 -2.5435e-1 3.8507e+4 4.7447e+2 6.5715e+2 # -Range: 25-150 -1.0000 NpO2+ + 1.0000 F- = NpO2F - -llnl_gamma 3.0 - log_k +1.0000 - -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F +NpO2+ + F- = NpO2F + -llnl_gamma 3 + log_k 1 + -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F # Enthalpy of formation: -305.709 kcal/mol - -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001 + -analytic -1.9364e+2 -4.4083e-2 4.5602e+3 7.7791e+1 7.784e+1 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 F- = NpO2F+ - -llnl_gamma 4.0 - log_k +4.6000 - -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ +NpO2+2 + F- = NpO2F+ + -llnl_gamma 4 + log_k 4.6 + -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ # Enthalpy of formation: -285.598 kcal/mol - -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002 + -analytic 9.632e+2 2.4799e-1 -2.7614e+4 -3.7985e+2 -4.7128e+2 # -Range: 25-150 -2.0000 F- + 1.0000 NpO2++ = NpO2F2 - -llnl_gamma 3.0 - log_k +7.8000 - -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 +2 F- + NpO2+2 = NpO2F2 + -llnl_gamma 3 + log_k 7.8 + -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 # Enthalpy of formation: -365.337 kcal/mol - -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001 + -analytic 1.9648e+2 6.4083e-2 -4.5601e+3 -7.779e+1 -7.784e+1 # -Range: 25-150 -1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4 - -llnl_gamma 3.0 - log_k +0.6000 - -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 +NpO2+ + HPO4-2 + H+ = NpO2H2PO4 + -llnl_gamma 3 + log_k 0.6 + -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 # Enthalpy of formation: -538.087 kcal/mol - -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002 + -analytic 1.089e+3 2.7738e-1 -3.0654e+4 -4.3171e+2 -5.2317e+2 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4+ - -llnl_gamma 4.0 - log_k +2.3000 - -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ +NpO2+2 + HPO4-2 + H+ = NpO2H2PO4+ + -llnl_gamma 4 + log_k 2.3 + -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ # Enthalpy of formation: -512.249 kcal/mol - -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003 + -analytic -5.6996e+3 -1.4008e+0 1.6898e+5 2.2441e+3 2.8838e+3 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 HPO4-- = NpO2HPO4 - -llnl_gamma 3.0 - log_k +8.2000 - -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 +NpO2+2 + HPO4-2 = NpO2HPO4 + -llnl_gamma 3 + log_k 8.2 + -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 # Enthalpy of formation: -516.022 kcal/mol - -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003 + -analytic 4.8515e+3 1.2189e+0 -1.4069e+5 -1.9135e+3 -2.4011e+3 # -Range: 25-150 -1.0000 NpO2+ + 1.0000 HPO4-- = NpO2HPO4- - -llnl_gamma 4.0 - log_k +3.5000 - -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- +NpO2+ + HPO4-2 = NpO2HPO4- + -llnl_gamma 4 + log_k 3.5 + -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- # Enthalpy of formation: -530.642 kcal/mol - -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003 + -analytic -4.1705e+3 -9.9302e-1 1.2287e+5 1.6399e+3 2.0969e+3 # -Range: 25-150 -1.0000 NpO2+ + 1.0000 H2O = NpO2OH +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.9 - -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH +NpO2+ + H2O = NpO2OH + H+ + -llnl_gamma 3 + log_k -8.9 + -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH # Enthalpy of formation: -291.635 kcal/mol - -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002 + -analytic -4.571e+2 -1.2286e-1 1.064e+4 1.8151e+2 1.8163e+2 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 H2O = NpO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.2 - -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ +NpO2+2 + H2O = NpO2OH+ + H+ + -llnl_gamma 4 + log_k -5.2 + -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ # Enthalpy of formation: -263.608 kcal/mol - -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002 + -analytic 1.7485e+2 4.0017e-2 -7.5154e+3 -6.7399e+1 -1.2823e+2 # -Range: 25-150 -1.0000 SO4-- + 1.0000 NpO2++ = NpO2SO4 - -llnl_gamma 3.0 - log_k +3.3000 - -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 +SO4-2 + NpO2+2 = NpO2SO4 + -llnl_gamma 3 + log_k 3.3 + -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 # Enthalpy of formation: -418.308 kcal/mol - -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002 + -analytic -1.5624e+2 7.3296e-3 6.7555e+3 5.4435e+1 1.1527e+2 # -Range: 25-150 -1.0000 SO4-- + 1.0000 NpO2+ = NpO2SO4- - -llnl_gamma 4.0 - log_k +0.4000 - -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- +SO4-2 + NpO2+ = NpO2SO4- + -llnl_gamma 4 + log_k 0.4 + -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- # Enthalpy of formation: -446.571 kcal/mol - -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002 + -analytic -3.1804e+2 -9.3472e-2 7.6002e+3 1.2965e+2 1.2973e+2 # -Range: 25-150 -1.0000 Np+++ + 1.0000 H2O = NpOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7 - -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 +Np+3 + H2O = NpOH+2 + H+ + -llnl_gamma 4.5 + log_k -7 + -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 # Enthalpy of formation: -182.322 kcal/mol - -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002 + -analytic 1.4062e+2 3.2671e-2 -6.7555e+3 -5.4435e+1 -1.1526e+2 # -Range: 25-150 -1.0000 Np++++ + 1.0000 H2O = NpOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -1 - -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 +Np+4 + H2O = NpOH+3 + H+ + -llnl_gamma 5 + log_k -1 + -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 # Enthalpy of formation: -189.013 kcal/mol - -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001 + -analytic -1.8373e+2 -5.2443e-2 2.7025e+3 7.6503e+1 4.6154e+1 # -Range: 25-150 -1.0000 SO4-- + 1.0000 Np++++ = NpSO4++ - -llnl_gamma 4.5 - log_k +5.5000 - -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 +SO4-2 + Np+4 = NpSO4+2 + -llnl_gamma 4.5 + log_k 5.5 + -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 # Enthalpy of formation: -345.331 kcal/mol - -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002 + -analytic 3.9477e+2 1.1981e-1 -1.0978e+4 -1.5687e+2 -1.8736e+2 # -Range: 25-150 -1.0000 H2O = OH- +1.0000 H+ - -llnl_gamma 3.5 - log_k -13.9951 - -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- # Enthalpy of formation: -54.977 kcal/mol - -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001 + -analytic -6.7506e+1 -3.0619e-2 -1.9901e+3 2.8004e+1 -3.1033e+1 # -Range: 0-300 -2.0000 HPO4-- = P2O7---- +1.0000 H2O - -llnl_gamma 4.0 - log_k -3.7463 - -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4 + log_k -3.7463 + -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 # Enthalpy of formation: -2271.1 kJ/mol - -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002 + -analytic 4.0885e+2 1.3243e-1 -1.1373e+4 -1.6727e+2 -1.7758e+2 # -Range: 0-300 -3.0000 H+ + 1.0000 HPO4-- = PH4+ +2.0000 O2 - -llnl_gamma 4.0 - log_k -212.7409 - -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ +3 H+ + HPO4-2 = PH4+ + 2 O2 + -llnl_gamma 4 + log_k -212.7409 + -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 F- = PO3F-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.1993 - -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 + +HPO4-2 + H+ + F- = PO3F-2 + H2O + -llnl_gamma 4 + log_k 7.1993 + -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- = PO4--- +1.0000 H+ - -llnl_gamma 4.0 - log_k -12.3218 - -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4 + log_k -12.3218 + -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 # Enthalpy of formation: -305.3 kcal/mol - -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000 + -analytic -7.617e+1 -3.3574e-2 1.3405e+2 2.9658e+1 2.114e+0 # -Range: 0-300 -2.0000 BrO3- + 1.0000 Pb++ = Pb(BrO3)2 - -llnl_gamma 3.0 - log_k +5.1939 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 +2 BrO3- + Pb+2 = Pb(BrO3)2 + -llnl_gamma 3 + log_k 5.1939 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Pb++ = Pb(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.1133 - -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2 + +2 HAcetate + Pb+2 = Pb(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -6.1133 + -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2 # Enthalpy of formation: -229.46 kcal/mol - -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005 + -analytic -1.7315e+1 -1.0618e-3 -3.6365e+3 6.9263e+0 5.8659e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Pb++ = Pb(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -8.972 - -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3- +3 HAcetate + Pb+2 = Pb(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -8.972 + -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3- # Enthalpy of formation: -348.76 kcal/mol - -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006 + -analytic 1.2417e+1 -3.1481e-3 -9.4152e+3 -1.6846e+0 1.3623e+6 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Pb++ = Pb(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -11.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +2 HCO3- + Pb+2 = Pb(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 ClO3- + 1.0000 Pb++ = Pb(ClO3)2 - -llnl_gamma 3.0 - log_k -0.5133 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 + +2 ClO3- + Pb+2 = Pb(ClO3)2 + -llnl_gamma 3 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Pb++ = Pb(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -17.0902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 + +2 H2O + Pb+2 = Pb(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Pb++ = Pb(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -28.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- + +3 H2O + Pb+2 = Pb(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- # Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Pb++ = Pb(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.2455 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 + +2 Thiocyanate- + Pb+2 = Pb(Thiocyanate)2 + -llnl_gamma 3 + log_k 1.2455 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Pb++ + 1.0000 H2O = Pb2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -6.3951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 + +2 Pb+2 + H2O = Pb2OH+3 + H+ + -llnl_gamma 5 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Pb++ = Pb3(OH)4++ +4.0000 H+ - -llnl_gamma 4.5 - log_k -23.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 + +4 H2O + 3 Pb+2 = Pb3(OH)4+2 + 4 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 # Enthalpy of formation: -0 kcal/mol - -4.0000 Pb++ + 4.0000 H2O = Pb4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -20.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 + +4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -8.0000 H2O + 6.0000 Pb++ = Pb6(OH)8++++ +8.0000 H+ - -llnl_gamma 5.5 - log_k -43.5606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 + +8 H2O + 6 Pb+2 = Pb6(OH)8+4 + 8 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 Br- = PbBr+ - -llnl_gamma 4.0 - log_k +1.1831 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ + +Pb+2 + Br- = PbBr+ + -llnl_gamma 4 + log_k 1.1831 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Pb++ = PbBr2 - -llnl_gamma 3.0 - log_k +1.5062 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 + +2 Br- + Pb+2 = PbBr2 + -llnl_gamma 3 + log_k 1.5062 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Pb++ = PbBr3- - -llnl_gamma 4.0 - log_k +1.2336 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- + +3 Br- + Pb+2 = PbBr3- + -llnl_gamma 4 + log_k 1.2336 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 BrO3- = PbBrO3+ - -llnl_gamma 4.0 - log_k +1.9373 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ + +Pb+2 + BrO3- = PbBrO3+ + -llnl_gamma 4 + log_k 1.9373 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HAcetate = PbAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.3603 - -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+ + +Pb+2 + HAcetate = PbAcetate+ + H+ + -llnl_gamma 4 + log_k -2.3603 + -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+ # Enthalpy of formation: -115.88 kcal/mol - -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004 + -analytic -2.6822e+1 1.0992e-3 7.3688e+2 8.4407e+0 7.0266e+4 # -Range: 0-300 -1.0000 Pb++ + 1.0000 HCO3- = PbCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7488 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +Pb+2 + HCO3- = PbCO3 + H+ + -llnl_gamma 3 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 Cl- = PbCl+ - -llnl_gamma 4.0 - log_k +1.4374 - -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ + +Pb+2 + Cl- = PbCl+ + -llnl_gamma 4 + log_k 1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ # Enthalpy of formation: -38.63 kcal/mol - -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 + -analytic 1.1948e+2 4.3527e-2 -2.7666e+3 -4.919e+1 -4.3206e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Pb++ = PbCl2 - -llnl_gamma 3.0 - log_k +2.0026 - -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +2 Cl- + Pb+2 = PbCl2 + -llnl_gamma 3 + log_k 2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 # Enthalpy of formation: -77.7 kcal/mol - -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 + -analytic 2.2537e+2 7.7574e-2 -5.5112e+3 -9.2131e+1 -8.6064e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Pb++ = PbCl3- - -llnl_gamma 4.0 - log_k +1.6881 - -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +3 Cl- + Pb+2 = PbCl3- + -llnl_gamma 4 + log_k 1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- # Enthalpy of formation: -117.7 kcal/mol - -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 + -analytic 2.5254e+2 8.9159e-2 -6.0116e+3 -1.0395e+2 -9.388e+1 # -Range: 0-300 -4.0000 Cl- + 1.0000 Pb++ = PbCl4-- - -llnl_gamma 4.0 - log_k +1.4909 - -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +4 Cl- + Pb+2 = PbCl4-2 + -llnl_gamma 4 + log_k 1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 # Enthalpy of formation: -161.23 kcal/mol - -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 + -analytic 1.4048e+2 7.6332e-2 -1.1507e+3 -6.3786e+1 -1.7997e+1 # -Range: 0-300 -1.0000 Pb++ + 1.0000 ClO3- = PbClO3+ - -llnl_gamma 4.0 - log_k -0.2208 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +Pb+2 + ClO3- = PbClO3+ + -llnl_gamma 4 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 F- = PbF+ - -llnl_gamma 4.0 - log_k +0.8284 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ + +Pb+2 + F- = PbF+ + -llnl_gamma 4 + log_k 0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Pb++ = PbF2 - -llnl_gamma 3.0 - log_k +1.6132 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 + +2 F- + Pb+2 = PbF2 + -llnl_gamma 3 + log_k 1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+ = PbH2PO4+ - -llnl_gamma 4.0 - log_k +1.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ + +Pb+2 + HPO4-2 + H+ = PbH2PO4+ + -llnl_gamma 4 + log_k 1.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HPO4-- = PbHPO4 - -llnl_gamma 3.0 - log_k +3.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 + +Pb+2 + HPO4-2 = PbHPO4 + -llnl_gamma 3 + log_k 3.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 I- = PbI+ - -llnl_gamma 4.0 - log_k +1.9597 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ + +Pb+2 + I- = PbI+ + -llnl_gamma 4 + log_k 1.9597 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ # Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Pb++ = PbI2 - -llnl_gamma 3.0 - log_k +2.7615 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 + +2 I- + Pb+2 = PbI2 + -llnl_gamma 3 + log_k 2.7615 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 # Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Pb++ = PbI3- - -llnl_gamma 4.0 - log_k +3.3355 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- + +3 I- + Pb+2 = PbI3- + -llnl_gamma 4 + log_k 3.3355 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- # Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Pb++ = PbI4-- - -llnl_gamma 4.0 - log_k +4.0672 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 + +4 I- + Pb+2 = PbI4-2 + -llnl_gamma 4 + log_k 4.0672 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 NO3- = PbNO3+ - -llnl_gamma 4.0 - log_k +1.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ + +Pb+2 + NO3- = PbNO3+ + -llnl_gamma 4 + log_k 1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 H2O = PbOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ + +Pb+2 + H2O = PbOH+ + H+ + -llnl_gamma 4 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pb++ = PbP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 + +2 HPO4-2 + Pb+2 = PbP2O7-2 + H2O + -llnl_gamma 4 + log_k 7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Thiocyanate- + 1.0000 Pb++ = PbThiocyanate+ - -llnl_gamma 4.0 - log_k +0.9827 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ + +Thiocyanate- + Pb+2 = PbThiocyanate+ + -llnl_gamma 4 + log_k 0.9827 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pd++ + 1.0000 Cl- = PdCl+ - -llnl_gamma 4.0 - log_k +6.0993 - -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ + +Pd+2 + Cl- = PdCl+ + -llnl_gamma 4 + log_k 6.0993 + -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ # Enthalpy of formation: -5.5 kcal/mol - -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001 + -analytic 7.2852e+1 3.6886e-2 7.3102e+2 -3.2402e+1 1.1385e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Pd++ = PdCl2 - -llnl_gamma 3.0 - log_k +10.7327 - -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 +2 Cl- + Pd+2 = PdCl2 + -llnl_gamma 3 + log_k 10.7327 + -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 # Enthalpy of formation: -53.6 kcal/mol - -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001 + -analytic 1.6849e+2 7.9321e-2 8.2874e+2 -7.4416e+1 1.2882e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Pd++ = PdCl3- - -llnl_gamma 4.0 - log_k +13.0937 - -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- +3 Cl- + Pd+2 = PdCl3- + -llnl_gamma 4 + log_k 13.0937 + -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- # Enthalpy of formation: -102 kcal/mol - -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002 + -analytic 4.5978e+1 6.2999e-2 6.9333e+3 -3.0257e+1 1.0817e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Pd++ = PdCl4-- - -llnl_gamma 4.0 - log_k +15.1615 - -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 +4 Cl- + Pd+2 = PdCl4-2 + -llnl_gamma 4 + log_k 15.1615 + -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 # Enthalpy of formation: -154 kcal/mol - -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002 + -analytic -3.2209e+1 5.3432e-2 1.218e+4 -3.7814e+0 1.9006e+2 # -Range: 0-300 -1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+ - -llnl_gamma 3.0 - log_k -2.19 - -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO +Pd+2 + H2O = PdO + 2 H+ + -llnl_gamma 3 + log_k -2.19 + -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO # Enthalpy of formation: -24.7 kcal/mol - -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001 + -analytic 1.3587e+2 2.9292e-2 -4.6645e+3 -5.2997e+1 -7.2825e+1 # -Range: 0-300 -1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -1.0905 - -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ +Pd+2 + H2O = PdOH+ + H+ + -llnl_gamma 4 + log_k -1.0905 + -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ # Enthalpy of formation: -27 kcal/mol - -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000 + -analytic 1.4291e+1 5.8382e-3 -1.9881e+2 -6.6475e+0 -3.1065e+0 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Pm+++ = Pm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.9576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- +2 HCO3- + Pm+3 = Pm(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.9576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pm+++ = Pm(HPO4)2- - -llnl_gamma 4.0 - log_k +9.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- + +2 HPO4-2 + Pm+3 = Pm(HPO4)2- + -llnl_gamma 4 + log_k 9.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Pm+++ = Pm(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.7902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ + +2 H2O + Pm+3 = Pm(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -16.7902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Pm+++ = Pm(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 + +3 H2O + Pm+3 = Pm(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -26.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pm+++ = Pm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.6837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 + +2 HPO4-2 + Pm+3 = Pm(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -4.6837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Pm+++ = Pm(SO4)2- - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- + +2 SO4-2 + Pm+3 = Pm(SO4)2- + -llnl_gamma 4 + log_k 5.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HCO3- = PmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.6288 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ + +Pm+3 + HCO3- = PmCO3+ + H+ + -llnl_gamma 4 + log_k -2.6288 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 Cl- = PmCl++ - -llnl_gamma 4.5 - log_k +0.3400 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 + +Pm+3 + Cl- = PmCl+2 + -llnl_gamma 4.5 + log_k 0.34 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 F- = PmF++ - -llnl_gamma 4.5 - log_k +3.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 + +Pm+3 + F- = PmF+2 + -llnl_gamma 4.5 + log_k 3.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+ = PmH2PO4++ - -llnl_gamma 4.5 - log_k +9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 + +Pm+3 + HPO4-2 + H+ = PmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HCO3- = PmHCO3++ - -llnl_gamma 4.5 - log_k +2.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 + +Pm+3 + HCO3- = PmHCO3+2 + -llnl_gamma 4.5 + log_k 2.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- = PmHPO4+ - -llnl_gamma 4.0 - log_k +5.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ + +Pm+3 + HPO4-2 = PmHPO4+ + -llnl_gamma 4 + log_k 5.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 NO3- = PmNO3++ - -llnl_gamma 4.5 - log_k +1.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 + +Pm+3 + NO3- = PmNO3+2 + -llnl_gamma 4.5 + log_k 1.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 H2O = PmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 + +Pm+3 + H2O = PmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- = PmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.3718 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 + +Pm+3 + HPO4-2 = PmPO4 + H+ + -llnl_gamma 3 + log_k -0.3718 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Pm+++ = PmSO4+ - -llnl_gamma 4.0 - log_k +3.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ + +SO4-2 + Pm+3 = PmSO4+ + -llnl_gamma 4 + log_k 3.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Pr+++ = Pr(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.8525 - -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+ + +2 HAcetate + Pr+3 = Pr(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.8525 + -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+ # Enthalpy of formation: -406.71 kcal/mol - -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005 + -analytic -1.6464e+1 6.2989e-4 -4.4771e+2 3.6947e+0 3.3816e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Pr+++ = Pr(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.2023 - -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3 +3 HAcetate + Pr+3 = Pr(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.2023 + -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3 # Enthalpy of formation: -526.75 kcal/mol - -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005 + -analytic -1.2007e+1 4.9332e-4 0e+0 0e+0 3.2789e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Pr+++ = Pr(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.1076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- +2 HCO3- + Pr+3 = Pr(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.1076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pr+++ = Pr(HPO4)2- - -llnl_gamma 4.0 - log_k +8.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- + +2 HPO4-2 + Pr+3 = Pr(HPO4)2- + -llnl_gamma 4 + log_k 8.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pr+++ = Pr(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.5637 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 + +2 HPO4-2 + Pr+3 = Pr(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -5.5637 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Pr+++ = Pr(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- + +2 SO4-2 + Pr+3 = Pr(SO4)2- + -llnl_gamma 4 + log_k 4.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Pr+++ + 1.0000 HAcetate = PrAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0451 - -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 + +Pr+3 + HAcetate = PrAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.0451 + -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 # Enthalpy of formation: -287.88 kcal/mol - -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005 + -analytic -8.5624e+0 9.3878e-4 -5.7551e+2 2.2087e+0 2.4126e+5 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HCO3- = PrCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.7722 - -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ +Pr+3 + HCO3- = PrCO3+ + H+ + -llnl_gamma 4 + log_k -2.7722 + -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ # Enthalpy of formation: -311.6 kcal/mol - -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002 + -analytic 2.2079e+2 5.2156e-2 -6.5821e+3 -8.7701e+1 -1.0277e+2 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 Cl- = PrCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 +Pr+3 + Cl- = PrCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 # Enthalpy of formation: -205.3 kcal/mol - -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001 + -analytic 7.5152e+1 3.7446e-2 -1.6661e+3 -3.249e+1 -2.602e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Pr+++ = PrCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ +2 Cl- + Pr+3 = PrCl2+ + -llnl_gamma 4 + log_k 0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ # Enthalpy of formation: -243.8 kcal/mol - -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001 + -analytic 2.2848e+2 8.125e-2 -6.0401e+3 -9.3909e+1 -9.4318e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Pr+++ = PrCl3 - -llnl_gamma 3.0 - log_k -0.3203 - -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 +3 Cl- + Pr+3 = PrCl3 + -llnl_gamma 3 + log_k -0.3203 + -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 # Enthalpy of formation: -285.2 kcal/mol - -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002 + -analytic 4.5016e+2 1.3095e-1 -1.2588e+4 -1.8075e+2 -1.9656e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Pr+++ = PrCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- +4 Cl- + Pr+3 = PrCl4- + -llnl_gamma 4 + log_k -0.7447 + -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- # Enthalpy of formation: -329.5 kcal/mol - -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002 + -analytic 5.4245e+2 1.3647e-1 -1.5564e+4 -2.1485e+2 -2.4302e+2 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 F- = PrF++ - -llnl_gamma 4.5 - log_k +4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 +Pr+3 + F- = PrF+2 + -llnl_gamma 4.5 + log_k 4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 # Enthalpy of formation: -243.4 kcal/mol - -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001 + -analytic 9.5146e+1 4.1115e-2 -2.5463e+3 -3.8236e+1 -3.976e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Pr+++ = PrF2+ - -llnl_gamma 4.0 - log_k +7.3447 - -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ +2 F- + Pr+3 = PrF2+ + -llnl_gamma 4 + log_k 7.3447 + -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ # Enthalpy of formation: -325.6 kcal/mol - -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001 + -analytic 2.4997e+2 8.5251e-2 -6.1908e+3 -9.9912e+1 -9.6675e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Pr+++ = PrF3 - -llnl_gamma 3.0 - log_k +9.6610 - -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 +3 F- + Pr+3 = PrF3 + -llnl_gamma 3 + log_k 9.661 + -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 # Enthalpy of formation: -410.8 kcal/mol - -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002 + -analytic 4.7885e+2 1.3764e-1 -1.208e+4 -1.898e+2 -1.8864e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Pr+++ = PrF4- - -llnl_gamma 4.0 - log_k +11.5375 - -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- +4 F- + Pr+3 = PrF4- + -llnl_gamma 4 + log_k 11.5375 + -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- # Enthalpy of formation: -500.7 kcal/mol - -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002 + -analytic 5.5774e+2 1.4067e-1 -1.3523e+4 -2.1933e+2 -2.1118e+2 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+ = PrH2PO4++ - -llnl_gamma 4.5 - log_k +9.5950 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 +Pr+3 + HPO4-2 + H+ = PrH2PO4+2 + -llnl_gamma 4.5 + log_k 9.595 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 # Enthalpy of formation: -481.5 kcal/mol - -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000 + -analytic 1.0501e+2 6.3059e-2 3.8161e+2 -4.6656e+1 5.9234e+0 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HCO3- = PrHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 +Pr+3 + HCO3- = PrHCO3+2 + -llnl_gamma 4.5 + log_k 1.919 + -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 # Enthalpy of formation: -336.8 kcal/mol - -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001 + -analytic 2.201e+1 2.8541e-2 1.4574e+3 -1.3522e+1 2.2734e+1 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HPO4-- = PrHPO4+ - -llnl_gamma 4.0 - log_k +5.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ +Pr+3 + HPO4-2 = PrHPO4+ + -llnl_gamma 4 + log_k 5.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pr+++ + 1.0000 NO3- = PrNO3++ - -llnl_gamma 4.5 - log_k +0.6546 - -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 + +Pr+3 + NO3- = PrNO3+2 + -llnl_gamma 4.5 + log_k 0.6546 + -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 # Enthalpy of formation: -224.9 kcal/mol - -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001 + -analytic 1.4297e+1 2.5214e-2 2.1756e+3 -1.149e+1 3.3943e+1 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 H2O = PrO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -17.29 - -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ +Pr+3 + H2O = PrO+ + 2 H+ + -llnl_gamma 4 + log_k -17.29 + -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ # Enthalpy of formation: -209 kcal/mol - -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002 + -analytic 1.7927e+2 2.9467e-2 -1.3815e+4 -6.4259e+1 -2.1562e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Pr+++ = PrO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -37.5852 - -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- +2 H2O + Pr+3 = PrO2- + 4 H+ + -llnl_gamma 4 + log_k -37.5852 + -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- # Enthalpy of formation: -233.4 kcal/mol - -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005 + -analytic -4.448e+1 -1.6327e-2 -7.9031e+3 1.9348e+1 -8.544e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Pr+++ = PrO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.5901 - -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H +2 H2O + Pr+3 = PrO2H + 3 H+ + -llnl_gamma 3 + log_k -26.5901 + -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H # Enthalpy of formation: -250.1 kcal/mol - -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002 + -analytic 3.393e+2 4.4894e-2 -2.3769e+4 -1.2106e+2 -3.7099e+2 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 H2O = PrOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.274 - -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 +Pr+3 + H2O = PrOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.274 + -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 # Enthalpy of formation: -217.7 kcal/mol - -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001 + -analytic 5.6599e+1 1.1073e-2 -5.9197e+3 -1.9525e+1 -9.2388e+1 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HPO4-- = PrPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 +Pr+3 + HPO4-2 = PrPO4 + H+ + -llnl_gamma 3 + log_k -0.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Pr+++ = PrSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ + +SO4-2 + Pr+3 = PrSO4+ + -llnl_gamma 4 + log_k -3.687 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ # Enthalpy of formation: -381.5 kcal/mol - -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002 + -analytic 2.9156e+2 8.4671e-2 -1.0638e+4 -1.1509e+2 -1.6608e+2 # -Range: 0-300 -2.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)2 - -llnl_gamma 3.0 - log_k +23.8483 - -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +2 HPO4-2 + Pu+4 = Pu(HPO4)2 + -llnl_gamma 3 + log_k 23.8483 + -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 # Enthalpy of formation: -3094.13 kJ/mol - -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002 + -analytic 9.2387e+2 3.2577e-1 -2.0881e+4 -3.7466e+2 -3.5492e+2 # -Range: 0-200 -3.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)3-- - -llnl_gamma 4.0 - log_k +33.4599 - -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 +3 HPO4-2 + Pu+4 = Pu(HPO4)3-2 + -llnl_gamma 4 + log_k 33.4599 + -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 # Enthalpy of formation: -4418.63 kJ/mol - -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002 + -analytic 6.4515e+2 2.3011e-1 -1.2752e+4 -2.5761e+2 -1.9917e+2 # -Range: 0-300 -4.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)4---- - -llnl_gamma 4.0 - log_k +43.2467 - -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 +4 HPO4-2 + Pu+4 = Pu(HPO4)4-4 + -llnl_gamma 4 + log_k 43.2467 + -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 # Enthalpy of formation: -5781.7 kJ/mol - -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002 + -analytic 8.5301e+2 3.073e-1 -1.3644e+4 -3.4573e+2 -2.1316e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Pu++++ = Pu(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -2.3235 - -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 +2 H2O + Pu+4 = Pu(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -2.3235 + -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 # Enthalpy of formation: -1033.22 kJ/mol - -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001 + -analytic 7.5979e+1 6.8394e-3 -6.371e+3 -2.3833e+1 -9.9435e+1 # -Range: 0-300 -3.0000 H2O + 1.0000 Pu++++ = Pu(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -5.281 - -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ +3 H2O + Pu+4 = Pu(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -5.281 + -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ # Enthalpy of formation: -1296.83 kJ/mol - -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002 + -analytic 1.0874e+2 1.4199e-2 -8.4954e+3 -3.6278e+1 -1.3259e+2 # -Range: 0-300 -4.0000 H2O + 1.0000 Pu++++ = Pu(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -9.5174 - -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +4 H2O + Pu+4 = Pu(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -9.5174 + -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 # Enthalpy of formation: -1570.13 kJ/mol - -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002 + -analytic 2.7913e+2 1.0252e-1 -1.1289e+4 -1.1369e+2 -1.9181e+2 # -Range: 0-200 -2.0000 SO4-- + 1.0000 Pu++++ = Pu(SO4)2 - -llnl_gamma 3.0 - log_k +10.2456 - -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 +2 SO4-2 + Pu+4 = Pu(SO4)2 + -llnl_gamma 3 + log_k 10.2456 + -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 # Enthalpy of formation: -2314.08 kJ/mol - -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002 + -analytic 5.3705e+2 1.9308e-1 -1.3213e+4 -2.1824e+2 -2.2457e+2 # -Range: 0-200 -2.0000 SO4-- + 1.0000 Pu+++ = Pu(SO4)2- - -llnl_gamma 4.0 - log_k +6.3200 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- +2 SO4-2 + Pu+3 = Pu(SO4)2- + -llnl_gamma 4 + log_k 6.32 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Pu++++ + 1.0000 F- = PuF+++ - -llnl_gamma 5.0 - log_k +8.4600 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 + +Pu+4 + F- = PuF+3 + -llnl_gamma 5 + log_k 8.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Pu++++ = PuF2++ - -llnl_gamma 4.5 - log_k +15.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 + +2 F- + Pu+4 = PuF2+2 + -llnl_gamma 4.5 + log_k 15.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Pu++++ = PuF3+ - -llnl_gamma 4.0 - log_k +5.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ + +3 F- + Pu+4 = PuF3+ + -llnl_gamma 4 + log_k 5.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ # Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Pu++++ = PuF4 - -llnl_gamma 3.0 - log_k +4.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 + +4 F- + Pu+4 = PuF4 + -llnl_gamma 3 + log_k 4.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+ = PuH2PO4++ - -llnl_gamma 4.5 - log_k +9.6817 - -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 + +Pu+3 + HPO4-2 + H+ = PuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.6817 + -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 # Enthalpy of formation: -1855.04 kJ/mol - -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002 + -analytic 2.1595e+2 6.4502e-2 -6.4723e+3 -8.2341e+1 -1.0106e+2 # -Range: 0-300 -1.0000 Pu++++ + 1.0000 HPO4-- = PuHPO4++ - -llnl_gamma 4.5 - log_k +13.0103 - -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 +Pu+4 + HPO4-2 = PuHPO4+2 + -llnl_gamma 4.5 + log_k 13.0103 + -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 # Enthalpy of formation: -1787.67 kJ/mol - -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002 + -analytic 2.2662e+2 7.1073e-2 -6.9134e+3 -8.5504e+1 -1.0794e+2 # -Range: 0-300 -2.0000 HCO3- + 1.0000 PuO2++ = PuO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.7428 - -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 +2 HCO3- + PuO2+2 = PuO2(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -5.7428 + -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 # Enthalpy of formation: -2149.11 kJ/mol - -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002 + -analytic 2.6589e+2 7.6132e-2 -9.7187e+3 -1.0577e+2 -1.5173e+2 # -Range: 0-300 -1.0000 PuO2++ + 1.0000 Cl- = PuO2Cl+ - -llnl_gamma 4.0 - log_k -0.2084 - -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ +PuO2+2 + Cl- = PuO2Cl+ + -llnl_gamma 4 + log_k -0.2084 + -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ # Enthalpy of formation: -977.045 kJ/mol - -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001 + -analytic 9.8385e+1 3.8617e-2 -2.521e+3 -4.1075e+1 -3.9367e+1 # -Range: 0-300 -1.0000 PuO2++ + 1.0000 F- = PuO2F+ - -llnl_gamma 4.0 - log_k +5.6674 - -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ +PuO2+2 + F- = PuO2F+ + -llnl_gamma 4 + log_k 5.6674 + -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ # Enthalpy of formation: -1162.13 kJ/mol - -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001 + -analytic 1.1412e+2 4.1224e-2 -2.0503e+3 -4.6009e+1 -3.2027e+1 # -Range: 0-300 -2.0000 F- + 1.0000 PuO2++ = PuO2F2 - -llnl_gamma 3.0 - log_k +10.9669 - -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 +2 F- + PuO2+2 = PuO2F2 + -llnl_gamma 3 + log_k 10.9669 + -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 # Enthalpy of formation: -1507.75 kJ/mol - -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001 + -analytic 2.5502e+2 9.1597e-2 -4.4557e+3 -1.0362e+2 -7.5752e+1 # -Range: 0-200 -3.0000 F- + 1.0000 PuO2++ = PuO2F3- - -llnl_gamma 4.0 - log_k +15.9160 - -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- +3 F- + PuO2+2 = PuO2F3- + -llnl_gamma 4 + log_k 15.916 + -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- # Enthalpy of formation: -1857.02 kJ/mol - -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002 + -analytic 3.6102e+2 8.6364e-2 -8.7129e+3 -1.3805e+2 -1.3606e+2 # -Range: 0-300 -4.0000 F- + 1.0000 PuO2++ = PuO2F4-- - -llnl_gamma 4.0 - log_k +18.7628 - -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 +4 F- + PuO2+2 = PuO2F4-2 + -llnl_gamma 4 + log_k 18.7628 + -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 # Enthalpy of formation: -2202.95 kJ/mol - -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002 + -analytic 4.6913e+2 1.3649e-1 -9.8336e+3 -1.851e+2 -1.5358e+2 # -Range: 0-300 -1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+ = PuO2H2PO4+ - -llnl_gamma 4.0 - log_k +11.2059 - -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ +PuO2+2 + HPO4-2 + H+ = PuO2H2PO4+ + -llnl_gamma 4 + log_k 11.2059 + -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ # Enthalpy of formation: -2120.3 kJ/mol - -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001 + -analytic 2.1053e+2 6.8671e-2 -4.339e+3 -8.293e+1 -6.7768e+1 # -Range: 0-300 -1.0000 PuO2+ + 1.0000 H2O = PuO2OH +1.0000 H+ - -llnl_gamma 3.0 - log_k -9.6674 - -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH +PuO2+ + H2O = PuO2OH + H+ + -llnl_gamma 3 + log_k -9.6674 + -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH # Enthalpy of formation: -1130.85 kJ/mol - -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001 + -analytic 7.108e+1 2.6141e-2 -5.0337e+3 -2.8956e+1 -8.5504e+1 # -Range: 0-200 -1.0000 PuO2++ + 1.0000 H2O = PuO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.6379 - -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ +PuO2+2 + H2O = PuO2OH+ + H+ + -llnl_gamma 4 + log_k -5.6379 + -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ # Enthalpy of formation: -1062.13 kJ/mol - -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005 + -analytic -3.9012e+0 1.1645e-3 -1.1299e+3 1.3419e+0 -1.4364e+5 # -Range: 0-300 -1.0000 SO4-- + 1.0000 PuO2++ = PuO2SO4 - -llnl_gamma 3.0 - log_k +3.2658 - -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 +SO4-2 + PuO2+2 = PuO2SO4 + -llnl_gamma 3 + log_k 3.2658 + -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 # Enthalpy of formation: -1711.11 kJ/mol - -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001 + -analytic 2.0363e+2 7.3903e-2 -5.194e+3 -8.2833e+1 -8.8273e+1 # -Range: 0-200 -1.0000 Pu+++ + 1.0000 H2O = PuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.968 - -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 +Pu+3 + H2O = PuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.968 + -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 # Enthalpy of formation: -823.876 kJ/mol - -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005 + -analytic 3.0065e+0 3.0278e-3 -1.9675e+3 -1.61e+0 -1.1524e+5 # -Range: 0-300 -1.0000 Pu++++ + 1.0000 H2O = PuOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.5048 - -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 +Pu+4 + H2O = PuOH+3 + H+ + -llnl_gamma 5 + log_k -0.5048 + -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 # Enthalpy of formation: -773.549 kJ/mol - -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001 + -analytic 4.1056e+1 1.1119e-3 -3.9252e+3 -1.1609e+1 -6.126e+1 # -Range: 0-300 -1.0000 SO4-- + 1.0000 Pu+++ = PuSO4+ - -llnl_gamma 4.0 - log_k +3.4935 - -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ +SO4-2 + Pu+3 = PuSO4+ + -llnl_gamma 4 + log_k 3.4935 + -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ # Enthalpy of formation: -1486.55 kJ/mol - -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001 + -analytic 1.9194e+2 7.7154e-2 -4.2751e+3 -7.9646e+1 -6.6765e+1 # -Range: 0-300 -1.0000 SO4-- + 1.0000 Pu++++ = PuSO4++ - -llnl_gamma 4.5 - log_k +5.7710 - -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 +SO4-2 + Pu+4 = PuSO4+2 + -llnl_gamma 4.5 + log_k 5.771 + -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 # Enthalpy of formation: -1433.16 kJ/mol - -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001 + -analytic 1.9418e+2 7.5477e-2 -4.2767e+3 -7.9425e+1 -6.6792e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ra++ = Ra(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.9018 - -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2 +2 HAcetate + Ra+2 = Ra(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.9018 + -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2 # Enthalpy of formation: -353.26 kcal/mol - -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005 + -analytic 2.2767e+1 3.1254e-3 -6.4558e+3 -7.2253e+0 7.0689e+5 # -Range: 0-300 -1.0000 Ra++ + 1.0000 HAcetate = RaAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.709 - -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+ +Ra+2 + HAcetate = RaAcetate+ + H+ + -llnl_gamma 4 + log_k -3.709 + -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+ # Enthalpy of formation: -239.38 kcal/mol - -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004 + -analytic -1.8268e+1 2.9956e-3 1.9313e+1 5.2767e+0 4.9771e+4 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Rb+ = Rb(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.7636 - -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2- +2 HAcetate + Rb+ = Rb(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.7636 + -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2- # Enthalpy of formation: -292.49 kcal/mol - -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001 + -analytic -1.9198e+2 -4.2101e-2 5.5792e+3 7.1152e+1 8.7114e+1 # -Range: 0-300 -1.0000 Rb+ + 1.0000 Br- = RbBr - -llnl_gamma 3.0 - log_k -1.2168 - -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr +Rb+ + Br- = RbBr + -llnl_gamma 3 + log_k -1.2168 + -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr # Enthalpy of formation: -85.73 kcal/mol - -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001 + -analytic 1.2054e+2 3.3825e-2 -3.95e+3 -4.792e+1 -6.1671e+1 # -Range: 0-300 -1.0000 Rb+ + 1.0000 HAcetate = RbAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7279 - -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate +Rb+ + HAcetate = RbAcetate + H+ + -llnl_gamma 3 + log_k -4.7279 + -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate # Enthalpy of formation: -174.95 kcal/mol - -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005 + -analytic 1.5661e+1 -2.423e-3 -2.528e+3 -5.4433e+0 2.0344e+5 # -Range: 0-300 -1.0000 Rb+ + 1.0000 Cl- = RbCl - -llnl_gamma 3.0 - log_k -0.9595 - -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl +Rb+ + Cl- = RbCl + -llnl_gamma 3 + log_k -0.9595 + -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl # Enthalpy of formation: -96.8 kcal/mol - -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001 + -analytic 1.2689e+2 3.5557e-2 -4.0822e+3 -5.0412e+1 -6.3736e+1 # -Range: 0-300 -1.0000 Rb+ + 1.0000 F- = RbF - -llnl_gamma 3.0 - log_k +0.9602 - -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF +Rb+ + F- = RbF + -llnl_gamma 3 + log_k 0.9602 + -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF # Enthalpy of formation: -139.71 kcal/mol - -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001 + -analytic 1.3893e+2 3.8188e-2 -3.8677e+3 -5.5109e+1 -6.0393e+1 # -Range: 0-300 -1.0000 Rb+ + 1.0000 I- = RbI - -llnl_gamma 3.0 - log_k -0.8136 - -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI +Rb+ + I- = RbI + -llnl_gamma 3 + log_k -0.8136 + -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI # Enthalpy of formation: -71.92 kcal/mol - -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001 + -analytic 1.1486e+2 3.3121e-2 -3.4217e+3 -4.6096e+1 -5.3426e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)2+ - -llnl_gamma 4.0 - log_k +3.7527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ +2 Cl- + Ru+3 = Ru(Cl)2+ + -llnl_gamma 4 + log_k 3.7527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)3 - -llnl_gamma 3.0 - log_k +4.2976 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 + +3 Cl- + Ru+3 = Ru(Cl)3 + -llnl_gamma 3 + log_k 4.2976 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Ru+++ = Ru(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ + +2 H2O + Ru+3 = Ru(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -3.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ru(OH)2++ + 1.0000 Cl- = Ru(OH)2Cl+ - -llnl_gamma 4.0 - log_k +1.3858 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ + +Ru(OH)2+2 + Cl- = Ru(OH)2Cl+ + -llnl_gamma 4 + log_k 1.3858 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl2 - -llnl_gamma 3.0 - log_k +1.8081 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 + +2 Cl- + Ru(OH)2+2 = Ru(OH)2Cl2 + -llnl_gamma 3 + log_k 1.8081 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl3- - -llnl_gamma 4.0 - log_k +1.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- + +3 Cl- + Ru(OH)2+2 = Ru(OH)2Cl3- + -llnl_gamma 4 + log_k 1.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl4-- - -llnl_gamma 4.0 - log_k +2.7052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 + +4 Cl- + Ru(OH)2+2 = Ru(OH)2Cl4-2 + -llnl_gamma 4 + log_k 2.7052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru(OH)2++ = Ru(OH)2SO4 - -llnl_gamma 3.0 - log_k +1.7941 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 + +SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4 + -llnl_gamma 3 + log_k 1.7941 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 # Enthalpy of formation: -0 kcal/mol - + #3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ # Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 # 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 log_k +0.1610 #1 + 2 + 3 -2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ - -llnl_gamma 3.0 +2 H2O + Ru(OH)2+2 = Ru(OH)4 + 2 H+ + -llnl_gamma 3 # log_k +18.0322 - log_k -7.0538 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 + log_k -7.0538 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Ru+++ = Ru(SO4)2- - -llnl_gamma 4.0 - log_k +3.0627 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- + +2 SO4-2 + Ru+3 = Ru(SO4)2- + -llnl_gamma 4 + log_k 3.0627 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- # Enthalpy of formation: -0 kcal/mol - -4.0000 Ru(OH)2++ + 4.0000 H2O = Ru4(OH)12++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k +7.1960 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 + +4 Ru(OH)2+2 + 4 H2O = Ru4(OH)12+4 + 4 H+ + -llnl_gamma 5.5 + log_k 7.196 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Ru++ + 1.0000 Cl- = RuCl+ - -llnl_gamma 4.0 - log_k -0.4887 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ + +Ru+2 + Cl- = RuCl+ + -llnl_gamma 4 + log_k -0.4887 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ru+++ + 1.0000 Cl- = RuCl++ - -llnl_gamma 4.5 - log_k +2.1742 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 + +Ru+3 + Cl- = RuCl+2 + -llnl_gamma 4.5 + log_k 2.1742 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Ru+++ = RuCl4- - -llnl_gamma 4.0 - log_k +4.1418 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- + +4 Cl- + Ru+3 = RuCl4- + -llnl_gamma 4 + log_k 4.1418 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- # Enthalpy of formation: -0 kcal/mol - -5.0000 Cl- + 1.0000 Ru+++ = RuCl5-- - -llnl_gamma 4.0 - log_k +3.8457 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 + +5 Cl- + Ru+3 = RuCl5-2 + -llnl_gamma 4 + log_k 3.8457 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 # Enthalpy of formation: -0 kcal/mol - -6.0000 Cl- + 1.0000 Ru+++ = RuCl6--- - -llnl_gamma 4.0 - log_k +3.4446 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 + +6 Cl- + Ru+3 = RuCl6-3 + -llnl_gamma 4 + log_k 3.4446 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Ru+++ + 1.0000 H2O = RuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2392 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 + +Ru+3 + H2O = RuOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.2392 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru++ = RuSO4 - -llnl_gamma 3.0 - log_k +2.3547 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 + +SO4-2 + Ru+2 = RuSO4 + -llnl_gamma 3 + log_k 2.3547 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru+++ = RuSO4+ - -llnl_gamma 4.0 - log_k +1.9518 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ + +SO4-2 + Ru+3 = RuSO4+ + -llnl_gamma 4 + log_k 1.9518 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HS- = S-- +1.0000 H+ - -llnl_gamma 5.0 - log_k -12.9351 - -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 + +HS- = S-2 + H+ + -llnl_gamma 5 + log_k -12.9351 + -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 # Enthalpy of formation: 32.928 kJ/mol - -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001 + -analytic 9.7756e+1 3.2913e-2 -5.0784e+3 -4.1812e+1 -7.9273e+1 # -Range: 0-300 -2.0000 H+ + 2.0000 SO3-- = S2O5-- + H2O - -llnl_gamma 4.0 - log_k 9.5934 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4 + log_k 9.5934 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.12262E+03 0.62883E-01 -0.18005E+04 -0.50798E+02 -0.28132E+02 + -analytic 0.12262E+3 0.62883E-1 -0.18005E+4 -0.50798E+2 -0.28132E+2 # -Range: 0-300 -2.0000 H+ + 1.0000 SO3-- = SO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k +9.0656 - -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3 + log_k 9.0656 + -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 # Enthalpy of formation: -77.194 kcal/mol - -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001 + -analytic 9.4048e+1 6.2127e-2 -1.1072e+3 -4.031e+1 -1.7305e+1 # -Range: 0-300 -1.0000 Sb(OH)3 + 1.0000 H+ = Sb(OH)2+ +1.0000 H2O - -llnl_gamma 4.0 - log_k +1.4900 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ +Sb(OH)3 + H+ = Sb(OH)2+ + H2O + -llnl_gamma 4 + log_k 1.49 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ # Enthalpy of formation: -0 kcal/mol - - -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001 + + -analytic -4.9192e+0 -1.6439e-4 1.4777e+3 6.0724e-1 2.3059e+1 # -Range: 0-300 -1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F- = Sb(OH)2F +1.0000 H2O - -llnl_gamma 3.0 - log_k +7.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F +Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O + -llnl_gamma 3 + log_k 7.17 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F # Enthalpy of formation: -0 kcal/mol - - -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006 + + -analytic -1.6961e+2 5.7364e-2 2.7207e+4 3.7969e+1 -2.2834e+6 # -Range: 0-300 -1.0000 Sb(OH)3 + 1.0000 H2O = Sb(OH)4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- +Sb(OH)3 + H2O = Sb(OH)4- + H+ + -llnl_gamma 4 + log_k -11.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- # Enthalpy of formation: -0 kcal/mol - - -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004 + + -analytic 4.9839e+1 -6.7112e-3 -4.8976e+3 -1.7138e+1 -8.3725e+4 # -Range: 0-300 -4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+ = Sb2S4-- +6.0000 H2O - -llnl_gamma 4.0 - log_k +39.1100 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 +4 HS- + 2 Sb(OH)3 + 2 H+ = Sb2S4-2 + 6 H2O + -llnl_gamma 4 + log_k 39.11 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 # Enthalpy of formation: -0 kcal/mol - - -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002 + + -analytic 1.7631e+2 8.3686e-2 9.7091e+3 -7.8605e+1 1.5145e+2 # -Range: 0-300 -4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3 = SbCl4- +3.0000 H2O - -llnl_gamma 4.0 - log_k +3.0720 - -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- +4 Cl- + 3 H+ + Sb(OH)3 = SbCl4- + 3 H2O + -llnl_gamma 4 + log_k 3.072 + -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Sc+++ = Sc(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.7237 - -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+ + +2 HAcetate + Sc+3 = Sc(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -3.7237 + -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+ # Enthalpy of formation: -389.32 kcal/mol - -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005 + -analytic -4.1862e+1 -3.9443e-5 2.1444e+2 1.2616e+1 5.5442e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Sc+++ = Sc(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -6.6777 - -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3 +3 HAcetate + Sc+3 = Sc(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -6.6777 + -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3 # Enthalpy of formation: -511.84 kcal/mol - -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005 + -analytic -5.2525e+1 1.6181e-3 7.5022e+2 1.3988e+1 7.354e+5 # -Range: 0-300 -1.0000 Sc+++ + 1.0000 HAcetate = ScAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.4294 - -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2 +Sc+3 + HAcetate = ScAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2 # Enthalpy of formation: -268.1 kcal/mol - -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005 + -analytic -2.34e+1 1.3144e-4 1.1125e+2 7.3527e+0 3.0025e+5 # -Range: 0-300 -6.0000 F- + 4.0000 H+ + 1.0000 SiO2 = SiF6-- +2.0000 H2O - -llnl_gamma 4.0 - log_k +26.2749 - -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 +6 F- + 4 H+ + SiO2 = SiF6-2 + 2 H2O + -llnl_gamma 4 + log_k 26.2749 + -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 # Enthalpy of formation: -571 kcal/mol - -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000 + -analytic 2.3209e+2 1.0685e-1 5.8428e+2 -9.6798e+1 9.0486e+0 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Sm+++ = Sm(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.7132 - -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+ +2 HAcetate + Sm+3 = Sm(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.7132 + -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+ # Enthalpy of formation: -403.5 kcal/mol - -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005 + -analytic -1.4192e+1 2.1732e-3 -1.0267e+3 2.9516e+0 4.4389e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Sm+++ = Sm(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -7.8798 - -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3 +3 HAcetate + Sm+3 = Sm(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -7.8798 + -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3 # Enthalpy of formation: -523.91 kcal/mol - -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005 + -analytic -2.0765e+1 1.1047e-3 -5.1181e+2 3.4797e+0 5.0618e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Sm+++ = Sm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- +2 HCO3- + Sm+3 = Sm(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sm+++ = Sm(HPO4)2- - -llnl_gamma 4.0 - log_k +9.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- + +2 HPO4-2 + Sm+3 = Sm(HPO4)2- + -llnl_gamma 4 + log_k 9.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with SmO2- #4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -36.8803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sm+++ = Sm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 + +2 HPO4-2 + Sm+3 = Sm(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -4.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Sm+++ = Sm(SO4)2- - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- + +2 SO4-2 + Sm+3 = Sm(SO4)2- + -llnl_gamma 4 + log_k 5.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 HAcetate = SmAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.9205 - -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2 + +Sm+3 + HAcetate = SmAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2 # Enthalpy of formation: -284.55 kcal/mol - -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005 + -analytic -1.1734e+1 1.0889e-3 -5.1061e+2 3.3317e+0 2.6395e+5 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HCO3- = SmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4 + log_k -2.479 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ # Enthalpy of formation: -308.8 kcal/mol - -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002 + -analytic 2.3486e+2 5.3703e-2 -7.0193e+3 -9.2863e+1 -1.096e+2 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 Cl- = SmCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 # Enthalpy of formation: -201.7 kcal/mol - -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001 + -analytic 9.4972e+1 3.9428e-2 -2.4198e+3 -3.9718e+1 -3.7787e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Sm+++ = SmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ # Enthalpy of formation: -240.3 kcal/mol - -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002 + -analytic 2.5872e+2 8.4154e-2 -7.2061e+3 -1.0493e+2 -1.1252e+2 # -Range: 0-300 -3.0000 Cl- + 1.0000 Sm+++ = SmCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3 + log_k -0.3936 + -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 # Enthalpy of formation: -281.7 kcal/mol - -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002 + -analytic 4.9535e+2 1.352e-1 -1.4325e+4 -1.972e+2 -2.2367e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Sm+++ = SmCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4 + log_k -0.818 + -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- # Enthalpy of formation: -326.2 kcal/mol - -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002 + -analytic 6.0562e+2 1.4212e-1 -1.7982e+4 -2.3782e+2 -2.8077e+2 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 F- = SmF++ - -llnl_gamma 4.5 - log_k +4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 +Sm+3 + F- = SmF+2 + -llnl_gamma 4.5 + log_k 4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 # Enthalpy of formation: -239.9 kcal/mol - -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001 + -analytic 1.1514e+2 4.3117e-2 -3.2853e+3 -4.5499e+1 -5.1297e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Sm+++ = SmF2+ - -llnl_gamma 4.0 - log_k +7.6379 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ +2 F- + Sm+3 = SmF2+ + -llnl_gamma 4 + log_k 7.6379 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ # Enthalpy of formation: -322.2 kcal/mol - -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002 + -analytic 2.803e+2 8.8143e-2 -7.2857e+3 -1.1092e+2 -1.1377e+2 # -Range: 0-300 -3.0000 F- + 1.0000 Sm+++ = SmF3 - -llnl_gamma 3.0 - log_k +10.0275 - -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 +3 F- + Sm+3 = SmF3 + -llnl_gamma 3 + log_k 10.0275 + -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 # Enthalpy of formation: -407.7 kcal/mol - -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002 + -analytic 5.2425e+2 1.4191e-1 -1.3728e+4 -2.0628e+2 -2.1436e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Sm+++ = SmF4- - -llnl_gamma 4.0 - log_k +11.9773 - -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- +4 F- + Sm+3 = SmF4- + -llnl_gamma 4 + log_k 11.9773 + -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- # Enthalpy of formation: -497.7 kcal/mol - -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002 + -analytic 6.2228e+2 1.4659e-1 -1.5887e+4 -2.4275e+2 -2.4809e+2 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+ = SmH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 # Enthalpy of formation: -477.8 kcal/mol - -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000 + -analytic 1.2451e+2 6.4959e-2 -3.9576e+2 -5.3772e+1 -6.2124e+0 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HCO3- = SmHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 # Enthalpy of formation: -327.9 kcal/mol - -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001 + -analytic 5.552e+1 3.3265e-2 -7.3142e+2 -2.4727e+1 -1.143e+1 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HPO4-- = SmHPO4+ - -llnl_gamma 4.0 - log_k +5.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ +Sm+3 + HPO4-2 = SmHPO4+ + -llnl_gamma 4 + log_k 5.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 NO3- = SmNO3++ - -llnl_gamma 4.5 - log_k +0.8012 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 # Enthalpy of formation: -221.6 kcal/mol - -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001 + -analytic 3.3782e+1 2.7125e-2 1.5091e+3 -1.8632e+1 2.3537e+1 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 H2O = SmO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.4837 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4 + log_k -16.4837 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ # Enthalpy of formation: -206.5 kcal/mol - -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002 + -analytic 1.8554e+2 3.0198e-2 -1.3791e+4 -6.6588e+1 -2.1526e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Sm+++ = SmO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -35.0197 - -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4 + log_k -35.0197 + -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- # Enthalpy of formation: -233.5 kcal/mol - -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005 + -analytic 1.3508e+1 -8.3384e-3 -1.0325e+4 -1.5506e+0 -6.7392e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Sm+++ = SmO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.9304 - -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3 + log_k -25.9304 + -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H # Enthalpy of formation: -247.7 kcal/mol - -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002 + -analytic 3.6882e+2 5.3761e-2 -2.4317e+4 -1.3305e+2 -3.7956e+2 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 H2O = SmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9808 - -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 # Enthalpy of formation: -214.6 kcal/mol - -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001 + -analytic 6.3793e+1 1.1977e-2 -6.0852e+3 -2.2198e+1 -9.4972e+1 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HPO4-- = SmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 +Sm+3 + HPO4-2 = SmPO4 + H+ + -llnl_gamma 3 + log_k -0.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 SO4-- = SmSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ # Enthalpy of formation: -377.8 kcal/mol - -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002 + -analytic 3.0597e+2 8.6258e-2 -9.0231e+3 -1.2032e+2 -1.4089e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Sn++ = Sn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.9102 - -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +2 H2O + Sn+2 = Sn(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -7.9102 + -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 # Enthalpy of formation: -128.683 kcal/mol - -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001 + -analytic -3.7979e+1 -1.0893e-2 -1.2048e+3 1.51e+1 -2.0445e+1 # -Range: 0-200 -2.0000 H2O + 1.0000 Sn++++ = Sn(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -0.1902 - -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 +2 H2O + Sn+4 = Sn(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -0.1902 + -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 # Enthalpy of formation: -129.888 kcal/mol - -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005 + -analytic -2.1675e+1 5.9697e-3 3.3953e+3 4.8158e+0 -3.2042e+5 # -Range: 0-300 -3.0000 H2O + 1.0000 Sn++++ = Sn(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +0.5148 - -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ +3 H2O + Sn+4 = Sn(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k 0.5148 + -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ # Enthalpy of formation: -199.537 kcal/mol - -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005 + -analytic -3.3294e+1 8.858e-3 5.3803e+3 7.4994e+0 -4.8389e+5 # -Range: 0-300 -3.0000 H2O + 1.0000 Sn++ = Sn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -17.4052 - -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- +3 H2O + Sn+2 = Sn(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -17.4052 + -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- # Enthalpy of formation: -184.417 kcal/mol - -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002 + -analytic 1.5614e+2 1.9943e-2 -1.07e+4 -5.8031e+1 -1.6701e+2 # -Range: 0-300 -4.0000 H2O + 1.0000 Sn++++ = Sn(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k +0.8497 - -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 +4 H2O + Sn+4 = Sn(OH)4 + 4 H+ + -llnl_gamma 3 + log_k 0.8497 + -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 # Enthalpy of formation: -268.682 kcal/mol - -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001 + -analytic -7.9563e+1 -2.2641e-2 2.6682e+3 3.1614e+1 4.5337e+1 # -Range: 0-200 -2.0000 SO4-- + 1.0000 Sn++++ = Sn(SO4)2 - -llnl_gamma 3.0 - log_k -0.8072 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 +2 SO4-2 + Sn+4 = Sn(SO4)2 + -llnl_gamma 3 + log_k -0.8072 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Sn++ + 1.0000 Cl- = SnCl+ - -llnl_gamma 4.0 - log_k +1.0500 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ + +Sn+2 + Cl- = SnCl+ + -llnl_gamma 4 + log_k 1.05 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ # Enthalpy of formation: -0 kcal/mol - - -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002 + + -analytic 3.0558e+2 8.2458e-2 -8.9329e+3 -1.2088e+2 -1.3948e+2 # -Range: 0-300 -2.0000 Cl- + 1.0000 Sn++ = SnCl2 - -llnl_gamma 3.0 - log_k +1.7100 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 +2 Cl- + Sn+2 = SnCl2 + -llnl_gamma 3 + log_k 1.71 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 # Enthalpy of formation: -0 kcal/mol - - -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002 + + -analytic 3.66e+2 1.0753e-1 -1.0006e+4 -1.466e+2 -1.5624e+2 # -Range: 0-300 -3.0000 Cl- + 1.0000 Sn++ = SnCl3- - -llnl_gamma 4.0 - log_k +1.6900 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- +3 Cl- + Sn+2 = SnCl3- + -llnl_gamma 4 + log_k 1.69 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- # Enthalpy of formation: -0 kcal/mol - - -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002 + + -analytic 3.6019e+2 1.0602e-1 -1.0337e+4 -1.4363e+2 -1.6141e+2 # -Range: 0-300 -1.0000 Sn++ + 1.0000 F- = SnF+ - -llnl_gamma 4.0 - log_k +4.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ +Sn+2 + F- = SnF+ + -llnl_gamma 4 + log_k 4.08 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ # Enthalpy of formation: -0 kcal/mol - - -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002 + + -analytic 3.002e+2 7.5485e-2 -8.4231e+3 -1.1734e+2 -1.3152e+2 # -Range: 0-300 -2.0000 F- + 1.0000 Sn++ = SnF2 - -llnl_gamma 3.0 - log_k +6.6800 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 +2 F- + Sn+2 = SnF2 + -llnl_gamma 3 + log_k 6.68 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 # Enthalpy of formation: -0 kcal/mol - - -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002 + + -analytic 4.1241e+2 1.0988e-1 -1.1151e+4 -1.6207e+2 -1.7413e+2 # -Range: 0-300 -3.0000 F- + 1.0000 Sn++ = SnF3- - -llnl_gamma 4.0 - log_k +9.4600 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- +3 F- + Sn+2 = SnF3- + -llnl_gamma 4 + log_k 9.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- # Enthalpy of formation: -0 kcal/mol - - -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002 + + -analytic 4.1793e+2 1.0898e-1 -1.1402e+4 -1.6273e+2 -1.7803e+2 # -Range: 0-300 -1.0000 Sn++ + 1.0000 H2O = SnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.9851 - -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ +Sn+2 + H2O = SnOH+ + H+ + -llnl_gamma 4 + log_k -3.9851 + -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ # Enthalpy of formation: -65.349 kcal/mol - -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001 + -analytic 7.7253e+1 1.9149e-2 -3.3745e+3 -3.056e+1 -5.2679e+1 # -Range: 0-300 -1.0000 Sn++++ + 1.0000 H2O = SnOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +0.6049 - -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 +Sn+4 + H2O = SnOH+3 + H+ + -llnl_gamma 5 + log_k 0.6049 + -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 # Enthalpy of formation: -62.284 kcal/mol - -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005 + -analytic -1.1548e+1 2.8878e-3 1.9476e+3 2.6622e+0 -1.6274e+5 # -Range: 0-300 -1.0000 Sn++++ + 1.0000 SO4-- = SnSO4++ - -llnl_gamma 4.5 - log_k -3.1094 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 +Sn+4 + SO4-2 = SnSO4+2 + -llnl_gamma 4.5 + log_k -3.1094 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Sr++ = Sr(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.8212 - -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2 + +2 HAcetate + Sr+2 = Sr(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.8212 + -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2 # Enthalpy of formation: -363.74 kcal/mol - -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005 + -analytic 1.2965e+1 4.7082e-3 -5.2538e+3 -5.2337e+0 7.4721e+5 # -Range: 0-300 -1.0000 Sr++ + 1.0000 HAcetate = SrAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.6724 - -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+ +Sr+2 + HAcetate = SrAcetate+ + H+ + -llnl_gamma 4 + log_k -3.6724 + -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+ # Enthalpy of formation: -247.22 kcal/mol - -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005 + -analytic -1.4301e+1 1.2481e-3 -7.569e+2 4.276e+0 1.98e+5 # -Range: 0-300 -1.0000 Sr++ + 1.0000 HCO3- = SrCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.4635 - -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +Sr+2 + HCO3- = SrCO3 + H+ + -llnl_gamma 3 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 # Enthalpy of formation: -288.62 kcal/mol - -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 + -analytic 2.2303e+2 5.2582e-2 -8.4861e+3 -8.7975e+1 -1.3248e+2 # -Range: 0-300 -1.0000 Sr++ + 1.0000 Cl- = SrCl+ - -llnl_gamma 4.0 - log_k -0.2485 - -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +Sr+2 + Cl- = SrCl+ + -llnl_gamma 4 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ # Enthalpy of formation: -169.79 kcal/mol - -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 + -analytic 9.4568e+1 3.9042e-2 -2.1458e+3 -4.0105e+1 -3.3511e+1 # -Range: 0-300 -1.0000 Sr++ + 1.0000 F- = SrF+ - -llnl_gamma 4.0 - log_k +0.1393 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +Sr+2 + F- = SrF+ + -llnl_gamma 4 + log_k 0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ # Enthalpy of formation: -210.67 kcal/mol - -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 + -analytic 9.0295e+1 3.7609e-2 -1.9012e+3 -3.8379e+1 -2.9693e+1 # -Range: 0-300 -1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+ = SrH2PO4+ - -llnl_gamma 4.0 - log_k +0.7300 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +Sr+2 + HPO4-2 + H+ = SrH2PO4+ + -llnl_gamma 4 + log_k 0.73 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 HPO4-- = SrHPO4 - -llnl_gamma 3.0 - log_k +2.0600 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 + +Sr+2 + HPO4-2 = SrHPO4 + -llnl_gamma 3 + log_k 2.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 NO3- = SrNO3+ - -llnl_gamma 4.0 - log_k +0.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ + +Sr+2 + NO3- = SrNO3+ + -llnl_gamma 4 + log_k 0.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 H2O = SrOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -13.29 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ + +Sr+2 + H2O = SrOH+ + H+ + -llnl_gamma 4 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sr++ = SrP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +1.6537 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 + +2 HPO4-2 + Sr+2 = SrP2O7-2 + H2O + -llnl_gamma 4 + log_k 1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 SO4-- = SrSO4 - -llnl_gamma 3.0 - log_k +2.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 + +Sr+2 + SO4-2 = SrSO4 + -llnl_gamma 3 + log_k 2.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Tb+++ = Tb(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+ + +2 HAcetate + Tb+3 = Tb(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9625 + -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+ # Enthalpy of formation: -405.78 kcal/mol - -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005 + -analytic -2.391e+1 1.3433e-3 -8.08e+2 6.3895e+0 4.8619e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Tb+++ = Tb(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3 +3 HAcetate + Tb+3 = Tb(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3489 + -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3 # Enthalpy of formation: -526.47 kcal/mol - -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005 + -analytic -1.0762e+1 4.2361e-3 -1.562e+3 -3.9317e-1 6.5745e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Tb+++ = Tb(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- +2 HCO3- + Tb+3 = Tb(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tb+++ = Tb(HPO4)2- - -llnl_gamma 4.0 - log_k +9.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- + +2 HPO4-2 + Tb+3 = Tb(HPO4)2- + -llnl_gamma 4 + log_k 9.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tb+++ = Tb(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.6437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 + +2 HPO4-2 + Tb+3 = Tb(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.6437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Tb+++ = Tb(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- + +2 SO4-2 + Tb+3 = Tb(SO4)2- + -llnl_gamma 4 + log_k 5 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 HAcetate = TbAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2 + +Tb+3 + HAcetate = TbAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2 # Enthalpy of formation: -286.4 kcal/mol - -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005 + -analytic -1.6817e+1 6.429e-4 -3.4442e+2 5.0994e+0 2.7304e+5 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HCO3- = TbCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ +Tb+3 + HCO3- = TbCO3+ + H+ + -llnl_gamma 4 + log_k -2.4057 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ # Enthalpy of formation: -310.4 kcal/mol - -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002 + -analytic 2.2347e+2 5.4185e-2 -6.4127e+3 -8.9112e+1 -1.0013e+2 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 Cl- = TbCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 +Tb+3 + Cl- = TbCl+2 + -llnl_gamma 4.5 + log_k 0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 # Enthalpy of formation: -203.5 kcal/mol - -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001 + -analytic 7.1095e+1 3.7367e-2 -1.4676e+3 -3.114e+1 -2.2921e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Tb+++ = TbCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ +2 Cl- + Tb+3 = TbCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ # Enthalpy of formation: -242.4 kcal/mol - -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001 + -analytic 2.0699e+2 7.9609e-2 -5.0958e+3 -8.6337e+1 -7.9576e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Tb+++ = TbCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 +3 Cl- + Tb+3 = TbCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 # Enthalpy of formation: -284.3 kcal/mol - -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002 + -analytic 4.0764e+2 1.2809e-1 -1.0704e+4 -1.6583e+2 -1.6715e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Tb+++ = TbCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- +4 Cl- + Tb+3 = TbCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- # Enthalpy of formation: -329.4 kcal/mol - -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002 + -analytic 4.6247e+2 1.2926e-1 -1.2117e+4 -1.8639e+2 -1.8921e+2 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 F- = TbF++ - -llnl_gamma 4.5 - log_k +4.6619 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 +Tb+3 + F- = TbF+2 + -llnl_gamma 4.5 + log_k 4.6619 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 # Enthalpy of formation: -241.6 kcal/mol - -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001 + -analytic 9.2579e+1 4.1327e-2 -2.3647e+3 -3.7293e+1 -3.6927e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Tb+++ = TbF2+ - -llnl_gamma 4.0 - log_k +8.1510 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ +2 F- + Tb+3 = TbF2+ + -llnl_gamma 4 + log_k 8.151 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ # Enthalpy of formation: -324.3 kcal/mol - -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001 + -analytic 2.31e+2 8.4094e-2 -5.2548e+3 -9.3051e+1 -8.2065e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Tb+++ = TbF3 - -llnl_gamma 3.0 - log_k +10.6872 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 +3 F- + Tb+3 = TbF3 + -llnl_gamma 3 + log_k 10.6872 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 # Enthalpy of formation: -410.2 kcal/mol - -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002 + -analytic 4.373e+2 1.3479e-1 -1.0128e+4 -1.7489e+2 -1.5817e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Tb+++ = TbF4- - -llnl_gamma 4.0 - log_k +12.7836 - -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- +4 F- + Tb+3 = TbF4- + -llnl_gamma 4 + log_k 12.7836 + -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- # Enthalpy of formation: -500.9 kcal/mol - -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002 + -analytic 4.8546e+2 1.3511e-1 -1.0189e+4 -1.9347e+2 -1.5913e+2 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+ = TbH2PO4++ - -llnl_gamma 4.5 - log_k +9.3751 - -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 +Tb+3 + HPO4-2 + H+ = TbH2PO4+2 + -llnl_gamma 4.5 + log_k 9.3751 + -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 # Enthalpy of formation: -479.9 kcal/mol - -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000 + -analytic 1.0042e+2 6.2886e-2 6.0975e+2 -4.5178e+1 9.4847e+0 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HCO3- = TbHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 +Tb+3 + HCO3- = TbHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 # Enthalpy of formation: -335.3 kcal/mol - -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001 + -analytic 1.7376e+1 2.8365e-2 1.6982e+3 -1.2044e+1 2.6494e+1 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HPO4-- = TbHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ +Tb+3 + HPO4-2 = TbHPO4+ + -llnl_gamma 4 + log_k 5.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 NO3- = TbNO3++ - -llnl_gamma 4.5 - log_k +0.5080 - -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 + +Tb+3 + NO3- = TbNO3+2 + -llnl_gamma 4.5 + log_k 0.508 + -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 # Enthalpy of formation: -223.8 kcal/mol - -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001 + -analytic 8.7852e+0 2.4868e-2 2.5553e+3 -9.7944e+0 3.9871e+1 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 H2O = TbO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.1904 - -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ +Tb+3 + H2O = TbO+ + 2 H+ + -llnl_gamma 4 + log_k -16.1904 + -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ # Enthalpy of formation: -209 kcal/mol - -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002 + -analytic 1.7975e+2 2.9563e-2 -1.3407e+4 -6.4573e+1 -2.0926e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Tb+++ = TbO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.2134 - -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- +2 H2O + Tb+3 = TbO2- + 4 H+ + -llnl_gamma 4 + log_k -34.2134 + -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- # Enthalpy of formation: -236.9 kcal/mol - -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002 + -analytic 1.6924e+2 1.1804e-2 -1.9821e+4 -5.6781e+1 -3.0933e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Tb+++ = TbO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.0508 - -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H +2 H2O + Tb+3 = TbO2H + 3 H+ + -llnl_gamma 3 + log_k -25.0508 + -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H # Enthalpy of formation: -251 kcal/mol - -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002 + -analytic 3.2761e+2 4.5225e-2 -2.2652e+4 -1.1727e+2 -3.5356e+2 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 H2O = TbOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.8342 - -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 +Tb+3 + H2O = TbOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 # Enthalpy of formation: -216.7 kcal/mol - -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001 + -analytic 5.9574e+1 1.1625e-2 -5.8143e+3 -2.0759e+1 -9.0744e+1 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HPO4-- = TbPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 +Tb+3 + HPO4-2 = TbPO4 + H+ + -llnl_gamma 3 + log_k 0.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 SO4-- = TbSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ + +Tb+3 + SO4-2 = TbSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ # Enthalpy of formation: -379.6 kcal/mol - -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002 + -analytic 2.9633e+2 8.5155e-2 -8.6346e+3 -1.1682e+2 -1.3482e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 TcO++ = TcO(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -3.3221 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 +2 H2O + TcO+2 = TcO(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -3.3221 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 # Enthalpy of formation: -0 kcal/mol - -1.0000 TcO++ + 1.0000 H2O = TcOOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -1.1355 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ + +TcO+2 + H2O = TcOOH+ + H+ + -llnl_gamma 4 + log_k -1.1355 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++ = Th(H2PO4)2++ - -llnl_gamma 4.5 - log_k +23.2070 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 + +2 HPO4-2 + 2 H+ + Th+4 = Th(H2PO4)2+2 + -llnl_gamma 4.5 + log_k 23.207 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)2 - -llnl_gamma 3.0 - log_k +22.6939 - -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 + +2 HPO4-2 + Th+4 = Th(HPO4)2 + -llnl_gamma 3 + log_k 22.6939 + -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 # Enthalpy of formation: -804.691 kcal/mol - -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002 + -analytic 6.5208e+2 2.3099e-1 -1.299e+4 -2.6457e+2 -2.2082e+2 # -Range: 0-200 -3.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)3-- - -llnl_gamma 4.0 - log_k +31.1894 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 +3 HPO4-2 + Th+4 = Th(HPO4)3-2 + -llnl_gamma 4 + log_k 31.1894 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Th++++ = Th(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -7.1068 - -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 + +2 H2O + Th+4 = Th(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -7.1068 + -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 # Enthalpy of formation: -306.412 kcal/mol - -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005 + -analytic -1.1274e+1 3.4195e-3 -3.7553e+2 3.1299e+0 -2.9696e+5 # -Range: 0-300 -3.0000 H2O + 1.0000 Th++++ = Th(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.8623 - -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ +3 H2O + Th+4 = Th(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -11.8623 + -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ # Enthalpy of formation: -368.165 kcal/mol -4.0000 H2O + 1.0000 Th++++ = Th(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -16.0315 - -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +4 H2O + Th+4 = Th(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -16.0315 + -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 # Enthalpy of formation: -432.209 kcal/mol - -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001 + -analytic 2.9534e+1 1.555e-2 -5.668e+3 -1.2598e+1 -9.6262e+1 # -Range: 0-200 -2.0000 SO4-- + 1.0000 Th++++ = Th(SO4)2 - -llnl_gamma 3.0 - log_k +9.6170 - -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +2 SO4-2 + Th+4 = Th(SO4)2 + -llnl_gamma 3 + log_k 9.617 + -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 # Enthalpy of formation: -610.895 kcal/mol - -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002 + -analytic 4.6425e+2 1.6769e-1 -1.1195e+4 -1.8875e+2 -1.9027e+2 # -Range: 0-200 -3.0000 SO4-- + 1.0000 Th++++ = Th(SO4)3-- - -llnl_gamma 4.0 - log_k +10.4014 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 +3 SO4-2 + Th+4 = Th(SO4)3-2 + -llnl_gamma 4 + log_k 10.4014 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 # Enthalpy of formation: -0 kcal/mol - -4.0000 SO4-- + 1.0000 Th++++ = Th(SO4)4---- - -llnl_gamma 4.0 - log_k +8.4003 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 + +4 SO4-2 + Th+4 = Th(SO4)4-4 + -llnl_gamma 4 + log_k 8.4003 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 # Enthalpy of formation: -0 kcal/mol - -2.0000 Th++++ + 2.0000 H2O = Th2(OH)2+6 +2.0000 H+ - -llnl_gamma 6.0 - log_k -6.4618 - -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 + +2 Th+4 + 2 H2O = Th2(OH)2+6 + 2 H+ + -llnl_gamma 6 + log_k -6.4618 + -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 # Enthalpy of formation: -489.005 kcal/mol - -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002 + -analytic 6.8838e+1 -4.1348e-3 -6.4415e+3 -2.12e+1 -1.0053e+2 # -Range: 0-300 -8.0000 H2O + 4.0000 Th++++ = Th4(OH)8+8 +8.0000 H+ - -llnl_gamma 6.0 - log_k -21.7568 - -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 +8 H2O + 4 Th+4 = Th4(OH)8+8 + 8 H+ + -llnl_gamma 6 + log_k -21.7568 + -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 # Enthalpy of formation: -1223.12 kcal/mol - -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002 + -analytic 2.7826e+2 -2.3504e-3 -2.441e+4 -8.7873e+1 -3.8097e+2 # -Range: 0-300 -15.0000 H2O + 6.0000 Th++++ = Th6(OH)15+9 +15.0000 H+ - -llnl_gamma 6.0 - log_k -37.7027 - -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 +15 H2O + 6 Th+4 = Th6(OH)15+9 + 15 H+ + -llnl_gamma 6 + log_k -37.7027 + -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 # Enthalpy of formation: -2018.03 kcal/mol - -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002 + -analytic 5.2516e+2 3.3015e-3 -4.5237e+4 -1.6654e+2 -7.0603e+2 # -Range: 0-300 -1.0000 Th++++ + 1.0000 Cl- = ThCl+++ - -llnl_gamma 5.0 - log_k +0.9536 - -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 +Th+4 + Cl- = ThCl+3 + -llnl_gamma 5 + log_k 0.9536 + -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 # Enthalpy of formation: -223.718 kcal/mol - -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001 + -analytic 9.743e+1 3.9398e-2 -1.8653e+3 -4.1202e+1 -2.9135e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Th++++ = ThCl2++ - -llnl_gamma 4.5 - log_k +0.6758 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 +2 Cl- + Th+4 = ThCl2+2 + -llnl_gamma 4.5 + log_k 0.6758 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Th++++ = ThCl3+ - -llnl_gamma 4.0 - log_k +1.4975 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ + +3 Cl- + Th+4 = ThCl3+ + -llnl_gamma 4 + log_k 1.4975 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Th++++ = ThCl4 - -llnl_gamma 3.0 - log_k +1.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 + +4 Cl- + Th+4 = ThCl4 + -llnl_gamma 3 + log_k 1.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Th++++ + 1.0000 F- = ThF+++ - -llnl_gamma 5.0 - log_k +7.8725 - -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 + +Th+4 + F- = ThF+3 + -llnl_gamma 5 + log_k 7.8725 + -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 # Enthalpy of formation: -265.115 kcal/mol - -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001 + -analytic 1.1679e+2 3.9201e-2 -2.2118e+3 -4.5736e+1 -3.4548e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Th++++ = ThF2++ - -llnl_gamma 4.5 - log_k +14.0884 - -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 +2 F- + Th+4 = ThF2+2 + -llnl_gamma 4.5 + log_k 14.0884 + -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 # Enthalpy of formation: -345.959 kcal/mol - -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001 + -analytic 2.32e+2 7.9567e-2 -4.4418e+3 -9.1617e+1 -6.9379e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Th++++ = ThF3+ - -llnl_gamma 4.0 - log_k +18.7357 - -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ +3 F- + Th+4 = ThF3+ + -llnl_gamma 4 + log_k 18.7357 + -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ # Enthalpy of formation: -427.048 kcal/mol - -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002 + -analytic 3.4511e+2 1.2149e-1 -6.5065e+3 -1.377e+2 -1.0163e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Th++++ = ThF4 - -llnl_gamma 3.0 - log_k +22.1515 - -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 +4 F- + Th+4 = ThF4 + -llnl_gamma 3 + log_k 22.1515 + -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 # Enthalpy of formation: -507.948 kcal/mol - -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002 + -analytic 6.1206e+2 2.1878e-1 -1.1938e+4 -2.4857e+2 -2.0294e+2 # -Range: 0-200 -1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+ = ThH2PO4+++ - -llnl_gamma 5.0 - log_k +11.7061 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 +Th+4 + HPO4-2 + H+ = ThH2PO4+3 + -llnl_gamma 5 + log_k 11.7061 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4-- = ThH3PO4++++ - -llnl_gamma 5.5 - log_k +11.1197 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 + +2 H+ + Th+4 + HPO4-2 = ThH3PO4+4 + -llnl_gamma 5.5 + log_k 11.1197 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Th++++ + 1.0000 HPO4-- = ThHPO4++ - -llnl_gamma 4.5 - log_k +10.6799 - -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 + +Th+4 + HPO4-2 = ThHPO4+2 + -llnl_gamma 4.5 + log_k 10.6799 + -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 # Enthalpy of formation: -492.59 kcal/mol -1.0000 Th++++ + 1.0000 H2O = ThOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -3.8871 - -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 +Th+4 + H2O = ThOH+3 + H+ + -llnl_gamma 5 + log_k -3.8871 + -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 # Enthalpy of formation: -1029.83 kJ/mol - -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004 + -analytic 1.0495e+1 5.1532e-3 -8.6396e+2 -4.842e+0 -9.2609e+4 # -Range: 0-300 -1.0000 Th++++ + 1.0000 SO4-- = ThSO4++ - -llnl_gamma 4.5 - log_k +5.3143 - -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 +Th+4 + SO4-2 = ThSO4+2 + -llnl_gamma 4.5 + log_k 5.3143 + -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 # Enthalpy of formation: -397.292 kcal/mol - -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001 + -analytic 1.9443e+2 7.5245e-2 -4.501e+3 -7.9379e+1 -7.0291e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Tl+ = Tl(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.0129 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2- +2 HAcetate + Tl+ = Tl(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -10.0129 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2- # Enthalpy of formation: -230.62 kcal/mol - -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001 + -analytic -1.8123e+2 -4.0616e-2 5.0741e+3 6.7216e+1 7.9229e+1 # -Range: 0-300 -1.0000 Tl+ + 1.0000 HAcetate = TlAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8672 - -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate +Tl+ + HAcetate = TlAcetate + H+ + -llnl_gamma 3 + log_k -4.8672 + -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate # Enthalpy of formation: -113.35 kcal/mol - -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005 + -analytic 9.2977e+0 -3.4368e-3 -2.1748e+3 -3.1454e+0 1.7273e+5 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Tm+++ = Tm(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+ +2 HAcetate + Tm+3 = Tm(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9844 + -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+ # Enthalpy of formation: -408.49 kcal/mol - -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005 + -analytic -2.8983e+1 2.0256e-3 -1.1525e+3 8.2163e+0 6.182e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Tm+++ = Tm(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3 +3 HAcetate + Tm+3 = Tm(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3783 + -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3 # Enthalpy of formation: -529.9 kcal/mol - -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005 + -analytic -2.89e+1 4.9633e-3 -1.6574e+3 6.0186e+0 8.6624e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Tm+++ = Tm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- +2 HCO3- + Tm+3 = Tm(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tm+++ = Tm(HPO4)2- - -llnl_gamma 4.0 - log_k +10.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- + +2 HPO4-2 + Tm+3 = Tm(HPO4)2- + -llnl_gamma 4 + log_k 10.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tm+++ = Tm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 + +2 HPO4-2 + Tm+3 = Tm(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Tm+++ = Tm(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- + +2 SO4-2 + Tm+3 = Tm(SO4)2- + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 HAcetate = TmAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2 + +Tm+3 + HAcetate = TmAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2 # Enthalpy of formation: -288.5 kcal/mol - -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005 + -analytic -1.6068e+1 1.2043e-3 -6.2777e+2 4.8318e+0 3.3363e+5 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HCO3- = TmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.1125 - -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ +Tm+3 + HCO3- = TmCO3+ + H+ + -llnl_gamma 4 + log_k -2.1125 + -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ # Enthalpy of formation: -312.7 kcal/mol - -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002 + -analytic 2.3889e+2 5.4733e-2 -6.9382e+3 -9.4581e+1 -1.0833e+2 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 Cl- = TmCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 +Tm+3 + Cl- = TmCl+2 + -llnl_gamma 4.5 + log_k 0.2353 + -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 # Enthalpy of formation: -205.3 kcal/mol - -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001 + -analytic 7.4795e+1 3.7655e-2 -1.5701e+3 -3.2531e+1 -2.4523e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Tm+++ = TmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ +2 Cl- + Tm+3 = TmCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ # Enthalpy of formation: -244.6 kcal/mol - -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001 + -analytic 2.0352e+2 7.9173e-2 -4.8574e+3 -8.5202e+1 -7.5855e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Tm+++ = TmCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 +3 Cl- + Tm+3 = TmCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 # Enthalpy of formation: -287 kcal/mol - -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002 + -analytic 3.9793e+2 1.2777e-1 -1.007e+4 -1.6272e+2 -1.5725e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Tm+++ = TmCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- +4 Cl- + Tm+3 = TmCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- # Enthalpy of formation: -333.1 kcal/mol - -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002 + -analytic 4.3574e+2 1.2655e-1 -1.0713e+4 -1.7716e+2 -1.673e+2 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 F- = TmF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 +Tm+3 + F- = TmF+2 + -llnl_gamma 4.5 + log_k 4.8085 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 # Enthalpy of formation: -243 kcal/mol - -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001 + -analytic 9.7686e+1 4.189e-2 -2.5909e+3 -3.9059e+1 -4.0457e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Tm+++ = TmF2+ - -llnl_gamma 4.0 - log_k +8.3709 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ +2 F- + Tm+3 = TmF2+ + -llnl_gamma 4 + log_k 8.3709 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ # Enthalpy of formation: -325.8 kcal/mol - -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001 + -analytic 2.2986e+2 8.4119e-2 -5.2144e+3 -9.2558e+1 -8.1433e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Tm+++ = TmF3 - -llnl_gamma 3.0 - log_k +10.9804 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 +3 F- + Tm+3 = TmF3 + -llnl_gamma 3 + log_k 10.9804 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 # Enthalpy of formation: -412 kcal/mol - -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002 + -analytic 4.2855e+2 1.3445e-1 -9.7045e+3 -1.7177e+2 -1.5156e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Tm+++ = TmF4- - -llnl_gamma 4.0 - log_k +13.1501 - -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- +4 F- + Tm+3 = TmF4- + -llnl_gamma 4 + log_k 13.1501 + -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- # Enthalpy of formation: -503.6 kcal/mol - -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002 + -analytic 4.6559e+2 1.3386e-1 -9.179e+3 -1.865e+2 -1.4337e+2 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+ = TmH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 +Tm+3 + HPO4-2 + H+ = TmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 # Enthalpy of formation: -482.2 kcal/mol - -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000 + -analytic 1.036e+2 6.3085e-2 6.0731e+2 -4.6456e+1 9.4456e+0 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HCO3- = TmHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 +Tm+3 + HCO3- = TmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 # Enthalpy of formation: -332.2 kcal/mol - -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000 + -analytic 3.3102e+1 3.101e-2 2.988e+2 -1.6791e+1 4.6524e+0 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HPO4-- = TmHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ +Tm+3 + HPO4-2 = TmHPO4+ + -llnl_gamma 4 + log_k 5.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 NO3- = TmNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 + +Tm+3 + NO3- = TmNO3+2 + -llnl_gamma 4.5 + log_k 0.2148 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 # Enthalpy of formation: -226 kcal/mol - -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001 + -analytic 1.1085e+1 2.4898e-2 2.5664e+3 -1.0861e+1 4.0043e+1 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 H2O = TmO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.8972 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ +Tm+3 + H2O = TmO+ + 2 H+ + -llnl_gamma 4 + log_k -15.8972 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ # Enthalpy of formation: -211.6 kcal/mol - -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002 + -analytic 1.7572e+2 2.8756e-2 -1.3096e+4 -6.315e+1 -2.0441e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Tm+++ = TmO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6741 - -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- +2 H2O + Tm+3 = TmO2- + 4 H+ + -llnl_gamma 4 + log_k -32.6741 + -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- # Enthalpy of formation: -241.4 kcal/mol - -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005 + -analytic 3.3118e+1 -5.2802e-3 -1.1318e+4 -8.4764e+0 -4.6998e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Tm+++ = TmO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.1712 - -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H +2 H2O + Tm+3 = TmO2H + 3 H+ + -llnl_gamma 3 + log_k -24.1712 + -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H # Enthalpy of formation: -254.5 kcal/mol - -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002 + -analytic 3.1648e+2 4.4527e-2 -2.1821e+4 -1.1345e+2 -3.4059e+2 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 H2O = TmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6876 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 +Tm+3 + H2O = TmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.6876 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 # Enthalpy of formation: -219 kcal/mol - -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001 + -analytic 5.7572e+1 1.1162e-2 -5.6381e+3 -2.0074e+1 -8.7994e+1 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HPO4-- = TmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.4782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 +Tm+3 + HPO4-2 = TmPO4 + H+ + -llnl_gamma 3 + log_k 0.4782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 SO4-- = TmSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ + +Tm+3 + SO4-2 = TmSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ # Enthalpy of formation: -381.12 kcal/mol - -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002 + -analytic 3.0441e+2 8.607e-2 -8.9592e+3 -1.1979e+2 -1.3989e+2 # -Range: 0-300 -4.0000 HCO3- + 1.0000 U++++ = U(CO3)4---- +4.0000 H+ - -llnl_gamma 4.0 - log_k -6.2534 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 +4 HCO3- + U+4 = U(CO3)4-4 + 4 H+ + -llnl_gamma 4 + log_k -6.2534 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 # Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 U++++ = U(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.7169 - -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 + +5 HCO3- + U+4 = U(CO3)5-6 + 5 H+ + -llnl_gamma 4 + log_k -17.7169 + -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 # Enthalpy of formation: -3987.35 kJ/mol - -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002 + -analytic 6.302e+2 1.9391e-1 -1.9238e+4 -2.5912e+2 -3.0038e+2 # -Range: 0-300 -2.0000 NO3- + 1.0000 U++++ = U(NO3)2++ - -llnl_gamma 4.5 - log_k +2.2610 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 +2 NO3- + U+4 = U(NO3)2+2 + -llnl_gamma 4.5 + log_k 2.261 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 U++++ = U(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -4.57 - -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 + +4 H2O + U+4 = U(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -4.57 + -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 # Enthalpy of formation: -1655.8 kJ/mol - -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002 + -analytic 2.6685e+2 9.8204e-2 -9.4428e+3 -1.0871e+2 -1.6045e+2 # -Range: 0-200 -2.0000 Thiocyanate- + 1.0000 U++++ = U(Thiocyanate)2++ - -llnl_gamma 4.5 - log_k +4.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 +2 Thiocyanate- + U+4 = U(Thiocyanate)2+2 + -llnl_gamma 4.5 + log_k 4.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 # Enthalpy of formation: -456.4 kJ/mol - -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001 + -analytic 6.2193e+0 2.7673e-2 2.4326e+3 -7.4158e+0 3.7957e+1 # -Range: 0-300 -2.0000 SO4-- + 1.0000 U++++ = U(SO4)2 - -llnl_gamma 3.0 - log_k +10.3507 - -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +2 SO4-2 + U+4 = U(SO4)2 + -llnl_gamma 3 + log_k 10.3507 + -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 # Enthalpy of formation: -2377.18 kJ/mol - -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002 + -analytic 4.9476e+2 1.7832e-1 -1.1901e+4 -2.0111e+2 -2.0227e+2 # -Range: 0-200 -1.0000 U++++ + 1.0000 Br- = UBr+++ - -llnl_gamma 5.0 - log_k +1.4240 - -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 +U+4 + Br- = UBr+3 + -llnl_gamma 5 + log_k 1.424 + -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 Cl- = UCl+++ - -llnl_gamma 5.0 - log_k +1.7073 - -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 + +U+4 + Cl- = UCl+3 + -llnl_gamma 5 + log_k 1.7073 + -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 # Enthalpy of formation: -777.279 kJ/mol - -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001 + -analytic 9.4418e+1 4.1718e-2 -7.0675e+2 -4.1532e+1 -1.1056e+1 # -Range: 0-300 -1.0000 U++++ + 1.0000 F- = UF+++ - -llnl_gamma 5.0 - log_k +9.2403 - -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 +U+4 + F- = UF+3 + -llnl_gamma 5 + log_k 9.2403 + -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 # Enthalpy of formation: -932.15 kJ/mol - -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001 + -analytic 1.1828e+2 3.8097e-2 -2.2531e+3 -4.5594e+1 -3.5193e+1 # -Range: 0-300 -2.0000 F- + 1.0000 U++++ = UF2++ - -llnl_gamma 4.5 - log_k +16.1505 - -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 +2 F- + U+4 = UF2+2 + -llnl_gamma 4.5 + log_k 16.1505 + -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 # Enthalpy of formation: -1265.4 kJ/mol - -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001 + -analytic 2.3537e+2 7.7064e-2 -4.8455e+3 -9.1296e+1 -7.5679e+1 # -Range: 0-300 -3.0000 F- + 1.0000 U++++ = UF3+ - -llnl_gamma 4.0 - log_k +21.4806 - -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ +3 F- + U+4 = UF3+ + -llnl_gamma 4 + log_k 21.4806 + -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ # Enthalpy of formation: -1596.75 kJ/mol - -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002 + -analytic 3.5097e+2 1.1714e-1 -7.4569e+3 -1.3714e+2 -1.1646e+2 # -Range: 0-300 -4.0000 F- + 1.0000 U++++ = UF4 - -llnl_gamma 3.0 - log_k +25.4408 - -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 +4 F- + U+4 = UF4 + -llnl_gamma 3 + log_k 25.4408 + -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 # Enthalpy of formation: -1936.81 kJ/mol - -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002 + -analytic 7.8549e+2 2.7922e-1 -1.6213e+4 -3.1881e+2 -2.7559e+2 # -Range: 0-200 -5.0000 F- + 1.0000 U++++ = UF5- - -llnl_gamma 4.0 - log_k +26.8110 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- +5 F- + U+4 = UF5- + -llnl_gamma 4 + log_k 26.811 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- # Enthalpy of formation: -0 kcal/mol - -6.0000 F- + 1.0000 U++++ = UF6-- - -llnl_gamma 4.0 - log_k +28.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 + +6 F- + U+4 = UF6-2 + -llnl_gamma 4 + log_k 28.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 I- = UI+++ - -llnl_gamma 5.0 - log_k +1.2151 - -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 + +U+4 + I- = UI+3 + -llnl_gamma 5 + log_k 1.2151 + -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 NO3- = UNO3+++ - -llnl_gamma 5.0 - log_k +1.4506 - -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 + +U+4 + NO3- = UNO3+3 + -llnl_gamma 5 + log_k 1.4506 + -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.7467 - -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 + +2 HCO3- + UO2+2 = UO2(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -3.7467 + -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 # Enthalpy of formation: -2350.96 kJ/mol - -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002 + -analytic 2.6569e+2 8.1552e-2 -9.0918e+3 -1.0638e+2 -1.4195e+2 # -Range: 0-300 -3.0000 HCO3- + 1.0000 UO2+ = UO2(CO3)3-5 +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.6241 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 +3 HCO3- + UO2+ = UO2(CO3)3-5 + 3 H+ + -llnl_gamma 4 + log_k -23.6241 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 # Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)3---- +3.0000 H+ - -llnl_gamma 4.0 - log_k -9.4302 - -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 + +3 HCO3- + UO2+2 = UO2(CO3)3-4 + 3 H+ + -llnl_gamma 4 + log_k -9.4302 + -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 # Enthalpy of formation: -3083.89 kJ/mol - -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002 + -analytic 3.7918e+2 1.1789e-1 -1.0233e+4 -1.5738e+2 -1.5978e+2 # -Range: 0-300 -3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++ = UO2(H2PO4)(H3PO4)+ - -llnl_gamma 4.0 - log_k +22.7537 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ +3 H+ + 2 HPO4-2 + UO2+2 = UO2(H2PO4)(H3PO4)+ + -llnl_gamma 4 + log_k 22.7537 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++ = UO2(H2PO4)2 - -llnl_gamma 3.0 - log_k +21.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 + +2 HPO4-2 + 2 H+ + UO2+2 = UO2(H2PO4)2 + -llnl_gamma 3 + log_k 21.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 IO3- + 1.0000 UO2++ = UO2(IO3)2 - -llnl_gamma 3.0 - log_k +2.9969 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 + +2 IO3- + UO2+2 = UO2(IO3)2 + -llnl_gamma 3 + log_k 2.9969 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 N3- + 1.0000 UO2++ = UO2(N3)2 - -llnl_gamma 3.0 - log_k +4.3301 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 + +2 N3- + UO2+2 = UO2(N3)2 + -llnl_gamma 3 + log_k 4.3301 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 N3- + 1.0000 UO2++ = UO2(N3)3- - -llnl_gamma 4.0 - log_k +5.7401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- + +3 N3- + UO2+2 = UO2(N3)3- + -llnl_gamma 4 + log_k 5.7401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 N3- + 1.0000 UO2++ = UO2(N3)4-- - -llnl_gamma 4.0 - log_k +4.9200 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 + +4 N3- + UO2+2 = UO2(N3)4-2 + -llnl_gamma 4 + log_k 4.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 UO2++ = UO2(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -10.3146 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 + +2 H2O + UO2+2 = UO2(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -10.3146 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 UO2++ = UO2(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -19.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- + +3 H2O + UO2+2 = UO2(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -19.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 UO2++ = UO2(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.0291 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 + +4 H2O + UO2+2 = UO2(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -33.0291 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.2401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 + +2 Thiocyanate- + UO2+2 = UO2(Thiocyanate)2 + -llnl_gamma 3 + log_k 1.2401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 # Enthalpy of formation: -857.3 kJ/mol - -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001 + -analytic 9.4216e+1 3.284e-2 -2.4849e+3 -3.8162e+1 -4.2231e+1 # -Range: 0-200 -3.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)3- - -llnl_gamma 4.0 - log_k +2.1001 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- +3 Thiocyanate- + UO2+2 = UO2(Thiocyanate)3- + -llnl_gamma 4 + log_k 2.1001 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- # Enthalpy of formation: -783.8 kJ/mol - -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000 + -analytic 1.6622e+1 2.2714e-2 4.9707e+2 -9.2785e+0 7.7512e+0 # -Range: 0-300 -2.0000 SO3-- + 1.0000 UO2++ = UO2(SO3)2-- - -llnl_gamma 4.0 - log_k +7.9101 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 +2 SO3-2 + UO2+2 = UO2(SO3)2-2 + -llnl_gamma 4 + log_k 7.9101 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 UO2++ = UO2(SO4)2-- - -llnl_gamma 4.0 - log_k +3.9806 - -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 + +2 SO4-2 + UO2+2 = UO2(SO4)2-2 + -llnl_gamma 4 + log_k 3.9806 + -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 # Enthalpy of formation: -2802.58 kJ/mol - -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002 + -analytic 3.9907e+2 1.3536e-1 -1.0813e+4 -1.613e+2 -1.6884e+2 # -Range: 0-300 -1.0000 UO2++ + 1.0000 Br- = UO2Br+ - -llnl_gamma 4.0 - log_k +0.1840 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ +UO2+2 + Br- = UO2Br+ + -llnl_gamma 4 + log_k 0.184 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 BrO3- = UO2BrO3+ - -llnl_gamma 4.0 - log_k +0.5510 - -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ + +UO2+2 + BrO3- = UO2BrO3+ + -llnl_gamma 4 + log_k 0.551 + -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ # Enthalpy of formation: -1085.6 kJ/mol - -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001 + -analytic 8.2618e+1 2.6921e-2 -2.0144e+3 -3.3673e+1 -3.1457e+1 # -Range: 0-300 -1.0000 UO2++ + 1.0000 HCO3- = UO2CO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.6634 - -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 +UO2+2 + HCO3- = UO2CO3 + H+ + -llnl_gamma 3 + log_k -0.6634 + -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 # Enthalpy of formation: -1689.23 kJ/mol - -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001 + -analytic 7.3898e+1 2.8127e-2 -2.4347e+3 -3.0217e+1 -4.1371e+1 # -Range: 0-200 -1.0000 UO2++ + 1.0000 Cl- = UO2Cl+ - -llnl_gamma 4.0 - log_k +0.1572 - -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ +UO2+2 + Cl- = UO2Cl+ + -llnl_gamma 4 + log_k 0.1572 + -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ # Enthalpy of formation: -1178.08 kJ/mol - -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001 + -analytic 9.8139e+1 3.8869e-2 -2.3178e+3 -4.1133e+1 -3.6196e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 UO2++ = UO2Cl2 - -llnl_gamma 3.0 - log_k -1.1253 - -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +2 Cl- + UO2+2 = UO2Cl2 + -llnl_gamma 3 + log_k -1.1253 + -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 # Enthalpy of formation: -1338.16 kJ/mol - -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001 + -analytic 3.4087e+1 1.384e-2 -1.3664e+3 -1.4043e+1 -2.3216e+1 # -Range: 0-200 -1.0000 UO2++ + 1.0000 ClO3- = UO2ClO3+ - -llnl_gamma 4.0 - log_k +0.4919 - -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ +UO2+2 + ClO3- = UO2ClO3+ + -llnl_gamma 4 + log_k 0.4919 + -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ # Enthalpy of formation: -1126.9 kJ/mol - -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001 + -analytic 9.6263e+1 2.8926e-2 -2.3068e+3 -3.9057e+1 -3.6025e+1 # -Range: 0-300 -1.0000 UO2++ + 1.0000 F- = UO2F+ - -llnl_gamma 4.0 - log_k +5.0502 - -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ +UO2+2 + F- = UO2F+ + -llnl_gamma 4 + log_k 5.0502 + -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ # Enthalpy of formation: -1352.65 kJ/mol - -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001 + -analytic 1.1476e+2 4.0682e-2 -2.4467e+3 -4.5914e+1 -3.8212e+1 # -Range: 0-300 -2.0000 F- + 1.0000 UO2++ = UO2F2 - -llnl_gamma 3.0 - log_k +8.5403 - -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 +2 F- + UO2+2 = UO2F2 + -llnl_gamma 3 + log_k 8.5403 + -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 # Enthalpy of formation: -1687.6 kJ/mol - -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001 + -analytic 2.7673e+2 9.919e-2 -5.8371e+3 -1.1242e+2 -9.9219e+1 # -Range: 0-200 -3.0000 F- + 1.0000 UO2++ = UO2F3- - -llnl_gamma 4.0 - log_k +10.7806 - -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- +3 F- + UO2+2 = UO2F3- + -llnl_gamma 4 + log_k 10.7806 + -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- # Enthalpy of formation: -2022.7 kJ/mol - -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002 + -analytic 3.3383e+2 9.216e-2 -8.7975e+3 -1.2972e+2 -1.3738e+2 # -Range: 0-300 -4.0000 F- + 1.0000 UO2++ = UO2F4-- - -llnl_gamma 4.0 - log_k +11.5407 - -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 +4 F- + UO2+2 = UO2F4-2 + -llnl_gamma 4 + log_k 11.5407 + -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 # Enthalpy of formation: -2360.11 kJ/mol - -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002 + -analytic 4.4324e+2 1.3808e-1 -1.0705e+4 -1.7657e+2 -1.6718e+2 # -Range: 0-300 -1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+ = UO2H2PO4+ - -llnl_gamma 4.0 - log_k +11.6719 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ +UO2+2 + HPO4-2 + H+ = UO2H2PO4+ + -llnl_gamma 4 + log_k 11.6719 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4-- = UO2H3PO4++ - -llnl_gamma 4.5 - log_k +11.3119 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 + +2 H+ + UO2+2 + HPO4-2 = UO2H3PO4+2 + -llnl_gamma 4.5 + log_k 11.3119 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 HPO4-- = UO2HPO4 - -llnl_gamma 3.0 - log_k +8.4398 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 + +UO2+2 + HPO4-2 = UO2HPO4 + -llnl_gamma 3 + log_k 8.4398 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 IO3- = UO2IO3+ - -llnl_gamma 4.0 - log_k +1.7036 - -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ + +UO2+2 + IO3- = UO2IO3+ + -llnl_gamma 4 + log_k 1.7036 + -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ # Enthalpy of formation: -1228.9 kJ/mol - -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001 + -analytic 1.0428e+2 2.962e-2 -3.2441e+3 -4.0618e+1 -5.0651e+1 # -Range: 0-300 -1.0000 UO2++ + 1.0000 N3- = UO2N3+ - -llnl_gamma 4.0 - log_k +2.5799 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ +UO2+2 + N3- = UO2N3+ + -llnl_gamma 4 + log_k 2.5799 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 NO3- = UO2NO3+ - -llnl_gamma 4.0 - log_k +0.2805 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ + +UO2+2 + NO3- = UO2NO3+ + -llnl_gamma 4 + log_k 0.2805 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 H2O = UO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.2073 - -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4 + log_k -5.2073 + -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ # Enthalpy of formation: -1261.66 kJ/mol - -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001 + -analytic 3.4387e+1 6.0811e-3 -3.3068e+3 -1.2252e+1 -5.1609e+1 # -Range: 0-300 -1.0000 UO2++ + 1.0000 HPO4-- = UO2PO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k +2.0798 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- +UO2+2 + HPO4-2 = UO2PO4- + H+ + -llnl_gamma 4 + log_k 2.0798 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- # Enthalpy of formation: -0 kcal/mol - + #2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 #S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 -S2O3-- + UO2++ = UO2S2O3 - -llnl_gamma 3.0 +S2O3-2 + UO2+2 = UO2S2O3 + -llnl_gamma 3 # log_k -38.0666 log_k 2.224 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 Thiocyanate- = UO2Thiocyanate+ - -llnl_gamma 4.0 - log_k +1.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ + +UO2+2 + Thiocyanate- = UO2Thiocyanate+ + -llnl_gamma 4 + log_k 1.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ # Enthalpy of formation: -939.38 kJ/mol - -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000 + -analytic 4.7033e+0 1.2562e-2 4.9095e+2 -3.5097e+0 7.6593e+0 # -Range: 0-300 -1.0000 UO2++ + 1.0000 SO3-- = UO2SO3 - -llnl_gamma 3.0 - log_k +6.7532 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 +UO2+2 + SO3-2 = UO2SO3 + -llnl_gamma 3 + log_k 6.7532 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 SO4-- = UO2SO4 - -llnl_gamma 3.0 - log_k +3.0703 - -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 + +UO2+2 + SO4-2 = UO2SO4 + -llnl_gamma 3 + log_k 3.0703 + -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 # Enthalpy of formation: -1908.84 kJ/mol - -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001 + -analytic 1.9514e+2 7.0951e-2 -4.9949e+3 -7.9394e+1 -8.4888e+1 # -Range: 0-200 -1.0000 U++++ + 1.0000 H2O = UOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.5472 - -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 +U+4 + H2O = UOH+3 + H+ + -llnl_gamma 5 + log_k -0.5472 + -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 # Enthalpy of formation: -830.12 kJ/mol - -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001 + -analytic 4.0793e+1 1.3563e-3 -3.8441e+3 -1.1659e+1 -5.9996e+1 # -Range: 0-300 -1.0000 U++++ + 1.0000 Thiocyanate- = UThiocyanate+++ - -llnl_gamma 5.0 - log_k +2.9700 - -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 +U+4 + Thiocyanate- = UThiocyanate+3 + -llnl_gamma 5 + log_k 2.97 + -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 # Enthalpy of formation: -541.8 kJ/mol - -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001 + -analytic 4.0286e-1 1.5909e-2 2.3026e+3 -3.9973e+0 3.5929e+1 # -Range: 0-300 -1.0000 U++++ + 1.0000 SO4-- = USO4++ - -llnl_gamma 4.5 - log_k +6.5003 - -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 +U+4 + SO4-2 = USO4+2 + -llnl_gamma 4.5 + log_k 6.5003 + -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 # Enthalpy of formation: -1492.54 kJ/mol - -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001 + -analytic 1.9418e+2 7.5458e-2 -4.0646e+3 -7.9416e+1 -6.3482e+1 # -Range: 0-300 -2.0000 H2O + 1.0000 V+++ = V(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.9193 - -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ +2 H2O + V+3 = V(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.9193 + -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ # Enthalpy of formation: -0 kcal/mol - -2.0000 V+++ + 2.0000 H2O = V2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -3.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 + +2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -3.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = VO(OH)3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 + +2 H2O + VO2+ = VO(OH)3 + H+ + -llnl_gamma 3 + log_k -3.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 VO2+ = VO2(HPO4)2--- - -llnl_gamma 4.0 - log_k +8.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 + +2 HPO4-2 + VO2+ = VO2(HPO4)2-3 + -llnl_gamma 4 + log_k 8.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = VO2(OH)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- + +2 H2O + VO2+ = VO2(OH)2- + 2 H+ + -llnl_gamma 4 + log_k -7.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 F- = VO2F - -llnl_gamma 3.0 - log_k +3.3500 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F + +VO2+ + F- = VO2F + -llnl_gamma 3 + log_k 3.35 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 VO2+ = VO2F2- - -llnl_gamma 4.0 - log_k +5.8100 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- + +2 F- + VO2+ = VO2F2- + -llnl_gamma 4 + log_k 5.81 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- # Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+ = VO2H2PO4 - -llnl_gamma 3.0 - log_k +1.6800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 + +VO2+ + HPO4-2 + H+ = VO2H2PO4 + -llnl_gamma 3 + log_k 1.68 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 HPO4-- = VO2HPO4- - -llnl_gamma 4.0 - log_k +5.8300 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- + +VO2+ + HPO4-2 = VO2HPO4- + -llnl_gamma 4 + log_k 5.83 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 SO4-- = VO2SO4- - -llnl_gamma 4.0 - log_k +1.5800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- + +VO2+ + SO4-2 = VO2SO4- + -llnl_gamma 4 + log_k 1.58 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 VO4--- + 1.0000 H+ = VO3OH-- - -llnl_gamma 4.0 - log_k +14.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 + +VO4-3 + H+ = VO3OH-2 + -llnl_gamma 4 + log_k 14.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 F- = VOF+ - -llnl_gamma 4.0 - log_k +4.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ + +VO+2 + F- = VOF+ + -llnl_gamma 4 + log_k 4 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 VO++ = VOF2 - -llnl_gamma 3.0 - log_k +6.7800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 + +2 F- + VO+2 = VOF2 + -llnl_gamma 3 + log_k 6.78 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 # Enthalpy of formation: -0 kcal/mol - -1.0000 V+++ + 1.0000 H2O = VOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 + +V+3 + H2O = VOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 H2O = VOOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ + +VO+2 + H2O = VOOH+ + H+ + -llnl_gamma 4 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ # Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 SO4-- = VOSO4 - -llnl_gamma 3.0 - log_k +2.4800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 + +VO+2 + SO4-2 = VOSO4 + -llnl_gamma 3 + log_k 2.48 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 V+++ + 1.0000 SO4-- = VSO4+ - -llnl_gamma 4.0 - log_k +3.3300 - -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ + +V+3 + SO4-2 = VSO4+ + -llnl_gamma 4 + log_k 3.33 + -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Y+++ = Y(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+ + +2 HAcetate + Y+3 = Y(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9844 + -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+ # Enthalpy of formation: -411.42 kcal/mol - -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005 + -analytic -3.3011e+1 6.1979e-4 -7.7468e+2 9.638e+0 5.8814e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Y+++ = Y(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3 +3 HAcetate + Y+3 = Y(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3783 + -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3 # Enthalpy of formation: -533.17 kcal/mol - -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005 + -analytic -3.0086e+1 4.0213e-3 -1.1444e+3 6.1794e+0 8.0827e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Y+++ = Y(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- +2 HCO3- + Y+3 = Y(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Y+++ = Y(HPO4)2- - -llnl_gamma 4.0 - log_k +9.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- + +2 HPO4-2 + Y+3 = Y(HPO4)2- + -llnl_gamma 4 + log_k 9.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Y+++ = Y(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.3902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ + +2 H2O + Y+3 = Y(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -16.3902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Y+++ = Y(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 + +3 H2O + Y+3 = Y(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -25.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Y+++ = Y(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -36.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- + +4 H2O + Y+3 = Y(OH)4- + 4 H+ + -llnl_gamma 4 + log_k -36.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Y+++ = Y(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 + +2 HPO4-2 + Y+3 = Y(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Y+++ = Y(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- + +2 SO4-2 + Y+3 = Y(SO4)2- + -llnl_gamma 4 + log_k 4.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 Y+++ + 2.0000 H2O = Y2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -14.1902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 + +2 Y+3 + 2 H2O = Y2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -14.1902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HAcetate = YAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2 + +Y+3 + HAcetate = YAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2 # Enthalpy of formation: -291.13 kcal/mol - -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005 + -analytic -1.208e+1 1.2015e-3 -8.4186e+2 3.4522e+0 3.4647e+5 # -Range: 0-300 -1.0000 Y+++ + 1.0000 HCO3- = YCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.2788 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ +Y+3 + HCO3- = YCO3+ + H+ + -llnl_gamma 4 + log_k -2.2788 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 Cl- = YCl++ - -llnl_gamma 4.5 - log_k +0.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 + +Y+3 + Cl- = YCl+2 + -llnl_gamma 4.5 + log_k 0.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 F- = YF++ - -llnl_gamma 4.5 - log_k +4.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 + +Y+3 + F- = YF+2 + -llnl_gamma 4.5 + log_k 4.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Y+++ = YF2+ - -llnl_gamma 4.0 - log_k +7.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ + +2 F- + Y+3 = YF2+ + -llnl_gamma 4 + log_k 7.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Y+++ = YF3 - -llnl_gamma 3.0 - log_k +11.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 + +3 F- + Y+3 = YF3 + -llnl_gamma 3 + log_k 11.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+ = YH2PO4++ - -llnl_gamma 4.5 - log_k +9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 + +Y+3 + HPO4-2 + H+ = YH2PO4+2 + -llnl_gamma 4.5 + log_k 9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HCO3- = YHCO3++ - -llnl_gamma 4.5 - log_k +2.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 + +Y+3 + HCO3- = YHCO3+2 + -llnl_gamma 4.5 + log_k 2.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- = YHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ + +Y+3 + HPO4-2 = YHPO4+ + -llnl_gamma 4 + log_k 5.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 NO3- = YNO3++ - -llnl_gamma 4.5 - log_k +0.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 + +Y+3 + NO3- = YNO3+2 + -llnl_gamma 4.5 + log_k 0.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 H2O = YOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 + +Y+3 + H2O = YOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- = YPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 + +Y+3 + HPO4-2 = YPO4 + H+ + -llnl_gamma 3 + log_k 0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 SO4-- = YSO4+ - -llnl_gamma 4.0 - log_k +3.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ + +Y+3 + SO4-2 = YSO4+ + -llnl_gamma 4 + log_k 3.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Yb+++ = Yb(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.131 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+ + +2 HAcetate + Yb+3 = Yb(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.131 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+ # Enthalpy of formation: -399.75 kcal/mol - -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005 + -analytic -3.4286e+1 9.4069e-4 -6.512e+2 1.0071e+1 5.4773e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Yb+++ = Yb(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.5688 - -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3 +3 HAcetate + Yb+3 = Yb(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.5688 + -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3 # Enthalpy of formation: -520.89 kcal/mol - -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005 + -analytic -6.2211e+1 -6.1589e-4 5.9577e+2 1.7954e+1 6.6116e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Yb+++ = Yb(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- +2 HCO3- + Yb+3 = Yb(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Yb+++ = Yb(HPO4)2- - -llnl_gamma 4.0 - log_k +10.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- + +2 HPO4-2 + Yb+3 = Yb(HPO4)2- + -llnl_gamma 4 + log_k 10.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with YbO2- #4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -32.6803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Yb+++ = Yb(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 + +2 HPO4-2 + Yb+3 = Yb(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Yb+++ = Yb(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- + +2 SO4-2 + Yb+3 = Yb(SO4)2- + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 HAcetate = YbAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.199 - -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2 + +Yb+3 + HAcetate = YbAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.199 + -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2 # Enthalpy of formation: -280.04 kcal/mol - -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005 + -analytic -8.5003e+0 2.2459e-3 -9.6434e+2 2.063e+0 3.355e+5 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HCO3- = YbCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.0392 - -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ +Yb+3 + HCO3- = YbCO3+ + H+ + -llnl_gamma 4 + log_k -2.0392 + -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ # Enthalpy of formation: -305.4 kcal/mol - -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002 + -analytic 2.3533e+2 5.4436e-2 -6.7871e+3 -9.328e+1 -1.0598e+2 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 Cl- = YbCl++ - -llnl_gamma 4.5 - log_k +0.1620 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 +Yb+3 + Cl- = YbCl+2 + -llnl_gamma 4.5 + log_k 0.162 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 # Enthalpy of formation: -196.9 kcal/mol - -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001 + -analytic 8.0452e+1 3.8343e-2 -1.8176e+3 -3.4594e+1 -2.8386e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Yb+++ = YbCl2+ - -llnl_gamma 4.0 - log_k -0.2624 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ +2 Cl- + Yb+3 = YbCl2+ + -llnl_gamma 4 + log_k -0.2624 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ # Enthalpy of formation: -236 kcal/mol - -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001 + -analytic 2.1708e+2 8.055e-2 -5.4744e+3 -9.0101e+1 -8.5487e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Yb+++ = YbCl3 - -llnl_gamma 3.0 - log_k -0.7601 - -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 +3 Cl- + Yb+3 = YbCl3 + -llnl_gamma 3 + log_k -0.7601 + -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 # Enthalpy of formation: -278.1 kcal/mol - -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002 + -analytic 4.0887e+2 1.2992e-1 -1.0578e+4 -1.6684e+2 -1.6518e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Yb+++ = YbCl4- - -llnl_gamma 4.0 - log_k -1.1845 - -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- +4 Cl- + Yb+3 = YbCl4- + -llnl_gamma 4 + log_k -1.1845 + -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- # Enthalpy of formation: -323.8 kcal/mol - -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002 + -analytic 4.756e+2 1.3032e-1 -1.2452e+4 -1.9149e+2 -1.9444e+2 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 F- = YbF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 +Yb+3 + F- = YbF+2 + -llnl_gamma 4.5 + log_k 4.8085 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 # Enthalpy of formation: -234.9 kcal/mol - -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001 + -analytic 1.0291e+2 4.2493e-2 -2.7637e+3 -4.1008e+1 -4.3156e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Yb+++ = YbF2+ - -llnl_gamma 4.0 - log_k +8.3709 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ +2 F- + Yb+3 = YbF2+ + -llnl_gamma 4 + log_k 8.3709 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ # Enthalpy of formation: -317.7 kcal/mol - -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001 + -analytic 2.4281e+2 8.5385e-2 -5.69e+3 -9.7299e+1 -8.8859e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Yb+++ = YbF3 - -llnl_gamma 3.0 - log_k +11.0537 - -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 +3 F- + Yb+3 = YbF3 + -llnl_gamma 3 + log_k 11.0537 + -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 # Enthalpy of formation: -403.9 kcal/mol - -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002 + -analytic 4.5227e+2 1.3659e-1 -1.0595e+4 -1.8038e+2 -1.6546e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Yb+++ = YbF4- - -llnl_gamma 4.0 - log_k +13.2234 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- +4 F- + Yb+3 = YbF4- + -llnl_gamma 4 + log_k 13.2234 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- # Enthalpy of formation: -495.3 kcal/mol - -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002 + -analytic 5.0369e+2 1.3726e-1 -1.0671e+4 -2.0026e+2 -1.6666e+2 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+ = YbH2PO4++ - -llnl_gamma 4.5 - log_k +9.5217 - -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 +Yb+3 + HPO4-2 + H+ = YbH2PO4+2 + -llnl_gamma 4.5 + log_k 9.5217 + -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 # Enthalpy of formation: -473.9 kcal/mol - -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000 + -analytic 1.0919e+2 6.3749e-2 3.8909e+2 -4.8469e+1 6.0389e+0 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HCO3- = YbHCO3++ - -llnl_gamma 4.5 - log_k +1.8398 - -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 +Yb+3 + HCO3- = YbHCO3+2 + -llnl_gamma 4.5 + log_k 1.8398 + -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 # Enthalpy of formation: -323.9 kcal/mol - -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000 + -analytic 3.9175e+1 3.1796e-2 6.9728e+1 -1.9002e+1 1.0762e+0 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HPO4-- = YbHPO4+ - -llnl_gamma 4.0 - log_k +6.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ +Yb+3 + HPO4-2 = YbHPO4+ + -llnl_gamma 4 + log_k 6 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 NO3- = YbNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 + +Yb+3 + NO3- = YbNO3+2 + -llnl_gamma 4.5 + log_k 0.2148 + -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 # Enthalpy of formation: -217.6 kcal/mol - -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001 + -analytic 1.7237e+1 2.5684e-2 2.2806e+3 -1.3055e+1 3.5581e+1 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 H2O = YbO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.7506 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ +Yb+3 + H2O = YbO+ + 2 H+ + -llnl_gamma 4 + log_k -15.7506 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ # Enthalpy of formation: -203.4 kcal/mol - -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002 + -analytic 1.7675e+2 2.9078e-2 -1.3106e+4 -6.3534e+1 -2.0456e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Yb+++ = YbO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6741 - -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- +2 H2O + Yb+3 = YbO2- + 4 H+ + -llnl_gamma 4 + log_k -32.6741 + -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- # Enthalpy of formation: -232.9 kcal/mol - -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002 + -analytic 1.5529e+2 1.0053e-2 -1.8749e+4 -5.1764e+1 -2.926e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Yb+++ = YbO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -23.878 - -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H +2 H2O + Yb+3 = YbO2H + 3 H+ + -llnl_gamma 3 + log_k -23.878 + -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H # Enthalpy of formation: -246.5 kcal/mol - -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002 + -analytic 3.2148e+2 4.4821e-2 -2.1971e+4 -1.1519e+2 -3.4293e+2 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 H2O = YbOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6143 - -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 +Yb+3 + H2O = YbOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 # Enthalpy of formation: -210.7 kcal/mol - -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001 + -analytic 5.8142e+1 1.1402e-2 -5.6488e+3 -2.0289e+1 -8.816e+1 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HPO4-- = YbPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.5782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 +Yb+3 + HPO4-2 = YbPO4 + H+ + -llnl_gamma 3 + log_k 0.5782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 SO4-- = YbSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ + +Yb+3 + SO4-2 = YbSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ # Enthalpy of formation: -37.2 kcal/mol - -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002 + -analytic 3.0675e+2 8.6527e-2 -9.0298e+3 -1.2069e+2 -1.4099e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Zn++ = Zn(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.062 - -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2 +2 HAcetate + Zn+2 = Zn(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -6.062 + -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2 # Enthalpy of formation: -271.5 kcal/mol - -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005 + -analytic -2.2038e+1 2.6133e-3 -2.7652e+3 6.8501e+0 6.7086e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Zn++ = Zn(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.0715 - -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3- +3 HAcetate + Zn+2 = Zn(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -10.0715 + -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3- # Enthalpy of formation: -378.9 kcal/mol - -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006 + -analytic 3.5104e+1 -6.1568e-3 -1.3379e+4 -8.7697e+0 2.067e+6 # -Range: 0-300 -4.0000 Cyanide- + 1.0000 Zn++ = Zn(Cyanide)4-- - -llnl_gamma 4.0 - log_k +16.7040 - -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 +4 Cyanide- + Zn+2 = Zn(Cyanide)4-2 + -llnl_gamma 4 + log_k 16.704 + -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 # Enthalpy of formation: 341.806 kJ/mol - -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001 + -analytic 3.6586e+2 1.2655e-1 -2.9546e+3 -1.5232e+2 -4.6213e+1 # -Range: 0-300 -2.0000 N3- + 1.0000 Zn++ = Zn(N3)2 - -llnl_gamma 3.0 - log_k +1.1954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 +2 N3- + Zn+2 = Zn(N3)2 + -llnl_gamma 3 + log_k 1.1954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 NH3 = Zn(NH3)++ - -llnl_gamma 4.5 - log_k +2.0527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 + +Zn+2 + NH3 = Zn(NH3)+2 + -llnl_gamma 4.5 + log_k 2.0527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Zn++ = Zn(NH3)2++ - -llnl_gamma 4.5 - log_k +4.2590 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 + +2 NH3 + Zn+2 = Zn(NH3)2+2 + -llnl_gamma 4.5 + log_k 4.259 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 # Enthalpy of formation: -0 kcal/mol - -3.0000 NH3 + 1.0000 Zn++ = Zn(NH3)3++ - -llnl_gamma 4.5 - log_k +6.4653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 + +3 NH3 + Zn+2 = Zn(NH3)3+2 + -llnl_gamma 4.5 + log_k 6.4653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 # Enthalpy of formation: -0 kcal/mol - -4.0000 NH3 + 1.0000 Zn++ = Zn(NH3)4++ - -llnl_gamma 4.5 - log_k +8.3738 - -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 + +4 NH3 + Zn+2 = Zn(NH3)4+2 + -llnl_gamma 4.5 + log_k 8.3738 + -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 # Enthalpy of formation: -533.636 kJ/mol - -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001 + -analytic 1.5851e+2 -6.3376e-3 -4.6783e+3 -5.356e+1 -7.3047e+1 # -Range: 0-300 -2.0000 H2O + 1.0000 Zn++ = Zn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -17.3282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 +2 H2O + Zn+2 = Zn(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -17.3282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Zn++ = Zn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -28.8369 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- + +3 H2O + Zn+2 = Zn(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -28.8369 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Zn++ = Zn(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -41.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 + +4 H2O + Zn+2 = Zn(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -41.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl- = Zn(OH)Cl +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.5417 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl + +Zn+2 + H2O + Cl- = Zn(OH)Cl + H+ + -llnl_gamma 3 + log_k -7.5417 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl # Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +0.8800 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 + +2 Thiocyanate- + Zn+2 = Zn(Thiocyanate)2 + -llnl_gamma 3 + log_k 0.88 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 # Enthalpy of formation: -0 kcal/mol - -4.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)4-- - -llnl_gamma 4.0 - log_k +1.2479 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 + +4 Thiocyanate- + Zn+2 = Zn(Thiocyanate)4-2 + -llnl_gamma 4 + log_k 1.2479 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 Br- = ZnBr+ - -llnl_gamma 4.0 - log_k -0.6365 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ + +Zn+2 + Br- = ZnBr+ + -llnl_gamma 4 + log_k -0.6365 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Zn++ = ZnBr2 - -llnl_gamma 3.0 - log_k -1.0492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 + +2 Br- + Zn+2 = ZnBr2 + -llnl_gamma 3 + log_k -1.0492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Zn++ = ZnBr3- - -llnl_gamma 4.0 - log_k -1.8474 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- + +3 Br- + Zn+2 = ZnBr3- + -llnl_gamma 4 + log_k -1.8474 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HAcetate = ZnAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.1519 - -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+ + +Zn+2 + HAcetate = ZnAcetate+ + H+ + -llnl_gamma 4 + log_k -3.1519 + -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+ # Enthalpy of formation: -155.12 kcal/mol - -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005 + -analytic -7.9367e+0 2.8564e-3 -1.4514e+3 2.501e+0 2.3343e+5 # -Range: 0-300 -1.0000 Zn++ + 1.0000 HCO3- = ZnCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -6.4288 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 +Zn+2 + HCO3- = ZnCO3 + H+ + -llnl_gamma 3 + log_k -6.4288 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 Cl- = ZnCl+ - -llnl_gamma 4.0 - log_k +0.1986 - -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4 + log_k 0.1986 + -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ # Enthalpy of formation: -66.24 kcal/mol - -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001 + -analytic 1.1235e+2 4.4461e-2 -4.1662e+3 -4.5023e+1 -6.5042e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Zn++ = ZnCl2 - -llnl_gamma 3.0 - log_k +0.2507 - -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3 + log_k 0.2507 + -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 # Enthalpy of formation: -109.08 kcal/mol - -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001 + -analytic 1.7824e+2 7.5733e-2 -4.6251e+3 -7.477e+1 -7.2224e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Zn++ = ZnCl3- - -llnl_gamma 4.0 - log_k -0.0198 - -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4 + log_k -0.0198 + -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- # Enthalpy of formation: -151.06 kcal/mol - -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001 + -analytic 1.3889e+2 7.4712e-2 -2.1527e+3 -6.22e+1 -3.3633e+1 # -Range: 0-300 -4.0000 Cl- + 1.0000 Zn++ = ZnCl4-- - -llnl_gamma 4.0 - log_k +0.8605 - -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4 + log_k 0.8605 + -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 # Enthalpy of formation: -195.2 kcal/mol - -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000 + -analytic 8.4294e+1 7.0021e-2 3.915e+2 -4.2664e+1 6.0834e+0 # -Range: 0-300 -1.0000 Zn++ + 1.0000 ClO4- = ZnClO4+ - -llnl_gamma 4.0 - log_k +1.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ +Zn+2 + ClO4- = ZnClO4+ + -llnl_gamma 4 + log_k 1.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 F- = ZnF+ - -llnl_gamma 4.0 - log_k +1.1500 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ + +Zn+2 + F- = ZnF+ + -llnl_gamma 4 + log_k 1.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+ = ZnH2PO4+ - -llnl_gamma 4.0 - log_k +0.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ + +Zn+2 + HPO4-2 + H+ = ZnH2PO4+ + -llnl_gamma 4 + log_k 0.43 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HCO3- = ZnHCO3+ - -llnl_gamma 4.0 - log_k +1.4200 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ + +Zn+2 + HCO3- = ZnHCO3+ + -llnl_gamma 4 + log_k 1.42 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ # Enthalpy of formation: -0 kcal/mol - -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002 + -analytic 5.1115e+2 1.2911e-1 -1.5292e+4 -2.0083e+2 -2.2721e+2 # -Range: 25-300 -1.0000 Zn++ + 1.0000 HPO4-- = ZnHPO4 - -llnl_gamma 3.0 - log_k +3.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 +Zn+2 + HPO4-2 = ZnHPO4 + -llnl_gamma 3 + log_k 3.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 I- = ZnI+ - -llnl_gamma 4.0 - log_k -3.0134 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ + +Zn+2 + I- = ZnI+ + -llnl_gamma 4 + log_k -3.0134 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ # Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Zn++ = ZnI2 - -llnl_gamma 3.0 - log_k -1.8437 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 + +2 I- + Zn+2 = ZnI2 + -llnl_gamma 3 + log_k -1.8437 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 # Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Zn++ = ZnI3- - -llnl_gamma 4.0 - log_k -2.0054 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- + +3 I- + Zn+2 = ZnI3- + -llnl_gamma 4 + log_k -2.0054 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- # Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Zn++ = ZnI4-- - -llnl_gamma 4.0 - log_k -2.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 + +4 I- + Zn+2 = ZnI4-2 + -llnl_gamma 4 + log_k -2.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 N3- = ZnN3+ - -llnl_gamma 4.0 - log_k +0.4420 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ + +Zn+2 + N3- = ZnN3+ + -llnl_gamma 4 + log_k 0.442 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 H2O = ZnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -8.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4 + log_k -8.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ # Enthalpy of formation: -0 kcal/mol - -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001 + -analytic -7.86e-1 -2.9499e-4 -2.8673e+3 6.1892e-1 -4.2576e+1 # -Range: 25-300 -1.0000 Zn++ + 1.0000 HPO4-- = ZnPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -4.3018 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- +Zn+2 + HPO4-2 = ZnPO4- + H+ + -llnl_gamma 4 + log_k -4.3018 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 SO4-- = ZnSO4 - -llnl_gamma 3.0 - log_k +2.3062 - -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3 + log_k 2.3062 + -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 # Enthalpy of formation: -1047.71 kJ/mol - -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001 + -analytic 1.364e+2 5.1256e-2 -3.4422e+3 -5.5695e+1 -5.8501e+1 # -Range: 0-200 -1.0000 Zn++ + 1.0000 SeO4-- = ZnSeO4 - -llnl_gamma 3.0 - log_k +2.1900 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 +Zn+2 + SeO4-2 = ZnSeO4 + -llnl_gamma 3 + log_k 2.19 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Zr++++ = Zr(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -0.6693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ + +3 H2O + Zr+4 = Zr(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -0.6693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Zr++++ = Zr(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -1.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 + +4 H2O + Zr+4 = Zr(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -1.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 # Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 1.0000 Zr++++ = Zr(OH)5- +5.0000 H+ - -llnl_gamma 4.0 - log_k -15.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- + +5 H2O + Zr+4 = Zr(OH)5- + 5 H+ + -llnl_gamma 4 + log_k -15.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)2 - -llnl_gamma 3.0 - log_k +6.2965 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 + +2 SO4-2 + Zr+4 = Zr(SO4)2 + -llnl_gamma 3 + log_k 6.2965 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)3-- - -llnl_gamma 4.0 - log_k +7.3007 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 + +3 SO4-2 + Zr+4 = Zr(SO4)3-2 + -llnl_gamma 4 + log_k 7.3007 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Zr++++ = Zr3(OH)4+8 +4.0000 H+ - -llnl_gamma 6.0 - log_k -0.5803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 + +4 H2O + 3 Zr+4 = Zr3(OH)4+8 + 4 H+ + -llnl_gamma 6 + log_k -0.5803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 # Enthalpy of formation: -0 kcal/mol - -8.0000 H2O + 4.0000 Zr++++ = Zr4(OH)8+8 +8.0000 H+ - -llnl_gamma 6.0 - log_k -5.9606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 + +8 H2O + 4 Zr+4 = Zr4(OH)8+8 + 8 H+ + -llnl_gamma 6 + log_k -5.9606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 F- = ZrF+++ - -llnl_gamma 5.0 - log_k +8.5835 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 + +Zr+4 + F- = ZrF+3 + -llnl_gamma 5 + log_k 8.5835 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Zr++++ = ZrF2++ - -llnl_gamma 4.5 - log_k +15.7377 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 + +2 F- + Zr+4 = ZrF2+2 + -llnl_gamma 4.5 + log_k 15.7377 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Zr++++ = ZrF3+ - -llnl_gamma 4.0 - log_k +21.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ + +3 F- + Zr+4 = ZrF3+ + -llnl_gamma 4 + log_k 21.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ # Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Zr++++ = ZrF4 - -llnl_gamma 3.0 - log_k +25.9411 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 + +4 F- + Zr+4 = ZrF4 + -llnl_gamma 3 + log_k 25.9411 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 # Enthalpy of formation: -0 kcal/mol - -5.0000 F- + 1.0000 Zr++++ = ZrF5- - -llnl_gamma 4.0 - log_k +30.3098 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- + +5 F- + Zr+4 = ZrF5- + -llnl_gamma 4 + log_k 30.3098 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- # Enthalpy of formation: -0 kcal/mol - -6.0000 F- + 1.0000 Zr++++ = ZrF6-- - -llnl_gamma 4.0 - log_k +34.0188 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 + +6 F- + Zr+4 = ZrF6-2 + -llnl_gamma 4 + log_k 34.0188 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 H2O = ZrOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +0.0457 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 + +Zr+4 + H2O = ZrOH+3 + H+ + -llnl_gamma 5 + log_k 0.0457 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 SO4-- = ZrSO4++ - -llnl_gamma 4.5 - log_k +3.6064 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 + +Zr+4 + SO4-2 = ZrSO4+2 + -llnl_gamma 4.5 + log_k 3.6064 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 O_phthalate-2 = H2O_phthalate - -llnl_gamma 3.0 - log_k +8.3580 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate + +2 H+ + O_phthalate-2 = H2O_phthalate + -llnl_gamma 3 + log_k 8.358 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate # Enthalpy of formation: -0 kcal/mol - + PHASES # 1122 minerals (UO2)2As2O7 - (UO2)2As2O7 +2.0000 H+ +1.0000 H2O = + 2.0000 H2AsO4- + 2.0000 UO2++ - log_k 7.7066 - -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 + (UO2)2As2O7 + 2 H+ + H2O = 2 H2AsO4- + 2 UO2+2 + log_k 7.7066 + -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 # Enthalpy of formation: -3426 kJ/mol - -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002 + -analytic -1.6147e+2 -6.3487e-2 1.0052e+4 6.2384e+1 1.5691e+2 # -Range: 0-300 (UO2)2Cl3 - (UO2)2Cl3 = + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl- - log_k 12.7339 - -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 + (UO2)2Cl3 = UO2+ + UO2+2 + 3 Cl- + log_k 12.7339 + -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 # Enthalpy of formation: -2404.5 kJ/mol - -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002 + -analytic -2.3895e+2 -9.2925e-2 1.1722e+4 9.6999e+1 1.8298e+2 # -Range: 0-300 (UO2)2P2O7 - (UO2)2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -14.6827 - -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 + (UO2)2P2O7 + H2O = 2 HPO4-2 + 2 UO2+2 + log_k -14.6827 + -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 # Enthalpy of formation: -4232.6 kJ/mol - -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002 + -analytic -3.4581e+2 -1.3987e-1 1.0703e+4 1.3613e+2 1.6712e+2 # -Range: 0-300 (UO2)3(AsO4)2 - (UO2)3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 UO2++ - log_k 9.3177 - -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 + (UO2)3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 UO2+2 + log_k 9.3177 + -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 # Enthalpy of formation: -4689.4 kJ/mol - -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002 + -analytic -1.9693e+2 -7.3236e-2 1.2936e+4 7.4631e+1 2.0192e+2 # -Range: 0-300 (UO2)3(PO4)2 - (UO2)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ - log_k -14.0241 - -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 + (UO2)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 UO2+2 + log_k -14.0241 + -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 # Enthalpy of formation: -5491.3 kJ/mol - -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002 + -analytic -3.6664e+2 -1.4347e-1 1.3486e+4 1.4148e+2 2.1054e+2 # -Range: 0-300 (UO2)3(PO4)2:4H2O - (UO2)3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O - log_k -27.0349 - -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O + (UO2)3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 UO2+2 + 4 H2O + log_k -27.0349 + -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O # Enthalpy of formation: -6739.1 kJ/mol - -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001 + -analytic -1.5721e+2 -4.1375e-2 5.2046e+3 5.0531e+1 8.8434e+1 # -Range: 0-200 (VO)3(PO4)2 - (VO)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 VO++ - log_k 48.7864 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 + (VO)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 VO+2 + log_k 48.7864 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 # Enthalpy of formation: 0 kcal/mol Acanthite - Ag2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Ag+ - log_k -36.0346 - -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite + Ag2S + H+ = HS- + 2 Ag+ + log_k -36.0346 + -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite # Enthalpy of formation: -7.55 kcal/mol - -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002 + -analytic -1.6067e+2 -4.7139e-2 -7.4522e+3 6.614e+1 -1.1624e+2 # -Range: 0-300 Afwillite - Ca3Si2O4(OH)6 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O - log_k 60.0452 - -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite # Enthalpy of formation: -1143.31 kcal/mol - -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005 + -analytic 1.8353e+1 1.9014e-3 1.8478e+4 -6.6311e+0 -4.0227e+5 # -Range: 0-300 Ag - Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ - log_k 7.9937 - -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag + Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+ + log_k 7.9937 + -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag # Enthalpy of formation: 0 kcal/mol - -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001 + -analytic -1.4144e+1 -3.8466e-3 2.2642e+3 6.3388e+0 3.5334e+1 # -Range: 0-300 Ag3PO4 - Ag3PO4 +1.0000 H+ = + 1.0000 HPO4-- + 3.0000 Ag+ - log_k -5.2282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 + Ag3PO4 + H+ = HPO4-2 + 3 Ag+ + log_k -5.2282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 # Enthalpy of formation: 0 kcal/mol Ahlfeldite - NiSeO3:2H2O = + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -4.4894 - -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite + NiSeO3:2H2O = Ni+2 + SeO3-2 + 2 H2O + log_k -4.4894 + -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite # Enthalpy of formation: -265.07 kcal/mol - -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001 + -analytic -2.621e+1 -1.6952e-2 1.0405e+3 9.4054e+0 1.7678e+1 # -Range: 0-200 Akermanite - Ca2MgSi2O7 +6.0000 H+ = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O - log_k 45.3190 - -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.319 + -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite # Enthalpy of formation: -926.497 kcal/mol - -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005 + -analytic -4.8295e+1 -8.5613e-3 2.088e+4 1.3798e+1 -7.1975e+5 # -Range: 0-300 Al - Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O - log_k 149.9292 - -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al # Enthalpy of formation: 0 kJ/mol - -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005 + -analytic -1.8752e+2 -4.6187e-2 5.7127e+4 6.627e+1 -3.8952e+5 # -Range: 0-300 Al2(SO4)3 - Al2(SO4)3 = + 2.0000 Al+++ + 3.0000 SO4-- - log_k 19.0535 - -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 # Enthalpy of formation: -3441.04 kJ/mol - -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002 + -analytic -6.1001e+2 -2.4268e-1 2.9194e+4 2.4383e+2 4.5573e+2 # -Range: 0-300 Al2(SO4)3:6H2O - Al2(SO4)3:6H2O = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O - log_k 1.6849 - -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O + Al2(SO4)3:6H2O = 2 Al+3 + 3 SO4-2 + 6 H2O + log_k 1.6849 + -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O # Enthalpy of formation: -5312.06 kJ/mol - -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002 + -analytic -7.1642e+2 -2.4552e-1 2.6064e+4 2.8441e+2 4.0691e+2 # -Range: 0-300 AlF3 - AlF3 = + 1.0000 Al+++ + 3.0000 F- - log_k -17.2089 - -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 + AlF3 = Al+3 + 3 F- + log_k -17.2089 + -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 # Enthalpy of formation: -1510.4 kJ/mol - -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002 + -analytic -3.9865e+2 -1.3388e-1 1.0211e+4 1.5642e+2 1.5945e+2 # -Range: 0-300 Alabandite - MnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Mn++ - log_k -0.3944 - -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite # Enthalpy of formation: -51 kcal/mol - -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001 + -analytic -1.5515e+2 -4.882e-2 4.9049e+3 6.1765e+1 7.6583e+1 # -Range: 0-300 Alamosite - PbSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2 - log_k 5.6733 - -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite + PbSiO3 + 2 H+ = H2O + Pb+2 + SiO2 + log_k 5.6733 + -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite # Enthalpy of formation: -1146.1 kJ/mol - -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002 + -analytic 2.9941e+2 6.7871e-2 -8.1706e+3 -1.1582e+2 -1.3885e+2 # -Range: 0-200 Albite - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite # Enthalpy of formation: -939.68 kcal/mol - -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006 + -analytic -1.1694e+1 1.4429e-2 1.3784e+4 -7.2866e+0 -1.6136e+6 # -Range: 0-300 Albite_high - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 4.0832 - -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high # Enthalpy of formation: -937.05 kcal/mol - -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006 + -analytic -1.8957e+1 1.3726e-2 1.4801e+4 -4.9732e+0 -1.6442e+6 # -Range: 0-300 Albite_low - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low # Enthalpy of formation: -939.68 kcal/mol - -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006 + -analytic -1.286e+1 1.4481e-2 1.3913e+4 -6.9417e+0 -1.6256e+6 # -Range: 0-300 Alstonite - BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- - log_k 2.5843 - -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite + BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3- + log_k 2.5843 + -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite # Enthalpy of formation: 0 kcal/mol Alum-K - KAl(SO4)2:12H2O = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O - log_k -4.8818 - -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K # Enthalpy of formation: -1447 kcal/mol - -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002 + -analytic -8.8025e+2 -2.5706e-1 2.2399e+4 3.5434e+2 3.4978e+2 # -Range: 0-300 Alunite - KAl3(OH)6(SO4)2 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k -0.3479 - -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite # Enthalpy of formation: -1235.6 kcal/mol - -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002 + -analytic -6.8581e+2 -2.2455e-1 2.6886e+4 2.6758e+2 4.1973e+2 # -Range: 0-300 Am - Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O - log_k 169.3900 - -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am + Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O + log_k 169.39 + -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am # Enthalpy of formation: 0 kJ/mol - -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000 + -analytic -6.7924e+0 -8.9873e-3 5.3327e+4 0e+0 0e+0 # -Range: 0-300 Am(OH)3 - Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O - log_k 15.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 + Am(OH)3 + 3 H+ = Am+3 + 3 H2O + log_k 15.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 # Enthalpy of formation: 0 kcal/mol Am(OH)3(am) - Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O - log_k 17.0217 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) + Am(OH)3 + 3 H+ = Am+3 + 3 H2O + log_k 17.0217 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) # Enthalpy of formation: 0 kcal/mol Am2(CO3)3 - Am2(CO3)3 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- - log_k -2.3699 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 + Am2(CO3)3 + 3 H+ = 2 Am+3 + 3 HCO3- + log_k -2.3699 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 # Enthalpy of formation: 0 kcal/mol Am2C3 - Am2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- - log_k 503.9594 - -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 + Am2C3 + 4.5 O2 + 3 H+ = 2 Am+3 + 3 HCO3- + log_k 503.9594 + -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 # Enthalpy of formation: -151 kJ/mol - -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003 + -analytic 3.3907e+2 -4.2636e-3 1.4463e+5 -1.2891e+2 2.4559e+3 # -Range: 0-200 Am2O3 - Am2O3 +6.0000 H+ = + 2.0000 Am+++ + 3.0000 H2O - log_k 51.7905 - -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 + Am2O3 + 6 H+ = 2 Am+3 + 3 H2O + log_k 51.7905 + -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 # Enthalpy of formation: -1690.4 kJ/mol - -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002 + -analytic -9.2044e+1 -1.8883e-2 2.3028e+4 2.9192e+1 3.5935e+2 # -Range: 0-300 AmBr3 - AmBr3 = + 1.0000 Am+++ + 3.0000 Br- - log_k 21.7826 - -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 + AmBr3 = Am+3 + 3 Br- + log_k 21.7826 + -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 # Enthalpy of formation: -810 kJ/mol - -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000 + -analytic 1.0121e+1 -3.0622e-2 6.1964e+3 0e+0 0e+0 # -Range: 0-200 AmCl3 - AmCl3 = + 1.0000 Am+++ + 3.0000 Cl- - log_k 14.3513 - -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 + AmCl3 = Am+3 + 3 Cl- + log_k 14.3513 + -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 # Enthalpy of formation: -977.8 kJ/mol - -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001 + -analytic -1.5e+1 -3.6701e-2 5.2281e+3 9.1942e+0 8.8785e+1 # -Range: 0-200 AmF3 - AmF3 = + 1.0000 Am+++ + 3.0000 F- - log_k -13.1190 - -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 + AmF3 = Am+3 + 3 F- + log_k -13.119 + -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 # Enthalpy of formation: -1588 kJ/mol - -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000 + -analytic -4.0514e+1 -3.7312e-2 4.1626e+2 1.4999e+1 7.0827e+0 # -Range: 0-200 AmF4 - AmF4 = + 1.0000 Am++++ + 4.0000 F- - log_k -25.1354 - -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 + AmF4 = Am+4 + 4 F- + log_k -25.1354 + -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 # Enthalpy of formation: -1710 kJ/mol - -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000 + -analytic -4.9592e+1 -4.521e-2 -9.7251e+1 1.5457e+1 -1.6348e+0 # -Range: 0-200 AmH2 - AmH2 +2.0000 H+ +1.0000 O2 = + 1.0000 Am++ + 2.0000 H2O - log_k 128.4208 - -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 + AmH2 + 2 H+ + O2 = Am+2 + 2 H2O + log_k 128.4208 + -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 # Enthalpy of formation: -175.8 kJ/mol - -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002 + -analytic 3.1175e+1 -1.4062e-2 3.6259e+4 -8.16e+0 5.6578e+2 # -Range: 0-300 AmI3 - AmI3 = + 1.0000 Am+++ + 3.0000 I- - log_k 24.7301 - -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 + AmI3 = Am+3 + 3 I- + log_k 24.7301 + -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 # Enthalpy of formation: -612 kJ/mol - -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002 + -analytic -1.3886e+1 -3.6651e-2 7.2094e+3 1.0247e+1 1.2243e+2 # -Range: 0-200 AmO2 - AmO2 +4.0000 H+ = + 1.0000 Am++++ + 2.0000 H2O - log_k -9.4203 - -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 + AmO2 + 4 H+ = Am+4 + 2 H2O + log_k -9.4203 + -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 # Enthalpy of formation: -932.2 kJ/mol - -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001 + -analytic -7.4658e+1 -1.1661e-2 4.2059e+3 2.207e+1 6.565e+1 # -Range: 0-300 AmOBr - AmOBr +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O - log_k 13.7637 - -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr + AmOBr + 2 H+ = Am+3 + Br- + H2O + log_k 13.7637 + -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr # Enthalpy of formation: -893 kJ/mol - -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002 + -analytic -4.4394e+1 -1.7071e-2 7.3438e+3 1.5605e+1 1.2472e+2 # -Range: 0-200 AmOCl - AmOCl +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O - log_k 11.3229 - -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl + AmOCl + 2 H+ = Am+3 + Cl- + H2O + log_k 11.3229 + -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl # Enthalpy of formation: -949.8 kJ/mol - -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002 + -analytic -1.2101e+2 -4.1027e-2 8.6801e+3 4.6651e+1 1.3548e+2 # -Range: 0-300 AmOHCO3 - AmOHCO3 +2.0000 H+ = + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3- - log_k 3.1519 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 + AmOHCO3 + 2 H+ = Am+3 + H2O + HCO3- + log_k 3.1519 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 # Enthalpy of formation: 0 kcal/mol AmPO4(am) - AmPO4 +1.0000 H+ = + 1.0000 Am+++ + 1.0000 HPO4-- - log_k -12.4682 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) + AmPO4 + H+ = Am+3 + HPO4-2 + log_k -12.4682 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) # Enthalpy of formation: 0 kcal/mol Amesite-14A - Mg4Al4Si2O10(OH)8 +20.0000 H+ = + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O - log_k 75.4571 - -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A # Enthalpy of formation: -2145.67 kcal/mol - -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002 + -analytic -5.4326e+2 -1.4144e-1 5.415e+4 1.9361e+2 8.4512e+2 # -Range: 0-300 Analcime - Na.96Al.96Si2.04O6:H2O +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O - log_k 6.1396 - -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime + Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O + log_k 6.1396 + -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime # Enthalpy of formation: -3296.86 kJ/mol - -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005 + -analytic -6.8694e+0 6.6052e-3 9.826e+3 -4.854e+0 -8.878e+5 # -Range: 0-300 Analcime-dehy - Na.96Al.96Si2.04O6 +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2 - log_k 12.5023 - -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy + Na.96Al.96Si2.04O6 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 1.92 H2O + 2.04 SiO2 + log_k 12.5023 + -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy # Enthalpy of formation: -2970.23 kJ/mol - -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005 + -analytic -7.1134e+0 5.6181e-3 1.2185e+4 -5.0295e+0 -9.389e+5 # -Range: 0-300 Anatase - TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 - log_k -8.5586 - -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase + TiO2 + 2 H2O = Ti(OH)4 + log_k -8.5586 + -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase # Enthalpy of formation: -939.942 kJ/mol Andalusite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 15.9445 - -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite # Enthalpy of formation: -615.866 kcal/mol - -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002 + -analytic -7.1115e+1 -3.2234e-2 1.2308e+4 2.2357e+1 1.9208e+2 # -Range: 0-300 Andradite - Ca3Fe2(SiO4)3 +12.0000 H+ = + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 33.3352 - -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite # Enthalpy of formation: -1380.35 kcal/mol - -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005 + -analytic 1.3884e+1 -2.3886e-2 1.5314e+4 -8.1606e+0 -4.2193e+5 # -Range: 0-300 Anglesite - PbSO4 = + 1.0000 Pb++ + 1.0000 SO4-- - log_k -7.8527 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite + PbSO4 = Pb+2 + SO4-2 + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite # Enthalpy of formation: -219.87 kcal/mol - -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 + -analytic -1.8583e+2 -7.3849e-2 2.8528e+3 7.6936e+1 4.457e+1 # -Range: 0-300 Anhydrite - CaSO4 = + 1.0000 Ca++ + 1.0000 SO4-- - log_k -4.3064 - -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite # Enthalpy of formation: -342.76 kcal/mol - -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001 + -analytic -2.0986e+2 -7.8823e-2 5.0969e+3 8.5642e+1 7.9594e+1 # -Range: 0-300 Annite - KFe3AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O - log_k 29.4693 - -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite # Enthalpy of formation: -1232.19 kcal/mol - -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005 + -analytic -4.0186e+1 -1.4238e-2 1.8929e+4 7.9859e+0 -8.4343e+5 # -Range: 0-300 Anorthite - CaAl2(SiO4)2 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O - log_k 26.5780 - -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.578 + -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite # Enthalpy of formation: -1007.55 kcal/mol - -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005 + -analytic 3.9717e-1 -1.8751e-2 1.4897e+4 -6.3078e+0 -2.3885e+5 # -Range: 0-300 Antarcticite - CaCl2:6H2O = + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O - log_k 4.0933 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite + CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O + log_k 4.0933 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite # Enthalpy of formation: 0 kcal/mol Anthophyllite - Mg7Si8O22(OH)2 +14.0000 H+ = + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 - log_k 66.7965 - -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite # Enthalpy of formation: -2888.75 kcal/mol - -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006 + -analytic -1.2865e+2 1.9705e-2 5.4853e+4 1.9444e+1 -3.808e+6 # -Range: 0-300 Antigorite # Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O - Mg48Si34O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O - log_k 477.1943 - -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite # Enthalpy of formation: -17070.9 kcal/mol - -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006 + -analytic -8.163e+2 -6.778e-2 2.5998e+5 2.2029e+2 -9.3275e+6 # -Range: 0-300 Antlerite - Cu3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O - log_k 8.7302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite + Cu3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cu+2 + 4 H2O + log_k 8.7302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite # Enthalpy of formation: 0 kcal/mol Aphthitalite - NaK3(SO4)2 = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+ - log_k -3.8878 - -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite + NaK3(SO4)2 = Na+ + 2 SO4-2 + 3 K+ + log_k -3.8878 + -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite # Enthalpy of formation: 0 kcal/mol Aragonite - CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- - log_k 1.9931 - -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite # Enthalpy of formation: -288.531 kcal/mol - -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001 + -analytic -1.4934e+2 -4.8043e-2 4.9089e+3 6.0284e+1 7.6644e+1 # -Range: 0-300 Arcanite - K2SO4 = + 1.0000 SO4-- + 2.0000 K+ - log_k -1.8008 - -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite # Enthalpy of formation: -1437.78 kJ/mol - -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001 + -analytic -1.6428e+2 -6.7762e-2 1.9879e+3 7.1116e+1 3.1067e+1 # -Range: 0-300 Arsenolite - As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- - log_k -19.8365 - -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite + As2O3 + 3 H2O = 2 H+ + 2 H2AsO3- + log_k -19.8365 + -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite # Enthalpy of formation: -656.619 kJ/mol - -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002 + -analytic 5.1917e+0 -1.9397e-2 -6.0894e+3 4.7458e-1 -1.0341e+2 # -Range: 0-200 Arsenopyrite - FeAsS +1.5000 H2O +0.5000 H+ = + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS- - log_k -14.4453 - -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite + FeAsS + 1.5 H2O + 0.5 H+ = 0.5 AsH3 + 0.5 H2AsO3- + Fe+2 + HS- + log_k -14.4453 + -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite # Enthalpy of formation: -42.079 kJ/mol Artinite - Mg2CO3(OH)2:3H2O +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O - log_k 19.6560 - -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.656 + -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite # Enthalpy of formation: -698.043 kcal/mol - -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002 + -analytic -2.8614e+2 -6.7344e-2 1.523e+4 1.1104e+2 2.3773e+2 # -Range: 0-300 As - As +1.5000 H2O +0.7500 O2 = + 1.0000 H+ + 1.0000 H2AsO3- - log_k 42.7079 - -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As + As + 1.5 H2O + 0.75 O2 = H+ + H2AsO3- + log_k 42.7079 + -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As # Enthalpy of formation: 0 kJ/mol - -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002 + -analytic -3.47e+1 -3.1772e-2 1.3788e+4 1.6411e+1 2.1517e+2 # -Range: 0-300 As2O5 - As2O5 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO4- - log_k 2.1601 - -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 + As2O5 + 3 H2O = 2 H+ + 2 H2AsO4- + log_k 2.1601 + -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 # Enthalpy of formation: -924.87 kJ/mol - -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001 + -analytic -1.4215e+2 -6.3459e-2 4.1222e+3 6.0369e+1 6.4365e+1 # -Range: 0-300 As4O6(cubi) - As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- - log_k -39.7636 - -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) + As4O6 + 6 H2O = 4 H+ + 4 H2AsO3- + log_k -39.7636 + -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) # Enthalpy of formation: -1313.94 kJ/mol - -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001 + -analytic -2.63e+2 -1.1822e-1 -4.9004e+3 1.1108e+2 -7.6389e+1 # -Range: 0-300 As4O6(mono) - As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- - log_k -40.0375 - -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) + As4O6 + 6 H2O = 4 H+ + 4 H2AsO3- + log_k -40.0375 + -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) # Enthalpy of formation: -1309.6 kJ/mol - -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002 + -analytic 9.2518e+0 -3.8823e-2 -1.1985e+4 9.9966e-1 -2.0352e+2 # -Range: 0-200 Atacamite - Cu4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O - log_k 14.2836 - -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite # Enthalpy of formation: -1654.43 kJ/mol - -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002 + -analytic -2.6623e+2 -4.8121e-2 1.5315e+4 9.8395e+1 2.6016e+2 # -Range: 0-200 Au - Au +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Au+ - log_k -7.0864 - -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au + Au + H+ + 0.25 O2 = 0.5 H2O + Au+ + log_k -7.0864 + -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au # Enthalpy of formation: 0 kcal/mol - -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001 + -analytic -7.661e-1 -2.852e-3 -3.0861e+3 1.9705e+0 -4.8156e+1 # -Range: 0-300 Autunite-H - H2(UO2)2(PO4)2 = + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -25.3372 - -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H + H2(UO2)2(PO4)2 = 2 HPO4-2 + 2 UO2+2 + log_k -25.3372 + -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H # Enthalpy of formation: -4590.3 kJ/mol - -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001 + -analytic -3.2179e+1 -3.8038e-2 -6.8629e+2 8.2724e+0 -1.1644e+1 # -Range: 0-200 Azurite - Cu3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++ - log_k 9.1607 - -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite # Enthalpy of formation: -390.1 kcal/mol - -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002 + -analytic -4.4042e+2 -1.1934e-1 1.8053e+4 1.7158e+2 2.8182e+2 # -Range: 0-300 B - B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 - log_k 109.5654 - -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B # Enthalpy of formation: 0 kJ/mol - -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002 + -analytic 8.0471e+1 1.2577e-3 2.9653e+4 -2.8593e+1 4.6268e+2 # -Range: 0-300 B2O3 - B2O3 +3.0000 H2O = + 2.0000 B(OH)3 - log_k 5.5464 - -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 # Enthalpy of formation: -1273.5 kJ/mol - -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001 + -analytic 9.0905e+1 5.5365e-3 -2.6629e+3 -3.1553e+1 -4.1578e+1 # -Range: 0-300 Ba - Ba +2.0000 H+ +0.5000 O2 = + 1.0000 Ba++ + 1.0000 H2O - log_k 141.2465 - -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba + Ba + 2 H+ + 0.5 O2 = Ba+2 + H2O + log_k 141.2465 + -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba # Enthalpy of formation: 0 kJ/mol - -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002 + -analytic -2.5033e+1 -1.3917e-2 4.2849e+4 1.0786e+1 6.6863e+2 # -Range: 0-300 Ba(OH)2:8H2O - Ba(OH)2:8H2O +2.0000 H+ = + 1.0000 Ba++ + 10.0000 H2O - log_k 24.4911 - -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O + Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O + log_k 24.4911 + -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O # Enthalpy of formation: -3340.59 kJ/mol - -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002 + -analytic -2.3888e+2 -1.5791e-3 1.4097e+4 8.7518e+1 2.3947e+2 # -Range: 0-200 Ba2Si3O8 - Ba2Si3O8 +4.0000 H+ = + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2 - log_k 23.3284 - -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 + Ba2Si3O8 + 4 H+ = 2 Ba+2 + 2 H2O + 3 SiO2 + log_k 23.3284 + -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 # Enthalpy of formation: -4184.73 kJ/mol - -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006 + -analytic -8.7226e+1 9.3125e-3 2.3147e+4 2.2012e+1 -2.1714e+6 # -Range: 0-300 Ba2SiO4 - Ba2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O - log_k 44.5930 - -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 + Ba2SiO4 + 4 H+ = SiO2 + 2 Ba+2 + 2 H2O + log_k 44.593 + -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 # Enthalpy of formation: -2287.46 kJ/mol - -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005 + -analytic -7.035e+0 -5.1744e-3 1.4786e+4 3.1091e+0 -3.6972e+5 # -Range: 0-300 Ba2U2O7 - Ba2U2O7 +6.0000 H+ = + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O - log_k 36.4635 - -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 + Ba2U2O7 + 6 H+ = 2 Ba+2 + 2 UO2+ + 3 H2O + log_k 36.4635 + -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 # Enthalpy of formation: -3740 kJ/mol - -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002 + -analytic -9.2562e+1 5.3866e-3 1.6852e+4 2.8647e+1 2.8621e+2 # -Range: 0-200 Ba3UO6 - Ba3UO6 +8.0000 H+ = + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O - log_k 94.3709 - -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 + Ba3UO6 + 8 H+ = UO2+2 + 3 Ba+2 + 4 H2O + log_k 94.3709 + -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 # Enthalpy of formation: -3210.4 kJ/mol - -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002 + -analytic -1.3001e+2 -1.7395e-2 3.3977e+4 4.6715e+1 5.7703e+2 # -Range: 0-200 BaBr2 - BaBr2 = + 1.0000 Ba++ + 2.0000 Br- - log_k 5.6226 - -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 + BaBr2 = Ba+2 + 2 Br- + log_k 5.6226 + -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 # Enthalpy of formation: -757.262 kJ/mol - -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001 + -analytic -1.7689e+2 -7.1918e-2 4.7187e+3 7.601e+1 7.3683e+1 # -Range: 0-300 BaBr2:2H2O - BaBr2:2H2O = + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O - log_k 2.2523 - -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O + BaBr2:2H2O = Ba+2 + 2 Br- + 2 H2O + log_k 2.2523 + -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O # Enthalpy of formation: -1366.1 kJ/mol - -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001 + -analytic -1.5506e+1 -1.6281e-2 -8.5727e+2 1.0296e+1 -1.4552e+1 # -Range: 0-200 BaCl2 - BaCl2 = + 1.0000 Ba++ + 2.0000 Cl- - log_k 2.2707 - -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 + BaCl2 = Ba+2 + 2 Cl- + log_k 2.2707 + -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 # Enthalpy of formation: -858.647 kJ/mol - -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001 + -analytic -2.0393e+2 -7.8925e-2 4.8846e+3 8.6204e+1 7.628e+1 # -Range: 0-300 BaCl2:2H2O - BaCl2:2H2O = + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O - log_k 0.2459 - -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O + BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O + log_k 0.2459 + -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O # Enthalpy of formation: -1460.04 kJ/mol - -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001 + -analytic -2.035e+2 -7.3577e-2 3.7914e+3 8.6051e+1 5.9221e+1 # -Range: 0-300 BaCl2:H2O - BaCl2:H2O = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl- - log_k 0.8606 - -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O + BaCl2:H2O = Ba+2 + H2O + 2 Cl- + log_k 0.8606 + -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O # Enthalpy of formation: -1160.54 kJ/mol - -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001 + -analytic -1.9572e+2 -7.3938e-2 4.0553e+3 8.2842e+1 6.3336e+1 # -Range: 0-300 BaCrO4 - BaCrO4 = + 1.0000 Ba++ + 1.0000 CrO4-- - log_k -9.9322 - -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 + BaCrO4 = Ba+2 + CrO4-2 + log_k -9.9322 + -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 # Enthalpy of formation: -345.293 kcal/mol - -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001 + -analytic 2.3142e+1 -1.6617e-2 -3.6883e+3 -6.3687e+0 -6.264e+1 # -Range: 0-200 BaHPO4 - BaHPO4 = + 1.0000 Ba++ + 1.0000 HPO4-- - log_k -7.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 + BaHPO4 = Ba+2 + HPO4-2 + log_k -7.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 # Enthalpy of formation: 0 kcal/mol BaI2 - BaI2 = + 1.0000 Ba++ + 2.0000 I- - log_k 11.0759 - -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 + BaI2 = Ba+2 + 2 I- + log_k 11.0759 + -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 # Enthalpy of formation: -605.408 kJ/mol - -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001 + -analytic -1.7511e+2 -7.2206e-2 5.8696e+3 7.5974e+1 9.1641e+1 # -Range: 0-300 BaMnO4 - BaMnO4 = + 1.0000 Ba++ + 1.0000 MnO4-- - log_k -10.0900 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 + BaMnO4 = Ba+2 + MnO4-2 + log_k -10.09 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 # Enthalpy of formation: 0 kcal/mol BaO - BaO +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O - log_k 47.8036 - -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO + BaO + 2 H+ = Ba+2 + H2O + log_k 47.8036 + -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO # Enthalpy of formation: -553.298 kJ/mol - -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004 + -analytic -7.3273e+1 -1.7149e-2 1.6811e+4 2.856e+1 -7.751e+4 # -Range: 0-300 BaS - BaS +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HS- - log_k 16.2606 - -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS + BaS + H+ = Ba+2 + HS- + log_k 16.2606 + -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS # Enthalpy of formation: -460.852 kJ/mol - -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002 + -analytic -1.1819e+2 -4.342e-2 7.4296e+3 4.9489e+1 1.1597e+2 # -Range: 0-300 BaSeO3 - BaSeO3 = + 1.0000 Ba++ + 1.0000 SeO3-- - log_k -6.5615 - -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 + BaSeO3 = Ba+2 + SeO3-2 + log_k -6.5615 + -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 # Enthalpy of formation: -1041.27 kJ/mol - -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001 + -analytic 2.9742e+1 -1.7073e-2 -2.4532e+3 -9.2936e+0 -4.1669e+1 # -Range: 0-200 BaSeO4 - BaSeO4 = + 1.0000 Ba++ + 1.0000 SeO4-- - log_k -7.4468 - -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 + BaSeO4 = Ba+2 + SeO4-2 + log_k -7.4468 + -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 # Enthalpy of formation: -1145.77 kJ/mol - -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001 + -analytic 2.4274e+1 -1.6289e-2 -2.852e+3 -6.9949e+0 -4.8439e+1 # -Range: 0-200 BaSiF6 - BaSiF6 +2.0000 H2O = + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F- - log_k -32.1771 - -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 + BaSiF6 + 2 H2O = Ba+2 + SiO2 + 4 H+ + 6 F- + log_k -32.1771 + -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 # Enthalpy of formation: -2951.01 kJ/mol - -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006 + -analytic -6.4766e+0 -3.841e-2 0e+0 0e+0 -1.2701e+6 # -Range: 0-200 BaU2O7 - BaU2O7 +6.0000 H+ = + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O - log_k 21.9576 - -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 + BaU2O7 + 6 H+ = Ba+2 + 2 UO2+2 + 3 H2O + log_k 21.9576 + -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 # Enthalpy of formation: -3237.2 kJ/mol - -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002 + -analytic -1.2254e+2 -1.0941e-2 1.4452e+4 4.0125e+1 2.4546e+2 # -Range: 0-200 BaUO4 - BaUO4 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O - log_k 18.2007 - -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 + BaUO4 + 4 H+ = Ba+2 + UO2+2 + 2 H2O + log_k 18.2007 + -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 # Enthalpy of formation: -1993.8 kJ/mol - -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002 + -analytic -6.7113e+1 -1.634e-2 8.7592e+3 2.4571e+1 1.367e+2 # -Range: 0-300 BaZrO3 - BaZrO3 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++ - log_k -94.4716 - -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 + BaZrO3 + 4 H+ = Ba+2 + H2O + Zr(OH)2+2 + log_k -94.4716 + -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 # Enthalpy of formation: -578.27 kcal/mol - -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002 + -analytic -5.3606e+1 -1.0096e-2 -2.4894e+4 1.8446e+1 -4.2271e+2 # -Range: 0-200 Baddeleyite - ZrO2 +2.0000 H+ = + 1.0000 Zr(OH)2++ - log_k -7.9405 - -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite + ZrO2 + 2 H+ = Zr(OH)2+2 + log_k -7.9405 + -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite # Enthalpy of formation: -1100.56 kJ/mol - -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001 + -analytic -2.5188e-1 -4.6374e-3 -1.0635e+3 -1.1055e+0 -1.6595e+1 # -Range: 0-300 Barite - BaSO4 = + 1.0000 Ba++ + 1.0000 SO4-- - log_k -9.9711 - -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite # Enthalpy of formation: -352.1 kcal/mol - -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 + -analytic -1.8747e+2 -7.5521e-2 2.079e+3 7.7998e+1 3.2497e+1 # -Range: 0-300 Barytocalcite - BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- - log_k 2.7420 - -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite + BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3- + log_k 2.742 + -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite # Enthalpy of formation: 0 kcal/mol Bassanite - CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- - log_k -3.6615 - -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite # Enthalpy of formation: -1576.89 kJ/mol - -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001 + -analytic -2.201e+2 -8.023e-2 5.5092e+3 8.9651e+1 8.6031e+1 # -Range: 0-300 Bassetite - Fe(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -17.7240 - -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.724 + -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite # Enthalpy of formation: -1099.33 kcal/mol - -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001 + -analytic -5.7788e+1 -4.54e-2 4.0119e+3 1.6216e+1 6.8147e+1 # -Range: 0-200 Be - Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O - log_k 104.2077 - -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be + Be + 2 H+ + 0.5 O2 = Be+2 + H2O + log_k 104.2077 + -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be # Enthalpy of formation: 0 kJ/mol - -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002 + -analytic -9.396e+1 -2.4749e-2 3.6714e+4 3.3295e+1 5.7291e+2 # -Range: 0-300 Be13U - Be13U +30.0000 H+ +7.5000 O2 = + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O - log_k 1504.5350 - -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U + Be13U + 30 H+ + 7.5 O2 = U+4 + 13 Be+2 + 15 H2O + log_k 1504.535 + -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U # Enthalpy of formation: -163.6 kJ/mol - -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003 + -analytic -1.2388e+3 -3.2848e-1 5.2816e+5 4.3222e+2 8.2419e+3 # -Range: 0-300 Beidellite-Ca - Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.5914 - -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca + Ca.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca # Enthalpy of formation: -1370.66 kcal/mol - -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006 + -analytic 2.3887e+1 4.4178e-3 1.5296e+4 -2.2343e+1 -1.4025e+6 # -Range: 0-300 Beidellite-Cs - Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+ = + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.1541 - -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs + Cs.33Si3.67Al2.33O10(OH)2 + 7.32 H+ = 0.33 Cs+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.1541 + -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs # Enthalpy of formation: -1372.59 kcal/mol - -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006 + -analytic 2.1244e+1 2.1705e-3 1.4504e+4 -2.025e+1 -1.3712e+6 # -Range: 0-300 Beidellite-H - H.33Al2.33Si3.67O10(OH)2 +6.9900 H+ = + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 4.6335 - -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H + H.33Al2.33Si3.67O10(OH)2 + 6.99 H+ = 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H # Enthalpy of formation: -1351.1 kcal/mol - -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006 + -analytic 5.407e+0 3.4064e-3 1.6284e+4 -1.6028e+1 -1.5014e+6 # -Range: 0-300 Beidellite-K - K.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.3088 - -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K + K.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 K+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K # Enthalpy of formation: -1371.9 kcal/mol - -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006 + -analytic 1.0792e+1 3.4419e-3 1.576e+4 -1.7333e+1 -1.4779e+6 # -Range: 0-300 Beidellite-Mg - Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.5537 - -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg + Mg.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Mg+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg # Enthalpy of formation: -1366.89 kcal/mol - -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006 + -analytic 1.3375e+1 3.042e-3 1.5947e+4 -1.8728e+1 -1.4242e+6 # -Range: 0-300 Beidellite-Na - Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.6473 - -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na + Na.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Na+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na # Enthalpy of formation: -1369.76 kcal/mol - -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006 + -analytic 1.1504e+1 3.9871e-3 1.5818e+4 -1.7762e+1 -1.4485e+6 # -Range: 0-300 Berlinite - AlPO4 +1.0000 H+ = + 1.0000 Al+++ + 1.0000 HPO4-- - log_k -7.2087 - -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite # Enthalpy of formation: -1733.85 kJ/mol - -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002 + -analytic -2.8134e+2 -9.9933e-2 1.0308e+4 1.0883e+2 1.6094e+2 # -Range: 0-300 Berndtite - SnS2 = + 1.0000 S2-- + 1.0000 Sn++ - log_k -34.5393 - -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite + SnS2 = S2-2 + Sn+2 + log_k -34.5393 + -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite # Enthalpy of formation: -36.7 kcal/mol - -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001 + -analytic -2.0311e+2 -7.6462e-2 -4.9879e+3 8.4082e+1 -7.7772e+1 # -Range: 0-300 Bieberite - CoSO4:7H2O = + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.5051 - -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite # Enthalpy of formation: -2980.02 kJ/mol - -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002 + -analytic -2.6405e+2 -7.2497e-2 6.6673e+3 1.0538e+2 1.0411e+2 # -Range: 0-300 Birnessite - Mn8O14:5H2O +4.0000 H+ = + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O - log_k -85.5463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite + Mn8O14:5H2O + 4 H+ = 3 MnO4-2 + 5 Mn+2 + 7 H2O + log_k -85.5463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite # Enthalpy of formation: 0 kcal/mol Bischofite - MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O - log_k 4.3923 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite + MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O + log_k 4.3923 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite # Enthalpy of formation: 0 kcal/mol Bixbyite - Mn2O3 +6.0000 H+ = + 2.0000 Mn+++ + 3.0000 H2O - log_k -0.9655 - -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite # Enthalpy of formation: -958.971 kJ/mol - -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002 + -analytic -1.16e+2 -2.8056e-3 1.3418e+4 2.8639e+1 2.0941e+2 # -Range: 0-300 Bloedite - Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O - log_k -2.4777 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite + Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O + log_k -2.4777 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite # Enthalpy of formation: 0 kcal/mol Boehmite - AlO2H +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O - log_k 7.5642 - -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite # Enthalpy of formation: -238.24 kcal/mol - -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002 + -analytic -1.2196e+2 -3.1138e-2 8.8643e+3 4.4075e+1 1.3835e+2 # -Range: 0-300 Boltwoodite - K(H3O)(UO2)SiO4 +3.0000 H+ = + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O - log_k 14.8857 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite + K(H3O)(UO2)SiO4 + 3 H+ = K+ + SiO2 + UO2+2 + 3 H2O + log_k 14.8857 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite # Enthalpy of formation: 0 kcal/mol Boltwoodite-Na - Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+ = + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O - log_k 14.5834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na + Na.7K.3(H3O)(UO2)SiO4:H2O + 3 H+ = 0.3 K+ + 0.7 Na+ + SiO2 + UO2+2 + 4 H2O + log_k 14.5834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na # Enthalpy of formation: 0 kcal/mol Borax - Na2(B4O5(OH)4):8H2O +2.0000 H+ = + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O - log_k 12.0395 - -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax # Enthalpy of formation: -6288.44 kJ/mol - -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001 + -analytic 7.8374e+1 1.9328e-2 -5.3279e+3 -2.1914e+1 -8.316e+1 # -Range: 0-300 Boric_acid - B(OH)3 = + 1.0000 B(OH)3 - log_k -0.1583 - -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid # Enthalpy of formation: -1094.8 kJ/mol - -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001 + -analytic 3.9122e+1 6.4058e-3 -2.2525e+3 -1.3592e+1 -3.516e+1 # -Range: 0-300 Bornite - Cu5FeS4 +4.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS- - log_k -102.4369 - -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite # Enthalpy of formation: -79.922 kcal/mol - -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002 + -analytic -7.0495e+2 -2.0082e-1 -9.1376e+3 2.8004e+2 -1.4238e+2 # -Range: 0-300 Brezinaite - Cr3S4 +4.0000 H+ = + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS- - log_k 2.7883 - -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite # Enthalpy of formation: -111.9 kcal/mol - -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002 + -analytic -7.0528e+1 -3.6568e-2 1.0598e+4 1.9665e+1 1.8e+2 # -Range: 0-200 Brochantite - Cu4(SO4)(OH)6 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O - log_k 15.4363 - -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite # Enthalpy of formation: -2198.72 kJ/mol - -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002 + -analytic -2.3609e+2 -3.9046e-2 1.597e+4 8.4701e+1 2.7127e+2 # -Range: 0-200 Bromellite - BeO +2.0000 H+ = + 1.0000 Be++ + 1.0000 H2O - log_k 1.1309 - -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite + BeO + 2 H+ = Be+2 + H2O + log_k 1.1309 + -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite # Enthalpy of formation: -609.4 kJ/mol - -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002 + -analytic 1.479e+2 -4.6004e-1 -3.2577e+4 4.0273e+1 -5.0837e+2 # -Range: 0-300 Brucite - Mg(OH)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 H2O - log_k 16.2980 - -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.298 + -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite # Enthalpy of formation: -221.39 kcal/mol - -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 + -analytic -1.028e+2 -1.9759e-2 9.018e+3 3.8282e+1 1.4075e+2 # -Range: 0-300 Brushite - CaHPO4:2H2O = + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O - log_k 6.5500 - -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite + CaHPO4:2H2O = Ca+2 + HPO4-2 + 2 H2O + log_k 6.55 + -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite # Enthalpy of formation: 0 kcal/mol Bunsenite - NiO +2.0000 H+ = + 1.0000 H2O + 1.0000 Ni++ - log_k 12.4719 - -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite # Enthalpy of formation: -57.3 kcal/mol - -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002 + -analytic -8.1664e+1 -1.9796e-2 7.4064e+3 3.0385e+1 1.1559e+2 # -Range: 0-300 Burkeite - Na6CO3(SO4)2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+ - log_k 9.4866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite + Na6CO3(SO4)2 + H+ = HCO3- + 2 SO4-2 + 6 Na+ + log_k 9.4866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite # Enthalpy of formation: 0 kcal/mol C - C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- - log_k 64.1735 - -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C # Enthalpy of formation: 0 kcal/mol - -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002 + -analytic -3.5556e+1 -3.3691e-2 1.9774e+4 1.7548e+1 3.0856e+2 # -Range: 0-300 Ca - Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O - log_k 139.8465 - -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca + Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca # Enthalpy of formation: 0 kJ/mol - -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005 + -analytic -1.1328e+2 -2.6554e-2 4.7638e+4 4.1989e+1 -2.3545e+5 # -Range: 0-300 Ca-Al_Pyroxene - CaAl2SiO6 +8.0000 H+ = + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O - log_k 35.9759 - -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene # Enthalpy of formation: -783.793 kcal/mol - -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002 + -analytic -1.4664e+2 -5.0409e-2 2.1045e+4 5.1318e+1 3.2843e+2 # -Range: 0-300 Ca2Al2O5:8H2O - Ca2Al2O5:8H2O +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O - log_k 59.5687 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O + Ca2Al2O5:8H2O + 10 H+ = 2 Al+3 + 2 Ca+2 + 13 H2O + log_k 59.5687 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O # Enthalpy of formation: 0 kcal/mol Ca2Cl2(OH)2:H2O - Ca2Cl2(OH)2:H2O +2.0000 H+ = + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O - log_k 26.2901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O + Ca2Cl2(OH)2:H2O + 2 H+ = 2 Ca+2 + 2 Cl- + 3 H2O + log_k 26.2901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O # Enthalpy of formation: 0 kcal/mol Ca2V2O7 - Ca2V2O7 +1.0000 H2O = + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4--- - log_k -39.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 + Ca2V2O7 + H2O = 2 Ca+2 + 2 H+ + 2 VO4-3 + log_k -39.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 # Enthalpy of formation: -3083.46 kJ/mol Ca3(AsO4)2 - Ca3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Ca++ - log_k 17.8160 - -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 + Ca3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Ca+2 + log_k 17.816 + -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 # Enthalpy of formation: -3298.41 kJ/mol - -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002 + -analytic -1.4011e+2 -4.2945e-2 1.0981e+4 5.4107e+1 1.8652e+2 # -Range: 0-200 Ca3Al2O6 - Ca3Al2O6 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O - log_k 113.0460 - -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.046 + -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 # Enthalpy of formation: -857.492 kcal/mol - -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002 + -analytic -2.7163e+2 -5.2897e-2 5.0815e+4 9.2946e+1 8.63e+2 # -Range: 0-200 Ca3V2O8 - Ca3V2O8 = + 2.0000 VO4--- + 3.0000 Ca++ - log_k -18.3234 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 + Ca3V2O8 = 2 VO4-3 + 3 Ca+2 + log_k -18.3234 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 # Enthalpy of formation: -3778.1 kJ/mol Ca4Al2Fe2O10 - Ca4Al2Fe2O10 +20.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O - log_k 140.5050 - -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.505 + -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 # Enthalpy of formation: -1211 kcal/mol - -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003 + -analytic -4.1808e+2 -8.2787e-2 7.0288e+4 1.4043e+2 1.1937e+3 # -Range: 0-200 Ca4Al2O7:13H2O - Ca4Al2O7:13H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O - log_k 107.2537 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O + Ca4Al2O7:13H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 20 H2O + log_k 107.2537 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O # Enthalpy of formation: 0 kcal/mol Ca4Al2O7:19H2O - Ca4Al2O7:19H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O - log_k 103.6812 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O + Ca4Al2O7:19H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 26 H2O + log_k 103.6812 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O # Enthalpy of formation: 0 kcal/mol Ca4Cl2(OH)6:13H2O - Ca4Cl2(OH)6:13H2O +6.0000 H+ = + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O - log_k 68.3283 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O + Ca4Cl2(OH)6:13H2O + 6 H+ = 2 Cl- + 4 Ca+2 + 19 H2O + log_k 68.3283 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O # Enthalpy of formation: 0 kcal/mol CaAl2O4 - CaAl2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O - log_k 46.9541 - -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 # Enthalpy of formation: -555.996 kcal/mol - -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002 + -analytic -3.0378e+2 -7.9356e-2 3.0096e+4 1.1049e+2 4.6971e+2 # -Range: 0-300 CaAl2O4:10H2O - CaAl2O4:10H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O - log_k 37.9946 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O + CaAl2O4:10H2O + 8 H+ = Ca+2 + 2 Al+3 + 14 H2O + log_k 37.9946 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O # Enthalpy of formation: 0 kcal/mol CaAl4O7 - CaAl4O7 +14.0000 H+ = + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O - log_k 68.6138 - -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 # Enthalpy of formation: -951.026 kcal/mol - -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002 + -analytic -3.1044e+2 -6.7078e-2 4.4566e+4 1.0085e+2 7.5689e+2 # -Range: 0-200 CaSO4:0.5H2O(beta) - CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- - log_k -3.4934 - -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.4934 + -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) # Enthalpy of formation: -1574.8 kJ/mol - -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001 + -analytic -2.3054e+2 -8.2832e-2 5.9132e+3 9.3705e+1 9.2338e+1 # -Range: 0-300 CaSeO3:2H2O - CaSeO3:2H2O = + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -4.6213 - -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O + CaSeO3:2H2O = Ca+2 + SeO3-2 + 2 H2O + log_k -4.6213 + -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O # Enthalpy of formation: -384.741 kcal/mol - -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001 + -analytic -4.1771e+1 -2.0735e-2 9.787e+2 1.618e+1 1.6634e+1 # -Range: 0-200 CaSeO4 - CaSeO4 = + 1.0000 Ca++ + 1.0000 SeO4-- - log_k -3.0900 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 + CaSeO4 = Ca+2 + SeO4-2 + log_k -3.09 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 # Enthalpy of formation: 0 kcal/mol CaUO4 - CaUO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O - log_k 15.9420 - -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.942 + -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 # Enthalpy of formation: -2002.3 kJ/mol - -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002 + -analytic -8.7902e+1 -1.981e-2 9.2354e+3 3.1832e+1 1.4414e+2 # -Range: 0-300 CaV2O6 - CaV2O6 +2.0000 H2O = + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+ - log_k -51.3617 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 + CaV2O6 + 2 H2O = Ca+2 + 2 VO4-3 + 4 H+ + log_k -51.3617 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 # Enthalpy of formation: -2329.34 kJ/mol CaZrO3 - CaZrO3 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++ - log_k -148.5015 - -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 + CaZrO3 + 4 H+ = Ca+2 + H2O + Zr(OH)2+2 + log_k -148.5015 + -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 # Enthalpy of formation: -650.345 kcal/mol - -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002 + -analytic -7.7908e+1 -1.4388e-2 -3.9635e+4 2.6932e+1 -6.7303e+2 # -Range: 0-200 Cadmoselite - CdSe = + 1.0000 Cd++ + 1.0000 Se-- - log_k -33.8428 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite + CdSe = Cd+2 + Se-2 + log_k -33.8428 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite # Enthalpy of formation: -34.6 kcal/mol - -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001 + -analytic -5.3432e+1 -1.3973e-2 -5.8989e+3 1.7591e+1 -9.2031e+1 # -Range: 0-300 Calcite - CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- - log_k 1.8487 - -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite # Enthalpy of formation: -288.552 kcal/mol - -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001 + -analytic -1.4978e+2 -4.837e-2 4.8974e+3 6.0458e+1 7.6464e+1 # -Range: 0-300 Calomel - Hg2Cl2 = + 1.0000 Hg2++ + 2.0000 Cl- - log_k -17.8241 - -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel + Hg2Cl2 = Hg2+2 + 2 Cl- + log_k -17.8241 + -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel # Enthalpy of formation: -265.37 kJ/mol - -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001 + -analytic -4.8868e+1 -2.554e-2 -2.8439e+3 1.9475e+1 -4.8277e+1 # -Range: 0-200 Carnallite - KMgCl3:6H2O = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O - log_k 4.2721 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite + KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O + log_k 4.2721 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite # Enthalpy of formation: 0 kcal/mol Carnotite - K2(UO2)2(VO4)2 = + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4--- - log_k -56.3811 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite + K2(UO2)2(VO4)2 = 2 K+ + 2 UO2+2 + 2 VO4-3 + log_k -56.3811 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite # Enthalpy of formation: -1173.9 kJ/mol Cassiterite - SnO2 +2.0000 H+ = + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++ - log_k -46.1203 - -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite + SnO2 + 2 H+ = 0.5 O2 + H2O + Sn+2 + log_k -46.1203 + -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite # Enthalpy of formation: -138.8 kcal/mol - -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002 + -analytic -8.9264e+1 -1.5743e-2 -1.1497e+4 3.4917e+1 -1.7937e+2 # -Range: 0-300 Cattierite - CoS2 = + 1.0000 Co++ + 1.0000 S2-- - log_k -29.9067 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite # Enthalpy of formation: -36.589 kcal/mol - -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001 + -analytic -2.197e+2 -7.8585e-2 -1.9592e+3 8.8809e+1 -3.0507e+1 # -Range: 0-300 Cd - Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O - log_k 56.6062 - -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd + Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O + log_k 56.6062 + -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd # Enthalpy of formation: 0 kJ/mol - -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004 + -analytic -7.2027e+1 -2.025e-2 2.0474e+4 2.6814e+1 -3.2348e+4 # -Range: 0-300 Cd(BO2)2 - Cd(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Cd++ + 2.0000 B(OH)3 - log_k 9.8299 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 + Cd(BO2)2 + 2 H+ + 2 H2O = Cd+2 + 2 B(OH)3 + log_k 9.8299 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 # Enthalpy of formation: 0 kcal/mol Cd(IO3)2 - Cd(IO3)2 = + 1.0000 Cd++ + 2.0000 IO3- - log_k -7.5848 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 + Cd(IO3)2 = Cd+2 + 2 IO3- + log_k -7.5848 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 # Enthalpy of formation: 0 kcal/mol Cd(OH)2 - Cd(OH)2 +2.0000 H+ = + 1.0000 Cd++ + 2.0000 H2O - log_k 13.7382 - -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.7382 + -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 # Enthalpy of formation: -560.55 kJ/mol - -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002 + -analytic -7.7001e+1 -6.9251e-3 7.4684e+3 2.738e+1 1.2685e+2 # -Range: 0-200 Cd(OH)Cl - Cd(OH)Cl +1.0000 H+ = + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O - log_k 3.5435 - -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl + Cd(OH)Cl + H+ = Cd+2 + Cl- + H2O + log_k 3.5435 + -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl # Enthalpy of formation: -498.427 kJ/mol - -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001 + -analytic -4.5477e+1 -1.5809e-2 2.5333e+3 1.8279e+1 4.3035e+1 # -Range: 0-200 Cd3(AsO4)2 - Cd3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cd++ - log_k 4.0625 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 + Cd3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cd+2 + log_k 4.0625 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 # Enthalpy of formation: 0 kcal/mol Cd3(PO4)2 - Cd3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cd++ - log_k -7.8943 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 + Cd3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cd+2 + log_k -7.8943 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 # Enthalpy of formation: 0 kcal/mol Cd3(SO4)(OH)4 - Cd3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O - log_k 22.5735 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 + Cd3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cd+2 + 4 H2O + log_k 22.5735 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 # Enthalpy of formation: 0 kcal/mol Cd3(SO4)2(OH)2 - Cd3(SO4)2(OH)2 +2.0000 H+ = + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++ - log_k 6.7180 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 + Cd3(SO4)2(OH)2 + 2 H+ = 2 H2O + 2 SO4-2 + 3 Cd+2 + log_k 6.718 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 # Enthalpy of formation: 0 kcal/mol CdBr2 - CdBr2 = + 1.0000 Cd++ + 2.0000 Br- - log_k -1.8470 - -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 + CdBr2 = Cd+2 + 2 Br- + log_k -1.847 + -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 # Enthalpy of formation: -316.229 kJ/mol - -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001 + -analytic 1.3056e+0 -2.0628e-2 -1.3318e+3 3.0126e+0 -2.2616e+1 # -Range: 0-200 CdBr2:4H2O - CdBr2:4H2O = + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O - log_k -2.3378 - -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.3378 + -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O # Enthalpy of formation: -1492.54 kJ/mol - -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001 + -analytic -1.0038e+2 -2.1045e-2 1.6896e+3 3.9864e+1 2.8726e+1 # -Range: 0-200 CdCl2 - CdCl2 = + 1.0000 Cd++ + 2.0000 Cl- - log_k -0.6474 - -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 + CdCl2 = Cd+2 + 2 Cl- + log_k -0.6474 + -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 # Enthalpy of formation: -391.518 kJ/mol - -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000 + -analytic -1.523e+1 -2.4574e-2 -8.1017e+1 8.9599e+0 -1.3702e+0 # -Range: 0-200 CdCl2(NH3)2 - CdCl2(NH3)2 = + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3 - log_k -8.7864 - -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 + CdCl2(NH3)2 = Cd+2 + 2 Cl- + 2 NH3 + log_k -8.7864 + -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 # Enthalpy of formation: -636.265 kJ/mol - -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001 + -analytic -5.5283e+1 -2.1791e-2 -2.115e+3 2.4279e+1 -3.5896e+1 # -Range: 0-200 CdCl2(NH3)4 - CdCl2(NH3)4 = + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3 - log_k -6.8044 - -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 + CdCl2(NH3)4 = Cd+2 + 2 Cl- + 4 NH3 + log_k -6.8044 + -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 # Enthalpy of formation: -817.198 kJ/mol - -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001 + -analytic -9.5682e+1 -1.8853e-2 -8.3875e+2 3.9322e+1 -1.421e+1 # -Range: 0-200 CdCl2(NH3)6 - CdCl2(NH3)6 = + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3 - log_k -4.7524 - -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 + CdCl2(NH3)6 = Cd+2 + 2 Cl- + 6 NH3 + log_k -4.7524 + -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 # Enthalpy of formation: -995.376 kJ/mol - -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000 + -analytic -1.3662e+2 -1.5941e-2 5.8572e+2 5.4415e+1 9.9937e+0 # -Range: 0-200 CdCl2:H2O - CdCl2:H2O = + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl- - log_k -1.6747 - -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O + CdCl2:H2O = Cd+2 + H2O + 2 Cl- + log_k -1.6747 + -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O # Enthalpy of formation: -688.446 kJ/mol - -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000 + -analytic -4.1097e+1 -2.4685e-2 5.2687e+2 1.8188e+1 8.9615e+0 # -Range: 0-200 CdCr2O4 - CdCr2O4 +8.0000 H+ = + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 14.9969 - -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 + CdCr2O4 + 8 H+ = Cd+2 + 2 Cr+3 + 4 H2O + log_k 14.9969 + -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 # Enthalpy of formation: -344.3 kcal/mol - -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002 + -analytic -1.7446e+2 -9.1086e-3 1.9223e+4 5.1605e+1 3.265e+2 # -Range: 0-200 CdF2 - CdF2 = + 1.0000 Cd++ + 2.0000 F- - log_k -1.1464 - -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 + CdF2 = Cd+2 + 2 F- + log_k -1.1464 + -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 # Enthalpy of formation: -700.529 kJ/mol - -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001 + -analytic -3.0654e+1 -2.479e-2 1.7893e+3 1.2482e+1 3.0395e+1 # -Range: 0-200 CdI2 - CdI2 = + 1.0000 Cd++ + 2.0000 I- - log_k -3.4825 - -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 + CdI2 = Cd+2 + 2 I- + log_k -3.4825 + -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 # Enthalpy of formation: -203.419 kJ/mol - -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001 + -analytic -1.5446e+1 -2.4758e-2 -1.6422e+3 1.0041e+1 -2.7882e+1 # -Range: 0-200 CdS - CdS +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HS- - log_k -15.9095 - -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS + CdS + H+ = Cd+2 + HS- + log_k -15.9095 + -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS # Enthalpy of formation: -162.151 kJ/mol - -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001 + -analytic -2.9492e+1 -1.5181e-2 -3.4695e+3 1.2019e+1 -5.8907e+1 # -Range: 0-200 CdSO4 - CdSO4 = + 1.0000 Cd++ + 1.0000 SO4-- - log_k -0.1061 - -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1061 + -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 # Enthalpy of formation: -933.369 kJ/mol - -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001 + -analytic 7.7104e+0 -1.7161e-2 8.7067e+2 -2.2763e+0 1.4783e+1 # -Range: 0-200 CdSO4:2.667H2O - CdSO4:2.667H2O = + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O - log_k -1.8015 - -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O + CdSO4:2.667H2O = Cd+2 + SO4-2 + 2.667 H2O + log_k -1.8015 + -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O # Enthalpy of formation: -1729.3 kJ/mol - -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001 + -analytic -5.0331e+1 -1.4983e-2 2.0271e+3 1.8665e+1 3.444e+1 # -Range: 0-200 CdSO4:H2O - CdSO4:H2O = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4-- - log_k -1.6529 - -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O + CdSO4:H2O = Cd+2 + H2O + SO4-2 + log_k -1.6529 + -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O # Enthalpy of formation: -1239.68 kJ/mol - -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001 + -analytic -1.7142e+1 -1.7295e-2 9.9184e+2 6.9943e+0 1.6849e+1 # -Range: 0-200 CdSeO3 - CdSeO3 = + 1.0000 Cd++ + 1.0000 SeO3-- - log_k -8.8086 - -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 + CdSeO3 = Cd+2 + SeO3-2 + log_k -8.8086 + -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 # Enthalpy of formation: -575.169 kJ/mol - -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001 + -analytic 7.1762e+0 -1.8892e-2 -1.468e+3 -2.1984e+0 -2.4932e+1 # -Range: 0-200 CdSeO4 - CdSeO4 = + 1.0000 Cd++ + 1.0000 SeO4-- - log_k -2.2132 - -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 + CdSeO4 = Cd+2 + SeO4-2 + log_k -2.2132 + -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 # Enthalpy of formation: -633.063 kJ/mol - -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001 + -analytic -4.9901e+0 -1.9755e-2 7.3162e+2 2.5063e+0 1.2426e+1 # -Range: 0-200 CdSiO3 - CdSiO3 +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2 - log_k 7.5136 - -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 + CdSiO3 + 2 H+ = Cd+2 + H2O + SiO2 + log_k 7.5136 + -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 # Enthalpy of formation: -1189.09 kJ/mol - -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001 + -analytic 2.6419e+2 6.2488e-2 -5.3518e+3 -1.0401e+2 -9.0973e+1 # -Range: 0-200 Ce - Ce +3.0000 H+ +0.7500 O2 = + 1.0000 Ce+++ + 1.5000 H2O - log_k 182.9563 - -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce + Ce + 3 H+ + 0.75 O2 = Ce+3 + 1.5 H2O + log_k 182.9563 + -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce # Enthalpy of formation: 0 kJ/mol - -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002 + -analytic -5.1017e+1 -2.6149e-2 5.8511e+4 1.8382e+1 9.1302e+2 # -Range: 0-300 Ce(OH)3 - Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O - log_k 19.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 + Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O + log_k 19.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 # Enthalpy of formation: 0 kcal/mol Ce(OH)3(am) - Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O - log_k 21.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) + Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O + log_k 21.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) # Enthalpy of formation: 0 kcal/mol Ce2(CO3)3:8H2O - Ce2(CO3)3:8H2O +3.0000 H+ = + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O - log_k -4.1136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O + Ce2(CO3)3:8H2O + 3 H+ = 2 Ce+3 + 3 HCO3- + 8 H2O + log_k -4.1136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O # Enthalpy of formation: 0 kcal/mol Ce2O3 - Ce2O3 +6.0000 H+ = + 2.0000 Ce+++ + 3.0000 H2O - log_k 62.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 + Ce2O3 + 6 H+ = 2 Ce+3 + 3 H2O + log_k 62.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 # Enthalpy of formation: 0 kcal/mol Ce3(PO4)4 - Ce3(PO4)4 +4.0000 H+ = + 3.0000 Ce++++ + 4.0000 HPO4-- - log_k -40.8127 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 + Ce3(PO4)4 + 4 H+ = 3 Ce+4 + 4 HPO4-2 + log_k -40.8127 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 # Enthalpy of formation: 0 kcal/mol CeF3:.5H2O - CeF3:.5H2O = + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F- - log_k -18.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O + CeF3:.5H2O = 0.5 H2O + Ce+3 + 3 F- + log_k -18.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O # Enthalpy of formation: 0 kcal/mol CeO2 - CeO2 +4.0000 H+ = + 1.0000 Ce++++ + 2.0000 H2O - log_k -8.1600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 + CeO2 + 4 H+ = Ce+4 + 2 H2O + log_k -8.16 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 # Enthalpy of formation: 0 kcal/mol CePO4:10H2O - CePO4:10H2O +1.0000 H+ = + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O + CePO4:10H2O + H+ = Ce+3 + HPO4-2 + 10 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O # Enthalpy of formation: 0 kcal/mol Celadonite - KMgAlSi4O10(OH)2 +6.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 - log_k 7.4575 - -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite # Enthalpy of formation: -1394.9 kcal/mol - -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006 + -analytic -3.3097e+1 1.7989e-2 1.8919e+4 -2.1219e+0 -2.0588e+6 # -Range: 0-300 Celestite - SrSO4 = + 1.0000 SO4-- + 1.0000 Sr++ - log_k -5.6771 - -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite + SrSO4 = SO4-2 + Sr+2 + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite # Enthalpy of formation: -347.3 kcal/mol - -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 + -analytic -1.9063e+2 -7.4552e-2 3.905e+3 7.8416e+1 6.0991e+1 # -Range: 0-300 Cerussite - PbCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Pb++ - log_k -3.2091 - -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite + PbCO3 + H+ = HCO3- + Pb+2 + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite # Enthalpy of formation: -168 kcal/mol - -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 + -analytic -1.2887e+2 -4.4372e-2 2.2336e+3 5.3091e+1 3.4891e+1 # -Range: 0-300 Chalcanthite - CuSO4:5H2O = + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O - log_k -2.6215 - -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite # Enthalpy of formation: -2279.68 kJ/mol - -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001 + -analytic -1.1262e+2 -1.5544e-2 3.6176e+3 4.142e+1 6.1471e+1 # -Range: 0-200 Chalcedony - SiO2 = + 1.0000 SiO2 - log_k -3.7281 - -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony # Enthalpy of formation: -217.282 kcal/mol - -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005 + -analytic -9.0068e+0 9.3241e-3 4.0535e+3 -1.083e+0 -7.5077e+5 # -Range: 0-300 Chalcocite - Cu2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Cu+ - log_k -34.7342 - -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite # Enthalpy of formation: -19 kcal/mol - -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002 + -analytic -1.3703e+2 -4.0727e-2 -7.1694e+3 5.5963e+1 -1.1183e+2 # -Range: 0-300 Chalcocyanite - CuSO4 = + 1.0000 Cu++ + 1.0000 SO4-- - log_k 2.9239 - -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite # Enthalpy of formation: -771.4 kJ/mol - -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001 + -analytic 5.8173e+0 -1.6933e-2 2.0097e+3 -1.8583e+0 3.4126e+1 # -Range: 0-200 Chalcopyrite - CuFeS2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS- - log_k -32.5638 - -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite # Enthalpy of formation: -44.453 kcal/mol - -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001 + -analytic -3.1575e+2 -9.8947e-2 8.34e+2 1.2522e+2 1.3106e+1 # -Range: 0-300 Chamosite-7A - Fe2Al2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O - log_k 32.8416 - -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A + Fe2Al2SiO5(OH)4 + 10 H+ = SiO2 + 2 Al+3 + 2 Fe+2 + 7 H2O + log_k 32.8416 + -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A # Enthalpy of formation: -902.407 kcal/mol - -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002 + -analytic -2.5581e+2 -7.089e-2 2.4619e+4 9.1789e+1 3.8424e+2 # -Range: 0-300 Chlorargyrite - AgCl = + 1.0000 Ag+ + 1.0000 Cl- - log_k -9.7453 - -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite + AgCl = Ag+ + Cl- + log_k -9.7453 + -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite # Enthalpy of formation: -30.37 kcal/mol - -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001 + -analytic -9.6834e+1 -3.4624e-2 -1.182e+3 4.0962e+1 -1.8415e+1 # -Range: 0-300 Chloromagnesite - MgCl2 = + 1.0000 Mg++ + 2.0000 Cl- - log_k 21.8604 - -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite # Enthalpy of formation: -641.317 kJ/mol - -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002 + -analytic -2.364e+2 -8.2017e-2 1.348e+4 9.5963e+1 2.1042e+2 # -Range: 0-300 Chromite - FeCr2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 15.1685 - -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite # Enthalpy of formation: -1444.83 kJ/mol - -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002 + -analytic -1.906e+2 -2.5695e-2 1.9465e+4 5.9865e+1 3.0379e+2 # -Range: 0-300 Chrysocolla - CuSiH4O5 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O - log_k 6.2142 - -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla + CuSiH4O5 + 2 H+ = Cu+2 + SiO2 + 3 H2O + log_k 6.2142 + -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla # Enthalpy of formation: 0 kcal/mol Chrysotile - Mg3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O - log_k 31.1254 - -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile # Enthalpy of formation: -1043.12 kcal/mol - -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005 + -analytic -9.2462e+1 -1.1359e-2 1.8312e+4 2.9289e+1 -6.2342e+5 # -Range: 0-300 Cinnabar - HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ - log_k -38.9666 - -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar + HgS + H+ = HS- + Hg+2 + log_k -38.9666 + -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar # Enthalpy of formation: -12.75 kcal/mol - -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002 + -analytic -1.5413e+2 -4.6846e-2 -6.9806e+3 6.1639e+1 -1.0888e+2 # -Range: 0-300 Claudetite - As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- - log_k -19.7647 - -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite + As2O3 + 3 H2O = 2 H+ + 2 H2AsO3- + log_k -19.7647 + -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite # Enthalpy of formation: -654.444 kJ/mol - -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001 + -analytic -1.4164e+2 -6.3704e-2 -2.1679e+3 5.9856e+1 -3.3787e+1 # -Range: 0-300 Clausthalite - PbSe = + 1.0000 Pb++ + 1.0000 Se-- - log_k -36.2531 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite + PbSe = Pb+2 + Se-2 + log_k -36.2531 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite # Enthalpy of formation: -102.9 kJ/mol - -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002 + -analytic -2.6473e+1 -1.0666e-2 -8.554e+3 8.9226e+0 -1.3347e+2 # -Range: 0-300 Clinochalcomenite - CuSeO3:2H2O = + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -6.7873 - -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite + CuSeO3:2H2O = Cu+2 + SeO3-2 + 2 H2O + log_k -6.7873 + -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite # Enthalpy of formation: -235.066 kcal/mol - -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001 + -analytic -4.6465e+1 -1.8071e-2 2.0307e+3 1.5455e+1 3.4499e+1 # -Range: 0-200 Clinochlore-14A - Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O - log_k 67.2391 - -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A # Enthalpy of formation: -2116.96 kcal/mol - -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002 + -analytic -2.0441e+2 -6.2268e-2 3.5388e+4 6.9239e+1 5.5225e+2 # -Range: 0-300 Clinochlore-7A - Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O - log_k 70.6124 - -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A # Enthalpy of formation: -2113.2 kcal/mol - -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002 + -analytic -2.1644e+2 -6.4187e-2 3.6548e+4 7.4123e+1 5.7037e+2 # -Range: 0-300 Clinoptilolite # Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O - Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -9.7861 - -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite + Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.533O46.922H21.844 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O + log_k -9.7861 + -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite # Enthalpy of formation: -20587.8 kJ/mol - -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006 + -analytic -1.3213e+0 6.496e-2 5.063e+4 -4.612e+1 -7.4699e+6 # -Range: 0-300 Clinoptilolite-Ca - Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.0095 - -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O + log_k -7.0095 + -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca # Enthalpy of formation: -4919.84 kcal/mol - -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006 + -analytic -4.482e+1 5.3696e-2 5.4878e+4 -3.1459e+1 -7.5491e+6 # -Range: 0-300 Clinoptilolite-Cs - Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O - log_k -13.0578 - -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs + Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 14.533 SiO2 + 17.856 H2O + log_k -13.0578 + -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs # Enthalpy of formation: -4949.65 kcal/mol - -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006 + -analytic -8.4746e+0 7.1997e-2 4.9675e+4 -4.1406e+1 -8.0632e+6 # -Range: 0-300 Clinoptilolite-K - K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O - log_k -10.9485 - -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K # Enthalpy of formation: -4937.77 kcal/mol - -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006 + -analytic 1.1697e+1 6.948e-2 4.7718e+4 -4.7442e+1 -7.6907e+6 # -Range: 0-300 Clinoptilolite-NH4 - (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O - log_k -42.4791 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 14.533 SiO2 + 17.856 H2O + log_k -42.4791 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 # Enthalpy of formation: 0 kcal/mol Clinoptilolite-Na - Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.1363 - -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na + Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O + log_k -7.1363 + -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na # Enthalpy of formation: -4912.36 kcal/mol - -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006 + -analytic -3.4572e+1 6.8377e-2 5.1962e+4 -3.3426e+1 -7.5586e+6 # -Range: 0-300 Clinoptilolite-Sr - Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.1491 - -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr + Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O + log_k -7.1491 + -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr # Enthalpy of formation: -4925.1 kcal/mol - -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006 + -analytic 3.2274e+1 6.705e-2 5.088e+4 -5.9597e+1 -7.3876e+6 # -Range: 0-300 Clinoptilolite-dehy # Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 - Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 25.8490 - -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy + Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 + log_k 25.849 + -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy # Enthalpy of formation: -17210.2 kJ/mol - -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006 + -analytic -2.0505e+2 6.0155e-2 8.2682e+4 1.5333e+1 -9.1369e+6 # -Range: 0-300 Clinoptilolite-dehy-Ca - Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.6255 - -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca + Ca1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 + log_k 28.6255 + -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca # Enthalpy of formation: -4112.83 kcal/mol - -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006 + -analytic -1.2948e+2 6.5698e-2 8.0229e+4 -1.2812e+1 -8.832e+6 # -Range: 0-300 Clinoptilolite-dehy-Cs - Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2 - log_k 22.5771 - -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs + Cs3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 6.934 H2O + 14.533 SiO2 + log_k 22.5771 + -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs # Enthalpy of formation: -4140.93 kcal/mol - -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006 + -analytic -1.2852e+2 7.9047e-2 7.7262e+4 -1.0422e+1 -9.4504e+6 # -Range: 0-300 Clinoptilolite-dehy-K - K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2 - log_k 24.6865 - -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K + K3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 6.934 H2O + 14.533 SiO2 + log_k 24.6865 + -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K # Enthalpy of formation: -4129.76 kcal/mol - -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006 + -analytic -1.2241e+2 7.4761e-2 7.6067e+4 -1.1315e+1 -9.1389e+6 # -Range: 0-300 Clinoptilolite-dehy-NH4 - (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2 - log_k -6.8441 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36 + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 6.934 H2O + 14.533 SiO2 + log_k -6.8441 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 # Enthalpy of formation: 0 kcal/mol Clinoptilolite-dehy-Na - Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.4987 - -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na + Na3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 6.934 H2O + 14.533 SiO2 + log_k 28.4987 + -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na # Enthalpy of formation: -4104.98 kcal/mol - -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006 + -analytic -1.4386e+2 7.6846e-2 7.8723e+4 -5.9741e+0 -8.9159e+6 # -Range: 0-300 Clinoptilolite-dehy-Sr - Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.4859 - -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr + Sr1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 + log_k 28.4859 + -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr # Enthalpy of formation: -4117.92 kcal/mol - -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006 + -analytic -1.841e+2 6.0457e-2 8.3626e+4 6.4304e+0 -9.0962e+6 # -Range: 0-300 Clinoptilolite-hy-Ca # Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O - Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O - log_k -7.0108 - -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 18.579 H2O + log_k -7.0108 + -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca # Enthalpy of formation: -4971.44 kcal/mol - -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006 + -analytic 8.6833e+1 7.152e-2 4.6854e+4 -7.8023e+1 -7.09e+6 # -Range: 0-300 Clinoptilolite-hy-Cs # Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 - Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 - log_k -13.0621 - -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs + Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 13.164 H2O + 14.533 SiO2 + log_k -13.0621 + -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs # Enthalpy of formation: -4616.61 kcal/mol - -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006 + -analytic -2.3362e+1 7.4922e-2 5.4544e+4 -4.1092e+1 -8.3387e+6 # -Range: 0-300 Clinoptilolite-hy-K # K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 - K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 - log_k -10.9523 - -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K + K3.467Al3.45Fe.017Si14.533O36:7.499H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.433 H2O + 14.533 SiO2 + log_k -10.9523 + -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K # Enthalpy of formation: -4694.86 kcal/mol - -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006 + -analytic 1.6223e+1 7.3919e-2 5.0447e+4 -5.279e+1 -7.8484e+6 # -Range: 0-300 Clinoptilolite-hy-Na # Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O - Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O - log_k -7.1384 - -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na + Na3.467Al3.45Fe.017Si14.533O36:10.877H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.811 H2O + log_k -7.1384 + -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na # Enthalpy of formation: -4909.18 kcal/mol - -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006 + -analytic -8.4189e+0 7.2018e-2 5.0501e+4 -4.2851e+1 -7.4714e+6 # -Range: 0-300 Clinoptilolite-hy-Sr # Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O - Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O - log_k -7.1498 - -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr + Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 20.827 H2O + log_k -7.1498 + -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr # Enthalpy of formation: -5136.33 kcal/mol - -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006 + -analytic 1.0742e-1 5.9065e-2 4.9985e+4 -4.4648e+1 -7.3382e+6 # -Range: 0-300 Clinozoisite - Ca2Al3Si3O12(OH) +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 43.2569 - -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite # Enthalpy of formation: -1643.78 kcal/mol - -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005 + -analytic -2.869e+1 -3.7056e-2 2.277e+4 3.788e+0 -2.5834e+5 # -Range: 0-300 Co - Co +2.0000 H+ +0.5000 O2 = + 1.0000 Co++ + 1.0000 H2O - log_k 52.5307 - -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co # Enthalpy of formation: 0 kJ/mol - -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002 + -analytic -6.2703e+1 -2.0172e-2 1.8888e+4 2.3391e+1 2.9474e+2 # -Range: 0-300 Co(NO3)2 - Co(NO3)2 = + 1.0000 Co++ + 2.0000 NO3- - log_k 8.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 + Co(NO3)2 = Co+2 + 2 NO3- + log_k 8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 # Enthalpy of formation: 0 kcal/mol Co(OH)2 - Co(OH)2 +2.0000 H+ = + 1.0000 Co++ + 2.0000 H2O - log_k 12.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 + Co(OH)2 + 2 H+ = Co+2 + 2 H2O + log_k 12.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 # Enthalpy of formation: 0 kcal/mol Co2SiO4 - Co2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O - log_k 6.6808 - -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 # Enthalpy of formation: -353.011 kcal/mol - -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005 + -analytic -3.9978e+0 -3.7985e-3 5.1554e+3 -1.5033e+0 -1.61e+5 # -Range: 0-300 Co3(AsO4)2 - Co3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ - log_k 8.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 + Co3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Co+2 + log_k 8.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 # Enthalpy of formation: 0 kcal/mol Co3(PO4)2 - Co3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Co++ - log_k -10.0123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 + Co3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Co+2 + log_k -10.0123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 # Enthalpy of formation: 0 kcal/mol CoCl2 - CoCl2 = + 1.0000 Co++ + 2.0000 Cl- - log_k 8.2641 - -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 # Enthalpy of formation: -312.722 kJ/mol - -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002 + -analytic -2.2386e+2 -8.0936e-2 8.8631e+3 9.1528e+1 1.3837e+2 # -Range: 0-300 CoCl2:2H2O - CoCl2:2H2O = + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O - log_k 4.6661 - -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O # Enthalpy of formation: -923.206 kJ/mol - -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001 + -analytic -5.6411e+1 -2.339e-2 3.0519e+3 2.3361e+1 5.1845e+1 # -Range: 0-200 CoCl2:6H2O - CoCl2:6H2O = + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O - log_k 2.6033 - -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O # Enthalpy of formation: -2115.67 kJ/mol - -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001 + -analytic -1.5066e+2 -2.2132e-2 5.0591e+3 5.7743e+1 8.5962e+1 # -Range: 0-200 CoF2 - CoF2 = + 1.0000 Co++ + 2.0000 F- - log_k -5.1343 - -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 + CoF2 = Co+2 + 2 F- + log_k -5.1343 + -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 # Enthalpy of formation: -692.182 kJ/mol - -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002 + -analytic -2.5667e+2 -8.4071e-2 7.6256e+3 1.0143e+2 1.1907e+2 # -Range: 0-300 CoF3 - CoF3 = + 1.0000 Co+++ + 3.0000 F- - log_k -4.9558 - -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 + CoF3 = Co+3 + 3 F- + log_k -4.9558 + -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 # Enthalpy of formation: -193.8 kcal/mol - -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002 + -analytic -3.7854e+2 -1.2911e-1 1.3215e+4 1.4859e+2 2.0632e+2 # -Range: 0-300 CoFe2O4 - CoFe2O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 0.8729 - -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 # Enthalpy of formation: -272.466 kcal/mol - -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002 + -analytic -3.0149e+2 -7.9159e-2 1.5683e+4 1.1046e+2 2.448e+2 # -Range: 0-300 CoHPO4 - CoHPO4 = + 1.0000 Co++ + 1.0000 HPO4-- - log_k -6.7223 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 + CoHPO4 = Co+2 + HPO4-2 + log_k -6.7223 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 # Enthalpy of formation: 0 kcal/mol CoO - CoO +2.0000 H+ = + 1.0000 Co++ + 1.0000 H2O - log_k 13.5553 - -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO # Enthalpy of formation: -237.946 kJ/mol - -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002 + -analytic -8.4424e+1 -1.9457e-2 7.8616e+3 3.1281e+1 1.227e+2 # -Range: 0-300 CoS - CoS +1.0000 H+ = + 1.0000 Co++ + 1.0000 HS- - log_k -7.3740 - -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS + CoS + H+ = Co+2 + HS- + log_k -7.374 + -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS # Enthalpy of formation: -20.182 kcal/mol - -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001 + -analytic -1.5128e+2 -4.8484e-2 2.9553e+3 5.9983e+1 4.6158e+1 # -Range: 0-300 CoSO4 - CoSO4 = + 1.0000 Co++ + 1.0000 SO4-- - log_k 2.8996 - -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 # Enthalpy of formation: -887.964 kJ/mol - -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002 + -analytic -1.9907e+2 -7.789e-2 7.7193e+3 8.0525e+1 1.2051e+2 # -Range: 0-300 CoSO4.3Co(OH)2 - CoSO4(Co(OH)2)3 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O - log_k 33.2193 - -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 + CoSO4(Co(OH)2)3 + 6 H+ = SO4-2 + 4 Co+2 + 6 H2O + log_k 33.2193 + -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 # Enthalpy of formation: -2477.85 kJ/mol - -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002 + -analytic -2.283e+2 -4.0197e-2 2.5937e+4 7.5367e+1 4.4053e+2 # -Range: 0-200 CoSO4:6H2O - CoSO4:6H2O = + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O - log_k -2.3512 - -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O # Enthalpy of formation: -2683.87 kJ/mol - -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002 + -analytic -2.5469e+2 -7.3092e-2 6.6767e+3 1.0172e+2 1.0426e+2 # -Range: 0-300 CoSO4:H2O - CoSO4:H2O = + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4-- - log_k -1.2111 - -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O # Enthalpy of formation: -287.032 kcal/mol - -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001 + -analytic -1.057e+1 -1.6196e-2 1.718e+3 3.4e+0 2.9178e+1 # -Range: 0-200 CoSeO3 - CoSeO3 = + 1.0000 Co++ + 1.0000 SeO3-- - log_k -7.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 + CoSeO3 = Co+2 + SeO3-2 + log_k -7.08 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 # Enthalpy of formation: 0 kcal/mol CoWO4 - CoWO4 = + 1.0000 Co++ + 1.0000 WO4-- - log_k -12.2779 - -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 + CoWO4 = Co+2 + WO4-2 + log_k -12.2779 + -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 # Enthalpy of formation: -274.256 kcal/mol - -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001 + -analytic -3.7731e+1 -2.4719e-2 -1.0347e+3 1.4663e+1 -1.7558e+1 # -Range: 0-200 Coesite - SiO2 = + 1.0000 SiO2 - log_k -3.1893 - -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite # Enthalpy of formation: -216.614 kcal/mol - -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005 + -analytic -9.7312e+0 9.1773e-3 4.2143e+3 -7.8065e-1 -7.4905e+5 # -Range: 0-300 Coffinite - USiO4 +4.0000 H+ = + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O - log_k -8.0530 - -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.053 + -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite # Enthalpy of formation: -1991.33 kJ/mol - -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001 + -analytic 2.3126e+2 6.2389e-2 -4.6189e+3 -9.7976e+1 -7.8517e+1 # -Range: 0-200 Colemanite - Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O = + 2.0000 Ca++ + 6.0000 B(OH)3 - log_k 21.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite + Ca2B6O11:5H2O + 4 H+ + 2 H2O = 2 Ca+2 + 6 B(OH)3 + log_k 21.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite # Enthalpy of formation: 0 kcal/mol Cordierite_anhyd - Mg2Al4Si5O18 +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O - log_k 52.3035 - -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd # Enthalpy of formation: -2183.2 kcal/mol - -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006 + -analytic 2.6562e+0 -2.3801e-2 3.5192e+4 -1.9911e+1 -1.0894e+6 # -Range: 0-300 Cordierite_hydr - Mg2Al4Si5O18:H2O +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O - log_k 49.8235 - -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr # Enthalpy of formation: -2255.68 kcal/mol - -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006 + -analytic -1.2985e+2 -4.1335e-2 4.1566e+4 2.7892e+1 -1.4819e+6 # -Range: 0-300 Corkite - PbFe3(PO4)(SO4)(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -9.7951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite + PbFe3(PO4)(SO4)(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.7951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite # Enthalpy of formation: 0 kcal/mol Corundum - Al2O3 +6.0000 H+ = + 2.0000 Al+++ + 3.0000 H2O - log_k 18.3121 - -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum # Enthalpy of formation: -400.5 kcal/mol - -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002 + -analytic -1.4278e+2 -7.8519e-2 1.3776e+4 5.5881e+1 2.1501e+2 # -Range: 0-300 Cotunnite - PbCl2 = + 1.0000 Pb++ + 2.0000 Cl- - log_k -4.8406 - -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite + PbCl2 = Pb+2 + 2 Cl- + log_k -4.8406 + -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite # Enthalpy of formation: -359.383 kJ/mol - -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001 + -analytic 1.9624e+1 -1.9161e-2 -3.4686e+3 -2.8806e+0 -5.8909e+1 # -Range: 0-200 Covellite - CuS +1.0000 H+ = + 1.0000 Cu++ + 1.0000 HS- - log_k -22.8310 - -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.831 + -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite # Enthalpy of formation: -12.5 kcal/mol - -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001 + -analytic -1.6068e+2 -4.904e-2 -1.4234e+3 6.3536e+1 -2.2164e+1 # -Range: 0-300 Cr - Cr +3.0000 H+ +0.7500 O2 = + 1.0000 Cr+++ + 1.5000 H2O - log_k 98.6784 - -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr # Enthalpy of formation: 0 kJ/mol - -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002 + -analytic -2.2488e+1 -5.5886e-3 3.4288e+4 3.1585e+0 5.3503e+2 # -Range: 0-300 CrCl3 - CrCl3 = + 1.0000 Cr+++ + 3.0000 Cl- - log_k 17.9728 - -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 # Enthalpy of formation: -556.5 kJ/mol - -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002 + -analytic -2.6348e+2 -9.5339e-2 1.4785e+4 1.0517e+2 2.3079e+2 # -Range: 0-300 CrF3 - CrF3 = + 1.0000 Cr+++ + 3.0000 F- - log_k -8.5713 - -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 + CrF3 = Cr+3 + 3 F- + log_k -8.5713 + -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 # Enthalpy of formation: -277.008 kcal/mol - -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002 + -analytic -3.2175e+2 -1.0279e-1 1.1394e+4 1.2348e+2 1.7789e+2 # -Range: 0-300 CrF4 - CrF4 +2.0000 H2O = + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+ - log_k -12.3132 - -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 + CrF4 + 2 H2O = 0.5 Cr+2 + 0.5 CrO4-2 + 4 F- + 4 H+ + log_k -12.3132 + -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 # Enthalpy of formation: -298 kcal/mol - -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001 + -analytic 4.3136e+1 -4.3783e-2 -3.6809e+3 -1.2153e+1 -6.2521e+1 # -Range: 0-200 CrI3 - CrI3 = + 1.0000 Cr+++ + 3.0000 I- - log_k 25.6112 - -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 + CrI3 = Cr+3 + 3 I- + log_k 25.6112 + -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 # Enthalpy of formation: -49 kcal/mol - -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000 + -analytic 4.9232e+0 -2.5164e-2 8.4026e+3 0e+0 0e+0 # -Range: 0-200 CrO2 - CrO2 = + 0.5000 Cr++ + 0.5000 CrO4-- - log_k -19.1332 - -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 # Enthalpy of formation: -143 kcal/mol - -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001 + -analytic 2.7763e+0 -7.7698e-3 -5.2893e+3 -7.497e-1 -8.9821e+1 # -Range: 0-200 CrO3 - CrO3 +1.0000 H2O = + 1.0000 CrO4-- + 2.0000 H+ - log_k -3.5221 - -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 # Enthalpy of formation: -140.9 kcal/mol - -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001 + -analytic -1.3262e+2 -6.1411e-2 2.2083e+3 5.6564e+1 3.4497e+1 # -Range: 0-300 CrS - CrS +1.0000 H+ = + 1.0000 Cr++ + 1.0000 HS- - log_k -0.6304 - -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS # Enthalpy of formation: -31.9 kcal/mol - -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001 + -analytic -1.1134e+2 -3.5954e-2 3.8744e+3 4.3815e+1 6.049e+1 # -Range: 0-300 Cristobalite(alpha) - SiO2 = + 1.0000 SiO2 - log_k -3.4488 - -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) # Enthalpy of formation: -216.755 kcal/mol - -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005 + -analytic -1.1936e+1 9.052e-3 4.3701e+3 -1.1464e-1 -7.6568e+5 # -Range: 0-300 Cristobalite(beta) - SiO2 = + 1.0000 SiO2 - log_k -3.0053 - -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) # Enthalpy of formation: -215.675 kcal/mol - -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005 + -analytic -4.7414e+0 9.7567e-3 3.8831e+3 -2.583e+0 -6.9636e+5 # -Range: 0-300 Crocoite - PbCrO4 = + 1.0000 CrO4-- + 1.0000 Pb++ - log_k -12.7177 - -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite + PbCrO4 = CrO4-2 + Pb+2 + log_k -12.7177 + -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite # Enthalpy of formation: -222 kcal/mol - -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001 + -analytic 3.0842e+1 -1.443e-2 -5.0292e+3 -9.0525e+0 -8.5414e+1 # -Range: 0-200 Cronstedtite-7A - Fe2Fe2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O - log_k 16.2603 - -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A # Enthalpy of formation: -697.413 kcal/mol - -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002 + -analytic -2.3783e+2 -7.1026e-2 1.7752e+4 8.7147e+1 2.7707e+2 # -Range: 0-300 Cs - Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ - log_k 72.5987 - -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs + Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+ + log_k 72.5987 + -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs # Enthalpy of formation: 0 kJ/mol - -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002 + -analytic -1.2875e+1 -7.3845e-3 2.1019e+4 6.9347e+0 3.2799e+2 # -Range: 0-300 Cs2NaAmCl6 - Cs2NaAmCl6 = + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl- - log_k 11.7089 - -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 + Cs2NaAmCl6 = Am+3 + Na+ + 2 Cs+ + 6 Cl- + log_k 11.7089 + -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 # Enthalpy of formation: -2315.8 kJ/mol - -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001 + -analytic 5.1683e+1 -5.034e-2 -2.3205e+3 -6.9536e+0 -3.9422e+1 # -Range: 0-200 Cs2U2O7 - Cs2U2O7 +6.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O - log_k 31.0263 - -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 + Cs2U2O7 + 6 H+ = 2 Cs+ + 2 UO2+2 + 3 H2O + log_k 31.0263 + -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 # Enthalpy of formation: -3220 kJ/mol - -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005 + -analytic -5.1436e+1 -7.4096e-3 1.2524e+4 1.7827e+1 -1.2899e+5 # -Range: 0-300 Cs2U4O12 - Cs2U4O12 +8.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O - log_k 18.9460 - -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 + Cs2U4O12 + 8 H+ = 2 Cs+ + 2 UO2+ + 2 UO2+2 + 4 H2O + log_k 18.946 + -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 # Enthalpy of formation: -5571.8 kJ/mol - -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004 + -analytic -3.3411e+1 3.6196e-3 1.0508e+4 6.5823e+0 -2.3403e+4 # -Range: 0-300 Cs2UO4 - Cs2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O - log_k 35.8930 - -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 + Cs2UO4 + 4 H+ = UO2+2 + 2 Cs+ + 2 H2O + log_k 35.893 + -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 # Enthalpy of formation: -1928 kJ/mol - -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002 + -analytic -3.095e+1 -3.565e-3 1.069e+4 1.2949e+1 1.6682e+2 # -Range: 0-300 Cu - Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O - log_k 31.5118 - -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu # Enthalpy of formation: 0 kcal/mol - -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002 + -analytic -7.0719e+1 -2.03e-2 1.2802e+4 2.6401e+1 1.9979e+2 # -Range: 0-300 Cu3(PO4)2 - Cu3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ - log_k -12.2247 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 + Cu3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cu+2 + log_k -12.2247 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 # Enthalpy of formation: 0 kcal/mol Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O - log_k -10.4763 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O + 2 H+ = 2 HPO4-2 + 3 Cu+2 + 3 H2O + log_k -10.4763 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O # Enthalpy of formation: 0 kcal/mol CuCl2 - CuCl2 = + 1.0000 Cu++ + 2.0000 Cl- - log_k 3.7308 - -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 # Enthalpy of formation: -219.874 kJ/mol - -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001 + -analytic -1.7803e+1 -2.4432e-2 1.5729e+3 9.5104e+0 2.6716e+1 # -Range: 0-200 CuCr2O4 - CuCr2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 16.2174 - -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 # Enthalpy of formation: -307.331 kcal/mol - -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002 + -analytic -1.8199e+2 -1.0254e-2 2.0123e+4 5.4062e+1 3.4178e+2 # -Range: 0-200 CuF - CuF = + 1.0000 Cu+ + 1.0000 F- - log_k 7.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF + CuF = Cu+ + F- + log_k 7.08 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF # Enthalpy of formation: 0 kcal/mol CuF2 - CuF2 = + 1.0000 Cu++ + 2.0000 F- - log_k -0.6200 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 + CuF2 = Cu+2 + 2 F- + log_k -0.62 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 # Enthalpy of formation: 0 kcal/mol CuF2:2H2O - CuF2:2H2O = + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O - log_k -4.5500 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O # Enthalpy of formation: 0 kcal/mol CuSeO3 - CuSeO3 = + 1.0000 Cu++ + 1.0000 SeO3-- - log_k -7.6767 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 + CuSeO3 = Cu+2 + SeO3-2 + log_k -7.6767 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 # Enthalpy of formation: 0 kcal/mol Cuprite - Cu2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Cu+ - log_k -1.9031 - -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite # Enthalpy of formation: -40.83 kcal/mol - -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001 + -analytic -8.624e+1 -1.1445e-2 1.7851e+3 3.3041e+1 2.788e+1 # -Range: 0-300 Daphnite-14A - Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O - log_k 52.2821 - -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A # Enthalpy of formation: -1693.04 kcal/mol - -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002 + -analytic -1.5261e+2 -6.1392e-2 2.8283e+4 5.1788e+1 4.4137e+2 # -Range: 0-300 Daphnite-7A - Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O - log_k 55.6554 - -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A # Enthalpy of formation: -1689.51 kcal/mol - -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002 + -analytic -1.643e+2 -6.316e-2 2.9499e+4 5.6442e+1 4.6035e+2 # -Range: 0-300 Dawsonite - NaAlCO3(OH)2 +3.0000 H+ = + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O - log_k 4.3464 - -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite # Enthalpy of formation: -1963.96 kJ/mol - -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002 + -analytic -1.1393e+2 -2.3487e-2 7.1758e+3 4.09e+1 1.2189e+2 # -Range: 0-200 Delafossite - CuFeO2 +4.0000 H+ = + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O - log_k -6.4172 - -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite # Enthalpy of formation: -126.904 kcal/mol - -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001 + -analytic -1.5275e+2 -3.5478e-2 5.1404e+3 5.6437e+1 8.0255e+1 # -Range: 0-300 Diaspore - AlHO2 +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O - log_k 7.1603 - -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore # Enthalpy of formation: -238.924 kcal/mol - -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002 + -analytic -1.2618e+2 -3.1671e-2 8.8737e+3 4.5669e+1 1.385e+2 # -Range: 0-300 Dicalcium_silicate - Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O - log_k 37.1725 - -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate # Enthalpy of formation: -2317.9 kJ/mol - -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005 + -analytic -5.9723e+1 -1.3682e-2 1.5461e+4 2.1547e+1 -3.7732e+5 # -Range: 0-300 Diopside - CaMgSi2O6 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2 - log_k 20.9643 - -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside # Enthalpy of formation: -765.378 kcal/mol - -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005 + -analytic 7.124e+1 1.5514e-2 8.1437e+3 -3.0672e+1 -5.688e+5 # -Range: 0-300 Dioptase - CuSiO2(OH)2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O - log_k 6.0773 - -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase # Enthalpy of formation: -1358.47 kJ/mol - -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001 + -analytic 2.3913e+2 6.2669e-2 -5.403e+3 -9.442e+1 -9.1834e+1 # -Range: 0-200 Dolomite - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite # Enthalpy of formation: -556.631 kcal/mol - -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002 + -analytic -3.1782e+2 -9.8179e-2 1.0845e+4 1.2657e+2 1.6932e+2 # -Range: 0-300 Dolomite-dis - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 4.0579 - -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis # Enthalpy of formation: -553.704 kcal/mol - -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002 + -analytic -3.1706e+2 -9.7886e-2 1.1442e+4 1.2604e+2 1.7864e+2 # -Range: 0-300 Dolomite-ord - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord # Enthalpy of formation: -556.631 kcal/mol - -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002 + -analytic -3.1654e+2 -9.7902e-2 1.0805e+4 1.2607e+2 1.687e+2 # -Range: 0-300 Downeyite - SeO2 +1.0000 H2O = + 1.0000 SeO3-- + 2.0000 H+ - log_k -6.7503 - -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite + SeO2 + H2O = SeO3-2 + 2 H+ + log_k -6.7503 + -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite # Enthalpy of formation: -53.8 kcal/mol - -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001 + -analytic -1.2868e+2 -6.1183e-2 1.5802e+3 5.449e+1 2.4696e+1 # -Range: 0-300 Dy - Dy +3.0000 H+ +0.7500 O2 = + 1.0000 Dy+++ + 1.5000 H2O - log_k 180.8306 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy + Dy + 3 H+ + 0.75 O2 = Dy+3 + 1.5 H2O + log_k 180.8306 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy # Enthalpy of formation: 0 kJ/mol - -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002 + -analytic -6.8317e+1 -2.8321e-2 5.8927e+4 2.4211e+1 9.1953e+2 # -Range: 0-300 Dy(OH)3 - Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O - log_k 15.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 + Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O + log_k 15.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 # Enthalpy of formation: 0 kcal/mol Dy(OH)3(am) - Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O - log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) + Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) # Enthalpy of formation: 0 kcal/mol Dy2(CO3)3 - Dy2(CO3)3 +3.0000 H+ = + 2.0000 Dy+++ + 3.0000 HCO3- - log_k -3.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 + Dy2(CO3)3 + 3 H+ = 2 Dy+3 + 3 HCO3- + log_k -3.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 # Enthalpy of formation: 0 kcal/mol Dy2O3 - Dy2O3 +6.0000 H+ = + 2.0000 Dy+++ + 3.0000 H2O - log_k 47.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 + Dy2O3 + 6 H+ = 2 Dy+3 + 3 H2O + log_k 47 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 # Enthalpy of formation: 0 kcal/mol DyF3:.5H2O - DyF3:.5H2O = + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F- - log_k -16.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O + DyF3:.5H2O = 0.5 H2O + Dy+3 + 3 F- + log_k -16.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O # Enthalpy of formation: 0 kcal/mol DyPO4:10H2O - DyPO4:10H2O +1.0000 H+ = + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O + DyPO4:10H2O + H+ = Dy+3 + HPO4-2 + 10 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O # Enthalpy of formation: 0 kcal/mol Enstatite - MgSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2 - log_k 11.3269 - -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite # Enthalpy of formation: -369.686 kcal/mol - -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005 + -analytic -4.9278e+1 -3.2832e-3 9.5205e+3 1.4437e+1 -5.4324e+5 # -Range: 0-300 Epidote - Ca2FeAl2Si3O12OH +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O - log_k 32.9296 - -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote # Enthalpy of formation: -1543.99 kcal/mol - -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005 + -analytic -2.6187e+1 -3.6436e-2 1.9351e+4 3.3671e+0 -3.0319e+5 # -Range: 0-300 Epidote-ord - FeCa2Al2(OH)(SiO4)3 +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O - log_k 32.9296 - -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord # Enthalpy of formation: -1544.02 kcal/mol - -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002 + -analytic 1.9379e+1 -3.287e-2 1.5692e+4 -1.1901e+1 2.4485e+2 # -Range: 0-300 Epsomite - MgSO4:7H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O - log_k -1.9623 - -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.9623 + -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite # Enthalpy of formation: 0 kcal/mol Er - Er +3.0000 H+ +0.7500 O2 = + 1.0000 Er+++ + 1.5000 H2O - log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er + Er + 3 H+ + 0.75 O2 = Er+3 + 1.5 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er # Enthalpy of formation: 0 kJ/mol - -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005 + -analytic -1.4459e+2 -3.8221e-2 6.4073e+4 5.1047e+1 -3.1503e+5 # -Range: 0-300 Er(OH)3 - Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O - log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 + Er(OH)3 + 3 H+ = Er+3 + 3 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 # Enthalpy of formation: 0 kcal/mol Er(OH)3(am) - Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) + Er(OH)3 + 3 H+ = Er+3 + 3 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) # Enthalpy of formation: 0 kcal/mol Er2(CO3)3 - Er2(CO3)3 +3.0000 H+ = + 2.0000 Er+++ + 3.0000 HCO3- - log_k -2.6136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 + Er2(CO3)3 + 3 H+ = 2 Er+3 + 3 HCO3- + log_k -2.6136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 # Enthalpy of formation: 0 kcal/mol Er2O3 - Er2O3 +6.0000 H+ = + 2.0000 Er+++ + 3.0000 H2O - log_k 42.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 + Er2O3 + 6 H+ = 2 Er+3 + 3 H2O + log_k 42.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 # Enthalpy of formation: 0 kcal/mol ErF3:.5H2O - ErF3:.5H2O = + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F- - log_k -16.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O + ErF3:.5H2O = 0.5 H2O + Er+3 + 3 F- + log_k -16.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O # Enthalpy of formation: 0 kcal/mol ErPO4:10H2O - ErPO4:10H2O +1.0000 H+ = + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O + ErPO4:10H2O + H+ = Er+3 + HPO4-2 + 10 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O # Enthalpy of formation: 0 kcal/mol Erythrite - Co3(AsO4)2:8H2O +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O - log_k 6.3930 - -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite + Co3(AsO4)2:8H2O + 4 H+ = 2 H2AsO4- + 3 Co+2 + 8 H2O + log_k 6.393 + -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite # Enthalpy of formation: 0 kcal/mol Eskolaite - Cr2O3 +2.0000 H2O +1.5000 O2 = + 2.0000 CrO4-- + 4.0000 H+ - log_k -9.1306 - -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite # Enthalpy of formation: -1139.74 kJ/mol - -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001 + -analytic -2.0411e+2 -1.2809e-1 2.2197e+3 9.1186e+1 3.4697e+1 # -Range: 0-300 Ettringite - Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+ = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O - log_k 62.5362 - -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite # Enthalpy of formation: -4193 kcal/mol - -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003 + -analytic -1.0576e+3 -1.1585e-1 5.958e+4 3.8585e+2 1.0121e+3 # -Range: 0-200 Eu - Eu +3.0000 H+ +0.7500 O2 = + 1.0000 Eu+++ + 1.5000 H2O - log_k 165.1443 - -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu # Enthalpy of formation: 0 kJ/mol - -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002 + -analytic -6.5749e+1 -2.8921e-2 5.4018e+4 2.3561e+1 8.4292e+2 # -Range: 0-300 Eu(IO3)3:2H2O - Eu(IO3)3:2H2O = + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3- - log_k -11.6999 - -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O + Eu(IO3)3:2H2O = Eu+3 + 2 H2O + 3 IO3- + log_k -11.6999 + -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O # Enthalpy of formation: -1861.99 kJ/mol - -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001 + -analytic -3.4616e+1 -1.9914e-2 -1.1966e+3 1.3276e+1 -2.0308e+1 # -Range: 0-200 Eu(NO3)3:6H2O - Eu(NO3)3:6H2O = + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O - log_k 1.3082 - -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O + Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O + log_k 1.3082 + -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O # Enthalpy of formation: -2956.11 kJ/mol - -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001 + -analytic -1.3205e+2 -2.0427e-2 3.9623e+3 5.0976e+1 6.7332e+1 # -Range: 0-200 Eu(OH)2.5Cl.5 - Eu(OH)2.5Cl.5 +2.5000 H+ = + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O - log_k 12.5546 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 + Eu(OH)2.5Cl.5 + 2.5 H+ = 0.5 Cl- + Eu+3 + 2.5 H2O + log_k 12.5546 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 # Enthalpy of formation: 0 kcal/mol Eu(OH)2Cl - Eu(OH)2Cl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O - log_k 8.7974 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl + Eu(OH)2Cl + 2 H+ = Cl- + Eu+3 + 2 H2O + log_k 8.7974 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl # Enthalpy of formation: 0 kcal/mol Eu(OH)3 - Eu(OH)3 +3.0000 H+ = + 1.0000 Eu+++ + 3.0000 H2O - log_k 15.3482 - -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 # Enthalpy of formation: -1336.04 kJ/mol - -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002 + -analytic -6.3077e+1 -6.1421e-3 8.7323e+3 2.0595e+1 1.4831e+2 # -Range: 0-200 Eu2(CO3)3:3H2O - Eu2(CO3)3:3H2O +3.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3- - log_k -5.8707 - -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O + Eu2(CO3)3:3H2O + 3 H+ = 2 Eu+3 + 3 H2O + 3 HCO3- + log_k -5.8707 + -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O # Enthalpy of formation: -4000.65 kJ/mol - -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002 + -analytic -1.4134e+2 -4.024e-2 9.5883e+3 4.6591e+1 1.6287e+2 # -Range: 0-200 Eu2(SO4)3:8H2O - Eu2(SO4)3:8H2O = + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O - log_k -10.8524 - -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O # Enthalpy of formation: -6139.77 kJ/mol - -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001 + -analytic -5.6582e+1 -3.8846e-2 3.3821e+3 1.8561e+1 5.7452e+1 # -Range: 0-200 Eu2O3(cubic) - Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O - log_k 51.7818 - -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) # Enthalpy of formation: -1661.96 kJ/mol - -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002 + -analytic -5.3469e+1 -1.2554e-2 2.1925e+4 1.4324e+1 3.7233e+2 # -Range: 0-200 Eu2O3(monoclinic) - Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O - log_k 53.3936 - -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) # Enthalpy of formation: -1650.88 kJ/mol - -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002 + -analytic -5.4022e+1 -1.2627e-2 2.2508e+4 1.4416e+1 3.8224e+2 # -Range: 0-200 Eu3O4 - Eu3O4 +8.0000 H+ = + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O - log_k 87.0369 - -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 # Enthalpy of formation: -2270.56 kJ/mol - -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002 + -analytic -1.1829e+2 -2.0354e-2 3.4981e+4 3.8007e+1 5.9407e+2 # -Range: 0-200 EuBr3 - EuBr3 = + 1.0000 Eu+++ + 3.0000 Br- - log_k 29.8934 - -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 + EuBr3 = Eu+3 + 3 Br- + log_k 29.8934 + -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 # Enthalpy of formation: -752.769 kJ/mol - -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002 + -analytic 6.0207e+1 -2.5234e-2 6.6823e+3 -1.8276e+1 1.1345e+2 # -Range: 0-200 EuCl2 - EuCl2 = + 1.0000 Eu++ + 2.0000 Cl- - log_k 5.9230 - -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.923 + -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 # Enthalpy of formation: -822.5 kJ/mol - -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001 + -analytic -2.5741e+1 -2.4956e-2 1.5713e+3 1.367e+1 2.6691e+1 # -Range: 0-200 EuCl3 - EuCl3 = + 1.0000 Eu+++ + 3.0000 Cl- - log_k 19.7149 - -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 # Enthalpy of formation: -935.803 kJ/mol - -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001 + -analytic 3.2865e+1 -3.1877e-2 4.9792e+3 -8.2294e+0 8.4542e+1 # -Range: 0-200 EuCl3:6H2O - EuCl3:6H2O = + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O - log_k 4.9090 - -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.909 + -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O # Enthalpy of formation: -2781.66 kJ/mol - -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001 + -analytic -1.0987e+2 -2.9851e-2 4.9991e+3 4.3198e+1 8.493e+1 # -Range: 0-200 EuF3:0.5H2O - EuF3:0.5H2O = + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F- - log_k -16.4847 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O + EuF3:0.5H2O = 0.5 H2O + Eu+3 + 3 F- + log_k -16.4847 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O # Enthalpy of formation: 0 kcal/mol EuO - EuO +2.0000 H+ = + 1.0000 Eu++ + 1.0000 H2O - log_k 37.4800 - -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO + EuO + 2 H+ = Eu+2 + H2O + log_k 37.48 + -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO # Enthalpy of formation: -592.245 kJ/mol - -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002 + -analytic -8.9517e+1 -1.7523e-2 1.4385e+4 3.3933e+1 2.2449e+2 # -Range: 0-300 EuOCl - EuOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O - log_k 15.6683 - -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl # Enthalpy of formation: -911.17 kJ/mol - -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002 + -analytic -7.7446e+0 -1.496e-2 6.6242e+3 2.2813e+0 1.1249e+2 # -Range: 0-200 EuOHCO3 - EuOHCO3 +2.0000 H+ = + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3- - log_k 2.5239 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 + EuOHCO3 + 2 H+ = Eu+3 + H2O + HCO3- + log_k 2.5239 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 # Enthalpy of formation: 0 kcal/mol EuPO4:10H2O - EuPO4:10H2O +1.0000 H+ = + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -12.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O + EuPO4:10H2O + H+ = Eu+3 + HPO4-2 + 10 H2O + log_k -12.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O # Enthalpy of formation: 0 kcal/mol EuS - EuS +1.0000 H+ = + 1.0000 Eu++ + 1.0000 HS- - log_k 14.9068 - -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS # Enthalpy of formation: -447.302 kJ/mol - -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001 + -analytic -4.1026e+1 -1.5582e-2 5.7842e+3 1.6639e+1 9.8238e+1 # -Range: 0-200 EuSO4 - EuSO4 = + 1.0000 Eu++ + 1.0000 SO4-- - log_k -8.8449 - -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 # Enthalpy of formation: -1471.08 kJ/mol - -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001 + -analytic 3.0262e-1 -1.7571e-2 -3.0392e+3 2.5356e+0 -5.161e+1 # -Range: 0-200 Eucryptite - LiAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O - log_k 13.6106 - -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite # Enthalpy of formation: -2124.41 kJ/mol - -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002 + -analytic -2.2213e+0 -8.2498e-3 6.4838e+3 -1.4183e+0 1.0117e+2 # -Range: 0-300 Fayalite - Fe2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O - log_k 19.1113 - -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite # Enthalpy of formation: -354.119 kcal/mol - -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004 + -analytic 1.3853e+1 -3.5501e-3 7.1496e+3 -6.871e+0 -6.331e+4 # -Range: 0-300 Fe - Fe +2.0000 H+ +0.5000 O2 = + 1.0000 Fe++ + 1.0000 H2O - log_k 59.0325 - -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe # Enthalpy of formation: 0 kcal/mol - -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002 + -analytic -6.2882e+1 -2.0379e-2 2.069e+4 2.3673e+1 3.2287e+2 # -Range: 0-300 Fe(OH)2 - Fe(OH)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 H2O - log_k 13.9045 - -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 # Enthalpy of formation: -568.525 kJ/mol - -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002 + -analytic -8.6666e+1 -1.844e-2 7.5723e+3 3.2597e+1 1.1818e+2 # -Range: 0-300 Fe(OH)3 - Fe(OH)3 +3.0000 H+ = + 1.0000 Fe+++ + 3.0000 H2O - log_k 5.6556 - -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 # Enthalpy of formation: -823.013 kJ/mol - -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002 + -analytic -1.3316e+2 -3.1284e-2 7.9753e+3 4.9052e+1 1.2449e+2 # -Range: 0-300 Fe2(SO4)3 - Fe2(SO4)3 = + 2.0000 Fe+++ + 3.0000 SO4-- - log_k 3.2058 - -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 # Enthalpy of formation: -2577.16 kJ/mol - -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002 + -analytic -5.8649e+2 -2.3718e-1 2.2736e+4 2.3601e+2 3.5495e+2 # -Range: 0-300 FeF2 - FeF2 = + 1.0000 Fe++ + 2.0000 F- - log_k -2.3817 - -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 + FeF2 = Fe+2 + 2 F- + log_k -2.3817 + -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 # Enthalpy of formation: -711.26 kJ/mol - -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002 + -analytic -2.5687e+2 -8.4091e-2 8.4262e+3 1.0154e+2 1.3156e+2 # -Range: 0-300 FeF3 - FeF3 = + 1.0000 Fe+++ + 3.0000 F- - log_k -19.2388 - -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 + FeF3 = Fe+3 + 3 F- + log_k -19.2388 + -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 # Enthalpy of formation: -249 kcal/mol - -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001 + -analytic -1.6215e+1 -3.745e-2 -1.8926e+3 5.8485e+0 -3.2134e+1 # -Range: 0-200 FeO - FeO +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O - log_k 13.5318 - -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO # Enthalpy of formation: -65.02 kcal/mol - -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002 + -analytic -7.875e+1 -1.8268e-2 7.6852e+3 2.9074e+1 1.1994e+2 # -Range: 0-300 FeSO4 - FeSO4 = + 1.0000 Fe++ + 1.0000 SO4-- - log_k 2.6565 - -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 # Enthalpy of formation: -928.771 kJ/mol - -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002 + -analytic -2.0794e+2 -7.6891e-2 7.8705e+3 8.3685e+1 1.2287e+2 # -Range: 0-300 FeV2O4 - FeV2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O - log_k 280.5528 - -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 + FeV2O4 + 8 H+ = Fe+2 + 2 V+3 + 4 H2O + log_k 280.5528 + -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 # Enthalpy of formation: -5.8 kcal/mol - -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003 + -analytic -1.6736e+2 -1.9398e-2 9.5736e+4 5.3582e+1 1.6258e+3 # -Range: 0-200 Ferrite-Ca - CaFe2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 21.5217 - -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca # Enthalpy of formation: -363.494 kcal/mol - -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002 + -analytic -2.8472e+2 -7.587e-2 2.0688e+4 1.0485e+2 3.2289e+2 # -Range: 0-300 Ferrite-Cu - CuFe2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 10.3160 - -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.316 + -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu # Enthalpy of formation: -965.178 kJ/mol - -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002 + -analytic -3.1271e+2 -7.9976e-2 1.8818e+4 1.1466e+2 2.9374e+2 # -Range: 0-300 Ferrite-Dicalcium - Ca2Fe2O5 +10.0000 H+ = + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O - log_k 56.8331 - -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium # Enthalpy of formation: -2139.26 kJ/mol - -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002 + -analytic -3.6277e+2 -9.5015e-2 3.3898e+4 1.3506e+2 5.2906e+2 # -Range: 0-300 Ferrite-Mg - MgFe2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 21.0551 - -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg # Enthalpy of formation: -1428.42 kJ/mol - -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002 + -analytic -2.8297e+2 -7.482e-2 2.1333e+4 1.0295e+2 3.3296e+2 # -Range: 0-300 Ferrite-Zn - ZnFe2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 11.7342 - -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn # Enthalpy of formation: -1169.29 kJ/mol - -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002 + -analytic -2.9809e+2 -7.7263e-2 1.9067e+4 1.0866e+2 2.9761e+2 # -Range: 0-300 Ferroselite - FeSe2 +0.5000 H2O = + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se-- - log_k -80.7998 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite + FeSe2 + 0.5 H2O = 0.25 O2 + Fe+3 + H+ + 2 Se-2 + log_k -80.7998 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite # Enthalpy of formation: -25 kcal/mol - -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002 + -analytic -7.2971e+1 -2.4992e-2 -1.6246e+4 2.186e+1 -2.5348e+2 # -Range: 0-300 Ferrosilite - FeSiO3 +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2 - log_k 7.4471 - -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite # Enthalpy of formation: -285.658 kcal/mol - -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005 + -analytic 9.0041e+0 3.7917e-3 5.1625e+3 -6.3009e+0 -3.9565e+5 # -Range: 0-300 Fluorapatite - Ca5(PO4)3F +3.0000 H+ = + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++ - log_k -24.9940 - -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite + Ca5(PO4)3F + 3 H+ = F- + 3 HPO4-2 + 5 Ca+2 + log_k -24.994 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite # Enthalpy of formation: -6836.12 kJ/mol - -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 + -analytic -9.3648e+2 -3.2688e-1 2.4398e+4 3.7461e+2 3.8098e+2 # -Range: 0-300 Fluorite - CaF2 = + 1.0000 Ca++ + 2.0000 F- - log_k -10.0370 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite + CaF2 = Ca+2 + 2 F- + log_k -10.037 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite # Enthalpy of formation: -293 kcal/mol - -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 + -analytic -2.5036e+2 -8.4183e-2 4.9525e+3 1.0054e+2 7.7353e+1 # -Range: 0-300 Forsterite - Mg2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++ - log_k 27.8626 - -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite # Enthalpy of formation: -520 kcal/mol - -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005 + -analytic -7.6195e+1 -1.4013e-2 1.4763e+4 2.509e+1 -3.0379e+5 # -Range: 0-300 Foshagite - Ca4Si3O9(OH)2:0.5H2O +8.0000 H+ = + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O - log_k 65.9210 - -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.921 + -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite # Enthalpy of formation: -1438.27 kcal/mol - -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005 + -analytic 2.9983e+1 5.5272e-3 2.3427e+4 -1.3879e+1 -8.9461e+5 # -Range: 0-300 Frankdicksonite - BaF2 = + 1.0000 Ba++ + 2.0000 F- - log_k -5.7600 - -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite + BaF2 = Ba+2 + 2 F- + log_k -5.76 + -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite # Enthalpy of formation: 0 kcal/mol Freboldite - CoSe = + 1.0000 Co++ + 1.0000 Se-- - log_k -24.3358 - -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite + CoSe = Co+2 + Se-2 + log_k -24.3358 + -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite # Enthalpy of formation: -15.295 kcal/mol - -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001 + -analytic -1.3763e+1 -1.6924e-3 -3.6938e+3 9.3574e-1 -6.2723e+1 # -Range: 0-200 Ga - Ga +3.0000 H+ +0.7500 O2 = + 1.0000 Ga+++ + 1.5000 H2O - log_k 92.3567 - -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga + Ga + 3 H+ + 0.75 O2 = Ga+3 + 1.5 H2O + log_k 92.3567 + -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga # Enthalpy of formation: 0 kJ/mol - -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004 + -analytic -1.3027e+2 -3.9539e-2 3.6027e+4 4.628e+1 -8.5461e+4 # -Range: 0-300 Galena - PbS +1.0000 H+ = + 1.0000 HS- + 1.0000 Pb++ - log_k -14.8544 - -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena + PbS + H+ = HS- + Pb+2 + log_k -14.8544 + -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena # Enthalpy of formation: -23.5 kcal/mol - -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001 + -analytic -1.2124e+2 -4.3477e-2 -1.6463e+3 5.0454e+1 -2.5654e+1 # -Range: 0-300 Gaylussite - CaNa2(CO3)2:5H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O - log_k 11.1641 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite + CaNa2(CO3)2:5H2O + 2 H+ = Ca+2 + 2 HCO3- + 2 Na+ + 5 H2O + log_k 11.1641 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite # Enthalpy of formation: 0 kcal/mol Gd - Gd +3.0000 H+ +0.7500 O2 = + 1.0000 Gd+++ + 1.5000 H2O - log_k 180.7573 - -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd # Enthalpy of formation: 0 kJ/mol - -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005 + -analytic -3.3949e+2 -6.5698e-2 7.4278e+4 1.2189e+2 -9.7055e+5 # -Range: 0-300 Gd(OH)3 - Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O - log_k 15.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 + Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O + log_k 15.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 # Enthalpy of formation: 0 kcal/mol Gd(OH)3(am) - Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O - log_k 17.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) + Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O + log_k 17.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) # Enthalpy of formation: 0 kcal/mol Gd2(CO3)3 - Gd2(CO3)3 +3.0000 H+ = + 2.0000 Gd+++ + 3.0000 HCO3- - log_k -3.7136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 + Gd2(CO3)3 + 3 H+ = 2 Gd+3 + 3 HCO3- + log_k -3.7136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 # Enthalpy of formation: 0 kcal/mol Gd2O3 - Gd2O3 +6.0000 H+ = + 2.0000 Gd+++ + 3.0000 H2O - log_k 53.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 + Gd2O3 + 6 H+ = 2 Gd+3 + 3 H2O + log_k 53.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 # Enthalpy of formation: 0 kcal/mol GdF3:.5H2O - GdF3:.5H2O = + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F- - log_k -16.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O + GdF3:.5H2O = 0.5 H2O + Gd+3 + 3 F- + log_k -16.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O # Enthalpy of formation: 0 kcal/mol GdPO4:10H2O - GdPO4:10H2O +1.0000 H+ = + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O + GdPO4:10H2O + H+ = Gd+3 + HPO4-2 + 10 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O # Enthalpy of formation: 0 kcal/mol Gehlenite - Ca2Al2SiO7 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O - log_k 56.2997 - -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite # Enthalpy of formation: -951.225 kcal/mol - -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002 + -analytic -2.1784e+2 -6.72e-2 2.9779e+4 7.8488e+1 4.6473e+2 # -Range: 0-300 Gibbsite - Al(OH)3 +3.0000 H+ = + 1.0000 Al+++ + 3.0000 H2O - log_k 7.7560 - -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.756 + -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite # Enthalpy of formation: -309.065 kcal/mol - -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002 + -analytic -1.1403e+2 -3.6453e-2 7.7236e+3 4.3134e+1 1.2055e+2 # -Range: 0-300 Gismondine - Ca2Al4Si4O16:9H2O +16.0000 H+ = + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O - log_k 41.7170 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine + Ca2Al4Si4O16:9H2O + 16 H+ = 2 Ca+2 + 4 Al+3 + 4 SiO2 + 17 H2O + log_k 41.717 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine # Enthalpy of formation: 0 kcal/mol Glauberite - Na2Ca(SO4)2 = + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4-- - log_k -5.4690 - -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite + Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 + log_k -5.469 + -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite # Enthalpy of formation: 0 kcal/mol Goethite - FeOOH +3.0000 H+ = + 1.0000 Fe+++ + 2.0000 H2O - log_k 0.5345 - -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite # Enthalpy of formation: -559.328 kJ/mol - -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001 + -analytic -6.0331e+1 -1.0847e-2 4.7759e+3 1.9429e+1 8.1122e+1 # -Range: 0-200 Greenalite - Fe3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O - log_k 22.6701 - -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite # Enthalpy of formation: -787.778 kcal/mol - -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005 + -analytic -1.4187e+1 -3.8377e-3 1.171e+4 1.6442e+0 -4.829e+5 # -Range: 0-300 Grossular - Ca3Al2(SiO4)3 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 51.9228 - -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular # Enthalpy of formation: -1582.74 kcal/mol - -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005 + -analytic 2.9389e+1 -2.2478e-2 2.0323e+4 -1.4624e+1 -2.5674e+5 # -Range: 0-300 Gypsum - CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O - log_k -4.4823 - -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum # Enthalpy of formation: -2022.69 kJ/mol - -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001 + -analytic -2.4417e+2 -8.3329e-2 5.5958e+3 9.9301e+1 8.7389e+1 # -Range: 0-300 Gyrolite - Ca2Si3O7(OH)2:1.5H2O +4.0000 H+ = + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O - log_k 22.9099 - -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite # Enthalpy of formation: -1176.55 kcal/mol - -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006 + -analytic -2.4416e+1 1.4646e-2 1.6181e+4 2.3723e+0 -1.5369e+6 # -Range: 0-300 HTcO4 - HTcO4 = + 1.0000 H+ + 1.0000 TcO4- - log_k 5.9566 - -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 + HTcO4 = H+ + TcO4- + log_k 5.9566 + -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 # Enthalpy of formation: -703.945 kJ/mol - -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001 + -analytic 3.0005e+1 7.6416e-3 -5.3546e+1 -1.0568e+1 -9.1953e-1 # -Range: 0-200 Haiweeite - Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+ = + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O - log_k -7.0413 - -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite + Ca(UO2)2(Si2O5)3:5H2O + 6 H+ = Ca+2 + 2 UO2+2 + 6 SiO2 + 8 H2O + log_k -7.0413 + -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite # Enthalpy of formation: 0 kcal/mol Halite - NaCl = + 1.0000 Cl- + 1.0000 Na+ - log_k 1.5855 - -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite # Enthalpy of formation: -98.26 kcal/mol - -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001 + -analytic -1.0163e+2 -3.4761e-2 2.2796e+3 4.2802e+1 3.5602e+1 # -Range: 0-300 Hatrurite - Ca3SiO5 +6.0000 H+ = + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O - log_k 73.4056 - -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite # Enthalpy of formation: -700.234 kcal/mol - -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004 + -analytic -4.5448e+1 -1.9998e-2 2.38e+4 1.8494e+1 -7.3385e+4 # -Range: 0-300 Hausmannite - Mn3O4 +8.0000 H+ = + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O - log_k 10.1598 - -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite # Enthalpy of formation: -1387.83 kJ/mol - -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002 + -analytic -2.06e+2 -2.2214e-2 2.016e+4 6.27e+1 3.1464e+2 # -Range: 0-300 Heazlewoodite - Ni3S2 +4.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++ - log_k 28.2477 - -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite # Enthalpy of formation: -203.012 kJ/mol - -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002 + -analytic -3.5439e+2 -1.174e-1 2.1811e+4 1.3919e+2 3.4044e+2 # -Range: 0-300 Hedenbergite - CaFe(SiO3)2 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2 - log_k 19.6060 - -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.606 + -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite # Enthalpy of formation: -678.276 kcal/mol - -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005 + -analytic -1.9473e+1 1.5288e-3 1.291e+4 2.1729e+0 -9.0058e+5 # -Range: 0-300 Hematite - Fe2O3 +6.0000 H+ = + 2.0000 Fe+++ + 3.0000 H2O - log_k 0.1086 - -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite # Enthalpy of formation: -197.72 kcal/mol - -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002 + -analytic -2.2015e+2 -6.029e-2 1.1812e+4 8.0253e+1 1.8438e+2 # -Range: 0-300 Hercynite - FeAl2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O - log_k 28.8484 - -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite # Enthalpy of formation: -1966.45 kJ/mol - -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002 + -analytic -3.1848e+2 -7.9501e-2 2.5892e+4 1.1483e+2 4.0412e+2 # -Range: 0-300 Herzenbergite - SnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sn++ - log_k -15.5786 - -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite + SnS + H+ = HS- + Sn+2 + log_k -15.5786 + -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite # Enthalpy of formation: -25.464 kcal/mol - -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001 + -analytic -1.3576e+2 -4.6594e-2 -1.1572e+3 5.574e+1 -1.8018e+1 # -Range: 0-300 Heulandite # Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O - Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O - log_k 3.3506 - -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite + Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O + 8.66 H+ = 0.065 Ba+2 + 0.132 K+ + 0.175 Sr+2 + 0.383 Na+ + 0.585 Ca+2 + 2.165 Al+3 + 6.835 SiO2 + 10.33 H2O + log_k 3.3506 + -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite # Enthalpy of formation: -10594.5 kJ/mol - -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006 + -analytic -1.8364e+1 2.7879e-2 2.8426e+4 -1.7427e+1 -3.4723e+6 # -Range: 0-300 Hexahydrite - MgSO4:6H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O - log_k -1.7268 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.7268 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite # Enthalpy of formation: 0 kcal/mol Hf(s) - Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O - log_k 189.9795 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf + Hf + 4 H+ + O2 = Hf+4 + 2 H2O + log_k 189.9795 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf # Enthalpy of formation: -0.003 kJ/mol HfB2 - HfB2 +2.7500 H+ +2.2500 H2O = + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4- - log_k 55.7691 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 + HfB2 + 2.75 H+ + 2.25 H2O = 0.75 B(OH)3 + Hf+4 + 1.25 BH4- + log_k 55.7691 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 # Enthalpy of formation: -78.6 kJ/mol HfBr2 - HfBr2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br- - log_k 114.9446 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 + HfBr2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Br- + log_k 114.9446 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 # Enthalpy of formation: -98 kJ/mol HfBr4 - HfBr4 = + 1.0000 Hf++++ + 4.0000 Br- - log_k 48.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 + HfBr4 = Hf+4 + 4 Br- + log_k 48.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 # Enthalpy of formation: -183.1 kJ/mol HfC - HfC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++ - log_k 215.0827 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfC + HfC + 3 H+ + 2 O2 = H2O + HCO3- + Hf+4 + log_k 215.0827 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfC # Enthalpy of formation: -54 kJ/mol HfCl2 - HfCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl- - log_k 109.1624 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 + HfCl2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Cl- + log_k 109.1624 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 # Enthalpy of formation: -125 kJ/mol HfCl4 - HfCl4 = + 1.0000 Hf++++ + 4.0000 Cl- - log_k 38.0919 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 + HfCl4 = Hf+4 + 4 Cl- + log_k 38.0919 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 # Enthalpy of formation: -236.7 kJ/mol HfF2 - HfF2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F- - log_k 81.7647 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 + HfF2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 F- + log_k 81.7647 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 # Enthalpy of formation: -235 kJ/mol HfF4 - HfF4 = + 1.0000 Hf++++ + 4.0000 F- - log_k -19.2307 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 + HfF4 = Hf+4 + 4 F- + log_k -19.2307 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 # Enthalpy of formation: -461.4 kJ/mol HfI2 - HfI2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I- - log_k 117.4971 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 + HfI2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 I- + log_k 117.4971 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 # Enthalpy of formation: -65 kJ/mol HfI4 - HfI4 = + 1.0000 Hf++++ + 4.0000 I- - log_k 54.1798 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 + HfI4 = Hf+4 + 4 I- + log_k 54.1798 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 # Enthalpy of formation: -118 kJ/mol HfN - HfN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3 - log_k 69.4646 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfN + HfN + 4 H+ + 0.25 O2 = 0.5 H2O + Hf+4 + NH3 + log_k 69.4646 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfN # Enthalpy of formation: -89.3 kJ/mol HfO2 - HfO2 +4.0000 H+ = + 1.0000 Hf++++ + 2.0000 H2O - log_k 1.1829 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 + HfO2 + 4 H+ = Hf+4 + 2 H2O + log_k 1.1829 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 # Enthalpy of formation: -267.1 kJ/mol HfS2 - HfS2 +2.0000 H+ = + 1.0000 Hf++++ + 2.0000 HS- - log_k -1.5845 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 + HfS2 + 2 H+ = Hf+4 + 2 HS- + log_k -1.5845 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 # Enthalpy of formation: -140 kJ/mol HfS3 - HfS3 +1.0000 H+ = + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2-- - log_k -18.9936 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 + HfS3 + H+ = HS- + Hf+4 + S2-2 + log_k -18.9936 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 # Enthalpy of formation: -149 kJ/mol Hg2SO4 - Hg2SO4 = + 1.0000 Hg2++ + 1.0000 SO4-- - log_k -6.1170 - -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 + Hg2SO4 = Hg2+2 + SO4-2 + log_k -6.117 + -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 # Enthalpy of formation: -743.09 kJ/mol - -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001 + -analytic -3.2342e+1 -1.9881e-2 1.6292e+3 1.0781e+1 2.7677e+1 # -Range: 0-200 Hg2SeO3 - Hg2SeO3 = + 1.0000 Hg2++ + 1.0000 SeO3-- - log_k -14.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 + Hg2SeO3 = Hg2+2 + SeO3-2 + log_k -14.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 # Enthalpy of formation: 0 kcal/mol HgSeO3 - HgSeO3 = + 1.0000 Hg++ + 1.0000 SeO3-- - log_k -13.8957 - -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 + HgSeO3 = Hg+2 + SeO3-2 + log_k -13.8957 + -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 # Enthalpy of formation: 0 kcal/mol Hillebrandite - Ca2SiO3(OH)2:0.17H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O - log_k 36.8190 - -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.819 + -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite # Enthalpy of formation: -637.404 kcal/mol - -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005 + -analytic -1.936e+1 -7.5176e-3 1.1947e+4 8.0558e+0 -1.4504e+5 # -Range: 0-300 Hinsdalite - Al3PPbSO8(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k 9.8218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite + Al3PPbSO8(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Al+3 + 6 H2O + log_k 9.8218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite # Enthalpy of formation: 0 kcal/mol Ho - Ho +3.0000 H+ +0.7500 O2 = + 1.0000 Ho+++ + 1.5000 H2O - log_k 182.8097 - -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho + Ho + 3 H+ + 0.75 O2 = Ho+3 + 1.5 H2O + log_k 182.8097 + -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho # Enthalpy of formation: 0 kJ/mol - -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002 + -analytic -6.5903e+1 -2.819e-2 5.937e+4 2.3421e+1 9.2643e+2 # -Range: 0-300 Ho(OH)3 - Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O - log_k 15.3852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 + Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O + log_k 15.3852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 # Enthalpy of formation: 0 kcal/mol Ho(OH)3(am) - Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O - log_k 17.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) + Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O + log_k 17.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) # Enthalpy of formation: 0 kcal/mol Ho2(CO3)3 - Ho2(CO3)3 +3.0000 H+ = + 2.0000 Ho+++ + 3.0000 HCO3- - log_k -2.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 + Ho2(CO3)3 + 3 H+ = 2 Ho+3 + 3 HCO3- + log_k -2.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 # Enthalpy of formation: 0 kcal/mol Ho2O3 - Ho2O3 +6.0000 H+ = + 2.0000 Ho+++ + 3.0000 H2O - log_k 47.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 + Ho2O3 + 6 H+ = 2 Ho+3 + 3 H2O + log_k 47.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 # Enthalpy of formation: 0 kcal/mol HoF3:.5H2O - HoF3:.5H2O = + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F- - log_k -16.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O + HoF3:.5H2O = 0.5 H2O + Ho+3 + 3 F- + log_k -16.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O # Enthalpy of formation: 0 kcal/mol HoPO4:10H2O - HoPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O + HoPO4:10H2O + H+ = HPO4-2 + Ho+3 + 10 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O # Enthalpy of formation: 0 kcal/mol Hopeite - Zn3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O - log_k -10.6563 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite + Zn3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 Zn+2 + 4 H2O + log_k -10.6563 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite # Enthalpy of formation: 0 kcal/mol Huntite - CaMg3(CO3)4 +4.0000 H+ = + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3- - log_k 10.3010 - -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.301 + -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite # Enthalpy of formation: -1082.6 kcal/mol - -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002 + -analytic -6.5e+2 -1.9671e-1 2.4815e+4 2.5688e+2 3.874e+2 # -Range: 0-300 Hydroboracite - MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3 - log_k 20.3631 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite + MgCaB6O11:6H2O + 4 H+ + H2O = Ca+2 + Mg+2 + 6 B(OH)3 + log_k 20.3631 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite # Enthalpy of formation: 0 kcal/mol Hydrocerussite - Pb3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++ - log_k 1.8477 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite + Pb3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Pb+2 + log_k 1.8477 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite # Enthalpy of formation: 0 kcal/mol Hydromagnesite - Mg5(CO3)4(OH)2:4H2O +6.0000 H+ = + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O - log_k 30.8539 - -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite # Enthalpy of formation: -1557.09 kcal/mol - -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002 + -analytic -7.9288e+2 -2.1448e-1 3.6749e+4 3.0888e+2 5.7367e+2 # -Range: 0-300 Hydrophilite - CaCl2 = + 1.0000 Ca++ + 2.0000 Cl- - log_k 11.7916 - -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite # Enthalpy of formation: -795.788 kJ/mol - -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002 + -analytic -2.2278e+2 -8.1414e-2 9.0298e+3 9.2349e+1 1.4097e+2 # -Range: 0-300 Hydroxylapatite - Ca5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++ - log_k -3.0746 - -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite # Enthalpy of formation: -6685.52 kJ/mol - -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002 + -analytic -8.5221e+2 -2.943e-1 2.8125e+4 3.4044e+2 4.3911e+2 # -Range: 0-300 Hydrozincite - Zn5(OH)6(CO3)2 +8.0000 H+ = + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O - log_k 30.3076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite + Zn5(OH)6(CO3)2 + 8 H+ = 2 HCO3- + 5 Zn+2 + 6 H2O + log_k 30.3076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite # Enthalpy of formation: 0 kcal/mol I2 - I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- - log_k -24.8084 - -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 + I2 + H2O = 0.5 O2 + 2 H+ + 2 I- + log_k -24.8084 + -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 # Enthalpy of formation: 0 kJ/mol - -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001 + -analytic -1.7135e+2 -6.281e-2 -4.7225e+3 7.3181e+1 -7.364e+1 # -Range: 0-300 Ice - H2O = + 1.0000 H2O - log_k 0.1387 - -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice # Enthalpy of formation: -69.93 kcal/mol - -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001 + -analytic -2.326e+1 4.7948e-4 7.7351e+2 8.3499e+0 1.3143e+1 # -Range: 0-200 Illite - K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O - log_k 9.0260 - -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 + 8 H+ = 0.25 Mg+2 + 0.6 K+ + 2.3 Al+3 + 3.5 SiO2 + 5 H2O + log_k 9.026 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite # Enthalpy of formation: -1394.71 kcal/mol - -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 + -analytic 2.6069e+1 -1.2553e-3 1.367e+4 -2.0232e+1 -1.1204e+6 # -Range: 0-300 Ilmenite - FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4 - log_k 0.9046 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite # Enthalpy of formation: -1236.65 kJ/mol In - In +3.0000 H+ +0.7500 O2 = + 1.0000 In+++ + 1.5000 H2O - log_k 81.6548 - -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In + In + 3 H+ + 0.75 O2 = In+3 + 1.5 H2O + log_k 81.6548 + -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In # Enthalpy of formation: 0 kJ/mol - -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004 + -analytic -1.1773e+2 -3.7657e-2 3.1802e+4 4.2438e+1 -9.6348e+4 # -Range: 0-300 Jadeite - NaAl(SiO3)2 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2 - log_k 8.3888 - -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite # Enthalpy of formation: -722.116 kcal/mol - -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005 + -analytic 1.5934e+0 5.0757e-3 9.5602e+3 -7.0164e+0 -8.4454e+5 # -Range: 0-300 Jarosite - KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -9.3706 - -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite # Enthalpy of formation: -894.79 kcal/mol - -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002 + -analytic -1.0813e+2 -5.0381e-2 9.6893e+3 3.2832e+1 1.6457e+2 # -Range: 0-200 Jarosite-Na - NaFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -5.4482 - -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -5.4482 + -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na # Enthalpy of formation: 0 kcal/mol K - K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ - log_k 70.9861 - -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K # Enthalpy of formation: 0 kJ/mol - -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002 + -analytic -3.1102e+1 -1.0003e-2 2.1338e+4 1.3534e+1 3.3296e+2 # -Range: 0-300 K-Feldspar - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar # Enthalpy of formation: -949.188 kcal/mol - -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006 + -analytic -1.0684e+0 1.3111e-2 1.1671e+4 -9.9129e+0 -1.5855e+6 # -Range: 0-300 K2CO3:1.5H2O - K2CO3:1.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+ - log_k 13.3785 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O + K2CO3:1.5H2O + H+ = HCO3- + 1.5 H2O + 2 K+ + log_k 13.3785 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O # Enthalpy of formation: 0 kcal/mol K2O - K2O +2.0000 H+ = + 1.0000 H2O + 2.0000 K+ - log_k 84.0405 - -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O # Enthalpy of formation: -86.8 kcal/mol - -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002 + -analytic -1.8283e+1 -5.2255e-3 2.3184e+4 1.0553e+1 3.6177e+2 # -Range: 0-300 K2Se - K2Se = + 1.0000 Se-- + 2.0000 K+ - log_k 11.2925 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se + K2Se = Se-2 + 2 K+ + log_k 11.2925 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se # Enthalpy of formation: -92 kcal/mol - -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001 + -analytic 1.8182e+1 7.8828e-3 2.6345e+3 -7.3075e+0 4.4732e+1 # -Range: 0-200 K2UO4 - K2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+ - log_k 33.8714 - -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 + K2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 K+ + log_k 33.8714 + -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 # Enthalpy of formation: -1920.7 kJ/mol - -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002 + -analytic -7.0905e+1 -2.568e-3 1.2244e+4 2.6056e+1 2.0794e+2 # -Range: 0-200 K3H(SO4)2 - K3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+ - log_k -3.6233 - -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 + K3H(SO4)2 = H+ + 2 SO4-2 + 3 K+ + log_k -3.6233 + -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 # Enthalpy of formation: 0 kcal/mol K8H4(CO3)6:3H2O - K8H4(CO3)6:3H2O +2.0000 H+ = + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+ - log_k 27.7099 - -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O + K8H4(CO3)6:3H2O + 2 H+ = 3 H2O + 6 HCO3- + 8 K+ + log_k 27.7099 + -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O # Enthalpy of formation: 0 kcal/mol KAl(SO4)2 - KAl(SO4)2 = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- - log_k 3.3647 - -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 # Enthalpy of formation: -2470.29 kJ/mol - -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002 + -analytic -4.2785e+2 -1.6303e-1 1.5311e+4 1.7312e+2 2.3904e+2 # -Range: 0-300 KBr - KBr = + 1.0000 Br- + 1.0000 K+ - log_k 1.0691 - -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr + KBr = Br- + K+ + log_k 1.0691 + -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr # Enthalpy of formation: -393.798 kJ/mol - -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000 + -analytic -7.3164e+1 -3.124e-2 4.814e+2 3.3104e+1 7.5336e+0 # -Range: 0-300 KMgCl3 - KMgCl3 = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- - log_k 21.2618 - -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 + KMgCl3 = K+ + Mg+2 + 3 Cl- + log_k 21.2618 + -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 # Enthalpy of formation: -1086.6 kJ/mol - -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001 + -analytic -8.4641e+0 -3.2688e-2 5.1496e+3 8.9652e+0 8.745e+1 # -Range: 0-200 KMgCl3:2H2O - KMgCl3:2H2O = + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl- - log_k 13.9755 - -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O + KMgCl3:2H2O = K+ + Mg+2 + 2 H2O + 3 Cl- + log_k 13.9755 + -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O # Enthalpy of formation: -1714.2 kJ/mol - -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001 + -analytic -5.9982e+1 -3.3015e-2 4.6174e+3 2.7602e+1 7.8431e+1 # -Range: 0-200 KNaCO3:6H2O - KNaCO3:6H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O - log_k 10.2593 - -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O + KNaCO3:6H2O + H+ = HCO3- + K+ + Na+ + 6 H2O + log_k 10.2593 + -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O # Enthalpy of formation: 0 kcal/mol KTcO4 - KTcO4 = + 1.0000 K+ + 1.0000 TcO4- - log_k -2.2667 - -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 + KTcO4 = K+ + TcO4- + log_k -2.2667 + -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 # Enthalpy of formation: -1021.67 kJ/mol - -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005 + -analytic 1.8058e+1 -8.4795e-4 -2.3985e+3 -4.1788e+0 -1.5029e+5 # -Range: 0-300 KUO2AsO4 - KUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++ - log_k -4.1741 - -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 + KUO2AsO4 + 2 H+ = H2AsO4- + K+ + UO2+2 + log_k -4.1741 + -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 # Enthalpy of formation: 0 kcal/mol Kainite - KMgClSO4:3H2O = + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O - log_k -0.3114 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite + KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O + log_k -0.3114 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite # Enthalpy of formation: 0 kcal/mol Kalicinite - KHCO3 = + 1.0000 HCO3- + 1.0000 K+ - log_k 0.2837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite + KHCO3 = HCO3- + K+ + log_k 0.2837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite # Enthalpy of formation: 0 kcal/mol Kalsilite - KAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O - log_k 10.8987 - -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite # Enthalpy of formation: -509.408 kcal/mol - -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005 + -analytic -6.7595e+0 -7.4301e-3 6.538e+3 1.8999e-1 -2.288e+5 # -Range: 0-300 Kaolinite - Al2Si2O5(OH)4 +6.0000 H+ = + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O - log_k 6.8101 - -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite # Enthalpy of formation: -982.221 kcal/mol - -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005 + -analytic 1.6835e+1 -7.8939e-3 7.7636e+3 -1.219e+1 -3.2354e+5 # -Range: 0-300 Karelianite - V2O3 +6.0000 H+ = + 2.0000 V+++ + 3.0000 H2O - log_k 9.9424 - -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite + V2O3 + 6 H+ = 2 V+3 + 3 H2O + log_k 9.9424 + -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite # Enthalpy of formation: -1218.98 kJ/mol - -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005 + -analytic -2.7961e+1 -7.1499e-3 6.7749e+3 5.8146e+0 2.6039e+5 # -Range: 0-300 Kasolite - Pb(UO2)SiO4:H2O +4.0000 H+ = + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O - log_k 7.2524 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite + Pb(UO2)SiO4:H2O + 4 H+ = Pb+2 + SiO2 + UO2+2 + 3 H2O + log_k 7.2524 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite # Enthalpy of formation: 0 kcal/mol Katoite - Ca3Al2H12O12 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O - log_k 78.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite + Ca3Al2H12O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 12 H2O + log_k 78.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite # Enthalpy of formation: 0 kcal/mol Kieserite - MgSO4:H2O = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4-- - log_k -0.2670 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite + MgSO4:H2O = H2O + Mg+2 + SO4-2 + log_k -0.267 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite # Enthalpy of formation: 0 kcal/mol Klockmannite - CuSe = + 1.0000 Cu++ + 1.0000 Se-- - log_k -41.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite + CuSe = Cu+2 + Se-2 + log_k -41.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite # Enthalpy of formation: -10 kcal/mol - -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002 + -analytic -2.3021e+1 -2.1458e-3 -8.5938e+3 4.39e+0 -1.4593e+2 # -Range: 0-200 Krutaite - CuSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se-- - log_k -107.6901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite + CuSe2 + H2O = 0.5 O2 + Cu+2 + 2 H+ + 2 Se-2 + log_k -107.6901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite # Enthalpy of formation: -11.5 kcal/mol - -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002 + -analytic -3.7735e+1 -8.7548e-4 -2.6352e+4 7.5528e+0 -4.4749e+2 # -Range: 0-200 Kyanite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 15.6740 - -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.674 + -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite # Enthalpy of formation: -616.897 kcal/mol - -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002 + -analytic -7.3335e+1 -3.2853e-2 1.2166e+4 2.3412e+1 1.8986e+2 # -Range: 0-300 La - La +3.0000 H+ +0.7500 O2 = + 1.0000 La+++ + 1.5000 H2O - log_k 184.7155 - -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La + La + 3 H+ + 0.75 O2 = La+3 + 1.5 H2O + log_k 184.7155 + -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La # Enthalpy of formation: 0 kJ/mol - -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002 + -analytic -5.9508e+1 -2.7578e-2 5.9327e+4 2.1589e+1 9.2577e+2 # -Range: 0-300 La(OH)3 - La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O - log_k 20.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 + La(OH)3 + 3 H+ = La+3 + 3 H2O + log_k 20.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 # Enthalpy of formation: 0 kcal/mol La(OH)3(am) - La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O - log_k 23.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) + La(OH)3 + 3 H+ = La+3 + 3 H2O + log_k 23.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) # Enthalpy of formation: 0 kcal/mol La2(CO3)3:8H2O - La2(CO3)3:8H2O +3.0000 H+ = + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O - log_k -4.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O + La2(CO3)3:8H2O + 3 H+ = 2 La+3 + 3 HCO3- + 8 H2O + log_k -4.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O # Enthalpy of formation: 0 kcal/mol La2O3 - La2O3 +6.0000 H+ = + 2.0000 La+++ + 3.0000 H2O - log_k 66.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 + La2O3 + 6 H+ = 2 La+3 + 3 H2O + log_k 66.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 # Enthalpy of formation: 0 kcal/mol LaCl3 - LaCl3 = + 1.0000 La+++ + 3.0000 Cl- - log_k 14.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 + LaCl3 = La+3 + 3 Cl- + log_k 14.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 # Enthalpy of formation: 0 kcal/mol LaCl3:7H2O - LaCl3:7H2O = + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O - log_k 4.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O + LaCl3:7H2O = La+3 + 3 Cl- + 7 H2O + log_k 4.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O # Enthalpy of formation: 0 kcal/mol LaF3:.5H2O - LaF3:.5H2O = + 0.5000 H2O + 1.0000 La+++ + 3.0000 F- - log_k -18.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O + LaF3:.5H2O = 0.5 H2O + La+3 + 3 F- + log_k -18.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O # Enthalpy of formation: 0 kcal/mol LaPO4:10H2O - LaPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O - log_k -12.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O + LaPO4:10H2O + H+ = HPO4-2 + La+3 + 10 H2O + log_k -12.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O # Enthalpy of formation: 0 kcal/mol Lammerite - Cu3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cu++ - log_k 1.5542 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite + Cu3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cu+2 + log_k 1.5542 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite # Enthalpy of formation: 0 kcal/mol Lanarkite - Pb2(SO4)O +2.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++ - log_k -0.4692 - -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite + Pb2(SO4)O + 2 H+ = H2O + SO4-2 + 2 Pb+2 + log_k -0.4692 + -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite # Enthalpy of formation: -1171.59 kJ/mol - -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004 + -analytic 5.1071e+0 -1.6655e-2 0e+0 0e+0 -5.566e+4 # -Range: 0-200 Lansfordite - MgCO3:5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O - log_k 4.8409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite + MgCO3:5H2O + H+ = HCO3- + Mg+2 + 5 H2O + log_k 4.8409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite # Enthalpy of formation: 0 kcal/mol Larnite - Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O - log_k 38.4665 - -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite # Enthalpy of formation: -551.74 kcal/mol - -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004 + -analytic 2.69e+1 -2.1833e-3 1.09e+4 -9.5257e+0 -7.2537e+4 # -Range: 0-300 Laumontite - CaAl2Si4O12:4H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O - log_k 13.6667 - -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite + CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O + log_k 13.6667 + -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite # Enthalpy of formation: -1728.66 kcal/mol - -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006 + -analytic 1.1904e+0 8.1763e-3 1.9005e+4 -1.4561e+1 -1.5851e+6 # -Range: 0-300 Laurite - RuS2 = + 1.0000 Ru++ + 1.0000 S2-- - log_k -73.2649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite + RuS2 = Ru+2 + S2-2 + log_k -73.2649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite # Enthalpy of formation: -199.586 kJ/mol Lawrencite - FeCl2 = + 1.0000 Fe++ + 2.0000 Cl- - log_k 9.0945 - -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite # Enthalpy of formation: -341.65 kJ/mol - -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002 + -analytic -2.2798e+2 -8.1819e-2 9.262e+3 9.3097e+1 1.4459e+2 # -Range: 0-300 Lawsonite - CaAl2Si2O7(OH)2:H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O - log_k 22.2132 - -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite # Enthalpy of formation: -1158.1 kcal/mol - -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002 + -analytic 1.3995e+1 -1.7668e-2 1.0119e+4 -8.31e+0 1.5789e+2 # -Range: 0-300 Leonite - K2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O - log_k -4.1123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite + K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O + log_k -4.1123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite # Enthalpy of formation: 0 kcal/mol Li - Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ - log_k 72.7622 - -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li + Li + H+ + 0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li # Enthalpy of formation: 0 kJ/mol - -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005 + -analytic -1.0227e+2 -1.8118e-2 2.6262e+4 3.8056e+1 -1.6166e+5 # -Range: 0-300 Li2Se - Li2Se +1.5000 O2 = + 1.0000 SeO3-- + 2.0000 Li+ - log_k 102.8341 - -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se + Li2Se + 1.5 O2 = SeO3-2 + 2 Li+ + log_k 102.8341 + -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se # Enthalpy of formation: -96 kcal/mol - -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002 + -analytic 1.1933e+2 -6.9663e-3 2.7509e+4 -4.3124e+1 4.671e+2 # -Range: 0-200 Li2UO4 - Li2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+ - log_k 27.8421 - -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 + Li2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Li+ + log_k 27.8421 + -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 # Enthalpy of formation: -1968.2 kJ/mol - -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002 + -analytic -1.447e+2 -1.2024e-2 1.4899e+4 5.0984e+1 2.5306e+2 # -Range: 0-200 LiUO2AsO4 - LiUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++ - log_k -0.7862 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 + LiUO2AsO4 + 2 H+ = H2AsO4- + Li+ + UO2+2 + log_k -0.7862 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 # Enthalpy of formation: 0 kcal/mol Lime - CaO +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O - log_k 32.5761 - -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime # Enthalpy of formation: -151.79 kcal/mol - -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002 + -analytic -7.2686e+1 -1.7654e-2 1.2199e+4 2.8128e+1 1.9037e+2 # -Range: 0-300 Linnaeite - Co3S4 +4.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS- - log_k -106.9017 - -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite # Enthalpy of formation: -85.81 kcal/mol - -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002 + -analytic -6.0034e+2 -2.0179e-1 -9.2145e+3 2.3618e+2 -1.4361e+2 # -Range: 0-300 Litharge - PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ - log_k 12.6388 - -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge + PbO + 2 H+ = H2O + Pb+2 + log_k 12.6388 + -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge # Enthalpy of formation: -219.006 kJ/mol - -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001 + -analytic -1.8683e+1 -2.0211e-3 4.1876e+3 7.2239e+0 7.1118e+1 # -Range: 0-200 Lopezite - K2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+ - log_k -17.4366 - -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite # Enthalpy of formation: -493.003 kcal/mol - -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002 + -analytic 7.8359e+1 -2.2908e-2 -9.3812e+3 -2.3245e+1 -1.5933e+2 # -Range: 0-200 Lu - Lu +3.0000 H+ +0.7500 O2 = + 1.0000 Lu+++ + 1.5000 H2O - log_k 181.3437 - -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu + Lu + 3 H+ + 0.75 O2 = Lu+3 + 1.5 H2O + log_k 181.3437 + -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu # Enthalpy of formation: 0 kJ/mol - -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002 + -analytic -6.895e+1 -2.8643e-2 5.9209e+4 2.4332e+1 9.2392e+2 # -Range: 0-300 Lu(OH)3 - Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O - log_k 14.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 + Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O + log_k 14.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 # Enthalpy of formation: 0 kcal/mol Lu(OH)3(am) - Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) + Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) # Enthalpy of formation: 0 kcal/mol Lu2(CO3)3 - Lu2(CO3)3 +3.0000 H+ = + 2.0000 Lu+++ + 3.0000 HCO3- - log_k -2.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 + Lu2(CO3)3 + 3 H+ = 2 Lu+3 + 3 HCO3- + log_k -2.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 # Enthalpy of formation: 0 kcal/mol Lu2O3 - Lu2O3 +6.0000 H+ = + 2.0000 Lu+++ + 3.0000 H2O - log_k 45.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 + Lu2O3 + 6 H+ = 2 Lu+3 + 3 H2O + log_k 45 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 # Enthalpy of formation: 0 kcal/mol LuF3:.5H2O - LuF3:.5H2O = + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F- - log_k -15.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O + LuF3:.5H2O = 0.5 H2O + Lu+3 + 3 F- + log_k -15.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O # Enthalpy of formation: 0 kcal/mol LuPO4:10H2O - LuPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O - log_k -11.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O + LuPO4:10H2O + H+ = HPO4-2 + Lu+3 + 10 H2O + log_k -11.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O # Enthalpy of formation: 0 kcal/mol Magnesiochromite - MgCr2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 21.6927 - -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite # Enthalpy of formation: -1783.6 kJ/mol - -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002 + -analytic -1.7376e+2 -8.7429e-3 2.16e+4 5.0762e+1 3.6685e+2 # -Range: 0-200 Magnesite - MgCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ - log_k 2.2936 - -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite # Enthalpy of formation: -265.63 kcal/mol - -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002 + -analytic -1.6665e+2 -4.9469e-2 6.4344e+3 6.5506e+1 1.0045e+2 # -Range: 0-300 Magnetite - Fe3O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 10.4724 - -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite # Enthalpy of formation: -267.25 kcal/mol - -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002 + -analytic -3.051e+2 -7.9919e-2 1.8709e+4 1.1178e+2 2.9203e+2 # -Range: 0-300 Malachite - Cu2CO3(OH)2 +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O - log_k 5.9399 - -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite # Enthalpy of formation: -251.9 kcal/mol - -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002 + -analytic -2.7189e+2 -6.9454e-2 1.1451e+4 1.0511e+2 1.7877e+2 # -Range: 0-300 Manganite - MnO(OH) +3.0000 H+ = + 1.0000 Mn+++ + 2.0000 H2O - log_k -0.1646 - -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite + MnO(OH) + 3 H+ = Mn+3 + 2 H2O + log_k -0.1646 + -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite # Enthalpy of formation: 0 kcal/mol Manganosite - MnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ - log_k 17.9240 - -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.924 + -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite # Enthalpy of formation: -92.07 kcal/mol - -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002 + -analytic -8.4114e+1 -1.849e-2 8.7792e+3 3.1561e+1 1.3702e+2 # -Range: 0-300 Margarite - CaAl4Si2O10(OH)2 +14.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O - log_k 41.0658 - -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite # Enthalpy of formation: -1485.8 kcal/mol - -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002 + -analytic -2.3138e+2 -8.2788e-2 3.0154e+4 7.9148e+1 4.706e+2 # -Range: 0-300 Massicot - PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ - log_k 12.8210 - -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot + PbO + 2 H+ = H2O + Pb+2 + log_k 12.821 + -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot # Enthalpy of formation: -217.31 kJ/mol - -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001 + -analytic -1.8738e+1 -2.0125e-3 4.2739e+3 7.2018e+0 7.2584e+1 # -Range: 0-200 Matlockite - PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ - log_k -9.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite + PbFCl = Cl- + F- + Pb+2 + log_k -9.43 + -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite # Enthalpy of formation: 0 kcal/mol Maximum_Microcline - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline # Enthalpy of formation: -949.188 kcal/mol - -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006 + -analytic -9.4387e+0 1.3561e-2 1.2656e+4 -7.4925e+0 -1.6795e+6 # -Range: 0-300 Mayenite - Ca12Al14O33 +66.0000 H+ = + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O - log_k 494.2199 - -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite # Enthalpy of formation: -4644 kcal/mol - -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003 + -analytic -1.4778e+3 -2.9898e-1 2.4918e+5 4.9518e+2 4.2319e+3 # -Range: 0-200 Melanterite - FeSO4:7H2O = + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.3490 - -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.349 + -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite # Enthalpy of formation: -3014.48 kJ/mol - -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002 + -analytic -2.623e+2 -7.2469e-2 6.5854e+3 1.0484e+2 1.0284e+2 # -Range: 0-300 Mercallite - KHSO4 = + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4-- - log_k -1.4389 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite + KHSO4 = H+ + K+ + SO4-2 + log_k -1.4389 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite # Enthalpy of formation: 0 kcal/mol Merwinite - MgCa3(SiO4)2 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O - log_k 68.5140 - -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.514 + -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite # Enthalpy of formation: -1090.8 kcal/mol - -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005 + -analytic -2.2524e+2 -4.2525e-2 3.5619e+4 7.9984e+1 -9.8259e+5 # -Range: 0-300 Mesolite - Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+ = + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O - log_k 13.6191 - -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite + Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O + log_k 13.6191 + -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite # Enthalpy of formation: -5947.05 kJ/mol - -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005 + -analytic 7.1993e+0 5.9356e-3 1.4717e+4 -1.3627e+1 -9.8863e+5 # -Range: 0-300 Metacinnabar - HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ - log_k -38.5979 - -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar + HgS + H+ = HS- + Hg+2 + log_k -38.5979 + -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar # Enthalpy of formation: -11.8 kcal/mol - -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002 + -analytic -1.5399e+2 -4.674e-2 -6.7875e+3 6.1456e+1 -1.0587e+2 # -Range: 0-300 Mg - Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ - log_k 122.5365 - -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg # Enthalpy of formation: 0 kJ/mol - -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002 + -analytic -6.5988e+1 -1.9356e-2 4.0318e+4 2.3862e+1 6.2914e+2 # -Range: 0-300 Mg1.25SO4(OH)0.5:0.5H2O - Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++ - log_k 5.2600 - -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O + Mg1.25SO4(OH)0.5:0.5H2O + 0.5 H+ = H2O + SO4-2 + 1.25 Mg+2 + log_k 5.26 + -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O # Enthalpy of formation: -401.717 kcal/mol - -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002 + -analytic -2.6791e+2 -8.7078e-2 1.109e+4 1.0583e+2 1.7312e+2 # -Range: 0-300 Mg1.5SO4(OH) - Mg1.5SO4(OH) +1.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++ - log_k 9.2551 - -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) + Mg1.5SO4(OH) + H+ = H2O + SO4-2 + 1.5 Mg+2 + log_k 9.2551 + -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) # Enthalpy of formation: -422.693 kcal/mol - -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002 + -analytic -2.8698e+2 -9.197e-2 1.3088e+4 1.1304e+2 2.0432e+2 # -Range: 0-300 Mg2V2O7 - Mg2V2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4--- - log_k -30.9025 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 + Mg2V2O7 + H2O = 2 H+ + 2 Mg+2 + 2 VO4-3 + log_k -30.9025 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 # Enthalpy of formation: -2836.23 kJ/mol MgBr2 - MgBr2 = + 1.0000 Mg++ + 2.0000 Br- - log_k 28.5302 - -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 + MgBr2 = Mg+2 + 2 Br- + log_k 28.5302 + -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 # Enthalpy of formation: -124 kcal/mol - -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002 + -analytic -2.1245e+2 -7.6168e-2 1.4466e+4 8.694e+1 2.2579e+2 # -Range: 0-300 MgBr2:6H2O - MgBr2:6H2O = + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O - log_k 5.1656 - -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O + MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O + log_k 5.1656 + -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O # Enthalpy of formation: -2409.73 kJ/mol - -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001 + -analytic -1.3559e+2 -1.6479e-2 5.8571e+3 5.0924e+1 9.9508e+1 # -Range: 0-200 MgCl2:2H2O - MgCl2:2H2O = + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O - log_k 12.7763 - -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O + MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O + log_k 12.7763 + -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O # Enthalpy of formation: -1279.71 kJ/mol - -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002 + -analytic -2.5409e+2 -8.1413e-2 1.0941e+4 1.0281e+2 1.708e+2 # -Range: 0-300 MgCl2:4H2O - MgCl2:4H2O = + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O - log_k 7.3581 - -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O + MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O + log_k 7.3581 + -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O # Enthalpy of formation: -1899.01 kJ/mol - -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002 + -analytic -2.7604e+2 -8.1648e-2 9.5501e+3 1.114e+2 1.491e+2 # -Range: 0-300 MgCl2:H2O - MgCl2:H2O = + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl- - log_k 16.1187 - -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O + MgCl2:H2O = H2O + Mg+2 + 2 Cl- + log_k 16.1187 + -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O # Enthalpy of formation: -966.631 kJ/mol - -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002 + -analytic -2.4414e+2 -8.131e-2 1.1862e+4 9.8878e+1 1.8516e+2 # -Range: 0-300 MgOHCl - MgOHCl +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++ - log_k 15.9138 - -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl # Enthalpy of formation: -191.2 kcal/mol - -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002 + -analytic -1.6614e+2 -4.9715e-2 1.0311e+4 6.5578e+1 1.6093e+2 # -Range: 0-300 MgSO4 - MgSO4 = + 1.0000 Mg++ + 1.0000 SO4-- - log_k 4.8781 - -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 # Enthalpy of formation: -1284.92 kJ/mol - -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002 + -analytic -2.2439e+2 -7.9688e-2 9.3058e+3 8.9622e+1 1.4527e+2 # -Range: 0-300 MgSeO3 - MgSeO3 = + 1.0000 Mg++ + 1.0000 SeO3-- - log_k 1.7191 - -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 + MgSeO3 = Mg+2 + SeO3-2 + log_k 1.7191 + -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 # Enthalpy of formation: -215.15 kcal/mol - -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002 + -analytic -2.2593e+2 -8.1045e-2 8.4609e+3 9.0278e+1 1.3209e+2 # -Range: 0-300 MgSeO3:6H2O - MgSeO3:6H2O = + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O - log_k -3.4222 - -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O + MgSeO3:6H2O = Mg+2 + SeO3-2 + 6 H2O + log_k -3.4222 + -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O # Enthalpy of formation: -645.771 kcal/mol - -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001 + -analytic -1.2807e+2 -1.5418e-2 4.0565e+3 4.6728e+1 6.8929e+1 # -Range: 0-200 MgUO4 - MgUO4 +4.0000 H+ = + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O - log_k 23.0023 - -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 + MgUO4 + 4 H+ = Mg+2 + UO2+2 + 2 H2O + log_k 23.0023 + -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 # Enthalpy of formation: -1857.3 kJ/mol - -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002 + -analytic -9.9954e+1 -2.0142e-2 1.3078e+4 3.4386e+1 2.041e+2 # -Range: 0-300 MgV2O6 - MgV2O6 +2.0000 H2O = + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+ - log_k -45.8458 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 + MgV2O6 + 2 H2O = Mg+2 + 2 VO4-3 + 4 H+ + log_k -45.8458 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 # Enthalpy of formation: -2201.88 kJ/mol Millerite - NiS +1.0000 H+ = + 1.0000 HS- + 1.0000 Ni++ - log_k -8.0345 - -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite # Enthalpy of formation: -82.171 kJ/mol - -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001 + -analytic -1.4848e+2 -4.8834e-2 2.6981e+3 5.8976e+1 4.2145e+1 # -Range: 0-300 Minium - Pb3O4 +8.0000 H+ = + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O - log_k 16.2585 - -delta_H 0 # Not possible to calculate enthalpy of reaction Minium + Pb3O4 + 8 H+ = Pb+4 + 2 Pb+2 + 4 H2O + log_k 16.2585 + -delta_H 0 # Not possible to calculate enthalpy of reaction Minium # Enthalpy of formation: -718.493 kJ/mol Minnesotaite - Fe3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2 - log_k 13.9805 - -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite # Enthalpy of formation: -1153.37 kcal/mol - -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006 + -analytic -1.8812e+1 1.7261e-2 1.9804e+4 -6.441e+0 -2.0433e+6 # -Range: 0-300 Mirabilite - Na2SO4:10H2O = + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O - log_k -1.1398 - -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite # Enthalpy of formation: -4328 kJ/mol - -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002 + -analytic -2.1877e+2 -3.6692e-3 5.9214e+3 8.0361e+1 1.0063e+2 # -Range: 0-200 Misenite - K8H6(SO4)7 = + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+ - log_k -11.0757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite + K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ + log_k -11.0757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite # Enthalpy of formation: 0 kcal/mol Mn - Mn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mn++ - log_k 82.9505 - -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn # Enthalpy of formation: 0 kJ/mol - -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002 + -analytic -6.5558e+1 -2.0429e-2 2.7571e+4 2.5098e+1 4.3024e+2 # -Range: 0-300 Mn(OH)2(am) - Mn(OH)2 +2.0000 H+ = + 1.0000 Mn++ + 2.0000 H2O - log_k 15.3102 - -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) # Enthalpy of formation: -695.096 kJ/mol - -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002 + -analytic -7.8518e+1 -7.5357e-3 8.0198e+3 2.7955e+1 1.3621e+2 # -Range: 0-200 Mn(OH)3 - Mn(OH)3 +3.0000 H+ = + 1.0000 Mn+++ + 3.0000 H2O - log_k 6.3412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 + Mn(OH)3 + 3 H+ = Mn+3 + 3 H2O + log_k 6.3412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 # Enthalpy of formation: 0 kcal/mol Mn3(PO4)2 - Mn3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Mn++ - log_k 0.8167 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 + Mn3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Mn+2 + log_k 0.8167 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 # Enthalpy of formation: 0 kcal/mol MnCl2:2H2O - MnCl2:2H2O = + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O - log_k 4.0067 - -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O # Enthalpy of formation: -1092.01 kJ/mol - -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001 + -analytic -6.2823e+1 -2.3959e-2 2.9931e+3 2.5834e+1 5.085e+1 # -Range: 0-200 MnCl2:4H2O - MnCl2:4H2O = + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O - log_k 2.7563 - -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O # Enthalpy of formation: -1687.41 kJ/mol - -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001 + -analytic -1.1049e+2 -2.3376e-2 4.0458e+3 4.3097e+1 6.8742e+1 # -Range: 0-200 MnCl2:H2O - MnCl2:H2O = + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl- - log_k 5.5517 - -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O # Enthalpy of formation: -789.793 kJ/mol - -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001 + -analytic -4.5051e+1 -2.5923e-2 2.8739e+3 1.9674e+1 4.8818e+1 # -Range: 0-200 MnHPO4 - MnHPO4 = + 1.0000 HPO4-- + 1.0000 Mn++ - log_k -12.9470 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 + MnHPO4 = HPO4-2 + Mn+2 + log_k -12.947 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 # Enthalpy of formation: 0 kcal/mol MnO2(gamma) - MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- - log_k -16.1261 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -16.1261 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) # Enthalpy of formation: 0 kcal/mol MnSO4 - MnSO4 = + 1.0000 Mn++ + 1.0000 SO4-- - log_k 2.6561 - -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 # Enthalpy of formation: -1065.33 kJ/mol - -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002 + -analytic -2.3088e+2 -8.2694e-2 8.1653e+3 9.3256e+1 1.2748e+2 # -Range: 0-300 MnSe - MnSe = + 1.0000 Mn++ + 1.0000 Se-- - log_k -10.6848 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe + MnSe = Mn+2 + Se-2 + log_k -10.6848 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe # Enthalpy of formation: -37 kcal/mol - -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001 + -analytic -5.996e+1 -1.5963e-2 1.2813e+3 2.0095e+1 2.001e+1 # -Range: 0-300 MnSeO3 - MnSeO3 = + 1.0000 Mn++ + 1.0000 SeO3-- - log_k -7.2700 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 + MnSeO3 = Mn+2 + SeO3-2 + log_k -7.27 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 # Enthalpy of formation: 0 kcal/mol MnSeO3:2H2O - MnSeO3:2H2O = + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -6.3219 - -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O + MnSeO3:2H2O = Mn+2 + SeO3-2 + 2 H2O + log_k -6.3219 + -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O # Enthalpy of formation: -314.423 kcal/mol - -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000 + -analytic -4.3625e+1 -2.0426e-2 -2.5368e+2 1.7876e+1 -4.2927e+0 # -Range: 0-200 MnV2O6 - MnV2O6 +2.0000 H2O = + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+ - log_k -52.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 + MnV2O6 + 2 H2O = Mn+2 + 2 VO4-3 + 4 H+ + log_k -52.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 # Enthalpy of formation: -447.9 kcal/mol Mo - Mo +1.5000 O2 +1.0000 H2O = + 1.0000 MoO4-- + 2.0000 H+ - log_k 109.3230 - -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.323 + -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo # Enthalpy of formation: 0 kJ/mol - -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005 + -analytic -2.0021e+2 -8.3006e-2 4.1629e+4 8.0219e+1 -3.457e+5 # -Range: 0-300 MoSe2 - MoSe2 +3.0000 H2O +0.5000 O2 = + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+ - log_k -55.1079 - -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 + MoSe2 + 3 H2O + 0.5 O2 = MoO4-2 + 2 Se-2 + 6 H+ + log_k -55.1079 + -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 # Enthalpy of formation: -47 kcal/mol - -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002 + -analytic 1.3882e+2 -1.859e-3 -1.7231e+4 -5.4797e+1 -2.9265e+2 # -Range: 0-200 Modderite - CoAs +3.0000 H+ = + 1.0000 AsH3 + 1.0000 Co+++ - log_k -49.5512 - -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite + CoAs + 3 H+ = AsH3 + Co+3 + log_k -49.5512 + -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite # Enthalpy of formation: -12.208 kcal/mol Molysite - FeCl3 = + 1.0000 Fe+++ + 3.0000 Cl- - log_k 13.5517 - -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite # Enthalpy of formation: -399.24 kJ/mol - -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002 + -analytic -3.181e+2 -1.2357e-1 1.386e+4 1.301e+2 2.1637e+2 # -Range: 0-300 Monohydrocalcite - CaCO3:H2O +1.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3- - log_k 2.6824 - -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite # Enthalpy of formation: -1498.29 kJ/mol - -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001 + -analytic -7.2614e+1 -1.7217e-2 3.185e+3 2.8185e+1 5.4111e+1 # -Range: 0-200 Monteponite - CdO +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O - log_k 15.0972 - -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite + CdO + 2 H+ = Cd+2 + H2O + log_k 15.0972 + -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite # Enthalpy of formation: -258.35 kJ/mol - -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002 + -analytic -5.0057e+1 -6.3629e-3 7.0898e+3 1.7486e+1 1.2041e+2 # -Range: 0-200 Monticellite - CaMgSiO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O - log_k 29.5852 - -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite # Enthalpy of formation: -540.8 kcal/mol - -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002 + -analytic 1.573e+1 -3.5567e-3 9.0789e+3 -6.3007e+0 1.4166e+2 # -Range: 0-300 Montmor-Ca - Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.4952 - -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca + Ca.165Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.165 Ca+2 + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca # Enthalpy of formation: -1361.5 kcal/mol - -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006 + -analytic 6.0725e+0 1.0644e-2 1.6024e+4 -1.6334e+1 -1.7982e+6 # -Range: 0-300 Montmor-Cs - Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 1.9913 - -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs + Cs.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 1.9913 + -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs # Enthalpy of formation: -1363.52 kcal/mol - -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006 + -analytic 9.9136e+0 1.2496e-2 1.565e+4 -1.7601e+1 -1.8434e+6 # -Range: 0-300 Montmor-K - K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.1423 - -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K + K.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 K+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K # Enthalpy of formation: -1362.83 kcal/mol - -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006 + -analytic 8.4757e+0 1.1219e-2 1.5654e+4 -1.6833e+1 -1.8386e+6 # -Range: 0-300 Montmor-Mg - Mg.495Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.3879 - -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg + Mg.495Al1.67Si4O10(OH)2 + 6 H+ = 0.495 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg # Enthalpy of formation: -1357.87 kcal/mol - -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006 + -analytic -6.8505e+0 9.071e-3 1.6817e+4 -1.1887e+1 -1.8323e+6 # -Range: 0-300 Montmor-Na - Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.4844 - -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na + Na.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Mg+2 + 0.33 Na+ + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na # Enthalpy of formation: -1360.69 kcal/mol - -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006 + -analytic 1.9601e+0 1.1342e-2 1.6051e+4 -1.4718e+1 -1.816e+6 # -Range: 0-300 Montroydite - HgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Hg++ - log_k 2.4486 - -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite + HgO + 2 H+ = H2O + Hg+2 + log_k 2.4486 + -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite # Enthalpy of formation: -90.79 kJ/mol - -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001 + -analytic -8.7302e+1 -1.7618e-2 4.0086e+3 3.2957e+1 6.2576e+1 # -Range: 0-300 Mordenite - Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O - log_k -5.1969 - -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite + Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O + log_k -5.1969 + -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite # Enthalpy of formation: -6736.64 kJ/mol - -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006 + -analytic -5.4675e+1 3.2513e-2 2.3412e+4 -1.0419e+0 -3.2292e+6 # -Range: 0-300 Mordenite-dehy - Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2 - log_k 9.9318 - -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy + Ca.2895Na.361Al.94Si5.06O12 + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 1.88 H2O + 5.06 SiO2 + log_k 9.9318 + -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy # Enthalpy of formation: -5642.44 kJ/mol - -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006 + -analytic -5.0841e+1 2.5405e-2 2.7621e+4 -1.6331e+0 -3.1618e+6 # -Range: 0-300 Morenosite - NiSO4:7H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.0140 - -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.014 + -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite # Enthalpy of formation: -2976.46 kJ/mol - -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002 + -analytic -2.6654e+2 -7.2132e-2 6.7983e+3 1.0636e+2 1.0616e+2 # -Range: 0-300 Muscovite - KAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O - log_k 13.5858 - -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite # Enthalpy of formation: -1427.41 kcal/mol - -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005 + -analytic 3.3085e+1 -1.2425e-2 1.2477e+4 -2.0865e+1 -5.4692e+5 # -Range: 0-300 NH4HSe - NH4HSe = + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+ - log_k -22.0531 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe + NH4HSe = NH3 + Se-2 + 2 H+ + log_k -22.0531 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe # Enthalpy of formation: -133.041 kJ/mol - -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001 + -analytic -8.8685e+0 6.7342e-3 -5.3028e+3 1.0468e+0 -9.0046e+1 # -Range: 0-200 Na - Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ - log_k 67.3804 - -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na # Enthalpy of formation: 0 kJ/mol - -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004 + -analytic -4.0458e+1 -8.7899e-3 2.1223e+4 1.5927e+1 -1.2715e+4 # -Range: 0-300 Na2CO3 - Na2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ - log_k 11.1822 - -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 # Enthalpy of formation: -1130.68 kJ/mol - -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002 + -analytic -1.5495e+2 -4.3374e-2 6.4821e+3 6.3571e+1 1.0119e+2 # -Range: 0-300 Na2CO3:7H2O - Na2CO3:7H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O - log_k 9.9459 - -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O # Enthalpy of formation: -3199.19 kJ/mol - -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002 + -analytic -2.0593e+2 -3.4509e-3 8.1601e+3 7.6594e+1 1.3864e+2 # -Range: 0-200 Na2Cr2O7 - Na2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+ - log_k -10.1597 - -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 # Enthalpy of formation: -473 kcal/mol - -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001 + -analytic 4.4885e+1 -2.4919e-2 -5.0321e+3 -1.243e+1 -8.5468e+1 # -Range: 0-200 Na2CrO4 - Na2CrO4 = + 1.0000 CrO4-- + 2.0000 Na+ - log_k 2.9103 - -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 # Enthalpy of formation: -320.8 kcal/mol - -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000 + -analytic 5.4985e+0 -9.9008e-3 1.051e+2 0e+0 0e+0 # -Range: 0-200 Na2O - Na2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ - log_k 67.4269 - -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O # Enthalpy of formation: -99.14 kcal/mol - -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002 + -analytic -6.3585e+1 -8.4695e-3 2.0923e+4 2.5601e+1 3.2651e+2 # -Range: 0-300 Na2Se - Na2Se = + 1.0000 Se-- + 2.0000 Na+ - log_k 11.8352 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se + Na2Se = Se-2 + 2 Na+ + log_k 11.8352 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se # Enthalpy of formation: -81.9 kcal/mol - -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000 + -analytic -6.007e+0 8.2821e-3 4.5816e+3 0e+0 0e+0 # -Range: 0-200 Na2Se2 - Na2Se2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se-- - log_k -61.3466 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 + Na2Se2 + H2O = 0.5 O2 + 2 H+ + 2 Na+ + 2 Se-2 + log_k -61.3466 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 # Enthalpy of formation: -92.8 kcal/mol - -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002 + -analytic -2.7836e+1 7.7035e-3 -1.504e+4 5.9131e+0 -2.5539e+2 # -Range: 0-200 Na2SiO3 - Na2SiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+ - log_k 22.2418 - -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 # Enthalpy of formation: -373.19 kcal/mol - -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005 + -analytic -3.4928e+1 5.6905e-3 1.0284e+4 1.1197e+1 -6.0134e+5 # -Range: 0-300 Na2U2O7 - Na2U2O7 +6.0000 H+ = + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O - log_k 22.5917 - -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 # Enthalpy of formation: -3203.8 kJ/mol - -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002 + -analytic -8.664e+1 -1.0903e-2 1.1841e+4 2.9406e+1 1.8479e+2 # -Range: 0-300 Na2UO4(alpha) - Na2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+ - log_k 30.0231 - -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) + Na2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Na+ + log_k 30.0231 + -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) # Enthalpy of formation: -1897.7 kJ/mol - -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002 + -analytic -7.9767e+1 -1.0253e-2 1.1963e+4 2.9386e+1 1.8669e+2 # -Range: 0-300 Na3H(SO4)2 - Na3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+ - log_k -0.8906 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 + Na3H(SO4)2 = H+ + 2 SO4-2 + 3 Na+ + log_k -0.8906 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 # Enthalpy of formation: 0 kcal/mol Na3UO4 - Na3UO4 +4.0000 H+ = + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+ - log_k 56.2574 - -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 + Na3UO4 + 4 H+ = UO2+ + 2 H2O + 3 Na+ + log_k 56.2574 + -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 # Enthalpy of formation: -2024 kJ/mol - -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002 + -analytic -9.6724e+1 -6.2485e-3 1.9469e+4 3.618e+1 3.0382e+2 # -Range: 0-300 Na4Ca(SO4)3:2H2O - Na4Ca(SO4)3:2H2O = + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+ - log_k -5.8938 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O + Na4Ca(SO4)3:2H2O = Ca+2 + 2 H2O + 3 SO4-2 + 4 Na+ + log_k -5.8938 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O # Enthalpy of formation: 0 kcal/mol Na4SiO4 - Na4SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+ - log_k 70.6449 - -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 + Na4SiO4 + 4 H+ = SiO2 + 2 H2O + 4 Na+ + log_k 70.6449 + -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 # Enthalpy of formation: -497.8 kcal/mol - -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005 + -analytic -1.1969e+2 -6.5032e-3 2.6469e+4 4.4626e+1 -6.2007e+5 # -Range: 0-300 Na4UO2(CO3)3 - Na4UO2(CO3)3 +3.0000 H+ = + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+ - log_k 4.0395 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 + Na4UO2(CO3)3 + 3 H+ = UO2+2 + 3 HCO3- + 4 Na+ + log_k 4.0395 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 # Enthalpy of formation: 0 kcal/mol Na6Si2O7 - Na6Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+ - log_k 101.6199 - -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 + Na6Si2O7 + 6 H+ = 2 SiO2 + 3 H2O + 6 Na+ + log_k 101.6199 + -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 # Enthalpy of formation: -856.3 kcal/mol - -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006 + -analytic -1.059e+2 4.5576e-3 3.683e+4 3.803e+1 -1.0276e+6 # -Range: 0-300 NaBr - NaBr = + 1.0000 Br- + 1.0000 Na+ - log_k 2.9739 - -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr + NaBr = Br- + Na+ + log_k 2.9739 + -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr # Enthalpy of formation: -361.062 kJ/mol - -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001 + -analytic -9.3227e+1 -3.278e-2 2.291e+3 3.9713e+1 3.5777e+1 # -Range: 0-300 NaBr:2H2O - NaBr:2H2O = + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O - log_k 2.1040 - -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O + NaBr:2H2O = Br- + Na+ + 2 H2O + log_k 2.104 + -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O # Enthalpy of formation: -951.968 kJ/mol - -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001 + -analytic -4.1855e+1 -4.617e-3 8.3883e+2 1.7182e+1 1.4259e+1 # -Range: 0-200 NaFeO2 - NaFeO2 +4.0000 H+ = + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O - log_k 19.8899 - -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 # Enthalpy of formation: -698.218 kJ/mol - -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002 + -analytic -7.0047e+1 -9.6226e-3 1.0647e+4 2.3071e+1 1.8082e+2 # -Range: 0-200 NaNpO2CO3:3.5H2O - NaNpO2CO3:3.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O - log_k -1.2342 - -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O + NaNpO2CO3:3.5H2O + H+ = HCO3- + Na+ + NpO2+ + 3.5 H2O + log_k -1.2342 + -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O # Enthalpy of formation: -2935.76 kJ/mol - -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001 + -analytic -1.4813e+2 -2.7355e-2 3.6537e+3 5.7701e+1 5.7055e+1 # -Range: 0-300 NaTcO4 - NaTcO4 = + 1.0000 Na+ + 1.0000 TcO4- - log_k 1.5208 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 + NaTcO4 = Na+ + TcO4- + log_k 1.5208 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 # Enthalpy of formation: 0 kcal/mol NaUO3 - NaUO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+ - log_k 8.3371 - -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 # Enthalpy of formation: -1494.9 kJ/mol - -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001 + -analytic -3.6363e+1 7.0505e-4 4.5359e+3 1.1828e+1 7.079e+1 # -Range: 0-300 Nahcolite - NaHCO3 = + 1.0000 HCO3- + 1.0000 Na+ - log_k -0.1118 - -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite # Enthalpy of formation: -226.4 kcal/mol - -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001 + -analytic -2.2282e+2 -5.9693e-2 5.4887e+3 8.9744e+1 8.5712e+1 # -Range: 0-300 Nantokite - CuCl = + 1.0000 Cl- + 1.0000 Cu+ - log_k -6.7623 - -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite # Enthalpy of formation: -137.329 kJ/mol - -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001 + -analytic -2.2442e+1 -1.1201e-2 -1.8709e+3 1.0221e+1 -3.1763e+1 # -Range: 0-200 Natrolite - Na2Al2Si3O10:2H2O +8.0000 H+ = + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O - log_k 18.5204 - -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O + log_k 18.5204 + -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite # Enthalpy of formation: -5718.56 kJ/mol - -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005 + -analytic -2.7712e+1 -2.7963e-3 1.6075e+4 1.5332e+0 -9.5765e+5 # -Range: 0-300 Natron - Na2CO3:10H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O - log_k 9.6102 - -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron # Enthalpy of formation: -4079.39 kJ/mol - -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001 + -analytic -1.9981e+2 -2.9247e-2 5.2937e+3 8.0973e+1 8.2662e+1 # -Range: 0-300 Natrosilite - Na2Si2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2 - log_k 18.1337 - -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite # Enthalpy of formation: -590.36 kcal/mol - -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006 + -analytic -2.7628e+1 1.6865e-2 1.3302e+4 4.2356e+0 -1.2828e+6 # -Range: 0-300 Naumannite - Ag2Se = + 1.0000 Se-- + 2.0000 Ag+ - log_k -57.4427 - -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite + Ag2Se = Se-2 + 2 Ag+ + log_k -57.4427 + -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite # Enthalpy of formation: -37.441 kJ/mol - -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002 + -analytic -5.3844e+1 -1.0965e-2 -1.4739e+4 1.9842e+1 -2.2998e+2 # -Range: 0-300 Nd - Nd +3.0000 H+ +0.7500 O2 = + 1.0000 Nd+++ + 1.5000 H2O - log_k 182.2233 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd + Nd + 3 H+ + 0.75 O2 = Nd+3 + 1.5 H2O + log_k 182.2233 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd # Enthalpy of formation: 0 kJ/mol - -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005 + -analytic -2.739e+2 -5.6545e-2 7.1502e+4 9.7969e+1 -8.2482e+5 # -Range: 0-300 Nd(OH)3 - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 18.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 + Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O + log_k 18.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 # Enthalpy of formation: 0 kcal/mol Nd(OH)3(am) - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 20.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) + Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O + log_k 20.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) # Enthalpy of formation: 0 kcal/mol Nd(OH)3(c) - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 15.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) + Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O + log_k 15.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) # Enthalpy of formation: 0 kcal/mol Nd2(CO3)3 - Nd2(CO3)3 +3.0000 H+ = + 2.0000 Nd+++ + 3.0000 HCO3- - log_k -3.6636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 + Nd2(CO3)3 + 3 H+ = 2 Nd+3 + 3 HCO3- + log_k -3.6636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 # Enthalpy of formation: 0 kcal/mol Nd2O3 - Nd2O3 +6.0000 H+ = + 2.0000 Nd+++ + 3.0000 H2O - log_k 58.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 + Nd2O3 + 6 H+ = 2 Nd+3 + 3 H2O + log_k 58.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 # Enthalpy of formation: 0 kcal/mol NdF3:.5H2O - NdF3:.5H2O = + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F- - log_k -18.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O + NdF3:.5H2O = 0.5 H2O + Nd+3 + 3 F- + log_k -18.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O # Enthalpy of formation: 0 kcal/mol NdOHCO3 - NdOHCO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++ - log_k 2.8239 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 + NdOHCO3 + 2 H+ = H2O + HCO3- + Nd+3 + log_k 2.8239 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 # Enthalpy of formation: 0 kcal/mol NdPO4:10H2O - NdPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O + NdPO4:10H2O + H+ = HPO4-2 + Nd+3 + 10 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O # Enthalpy of formation: 0 kcal/mol Nepheline - NaAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O - log_k 13.8006 - -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline # Enthalpy of formation: -500.241 kcal/mol - -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005 + -analytic -2.4856e+1 -8.8171e-3 8.5653e+3 6.0904e+0 -2.2786e+5 # -Range: 0-300 Nesquehonite - MgCO3:3H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O - log_k 4.9955 - -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite # Enthalpy of formation: -472.576 kcal/mol - -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006 + -analytic 1.3771e+2 -6.0397e-2 -3.5049e+4 -1.8831e+1 4.4213e+6 # -Range: 0-300 Ni - Ni +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ni++ - log_k 50.9914 - -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni # Enthalpy of formation: 0 kcal/mol - -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002 + -analytic -5.8308e+1 -2.0133e-2 1.8444e+4 2.159e+1 2.8781e+2 # -Range: 0-300 Ni(OH)2 - Ni(OH)2 +2.0000 H+ = + 1.0000 Ni++ + 2.0000 H2O - log_k 12.7485 - -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 # Enthalpy of formation: -529.998 kJ/mol - -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002 + -analytic -6.5279e+1 -5.9499e-3 7.3471e+3 2.229e+1 1.2479e+2 # -Range: 0-200 Ni2P2O7 - Ni2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 Ni++ - log_k -8.8991 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 + Ni2P2O7 + H2O = 2 HPO4-2 + 2 Ni+2 + log_k -8.8991 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 # Enthalpy of formation: 0 kcal/mol Ni2SiO4 - Ni2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++ - log_k 14.3416 - -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 # Enthalpy of formation: -341.705 kcal/mol - -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005 + -analytic -4.0414e+1 -1.1194e-2 9.6515e+3 1.2026e+1 -3.6336e+5 # -Range: 0-300 Ni3(PO4)2 - Ni3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ni++ - log_k -6.6414 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 + Ni3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ni+2 + log_k -6.6414 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 # Enthalpy of formation: 0 kcal/mol NiCO3 - NiCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Ni++ - log_k 3.5118 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 + NiCO3 + H+ = HCO3- + Ni+2 + log_k 3.5118 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 # Enthalpy of formation: 0 kcal/mol NiCl2 - NiCl2 = + 1.0000 Ni++ + 2.0000 Cl- - log_k 8.6113 - -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 # Enthalpy of formation: -305.336 kJ/mol - -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001 + -analytic -1.2416e+0 -2.3139e-2 2.6529e+3 3.1696e+0 4.5052e+1 # -Range: 0-200 NiCl2:2H2O - NiCl2:2H2O = + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O - log_k 3.9327 - -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O # Enthalpy of formation: -922.135 kJ/mol - -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001 + -analytic -4.8814e+1 -2.2602e-2 2.5951e+3 2.0518e+1 4.4086e+1 # -Range: 0-200 NiCl2:4H2O - NiCl2:4H2O = + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O - log_k 3.8561 - -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O + NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O + log_k 3.8561 + -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O # Enthalpy of formation: -1516.05 kJ/mol - -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001 + -analytic -1.0545e+2 -2.4691e-2 3.9978e+3 4.1727e+1 6.7926e+1 # -Range: 0-200 NiF2 - NiF2 = + 1.0000 Ni++ + 2.0000 F- - log_k 0.8772 - -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 + NiF2 = Ni+2 + 2 F- + log_k 0.8772 + -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 # Enthalpy of formation: -651.525 kJ/mol - -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002 + -analytic -2.5291e+2 -8.4179e-2 9.3429e+3 1.0002e+2 1.4586e+2 # -Range: 0-300 NiF2:4H2O - NiF2:4H2O = + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O - log_k -4.0588 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O + NiF2:4H2O = Ni+2 + 2 F- + 4 H2O + log_k -4.0588 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O # Enthalpy of formation: 0 kcal/mol NiSO4 - NiSO4 = + 1.0000 Ni++ + 1.0000 SO4-- - log_k 5.3197 - -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 # Enthalpy of formation: -873.066 kJ/mol - -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002 + -analytic -1.8878e+2 -7.6403e-2 7.9412e+3 7.6866e+1 1.2397e+2 # -Range: 0-300 NiSO4:6H2O(alpha) - NiSO4:6H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O - log_k -2.0072 - -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) # Enthalpy of formation: -2682.99 kJ/mol - -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001 + -analytic -1.1937e+2 -1.3785e-2 4.1543e+3 4.3454e+1 7.0587e+1 # -Range: 0-200 Nickelbischofite - NiCl2:6H2O = + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O - log_k 3.1681 - -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite # Enthalpy of formation: -2103.23 kJ/mol - -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001 + -analytic -1.434e+2 -2.1257e-2 5.1858e+3 5.4759e+1 8.8112e+1 # -Range: 0-200 Ningyoite - CaUP2O8:2H2O +2.0000 H+ = + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4-- - log_k -29.7931 - -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite # Enthalpy of formation: -1016.65 kcal/mol - -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001 + -analytic -1.0274e+2 -4.9041e-2 1.7779e+3 3.2973e+1 3.0227e+1 # -Range: 0-200 Niter - KNO3 = + 1.0000 K+ + 1.0000 NO3- - log_k -0.2061 - -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter # Enthalpy of formation: -494.46 kJ/mol - -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000 + -analytic -6.5607e+1 -2.8165e-2 -4.0131e+2 3.0361e+1 -6.2425e+0 # -Range: 0-300 Nitrobarite - Ba(NO3)2 = + 1.0000 Ba++ + 2.0000 NO3- - log_k -2.4523 - -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite + Ba(NO3)2 = Ba+2 + 2 NO3- + log_k -2.4523 + -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite # Enthalpy of formation: -992.082 kJ/mol - -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001 + -analytic -1.6179e+2 -6.5831e-2 1.2142e+3 7.0664e+1 1.8995e+1 # -Range: 0-300 Nontronite-Ca - Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.5822 - -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca + Ca.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca # Enthalpy of formation: -1166.7 kcal/mol - -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006 + -analytic 1.6291e+1 4.3557e-3 1.0221e+4 -1.869e+1 -1.5427e+6 # -Range: 0-300 Nontronite-Cs - Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 5.7975 - -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs + Cs.33Si4Fe1.67Mg.33H2O12 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Fe+3 + 4 H2O + 4 SiO2 + log_k 5.7975 + -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs # Enthalpy of formation: -1168.54 kcal/mol - -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006 + -analytic -1.1646e+1 1.0033e-2 1.7668e+4 -9.0129e+0 -2.0143e+6 # -Range: 0-300 Nontronite-H - H.33Fe2Al.33Si3.67H2O12 +6.9900 H+ = + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -12.5401 - -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H + H.33Fe2Al.33Si3.67H2O12 + 6.99 H+ = 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -12.5401 + -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H # Enthalpy of formation: -1147.12 kcal/mol - -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006 + -analytic 9.7794e+1 1.4055e-2 4.744e+3 -4.7272e+1 -1.2103e+6 # -Range: 0-300 Nontronite-K - K.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.8648 - -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K + K.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K # Enthalpy of formation: -1167.93 kcal/mol - -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006 + -analytic 1.363e+1 4.7708e-3 1.0073e+4 -1.7407e+1 -1.5803e+6 # -Range: 0-300 Nontronite-Mg - Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.6200 - -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg + Mg.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Mg+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -11.62 + -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg # Enthalpy of formation: -1162.93 kcal/mol - -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006 + -analytic 5.5961e+1 1.0139e-2 8.0777e+3 -3.3164e+1 -1.4031e+6 # -Range: 0-300 Nontronite-Na - Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.5263 - -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na + Na.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na # Enthalpy of formation: -1165.8 kcal/mol - -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006 + -analytic 6.7915e+1 1.2851e-2 7.1218e+3 -3.7112e+1 -1.3758e+6 # -Range: 0-300 Np - Np +4.0000 H+ +1.0000 O2 = + 1.0000 Np++++ + 2.0000 H2O - log_k 174.1077 - -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np + Np + 4 H+ + O2 = Np+4 + 2 H2O + log_k 174.1077 + -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np # Enthalpy of formation: 0 kJ/mol - -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002 + -analytic -3.2136e+1 -1.434e-2 5.7853e+4 6.6512e+0 9.0275e+2 # -Range: 0-300 Np(HPO4)2 - Np(HPO4)2 = + 1.0000 Np++++ + 2.0000 HPO4-- - log_k -30.9786 - -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 + Np(HPO4)2 = Np+4 + 2 HPO4-2 + log_k -30.9786 + -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 # Enthalpy of formation: -3121.54 kJ/mol - -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002 + -analytic -3.6627e+2 -1.3955e-1 7.137e+3 1.4261e+2 1.1147e+2 # -Range: 0-300 Np(OH)4 - Np(OH)4 +4.0000 H+ = + 1.0000 Np++++ + 4.0000 H2O - log_k 0.8103 - -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 + Np(OH)4 + 4 H+ = Np+4 + 4 H2O + log_k 0.8103 + -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 # Enthalpy of formation: -1620.86 kJ/mol - -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002 + -analytic -9.5122e+1 -1.0532e-2 7.1132e+3 3.0398e+1 1.1102e+2 # -Range: 0-300 Np2O5 - Np2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 NpO2+ - log_k 9.5000 - -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 + Np2O5 + 2 H+ = H2O + 2 NpO2+ + log_k 9.5 + -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 # Enthalpy of formation: -513.232 kcal/mol - -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003 + -analytic 5.9974e+3 1.4553e+0 -1.7396e+5 -2.3595e+3 -2.9689e+3 # -Range: 25-150 NpO2 - NpO2 +4.0000 H+ = + 1.0000 Np++++ + 2.0000 H2O - log_k -7.8026 - -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 + NpO2 + 4 H+ = Np+4 + 2 H2O + log_k -7.8026 + -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 # Enthalpy of formation: -1074.07 kJ/mol - -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001 + -analytic -7.0053e+1 -1.1017e-2 4.4742e+3 2.0421e+1 6.9836e+1 # -Range: 0-300 NpO2(OH)2 - NpO2(OH)2 +2.0000 H+ = + 1.0000 NpO2++ + 2.0000 H2O - log_k 5.9851 - -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 + NpO2(OH)2 + 2 H+ = NpO2+2 + 2 H2O + log_k 5.9851 + -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 # Enthalpy of formation: -1377.16 kJ/mol - -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001 + -analytic -2.7351e+1 -1.5987e-3 3.8301e+3 8.4735e+0 5.9773e+1 # -Range: 0-300 NpO2OH(am) - NpO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 NpO2+ - log_k 4.2364 - -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) + NpO2OH + H+ = H2O + NpO2+ + log_k 4.2364 + -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) # Enthalpy of formation: -1224.16 kJ/mol - -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001 + -analytic -3.8824e+0 6.7122e-3 2.539e+3 -9.704e-1 3.9619e+1 # -Range: 0-300 Okenite - CaSi2O4(OH)2:H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O - log_k 10.3816 - -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite # Enthalpy of formation: -749.641 kcal/mol - -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006 + -analytic -7.7353e+1 1.5091e-2 1.3023e+4 2.1337e+1 -1.1831e+6 # -Range: 0-300 Orpiment - As2S3 +6.0000 H2O = + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+ - log_k -79.4159 - -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment + As2S3 + 6 H2O = 2 H2AsO3- + 3 HS- + 5 H+ + log_k -79.4159 + -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment # Enthalpy of formation: -169.423 kJ/mol - -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002 + -analytic -3.3964e+2 -1.4977e-1 -1.5711e+4 1.4448e+2 -2.4505e+2 # -Range: 0-300 Otavite - CdCO3 +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HCO3- - log_k -1.7712 - -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite + CdCO3 + H+ = Cd+2 + HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite # Enthalpy of formation: 0 kcal/mol Ottemannite - Sn2S3 +3.0000 H+ = + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS- - log_k -46.2679 - -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite + Sn2S3 + 3 H+ = Sn+2 + Sn+4 + 3 HS- + log_k -46.2679 + -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite # Enthalpy of formation: -63 kcal/mol - -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002 + -analytic -6.2863e+1 -5.9171e-2 -1.3469e+4 3.2092e+1 -2.287e+2 # -Range: 0-200 Oxychloride-Mg - Mg2Cl(OH)3:4H2O +3.0000 H+ = + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O - log_k 25.8319 - -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg + Mg2Cl(OH)3:4H2O + 3 H+ = Cl- + 2 Mg+2 + 7 H2O + log_k 25.8319 + -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg # Enthalpy of formation: 0 kcal/mol P - P +1.5000 H2O +1.2500 O2 = + 1.0000 HPO4-- + 2.0000 H+ - log_k 132.1032 - -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P # Enthalpy of formation: 0 kJ/mol - -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002 + -analytic -9.2727e+1 -6.8342e-2 4.3465e+4 4.0156e+1 6.7826e+2 # -Range: 0-300 Paragonite - NaAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O - log_k 17.5220 - -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.522 + -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite # Enthalpy of formation: -1416.96 kcal/mol - -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005 + -analytic 3.5507e+1 -1.072e-2 1.3519e+4 -2.2283e+1 -4.5657e+5 # -Range: 0-300 Paralaurionite - PbClOH +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++ - log_k 0.2035 - -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite + PbClOH + H+ = Cl- + H2O + Pb+2 + log_k 0.2035 + -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite # Enthalpy of formation: -460.417 kJ/mol - -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000 + -analytic -1.1245e+1 -1.052e-2 -5.3551e+2 6.6175e+0 -9.0896e+0 # -Range: 0-200 Pargasite - NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+ = + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O - log_k 101.9939 - -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite # Enthalpy of formation: -3016.62 kcal/mol - -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006 + -analytic -6.7889e+1 -3.7817e-2 5.0493e+4 9.2705e+0 -1.0163e+6 # -Range: 0-300 Parsonsite - Pb2UO2(PO4)2:2H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++ - log_k -27.7911 - -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite + Pb2UO2(PO4)2:2H2O + 2 H+ = UO2+2 + 2 H2O + 2 HPO4-2 + 2 Pb+2 + log_k -27.7911 + -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite # Enthalpy of formation: 0 kcal/mol Pb - Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ - log_k 47.1871 - -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb + Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 + log_k 47.1871 + -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb # Enthalpy of formation: 0 kJ/mol - -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002 + -analytic -3.1784e+1 -1.4816e-2 1.4984e+4 1.3383e+1 2.3381e+2 # -Range: 0-300 Pb(H2PO4)2 - Pb(H2PO4)2 = + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4-- - log_k -9.8400 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 + Pb(H2PO4)2 = Pb+2 + 2 H+ + 2 HPO4-2 + log_k -9.84 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 # Enthalpy of formation: 0 kcal/mol Pb(IO3)2 - Pb(IO3)2 = + 1.0000 Pb++ + 2.0000 IO3- - log_k -12.5173 - -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 + Pb(IO3)2 = Pb+2 + 2 IO3- + log_k -12.5173 + -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 # Enthalpy of formation: -495.525 kJ/mol - -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001 + -analytic -5.3573e+0 -1.4164e-2 -3.6236e+3 3.7209e+0 -6.1532e+1 # -Range: 0-200 Pb(N3)2(mono) - Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- - log_k -8.3583 - -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) + Pb(N3)2 = Pb+2 + 2 N3- + log_k -8.3583 + -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) # Enthalpy of formation: 478.251 kJ/mol - -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002 + -analytic 6.0051e+1 -1.1168e-2 -7.0041e+3 -1.6812e+1 -1.1896e+2 # -Range: 0-200 Pb(N3)2(orth) - Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- - log_k -8.7963 - -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) + Pb(N3)2 = Pb+2 + 2 N3- + log_k -8.7963 + -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) # Enthalpy of formation: 476.139 kJ/mol - -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002 + -analytic 5.9779e+1 -1.1215e-2 -7.1081e+3 -1.6732e+1 -1.2073e+2 # -Range: 0-200 Pb(Thiocyanate)2 - Pb(Thiocyanate)2 = + 1.0000 Pb++ + 2.0000 Thiocyanate- - log_k -0.0910 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 + Pb(Thiocyanate)2 = Pb+2 + 2 Thiocyanate- + log_k -0.091 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 # Enthalpy of formation: 151.212 kJ/mol - -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005 + -analytic 7.4247e+0 -1.6226e-2 0e+0 0e+0 -2.3938e+5 # -Range: 0-200 Pb2Cl2CO3 - Pb2Cl2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ - log_k -9.6180 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 + Pb2Cl2CO3 + H+ = HCO3- + 2 Cl- + 2 Pb+2 + log_k -9.618 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 # Enthalpy of formation: 0 kcal/mol Pb2Cl5NH4 - Pb2Cl5NH4 = + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl- - log_k -19.6100 - -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 + Pb2Cl5NH4 = H+ + NH3 + 2 Pb+2 + 5 Cl- + log_k -19.61 + -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 # Enthalpy of formation: -1034.51 kJ/mol - -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002 + -analytic 1.3149e+1 -4.8598e-2 -9.8473e+3 5.9552e+0 -1.6723e+2 # -Range: 0-200 Pb2O(N3)2 - Pb2O(N3)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++ - log_k -13.7066 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 + Pb2O(N3)2 + 2 H+ = H2O + 2 N3- + 2 Pb+2 + log_k -13.7066 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 # Enthalpy of formation: 0 kcal/mol Pb2SiO4 - Pb2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++ - log_k 18.0370 - -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 + Pb2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Pb+2 + log_k 18.037 + -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 # Enthalpy of formation: -1363.55 kJ/mol - -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001 + -analytic 2.7287e+2 6.3875e-2 -3.7001e+3 -1.0568e+2 -6.2927e+1 # -Range: 0-200 Pb3(PO4)2 - Pb3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Pb++ - log_k -19.9744 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 + Pb3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Pb+2 + log_k -19.9744 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 # Enthalpy of formation: 0 kcal/mol Pb3SO6 - Pb3SO6 +4.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++ - log_k 10.5981 - -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 + Pb3SO6 + 4 H+ = SO4-2 + 2 H2O + 3 Pb+2 + log_k 10.5981 + -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 # Enthalpy of formation: -1399.17 kJ/mol - -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001 + -analytic -5.3308e+0 -1.8639e-2 3.0245e+3 4.576e+0 5.1362e+1 # -Range: 0-200 Pb4Cl2(OH)6 - Pb4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O - log_k 17.2793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 + Pb4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Pb+2 + 6 H2O + log_k 17.2793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 # Enthalpy of formation: 0 kcal/mol Pb4O(PO4)2 - Pb4O(PO4)2 +4.0000 H+ = + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++ - log_k -12.5727 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 + Pb4O(PO4)2 + 4 H+ = H2O + 2 HPO4-2 + 4 Pb+2 + log_k -12.5727 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 # Enthalpy of formation: 0 kcal/mol Pb4SO7 - Pb4SO7 +6.0000 H+ = + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++ - log_k 21.7354 - -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 + Pb4SO7 + 6 H+ = SO4-2 + 3 H2O + 4 Pb+2 + log_k 21.7354 + -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 # Enthalpy of formation: -1626.87 kJ/mol - -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002 + -analytic -2.6884e+1 -2.1429e-2 6.839e+3 1.2951e+1 1.1614e+2 # -Range: 0-200 PbBr2 - PbBr2 = + 1.0000 Pb++ + 2.0000 Br- - log_k -5.2413 - -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 + PbBr2 = Pb+2 + 2 Br- + log_k -5.2413 + -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 # Enthalpy of formation: -278.47 kJ/mol - -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001 + -analytic 3.0977e+1 -1.6567e-2 -4.2879e+3 -6.8329e+0 -7.2825e+1 # -Range: 0-200 PbBrF - PbBrF = + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++ - log_k -8.0418 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF + PbBrF = Br- + F- + Pb+2 + log_k -8.0418 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF # Enthalpy of formation: 0 kcal/mol PbCO3.PbO - PbCO3.PbO +3.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++ - log_k 9.6711 - -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO + PbCO3PbO + 3 H+ = H2O + HCO3- + 2 Pb+2 + log_k 9.6711 + -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO # Enthalpy of formation: -918.502 kJ/mol - -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001 + -analytic -4.216e+1 -1.4124e-2 3.8661e+3 1.7404e+1 6.5667e+1 # -Range: 0-200 PbF2 - PbF2 = + 1.0000 Pb++ + 2.0000 F- - log_k -5.2047 - -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 + PbF2 = Pb+2 + 2 F- + log_k -5.2047 + -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 # Enthalpy of formation: -663.937 kJ/mol - -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001 + -analytic -2.2712e+2 -7.9552e-2 5.2198e+3 9.2173e+1 8.1516e+1 # -Range: 0-300 PbFCl - PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ - log_k -8.9820 - -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl + PbFCl = Cl- + F- + Pb+2 + log_k -8.982 + -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl # Enthalpy of formation: -534.692 kJ/mol - -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001 + -analytic 6.1688e+0 -2.0732e-2 -3.4666e+3 1.0697e+0 -5.8869e+1 # -Range: 0-200 PbHPO4 - PbHPO4 = + 1.0000 HPO4-- + 1.0000 Pb++ - log_k -15.7275 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 + PbHPO4 = HPO4-2 + Pb+2 + log_k -15.7275 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 # Enthalpy of formation: 0 kcal/mol PbI2 - PbI2 = + 1.0000 Pb++ + 2.0000 I- - log_k -8.0418 - -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 + PbI2 = Pb+2 + 2 I- + log_k -8.0418 + -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 # Enthalpy of formation: -175.456 kJ/mol - -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000 + -analytic 1.5277e+1 -2.0582e-2 -5.1256e+3 0e+0 0e+0 # -Range: 0-200 PbSO4(NH3)2 - PbSO4(NH3)2 = + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3 - log_k -2.0213 - -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 + PbSO4(NH3)2 = Pb+2 + SO4-2 + 2 NH3 + log_k -2.0213 + -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 # Enthalpy of formation: -1099.64 kJ/mol - -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001 + -analytic 3.5718e-1 -1.0192e-2 -2.0095e+3 2.9853e+0 -3.4124e+1 # -Range: 0-200 PbSO4(NH3)4 - PbSO4(NH3)4 = + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3 - log_k 1.5024 - -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 + PbSO4(NH3)4 = Pb+2 + SO4-2 + 4 NH3 + log_k 1.5024 + -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 # Enthalpy of formation: -1265.18 kJ/mol - -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000 + -analytic -4.108e+1 -7.2307e-3 6.6637e+1 1.7984e+1 1.146e+0 # -Range: 0-200 PbSeO4 - PbSeO4 = + 1.0000 Pb++ + 1.0000 SeO4-- - log_k -6.9372 - -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 + PbSeO4 = Pb+2 + SeO4-2 + log_k -6.9372 + -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 # Enthalpy of formation: -609.125 kJ/mol - -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001 + -analytic 3.1292e+1 -1.4192e-2 -3.098e+3 -9.5448e+0 -5.2618e+1 # -Range: 0-200 Pd - Pd +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pd++ - log_k 12.0688 - -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd + Pd + 2 H+ + 0.5 O2 = H2O + Pd+2 + log_k 12.0688 + -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd # Enthalpy of formation: 0 kcal/mol - -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002 + -analytic -6.253e+1 -1.9774e-2 6.7013e+3 2.3441e+1 1.0459e+2 # -Range: 0-300 PdO - PdO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pd++ - log_k 0.0643 - -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO + PdO + 2 H+ = H2O + Pd+2 + log_k 0.0643 + -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO # Enthalpy of formation: -20.4 kcal/mol - -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001 + -analytic -8.8921e+1 -1.9031e-2 3.8537e+3 3.3028e+1 6.0159e+1 # -Range: 0-300 Penroseite - NiSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se-- - log_k -98.8004 - -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite + NiSe2 + H2O = 0.5 O2 + Ni+2 + 2 H+ + 2 Se-2 + log_k -98.8004 + -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite # Enthalpy of formation: -26 kcal/mol - -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002 + -analytic -4.7339e+1 -1.2035e-2 -2.3589e+4 1.2624e+1 -3.6808e+2 # -Range: 0-300 Pentahydrite - MgSO4:5H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O - log_k -1.3872 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite + MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O + log_k -1.3872 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite # Enthalpy of formation: 0 kcal/mol Periclase - MgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ - log_k 21.3354 - -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase # Enthalpy of formation: -143.8 kcal/mol - -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002 + -analytic -8.8465e+1 -1.839e-2 1.0414e+4 3.2469e+1 1.6253e+2 # -Range: 0-300 Petalite - LiAlSi4O10 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2 - log_k -3.8153 - -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite # Enthalpy of formation: -4886.15 kJ/mol - -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006 + -analytic -6.6355e+0 2.4316e-2 1.5949e+4 -1.3341e+1 -2.2265e+6 # -Range: 0-300 Phlogopite - KAlMg3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O - log_k 37.4400 - -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.44 + -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite # Enthalpy of formation: -1488.07 kcal/mol - -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005 + -analytic -8.773e+1 -1.7253e-2 2.3748e+4 2.4465e+1 -8.9045e+5 # -Range: 0-300 Phosgenite - Pb2(CO3)Cl2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ - log_k -9.6355 - -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite + Pb2(CO3)Cl2 + H+ = HCO3- + 2 Cl- + 2 Pb+2 + log_k -9.6355 + -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite # Enthalpy of formation: -1071.34 kJ/mol - -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001 + -analytic 3.4909e+0 -2.9365e-2 -4.6327e+3 4.5068e+0 -7.8671e+1 # -Range: 0-200 Picromerite - K2Mg(SO4)2:6H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O - log_k -4.4396 - -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite + K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O + log_k -4.4396 + -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite # Enthalpy of formation: 0 kcal/mol Pirssonite - Na2Ca(CO3)2:2H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+ - log_k 11.3230 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite + Na2Ca(CO3)2:2H2O + 2 H+ = Ca+2 + 2 H2O + 2 HCO3- + 2 Na+ + log_k 11.323 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite # Enthalpy of formation: 0 kcal/mol Plattnerite - PbO2 +4.0000 H+ = + 1.0000 Pb++++ + 2.0000 H2O - log_k -7.9661 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite + PbO2 + 4 H+ = Pb+4 + 2 H2O + log_k -7.9661 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite # Enthalpy of formation: -277.363 kJ/mol Plumbogummite - PbAl3(PO4)2(OH)5:H2O +7.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k -8.1463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite + PbAl3(PO4)2(OH)5:H2O + 7 H+ = Pb+2 + 2 HPO4-2 + 3 Al+3 + 6 H2O + log_k -8.1463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite # Enthalpy of formation: 0 kcal/mol Pm - Pm +3.0000 H+ +0.7500 O2 = + 1.0000 Pm+++ + 1.5000 H2O - log_k 180.6737 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm + Pm + 3 H+ + 0.75 O2 = Pm+3 + 1.5 H2O + log_k 180.6737 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm # Enthalpy of formation: 0 kcal/mol Pm(OH)3 - Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O - log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 + Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 # Enthalpy of formation: 0 kcal/mol Pm(OH)3(am) - Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O - log_k 18.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) + Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O + log_k 18.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) # Enthalpy of formation: 0 kcal/mol Pm2(CO3)3 - Pm2(CO3)3 +3.0000 H+ = + 2.0000 Pm+++ + 3.0000 HCO3- - log_k -3.5636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 + Pm2(CO3)3 + 3 H+ = 2 Pm+3 + 3 HCO3- + log_k -3.5636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 # Enthalpy of formation: 0 kcal/mol Pm2O3 - Pm2O3 +6.0000 H+ = + 2.0000 Pm+++ + 3.0000 H2O - log_k 48.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 + Pm2O3 + 6 H+ = 2 Pm+3 + 3 H2O + log_k 48.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 # Enthalpy of formation: 0 kcal/mol PmF3:.5H2O - PmF3:.5H2O = + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F- - log_k -18.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O + PmF3:.5H2O = 0.5 H2O + Pm+3 + 3 F- + log_k -18.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O # Enthalpy of formation: 0 kcal/mol PmPO4:10H2O - PmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O + PmPO4:10H2O + H+ = HPO4-2 + Pm+3 + 10 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O # Enthalpy of formation: 0 kcal/mol Polydymite - Ni3S4 +2.0000 H+ = + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++ - log_k -48.9062 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite # Enthalpy of formation: -78.014 kcal/mol - -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002 + -analytic -1.803e+1 -4.6945e-2 -1.1557e+4 8.8339e+0 -1.9625e+2 # -Range: 0-200 Polyhalite - K2MgCa2(SO4)4:2H2O = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4-- - log_k -14.3124 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite + K2MgCa2(SO4)4:2H2O = Mg+2 + 2 Ca+2 + 2 H2O + 2 K+ + 4 SO4-2 + log_k -14.3124 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite # Enthalpy of formation: 0 kcal/mol Portlandite - Ca(OH)2 +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O - log_k 22.5552 - -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite # Enthalpy of formation: -986.074 kJ/mol - -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002 + -analytic -8.3848e+1 -1.8373e-2 9.3154e+3 3.2584e+1 1.4538e+2 # -Range: 0-300 Pr - Pr +3.0000 H+ +0.7500 O2 = + 1.0000 Pr+++ + 1.5000 H2O - log_k 183.6893 - -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr + Pr + 3 H+ + 0.75 O2 = Pr+3 + 1.5 H2O + log_k 183.6893 + -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr # Enthalpy of formation: 0 kJ/mol - -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006 + -analytic -4.1136e+2 -7.5853e-2 7.9974e+4 1.4718e+2 -1.3148e+6 # -Range: 0-300 Pr(OH)3 - Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O - log_k 19.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 + Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O + log_k 19.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 # Enthalpy of formation: 0 kcal/mol Pr(OH)3(am) - Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O - log_k 21.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) + Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O + log_k 21.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) # Enthalpy of formation: 0 kcal/mol Pr2(CO3)3 - Pr2(CO3)3 +3.0000 H+ = + 2.0000 Pr+++ + 3.0000 HCO3- - log_k -3.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 + Pr2(CO3)3 + 3 H+ = 2 Pr+3 + 3 HCO3- + log_k -3.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 # Enthalpy of formation: 0 kcal/mol Pr2O3 - Pr2O3 +6.0000 H+ = + 2.0000 Pr+++ + 3.0000 H2O - log_k 61.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 + Pr2O3 + 6 H+ = 2 Pr+3 + 3 H2O + log_k 61.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 # Enthalpy of formation: 0 kcal/mol PrF3:.5H2O - PrF3:.5H2O = + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F- - log_k -18.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O + PrF3:.5H2O = 0.5 H2O + Pr+3 + 3 F- + log_k -18.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O # Enthalpy of formation: 0 kcal/mol PrPO4:10H2O - PrPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O - log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O + PrPO4:10H2O + H+ = HPO4-2 + Pr+3 + 10 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O # Enthalpy of formation: 0 kcal/mol Prehnite - Ca2Al2Si3O10(OH)2 +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 32.9305 - -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite # Enthalpy of formation: -1481.65 kcal/mol - -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005 + -analytic -3.5763e+1 -2.1396e-2 2.0167e+4 6.3554e+0 -7.4967e+5 # -Range: 0-300 Przhevalskite - Pb(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -20.0403 - -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite + Pb(UO2)2(PO4)2 + 2 H+ = Pb+2 + 2 HPO4-2 + 2 UO2+2 + log_k -20.0403 + -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite # Enthalpy of formation: -1087.51 kcal/mol - -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001 + -analytic -2.9817e+1 -4.0756e-2 1.0077e+3 7.4885e+0 1.7122e+1 # -Range: 0-200 Pseudowollastonite - CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 - log_k 13.9997 - -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite # Enthalpy of formation: -388.9 kcal/mol - -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005 + -analytic 2.6691e+1 6.3323e-3 5.5723e+3 -1.1822e+1 -3.6038e+5 # -Range: 0-300 Pu - Pu +4.0000 H+ +1.0000 O2 = + 1.0000 Pu++++ + 2.0000 H2O - log_k 170.3761 - -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu + Pu + 4 H+ + O2 = Pu+4 + 2 H2O + log_k 170.3761 + -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu # Enthalpy of formation: 0 kJ/mol - -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005 + -analytic -1.9321e+2 -3.4314e-2 6.6737e+4 6.3552e+1 -6.4737e+5 # -Range: 0-300 Pu(HPO4)2 - Pu(HPO4)2 = + 1.0000 Pu++++ + 2.0000 HPO4-- - log_k -27.7025 - -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 + Pu(HPO4)2 = Pu+4 + 2 HPO4-2 + log_k -27.7025 + -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 # Enthalpy of formation: -3086.61 kJ/mol - -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002 + -analytic -3.6565e+2 -1.3961e-1 7.9105e+3 1.4265e+2 1.2354e+2 # -Range: 0-300 Pu(OH)3 - Pu(OH)3 +3.0000 H+ = + 1.0000 Pu+++ + 3.0000 H2O - log_k 22.4499 - -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 + Pu(OH)3 + 3 H+ = Pu+3 + 3 H2O + log_k 22.4499 + -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 # Enthalpy of formation: -1301 kJ/mol - -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002 + -analytic -6.1342e+1 -8.6952e-3 9.7733e+3 2.1664e+1 1.5252e+2 # -Range: 0-300 Pu(OH)4 - Pu(OH)4 +4.0000 H+ = + 1.0000 Pu++++ + 4.0000 H2O - log_k 0.7578 - -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 + Pu(OH)4 + 4 H+ = Pu+4 + 4 H2O + log_k 0.7578 + -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 # Enthalpy of formation: -1610.59 kJ/mol - -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002 + -analytic -9.3473e+1 -1.0579e-2 6.5974e+3 3.0415e+1 1.0297e+2 # -Range: 0-300 Pu2O3 - Pu2O3 +6.0000 H+ = + 2.0000 Pu+++ + 3.0000 H2O - log_k 48.1332 - -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 + Pu2O3 + 6 H+ = 2 Pu+3 + 3 H2O + log_k 48.1332 + -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 # Enthalpy of formation: -1680.36 kJ/mol - -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002 + -analytic -8.7831e+1 -1.9784e-2 2.0832e+4 2.9096e+1 3.2509e+2 # -Range: 0-300 PuF3 - PuF3 = + 1.0000 Pu+++ + 3.0000 F- - log_k -10.1872 - -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 + PuF3 = Pu+3 + 3 F- + log_k -10.1872 + -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 # Enthalpy of formation: -1551.33 kJ/mol - -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002 + -analytic -3.1104e+2 -1.0854e-1 8.7435e+3 1.2279e+2 1.3653e+2 # -Range: 0-300 PuF4 - PuF4 = + 1.0000 Pu++++ + 4.0000 F- - log_k -13.2091 - -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 + PuF4 = Pu+4 + 4 F- + log_k -13.2091 + -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 # Enthalpy of formation: -1777.24 kJ/mol - -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002 + -analytic -4.3072e+2 -1.45e-1 1.4076e+4 1.6709e+2 2.1977e+2 # -Range: 0-300 PuO2 - PuO2 +4.0000 H+ = + 1.0000 Pu++++ + 2.0000 H2O - log_k -7.3646 - -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 + PuO2 + 4 H+ = Pu+4 + 2 H2O + log_k -7.3646 + -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 # Enthalpy of formation: -1055.69 kJ/mol - -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001 + -analytic -7.1933e+1 -1.1841e-2 4.4494e+3 2.1491e+1 6.945e+1 # -Range: 0-300 PuO2(OH)2 - PuO2(OH)2 +2.0000 H+ = + 1.0000 PuO2++ + 2.0000 H2O - log_k 3.5499 - -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 + PuO2(OH)2 + 2 H+ = PuO2+2 + 2 H2O + log_k 3.5499 + -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 # Enthalpy of formation: -1357.52 kJ/mol - -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001 + -analytic -2.6536e+1 -1.6542e-3 2.8262e+3 8.5277e+0 4.4108e+1 # -Range: 0-300 PuO2HPO4 - PuO2HPO4 = + 1.0000 HPO4-- + 1.0000 PuO2++ - log_k -12.6074 - -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 + PuO2HPO4 = HPO4-2 + PuO2+2 + log_k -12.6074 + -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 # Enthalpy of formation: -2103.55 kJ/mol - -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001 + -analytic -1.6296e+2 -6.6166e-2 3.0557e+3 6.4577e+1 4.7729e+1 # -Range: 0-300 PuO2OH(am) - PuO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 PuO2+ - log_k 5.4628 - -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) + PuO2OH + H+ = H2O + PuO2+ + log_k 5.4628 + -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) # Enthalpy of formation: -1157.53 kJ/mol - -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001 + -analytic -3.1316e+0 6.7573e-3 2.6884e+3 -9.8622e-1 4.1951e+1 # -Range: 0-300 Pyrite - FeS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS- - log_k -24.6534 - -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite # Enthalpy of formation: -41 kcal/mol - -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000 + -analytic -2.4195e+2 -8.7948e-2 -6.2911e+2 9.9248e+1 -9.7454e+0 # -Range: 0-300 Pyrolusite - MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- - log_k -17.6439 - -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite # Enthalpy of formation: -520.031 kJ/mol - -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001 + -analytic -1.1541e+2 -4.1665e-2 -1.896e+3 4.7094e+1 -2.9551e+1 # -Range: 0-300 Pyromorphite - Pb5(PO4)3Cl +3.0000 H+ = + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++ - log_k -47.8954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite + Pb5(PO4)3Cl + 3 H+ = Cl- + 3 HPO4-2 + 5 Pb+2 + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite # Enthalpy of formation: 0 kcal/mol Pyromorphite-OH - Pb5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++ - log_k -26.2653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH + Pb5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Pb+2 + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH # Enthalpy of formation: 0 kcal/mol Pyrophyllite - Al2Si4O10(OH)2 +6.0000 H+ = + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 0.4397 - -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite # Enthalpy of formation: -1345.31 kcal/mol - -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006 + -analytic 1.1066e+1 1.2707e-2 1.6417e+4 -1.9596e+1 -1.8791e+6 # -Range: 0-300 Pyrrhotite - FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- - log_k -3.7193 - -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite # Enthalpy of formation: -24 kcal/mol - -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001 + -analytic -1.5785e+2 -5.2258e-2 3.9711e+3 6.3195e+1 6.2012e+1 # -Range: 0-300 Quartz - SiO2 = + 1.0000 SiO2 - log_k -3.9993 - -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz # Enthalpy of formation: -217.65 kcal/mol - -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005 + -analytic 7.7698e-2 1.0612e-2 3.4651e+3 -4.3551e+0 -7.2138e+5 # -Range: 0-300 Ra - Ra +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ra++ - log_k 141.3711 - -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra + Ra + 2 H+ + 0.5 O2 = H2O + Ra+2 + log_k 141.3711 + -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra # Enthalpy of formation: 0 kJ/mol - -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002 + -analytic 4.9867e+1 5.9412e-3 4.0293e+4 -1.8356e+1 6.8421e+2 # -Range: 0-200 Ra(NO3)2 - Ra(NO3)2 = + 1.0000 Ra++ + 2.0000 NO3- - log_k -2.2419 - -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 + Ra(NO3)2 = Ra+2 + 2 NO3- + log_k -2.2419 + -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 # Enthalpy of formation: -991.706 kJ/mol - -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001 + -analytic 2.2001e+1 -9.5263e-3 -3.9389e+3 -3.3143e+0 -6.6896e+1 # -Range: 0-200 RaCl2:2H2O - RaCl2:2H2O = + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O - log_k -0.7647 - -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O + RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O + log_k -0.7647 + -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O # Enthalpy of formation: -1466.07 kJ/mol - -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001 + -analytic -2.5033e+1 -1.8918e-2 -1.5713e+3 1.4213e+1 -2.6673e+1 # -Range: 0-200 RaSO4 - RaSO4 = + 1.0000 Ra++ + 1.0000 SO4-- - log_k -10.4499 - -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 + RaSO4 = Ra+2 + SO4-2 + log_k -10.4499 + -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 # Enthalpy of formation: -1477.51 kJ/mol - -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001 + -analytic 4.8025e+1 -1.1376e-2 -5.1347e+3 -1.5306e+1 -8.7211e+1 # -Range: 0-200 Rankinite - Ca3Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O - log_k 51.9078 - -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite # Enthalpy of formation: -941.7 kcal/mol - -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005 + -analytic -9.6393e+1 -1.6592e-2 2.4832e+4 3.2541e+1 -9.463e+5 # -Range: 0-300 Rb - Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ - log_k 71.1987 - -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb + Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+ + log_k 71.1987 + -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb # Enthalpy of formation: 0 kJ/mol - -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002 + -analytic -2.1179e+1 -8.7978e-3 2.0934e+4 1.0011e+1 3.2667e+2 # -Range: 0-300 Rb2UO4 - Rb2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+ - log_k 34.0089 - -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 + Rb2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Rb+ + log_k 34.0089 + -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 # Enthalpy of formation: -1922.7 kJ/mol - -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002 + -analytic -3.8205e+1 3.1862e-3 1.0973e+4 1.3925e+1 1.8636e+2 # -Range: 0-200 Re - Re +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 ReO4- - log_k 105.9749 - -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re + Re + 1.75 O2 + 0.5 H2O = H+ + ReO4- + log_k 105.9749 + -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re # Enthalpy of formation: 0 kJ/mol - -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000 + -analytic 1.4535e+1 -2.9877e-2 2.991e+4 0e+0 0e+0 # -Range: 0-300 Realgar - AsS +2.0000 H2O = + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+ - log_k -60.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar + AsS + 2 H2O = 0.5 S2O4-2 + AsH3 + H+ + log_k -60.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar # Enthalpy of formation: -71.406 kJ/mol Rhodochrosite - MnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mn++ - log_k -0.1928 - -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite # Enthalpy of formation: -212.521 kcal/mol - -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 + -analytic -1.6195e+2 -4.9344e-2 5.0937e+3 6.4402e+1 7.9531e+1 # -Range: 0-300 Rhodonite - MnSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2 - log_k 9.7301 - -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite # Enthalpy of formation: -1319.42 kJ/mol - -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005 + -analytic 2.0585e+1 4.9941e-3 4.5816e+3 -9.8212e+0 -3.0658e+5 # -Range: 0-300 Ripidolite-14A - Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O - log_k 60.9638 - -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A # Enthalpy of formation: -1947.87 kcal/mol - -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002 + -analytic -1.8376e+2 -6.1934e-2 3.2458e+4 6.229e+1 5.0653e+2 # -Range: 0-300 Ripidolite-7A - Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O - log_k 64.3371 - -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 64.3371 + -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A # Enthalpy of formation: -1944.56 kcal/mol - -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002 + -analytic -1.9557e+2 -6.3779e-2 3.3634e+4 6.7057e+1 5.2489e+2 # -Range: 0-300 Romarchite - SnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sn++ - log_k 1.3625 - -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite + SnO + 2 H+ = H2O + Sn+2 + log_k 1.3625 + -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite # Enthalpy of formation: -68.34 kcal/mol - -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001 + -analytic -6.3187e+1 -1.5821e-2 2.2786e+3 2.49e+1 3.5574e+1 # -Range: 0-300 Ru - Ru +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ru++ - log_k 16.6701 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru + Ru + 2 H+ + 0.5 O2 = H2O + Ru+2 + log_k 16.6701 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru # Enthalpy of formation: 0 kJ/mol Ru(OH)3:H2O(am) - Ru(OH)3:H2O +3.0000 H+ = + 1.0000 Ru+++ + 4.0000 H2O - log_k 1.6338 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) + Ru(OH)3:H2O + 3 H+ = Ru+3 + 4 H2O + log_k 1.6338 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) # Enthalpy of formation: 0 kcal/mol RuBr3 - RuBr3 = + 1.0000 Ru+++ + 3.0000 Br- - log_k 3.1479 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 + RuBr3 = Ru+3 + 3 Br- + log_k 3.1479 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 # Enthalpy of formation: -147.76 kJ/mol RuCl3 - RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- - log_k 10.8215 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 + RuCl3 = Ru+3 + 3 Cl- + log_k 10.8215 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 # Enthalpy of formation: -221.291 kJ/mol RuI3 - RuI3 = + 1.0000 Ru+++ + 3.0000 I- - log_k -12.4614 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 + RuI3 = Ru+3 + 3 I- + log_k -12.4614 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 # Enthalpy of formation: -58.425 kJ/mol RuO2 - RuO2 +2.0000 H+ = + 1.0000 Ru(OH)2++ - log_k -5.4835 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 + RuO2 + 2 H+ = Ru(OH)2+2 + log_k -5.4835 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 # Enthalpy of formation: -307.233 kJ/mol RuO2:2H2O(am) - RuO2:2H2O +2.0000 H+ = + 1.0000 Ru(OH)2++ + 2.0000 H2O - log_k 0.9045 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) + RuO2:2H2O + 2 H+ = Ru(OH)2+2 + 2 H2O + log_k 0.9045 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) # Enthalpy of formation: 0 kcal/mol RuO4 - RuO4 = + 1.0000 RuO4 - log_k -0.9636 - -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 + RuO4 = RuO4 + log_k -0.9636 + -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 # Enthalpy of formation: -244.447 kJ/mol RuSe2 - RuSe2 +2.0000 H2O = + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se-- - log_k -113.7236 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 + RuSe2 + 2 H2O = Ru(OH)2+2 + 2 H+ + 2 Se-2 + log_k -113.7236 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 # Enthalpy of formation: -146.274 kJ/mol Rutherfordine - UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ - log_k -4.1064 - -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine # Enthalpy of formation: -1689.53 kJ/mol - -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001 + -analytic -8.8224e+1 -3.1434e-2 2.6675e+3 3.4161e+1 4.165e+1 # -Range: 0-300 Rutile - TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 - log_k -9.6452 - -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 + -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile # Enthalpy of formation: -226.107 kcal/mol S - S +1.0000 H2O = + 0.5000 O2 + 1.0000 H+ + 1.0000 HS- - log_k -45.0980 - -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.098 + -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S # Enthalpy of formation: 0 kJ/mol - -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002 + -analytic -8.8928e+1 -2.8454e-2 -1.1516e+4 3.6747e+1 -1.7966e+2 # -Range: 0-300 Safflorite - CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2 = + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3- - log_k -3.6419 - -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite + CoAs2 + 2 H2O + H+ + 0.5 O2 = AsH3 + Co+2 + H2AsO3- + log_k -3.6419 + -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite # Enthalpy of formation: -23.087 kcal/mol Saleeite - Mg(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -19.4575 - -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite # Enthalpy of formation: -1189.61 kcal/mol - -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001 + -analytic -6.0028e+1 -4.4391e-2 3.9168e+3 1.6428e+1 6.6533e+1 # -Range: 0-200 Sanbornite - BaSi2O5 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2 - log_k 9.4753 - -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite + BaSi2O5 + 2 H+ = Ba+2 + H2O + 2 SiO2 + log_k 9.4753 + -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite # Enthalpy of formation: -2547.8 kJ/mol - -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006 + -analytic -2.5381e+1 1.2999e-2 1.233e+4 2.1053e+0 -1.3913e+6 # -Range: 0-300 Sanidine_high - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k 0.9239 - -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high # Enthalpy of formation: -946.538 kcal/mol - -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006 + -analytic -3.4889e+0 1.4495e-2 1.2856e+4 -9.8978e+0 -1.6572e+6 # -Range: 0-300 Saponite-Ca - Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.2900 - -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca + Ca.165Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 26.29 + -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca # Enthalpy of formation: -1436.51 kcal/mol - -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006 + -analytic -4.6904e+1 6.2555e-3 2.2572e+4 5.3198e+0 -1.5725e+6 # -Range: 0-300 Saponite-Cs - Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 25.8528 - -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs + Cs.33Si3.67Al.33Mg3O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Cs+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 25.8528 + -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs # Enthalpy of formation: -1438.44 kcal/mol - -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006 + -analytic -7.7732e+1 -3.6418e-5 2.3346e+4 1.7578e+1 -1.6319e+6 # -Range: 0-300 Saponite-H - H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+ = + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 25.3321 - -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H + H.33Mg3Al.33Si3.67O10(OH)2 + 6.99 H+ = 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 25.3321 + -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H # Enthalpy of formation: -1416.94 kcal/mol - -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006 + -analytic -3.9828e+1 8.9566e-3 2.2165e+4 2.3941e+0 -1.5933e+6 # -Range: 0-300 Saponite-K - K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.0075 - -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K + K.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K # Enthalpy of formation: -1437.74 kcal/mol - -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006 + -analytic 3.2113e+1 1.8392e-2 1.7918e+4 -2.2874e+1 -1.3542e+6 # -Range: 0-300 Saponite-Mg - Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.2523 - -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg + Mg3.165Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 3.165 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg # Enthalpy of formation: -1432.79 kcal/mol - -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006 + -analytic 9.8888e+0 1.432e-2 1.9418e+4 -1.5259e+1 -1.3716e+6 # -Range: 0-300 Saponite-Na - Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.3459 - -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na + Na.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na # Enthalpy of formation: -1435.61 kcal/mol - -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006 + -analytic -6.7611e+1 4.7327e-3 2.3586e+4 1.2868e+1 -1.6493e+6 # -Range: 0-300 Sb - Sb +1.5000 H2O +0.7500 O2 = + 1.0000 Sb(OH)3 - log_k 52.7918 - -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb + Sb + 1.5 H2O + 0.75 O2 = Sb(OH)3 + log_k 52.7918 + -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb # Enthalpy of formation: 0 kJ/mol Sb(OH)3 - Sb(OH)3 = + 1.0000 Sb(OH)3 - log_k -7.0953 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 + Sb(OH)3 = Sb(OH)3 + log_k -7.0953 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 # Enthalpy of formation: 0 kcal/mol Sb2O3 - Sb2O3 +3.0000 H2O = + 2.0000 Sb(OH)3 - log_k -8.9600 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -8.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 # Enthalpy of formation: 0 kcal/mol - -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000 + -analytic 2.3982e+0 -7.6326e-5 -3.3787e+3 0e+0 0e+0 # -Range: 0-300 Sb2O4 - Sb2O4 +3.0000 H2O = + 0.5000 O2 + 2.0000 Sb(OH)3 - log_k -39.6139 - -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 + Sb2O4 + 3 H2O = 0.5 O2 + 2 Sb(OH)3 + log_k -39.6139 + -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 # Enthalpy of formation: -907.251 kJ/mol Sb2O5 - Sb2O5 +3.0000 H2O = + 1.0000 O2 + 2.0000 Sb(OH)3 - log_k -46.9320 - -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 + Sb2O5 + 3 H2O = O2 + 2 Sb(OH)3 + log_k -46.932 + -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 # Enthalpy of formation: -971.96 kJ/mol Sb4O6(cubic) - Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 - log_k -19.6896 - -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -19.6896 + -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) # Enthalpy of formation: -1440.02 kJ/mol Sb4O6(orthorhombic) - Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 - log_k -17.0442 - -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -17.0442 + -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) # Enthalpy of formation: -1417.44 kJ/mol SbBr3 - SbBr3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+ - log_k 1.0554 - -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 + SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ + log_k 1.0554 + -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 # Enthalpy of formation: -259.197 kJ/mol SbCl3 - SbCl3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+ - log_k 0.5878 - -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 + SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ + log_k 0.5878 + -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 # Enthalpy of formation: -382.12 kJ/mol Sc - Sc +3.0000 H+ +0.7500 O2 = + 1.0000 Sc+++ + 1.5000 H2O - log_k 167.2700 - -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.27 + -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc # Enthalpy of formation: 0 kJ/mol - -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002 + -analytic -6.6922e+1 -2.915e-2 5.4559e+4 2.4189e+1 8.5137e+2 # -Range: 0-300 Scacchite - MnCl2 = + 1.0000 Mn++ + 2.0000 Cl- - log_k 8.7785 - -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite # Enthalpy of formation: -481.302 kJ/mol - -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002 + -analytic -2.3476e+2 -8.2437e-2 9.0088e+3 9.6128e+1 1.4064e+2 # -Range: 0-300 Schoepite - UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite # Enthalpy of formation: -1826.1 kJ/mol - -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001 + -analytic 1.3645e+1 1.0884e-2 2.5412e+3 -8.3167e+0 3.9649e+1 # -Range: 0-300 Schoepite-dehy(.393) - UO3:.393H2O +2.0000 H+ = + 1.0000 UO2++ + 1.3930 H2O - log_k 6.7243 - -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) + UO3:.393H2O + 2 H+ = UO2+2 + 1.393 H2O + log_k 6.7243 + -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) # Enthalpy of formation: -1347.9 kJ/mol - -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001 + -analytic -5.6487e+1 -3.0358e-3 5.7044e+3 1.8179e+1 9.6887e+1 # -Range: 0-200 Schoepite-dehy(.648) - UO3:.648H2O +2.0000 H+ = + 1.0000 UO2++ + 1.6480 H2O - log_k 6.2063 - -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) + UO3:.648H2O + 2 H+ = UO2+2 + 1.648 H2O + log_k 6.2063 + -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) # Enthalpy of formation: -1424.6 kJ/mol - -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001 + -analytic -6.301e+1 -3.0276e-3 5.8033e+3 2.0471e+1 9.8569e+1 # -Range: 0-200 Schoepite-dehy(.85) - UO3:.85H2O +2.0000 H+ = + 1.0000 UO2++ + 1.8500 H2O - log_k 5.0970 - -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) + UO3:.85H2O + 2 H+ = UO2+2 + 1.85 H2O + log_k 5.097 + -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) # Enthalpy of formation: -1491.4 kJ/mol - -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001 + -analytic -6.7912e+1 -3.042e-3 5.569e+3 2.2323e+1 9.4593e+1 # -Range: 0-200 Schoepite-dehy(.9) - UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O - log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) + UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) # Enthalpy of formation: -1506.3 kJ/mol - -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001 + -analytic -1.5998e+1 -2.0144e-3 3.291e+3 4.2751e+0 5.1358e+1 # -Range: 0-300 Schoepite-dehy(1.0) - UO3:H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O - log_k 5.1031 - -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) + UO3:H2O + 2 H+ = UO2+2 + 2 H2O + log_k 5.1031 + -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) # Enthalpy of formation: -1533.2 kJ/mol - -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001 + -analytic -7.208e+1 -3.0503e-3 5.8024e+3 2.3695e+1 9.8557e+1 # -Range: 0-200 Scolecite - CaAl2Si3O10:3H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 15.8767 - -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite + CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O + log_k 15.8767 + -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite # Enthalpy of formation: -6048.92 kJ/mol - -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005 + -analytic 5.0656e+1 -3.1485e-3 1.0574e+4 -2.5663e+1 -5.2769e+5 # -Range: 0-300 Se - Se +1.0000 H2O +1.0000 O2 = + 1.0000 SeO3-- + 2.0000 H+ - log_k 26.1436 - -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se + Se + H2O + O2 = SeO3-2 + 2 H+ + log_k 26.1436 + -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se # Enthalpy of formation: 0 kJ/mol - -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002 + -analytic -9.5144e+1 -6.5681e-2 1.0736e+4 4.2358e+1 1.6755e+2 # -Range: 0-300 Se2O5 - Se2O5 +2.0000 H2O = + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+ - log_k 9.5047 - -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 + Se2O5 + 2 H2O = SeO3-2 + SeO4-2 + 4 H+ + log_k 9.5047 + -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 # Enthalpy of formation: -98.8 kcal/mol - -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000 + -analytic 1.1013e+2 -2.4491e-2 -5.6147e+2 -3.696e+1 -9.5719e+0 # -Range: 0-200 SeCl4 - SeCl4 +3.0000 H2O = + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+ - log_k 14.4361 - -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 + SeCl4 + 3 H2O = SeO3-2 + 4 Cl- + 6 H+ + log_k 14.4361 + -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 # Enthalpy of formation: -45.1 kcal/mol - -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002 + -analytic -4.0215e+2 -1.8323e-1 1.3074e+4 1.7267e+2 2.0413e+2 # -Range: 0-300 SeO3 - SeO3 +1.0000 H2O = + 1.0000 SeO4-- + 2.0000 H+ - log_k 19.2015 - -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 + SeO3 + H2O = SeO4-2 + 2 H+ + log_k 19.2015 + -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 # Enthalpy of formation: -40.7 kcal/mol - -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002 + -analytic -1.4199e+2 -6.4398e-2 9.5505e+3 5.9941e+1 1.4907e+2 # -Range: 0-300 Sellaite - MgF2 = + 1.0000 Mg++ + 2.0000 F- - log_k -9.3843 - -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite + MgF2 = Mg+2 + 2 F- + log_k -9.3843 + -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite # Enthalpy of formation: -1124.2 kJ/mol - -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002 + -analytic -2.6901e+2 -8.5487e-2 6.8237e+3 1.0595e+2 1.0656e+2 # -Range: 0-300 Sepiolite - Mg4Si6O15(OH)2:6H2O +8.0000 H+ = + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O - log_k 30.4439 - -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite # Enthalpy of formation: -2418 kcal/mol - -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006 + -analytic 1.869e+1 4.7544e-2 2.6765e+4 -2.5301e+1 -2.6498e+6 # -Range: 0-300 Shcherbinaite - V2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 VO2+ - log_k -1.4520 - -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite + V2O5 + 2 H+ = H2O + 2 VO2+ + log_k -1.452 + -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite # Enthalpy of formation: -1550.6 kJ/mol - -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002 + -analytic -1.4791e+2 -2.2464e-2 6.6865e+3 5.2832e+1 1.0438e+2 # -Range: 0-300 Si - Si +1.0000 O2 = + 1.0000 SiO2 - log_k 148.9059 - -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si # Enthalpy of formation: 0 kJ/mol - -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006 + -analytic -5.7245e+2 -7.6302e-2 8.3516e+4 2.0045e+2 -2.8494e+6 # -Range: 0-300 SiO2(am) - SiO2 = + 1.0000 SiO2 - log_k -2.7136 - -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) # Enthalpy of formation: -214.568 kcal/mol - -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005 + -analytic 1.2109e+0 7.0767e-3 2.3634e+3 -3.4449e+0 -4.8591e+5 # -Range: 0-300 Siderite - FeCO3 +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HCO3- - log_k -0.1920 - -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite + FeCO3 + H+ = Fe+2 + HCO3- + log_k -0.192 + -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite # Enthalpy of formation: -179.173 kcal/mol - -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001 + -analytic -1.599e+2 -4.9361e-2 5.4947e+3 6.3032e+1 8.5787e+1 # -Range: 0-300 Sillimanite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 16.3080 - -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.308 + -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite # Enthalpy of formation: -615.099 kcal/mol - -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002 + -analytic -7.161e+1 -3.2196e-2 1.2493e+4 2.2449e+1 1.9496e+2 # -Range: 0-300 Sklodowskite - Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O - log_k 13.7915 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite + Mg(H3O)2(UO2)2(SiO4)2:4H2O + 6 H+ = Mg+2 + 2 SiO2 + 2 UO2+2 + 10 H2O + log_k 13.7915 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite # Enthalpy of formation: 0 kcal/mol Sm - Sm +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sm++ - log_k 133.1614 - -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm # Enthalpy of formation: 0 kJ/mol - -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002 + -analytic -7.1599e+1 -2.0083e-2 4.2693e+4 2.7291e+1 6.6621e+2 # -Range: 0-300 Sm(OH)3 - Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O - log_k 16.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 + Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O + log_k 16.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 # Enthalpy of formation: 0 kcal/mol Sm(OH)3(am) - Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O - log_k 18.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) + Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O + log_k 18.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) # Enthalpy of formation: 0 kcal/mol Sm2(CO3)3 - Sm2(CO3)3 +3.0000 H+ = + 2.0000 Sm+++ + 3.0000 HCO3- - log_k -3.5136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 + Sm2(CO3)3 + 3 H+ = 2 Sm+3 + 3 HCO3- + log_k -3.5136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 # Enthalpy of formation: 0 kcal/mol Sm2(SO4)3 - Sm2(SO4)3 = + 2.0000 Sm+++ + 3.0000 SO4-- - log_k -9.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 + Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2 + log_k -9.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 # Enthalpy of formation: 0 kcal/mol Sm2O3 - Sm2O3 +6.0000 H+ = + 2.0000 Sm+++ + 3.0000 H2O - log_k 42.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 + Sm2O3 + 6 H+ = 2 Sm+3 + 3 H2O + log_k 42.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 # Enthalpy of formation: 0 kcal/mol SmF3:.5H2O - SmF3:.5H2O = + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F- - log_k -17.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O + SmF3:.5H2O = 0.5 H2O + Sm+3 + 3 F- + log_k -17.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O # Enthalpy of formation: 0 kcal/mol SmPO4:10H2O - SmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O + SmPO4:10H2O + H+ = HPO4-2 + Sm+3 + 10 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O # Enthalpy of formation: 0 kcal/mol Smectite-high-Fe-Mg # Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O - Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O - log_k 17.4200 - -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.42 + -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg # Enthalpy of formation: -1351.39 kcal/mol - -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006 + -analytic -9.6102e+0 1.2551e-3 1.8157e+4 -7.9862e+0 -1.3005e+6 # -Range: 0-300 Smectite-low-Fe-Mg # Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O - Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O - log_k 11.0405 - -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg # Enthalpy of formation: -1352.12 kcal/mol - -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006 + -analytic -1.7003e+1 6.9848e-3 1.8359e+4 -6.8896e+0 -1.6637e+6 # -Range: 0-300 Smithsonite - ZnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Zn++ - log_k 0.4633 - -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite # Enthalpy of formation: -194.26 kcal/mol - -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 + -analytic -1.6452e+2 -5.0231e-2 5.5925e+3 6.5139e+1 8.7314e+1 # -Range: 0-300 Sn - Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ - log_k 47.8615 - -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn + Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 + log_k 47.8615 + -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn # Enthalpy of formation: 0 kcal/mol - -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005 + -analytic -1.3075e+2 -3.3807e-2 1.9548e+4 5.0382e+1 -1.3868e+5 # -Range: 0-300 Sn(OH)2 - Sn(OH)2 +2.0000 H+ = + 1.0000 Sn++ + 2.0000 H2O - log_k 1.8400 - -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 + Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O + log_k 1.84 + -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 # Enthalpy of formation: -560.774 kJ/mol - -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001 + -analytic -6.1677e+1 -5.3258e-3 3.3656e+3 2.1748e+1 5.7174e+1 # -Range: 0-200 Sn(SO4)2 - Sn(SO4)2 = + 1.0000 Sn++++ + 2.0000 SO4-- - log_k 16.0365 - -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 + Sn(SO4)2 = Sn+4 + 2 SO4-2 + log_k 16.0365 + -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 # Enthalpy of formation: -389.4 kcal/mol - -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001 + -analytic 1.7787e+1 -5.1758e-2 3.7671e+3 4.1861e-1 6.3965e+1 # -Range: 0-200 Sn3S4 - Sn3S4 +4.0000 H+ = + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS- - log_k -61.9790 - -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 + Sn3S4 + 4 H+ = Sn+4 + 2 Sn+2 + 4 HS- + log_k -61.979 + -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 # Enthalpy of formation: -88.5 kcal/mol - -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002 + -analytic -8.1325e+1 -7.4589e-2 -1.7953e+4 4.1138e+1 -3.0484e+2 # -Range: 0-200 SnBr2 - SnBr2 = + 1.0000 Sn++ + 2.0000 Br- - log_k -1.4369 - -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 + SnBr2 = Sn+2 + 2 Br- + log_k -1.4369 + -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 # Enthalpy of formation: -62.15 kcal/mol - -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001 + -analytic 2.5384e+1 -1.735e-2 -2.6653e+3 -5.14e+0 -4.5269e+1 # -Range: 0-200 SnBr4 - SnBr4 = + 1.0000 Sn++++ + 4.0000 Br- - log_k 11.1272 - -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 + SnBr4 = Sn+4 + 4 Br- + log_k 11.1272 + -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 # Enthalpy of formation: -377.391 kJ/mol - -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000 + -analytic 1.3516e+1 -5.5193e-2 -8.1888e+1 5.7935e+0 -1.394e+0 # -Range: 0-200 SnCl2 - SnCl2 = + 1.0000 Sn++ + 2.0000 Cl- - log_k 0.3225 - -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 + SnCl2 = Sn+2 + 2 Cl- + log_k 0.3225 + -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 # Enthalpy of formation: -79.1 kcal/mol - -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001 + -analytic 7.9717e+0 -2.1475e-2 -1.1676e+3 1.0749e+0 -1.9829e+1 # -Range: 0-200 SnSO4 - SnSO4 = + 1.0000 SO4-- + 1.0000 Sn++ - log_k -23.9293 - -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 + SnSO4 = SO4-2 + Sn+2 + log_k -23.9293 + -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 # Enthalpy of formation: -242.5 kcal/mol - -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002 + -analytic 3.0046e+1 -1.4238e-2 -7.5915e+3 -9.8122e+0 -1.2892e+2 # -Range: 0-200 SnSe - SnSe = + 1.0000 Se-- + 1.0000 Sn++ - log_k -32.9506 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe + SnSe = Se-2 + Sn+2 + log_k -32.9506 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe # Enthalpy of formation: -21.2 kcal/mol - -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002 + -analytic 4.2342e+0 9.5462e-4 -8.0009e+3 -4.2997e+0 -1.3587e+2 # -Range: 0-200 SnSe2 - SnSe2 = + 1.0000 Sn++++ + 2.0000 Se-- - log_k -66.6570 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 + SnSe2 = Sn+4 + 2 Se-2 + log_k -66.657 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 # Enthalpy of formation: -29.8 kcal/mol - -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002 + -analytic -3.6819e+1 -2.0966e-2 -1.5197e+4 1.107e+1 -2.5806e+2 # -Range: 0-200 Soddyite - (UO2)2SiO4:2H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O - log_k 0.3920 - -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite + (UO2)2SiO4:2H2O + 4 H+ = SiO2 + 2 UO2+2 + 4 H2O + log_k 0.392 + -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite # Enthalpy of formation: 0 kcal/mol Sphaerocobaltite - CoCO3 +1.0000 H+ = + 1.0000 Co++ + 1.0000 HCO3- - log_k -0.2331 - -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite # Enthalpy of formation: -171.459 kcal/mol - -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001 + -analytic -1.5709e+2 -4.8957e-2 5.3158e+3 6.2075e+1 8.2995e+1 # -Range: 0-300 Sphalerite - ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ - log_k -11.4400 - -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.44 + -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite # Enthalpy of formation: -49 kcal/mol - -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001 + -analytic -1.5497e+2 -4.8953e-2 1.785e+3 6.1472e+1 2.7899e+1 # -Range: 0-300 Spinel - Al2MgO4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O - log_k 37.6295 - -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel # Enthalpy of formation: -546.847 kcal/mol - -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002 + -analytic -3.3895e+2 -8.3595e-2 2.9251e+4 1.226e+2 4.5654e+2 # -Range: 0-300 Spinel-Co - Co3O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O - log_k -6.4852 - -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co # Enthalpy of formation: -891 kJ/mol - -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002 + -analytic -3.2239e+2 -8.0782e-2 1.4635e+4 1.1755e+2 2.2846e+2 # -Range: 0-300 Spodumene - LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2 - log_k 6.9972 - -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene # Enthalpy of formation: -3054.75 kJ/mol - -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005 + -analytic -9.8111e+0 2.1191e-3 9.692e+3 -3.0484e+0 -7.8822e+5 # -Range: 0-300 Sr - Sr +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sr++ - log_k 141.7816 - -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr + Sr + 2 H+ + 0.5 O2 = H2O + Sr+2 + log_k 141.7816 + -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr # Enthalpy of formation: 0 kJ/mol - -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005 + -analytic -1.6271e+2 -3.1212e-2 5.152e+4 5.9178e+1 -4.839e+5 # -Range: 0-300 Sr(NO3)2 - Sr(NO3)2 = + 1.0000 Sr++ + 2.0000 NO3- - log_k 1.1493 - -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 + Sr(NO3)2 = Sr+2 + 2 NO3- + log_k 1.1493 + -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 # Enthalpy of formation: -978.311 kJ/mol - -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001 + -analytic 2.8914e+0 -1.2487e-2 -1.4872e+3 2.8124e+0 -2.5256e+1 # -Range: 0-200 Sr(NO3)2:4H2O - Sr(NO3)2:4H2O = + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O - log_k 0.6976 - -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O + Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O + log_k 0.6976 + -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O # Enthalpy of formation: -2155.79 kJ/mol - -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001 + -analytic -8.4518e+1 -9.1155e-3 1.0856e+3 3.4061e+1 1.8464e+1 # -Range: 0-200 Sr(OH)2 - Sr(OH)2 +2.0000 H+ = + 1.0000 Sr++ + 2.0000 H2O - log_k 27.5229 - -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 + Sr(OH)2 + 2 H+ = Sr+2 + 2 H2O + log_k 27.5229 + -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 # Enthalpy of formation: -968.892 kJ/mol - -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002 + -analytic -5.1871e+1 -2.9123e-3 1.0175e+4 1.8643e+1 1.728e+2 # -Range: 0-200 Sr2SiO4 - Sr2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++ - log_k 42.8076 - -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 + Sr2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Sr+2 + log_k 42.8076 + -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 # Enthalpy of formation: -2306.61 kJ/mol - -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005 + -analytic 3.0319e+1 2.0204e-3 1.2729e+4 -1.1584e+1 -1.948e+5 # -Range: 0-300 Sr3(AsO4)2 - Sr3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Sr++ - log_k 20.6256 - -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 + Sr3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Sr+2 + log_k 20.6256 + -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 # Enthalpy of formation: -3319.49 kJ/mol - -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002 + -analytic -8.4749e+1 -2.9367e-2 9.5849e+3 3.3126e+1 1.6279e+2 # -Range: 0-200 SrBr2 - SrBr2 = + 1.0000 Sr++ + 2.0000 Br- - log_k 13.1128 - -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 + SrBr2 = Sr+2 + 2 Br- + log_k 13.1128 + -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 # Enthalpy of formation: -718.808 kJ/mol - -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002 + -analytic -1.8512e+2 -7.2423e-2 7.6861e+3 7.8401e+1 1.1999e+2 # -Range: 0-300 SrBr2:6H2O - SrBr2:6H2O = + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O - log_k 3.6678 - -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O + SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O + log_k 3.6678 + -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O # Enthalpy of formation: -2532.31 kJ/mol - -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001 + -analytic -2.247e+2 -6.792e-2 4.9432e+3 9.3758e+1 7.72e+1 # -Range: 0-300 SrBr2:H2O - SrBr2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br- - log_k 9.6057 - -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O + SrBr2:H2O = H2O + Sr+2 + 2 Br- + log_k 9.6057 + -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O # Enthalpy of formation: -1032.17 kJ/mol - -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002 + -analytic -1.9103e+2 -7.1402e-2 6.6358e+3 8.0673e+1 1.036e+2 # -Range: 0-300 SrCl2 - SrCl2 = + 1.0000 Sr++ + 2.0000 Cl- - log_k 7.9389 - -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 + SrCl2 = Sr+2 + 2 Cl- + log_k 7.9389 + -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 # Enthalpy of formation: -829.976 kJ/mol - -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002 + -analytic -2.0097e+2 -7.6193e-2 7.0396e+3 8.405e+1 1.0991e+2 # -Range: 0-300 SrCl2:2H2O - SrCl2:2H2O = + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O - log_k 3.3248 - -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O + SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O + log_k 3.3248 + -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O # Enthalpy of formation: -1439.01 kJ/mol - -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001 + -analytic -2.1551e+2 -7.4349e-2 5.94e+3 8.933e+1 9.2752e+1 # -Range: 0-300 SrCl2:6H2O - SrCl2:6H2O = + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O - log_k 1.5038 - -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O + SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O + log_k 1.5038 + -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O # Enthalpy of formation: -2624.79 kJ/mol - -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001 + -analytic -1.3225e+2 -1.826e-2 3.7077e+3 5.1224e+1 6.3008e+1 # -Range: 0-200 SrCl2:H2O - SrCl2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl- - log_k 4.7822 - -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O + SrCl2:H2O = H2O + Sr+2 + 2 Cl- + log_k 4.7822 + -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O # Enthalpy of formation: -1137.68 kJ/mol - -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002 + -analytic -2.1825e+2 -7.7851e-2 6.5957e+3 9.0555e+1 1.0298e+2 # -Range: 0-300 SrCrO4 - SrCrO4 = + 1.0000 CrO4-- + 1.0000 Sr++ - log_k -3.8849 - -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 + SrCrO4 = CrO4-2 + Sr+2 + log_k -3.8849 + -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 # Enthalpy of formation: -341.855 kcal/mol - -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001 + -analytic 2.3424e+1 -1.5589e-2 -2.1393e+3 -6.2628e+0 -3.6337e+1 # -Range: 0-200 SrF2 - SrF2 = + 1.0000 Sr++ + 2.0000 F- - log_k -8.5400 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 + SrF2 = Sr+2 + 2 F- + log_k -8.54 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 # Enthalpy of formation: 0 kcal/mol SrHPO4 - SrHPO4 = + 1.0000 HPO4-- + 1.0000 Sr++ - log_k -6.2416 - -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 + SrHPO4 = HPO4-2 + Sr+2 + log_k -6.2416 + -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 # Enthalpy of formation: -1823.19 kJ/mol - -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001 + -analytic 5.4057e+0 -1.8533e-2 -8.2021e+2 -1.3667e+0 -1.393e+1 # -Range: 0-200 SrI2 - SrI2 = + 1.0000 Sr++ + 2.0000 I- - log_k 19.2678 - -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 + SrI2 = Sr+2 + 2 I- + log_k 19.2678 + -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 # Enthalpy of formation: -561.494 kJ/mol - -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002 + -analytic -1.8168e+2 -7.2083e-2 9.0759e+3 7.7577e+1 1.4167e+2 # -Range: 0-300 SrO - SrO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ - log_k 41.8916 - -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO + SrO + 2 H+ = H2O + Sr+2 + log_k 41.8916 + -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO # Enthalpy of formation: -592.871 kJ/mol - -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002 + -analytic -5.8463e+1 -1.424e-2 1.4417e+4 2.2725e+1 2.2499e+2 # -Range: 0-300 SrS - SrS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sr++ - log_k 14.7284 - -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS + SrS + H+ = HS- + Sr+2 + log_k 14.7284 + -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS # Enthalpy of formation: -473.63 kJ/mol - -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002 + -analytic -1.3048e+2 -4.4837e-2 7.8429e+3 5.3442e+1 1.2242e+2 # -Range: 0-300 SrSeO4 - SrSeO4 = + 1.0000 SeO4-- + 1.0000 Sr++ - log_k -4.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 + SrSeO4 = SeO4-2 + Sr+2 + log_k -4.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 # Enthalpy of formation: 0 kcal/mol SrSiO3 - SrSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++ - log_k 14.8438 - -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 + SrSiO3 + 2 H+ = H2O + SiO2 + Sr+2 + log_k 14.8438 + -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 # Enthalpy of formation: -1634.83 kJ/mol - -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005 + -analytic 2.2592e+1 6.0821e-3 5.9982e+3 -1.0213e+1 -3.9529e+5 # -Range: 0-300 SrUO4(alpha) - SrUO4 +4.0000 H+ = + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O - log_k 19.1650 - -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) + SrUO4 + 4 H+ = Sr+2 + UO2+2 + 2 H2O + log_k 19.165 + -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) # Enthalpy of formation: -1989.6 kJ/mol - -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002 + -analytic -7.4169e+1 -1.6686e-2 9.8721e+3 2.6345e+1 1.5407e+2 # -Range: 0-300 SrZrO3 - SrZrO3 +4.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++ - log_k -131.4664 - -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 + SrZrO3 + 4 H+ = H2O + Sr+2 + Zr(OH)2+2 + log_k -131.4664 + -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 # Enthalpy of formation: -629.677 kcal/mol - -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002 + -analytic -5.8512e+1 -9.5738e-3 -3.5254e+4 1.9459e+1 -5.9865e+2 # -Range: 0-200 Starkeyite - MgSO4:4H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O - log_k -0.9999 - -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite + MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O + log_k -0.9999 + -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite # Enthalpy of formation: 0 kcal/mol Stibnite - Sb2S3 +6.0000 H2O = + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS- - log_k -53.1100 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite + Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- + log_k -53.11 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite # Enthalpy of formation: 0 kcal/mol - -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002 + -analytic 2.5223e+1 -5.9186e-2 -2.086e+4 3.6892e+0 -3.2551e+2 # -Range: 0-300 Stilbite - Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+ = + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O - log_k 1.0545 - -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite # Enthalpy of formation: -11005.7 kJ/mol - -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006 + -analytic -2.4483e+1 3.0987e-2 2.8013e+4 -1.5802e+1 -3.4491e+6 # -Range: 0-300 Stilleite - ZnSe = + 1.0000 Se-- + 1.0000 Zn++ - log_k -23.9693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite + ZnSe = Se-2 + Zn+2 + log_k -23.9693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite # Enthalpy of formation: -37.97 kcal/mol - -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001 + -analytic -6.1948e+1 -1.7004e-2 -2.4498e+3 2.0712e+1 -3.8209e+1 # -Range: 0-300 Strengite - FePO4:2H2O +1.0000 H+ = + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O - log_k -11.3429 - -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite # Enthalpy of formation: -1876.23 kJ/mol - -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002 + -analytic -2.7752e+2 -9.4014e-2 7.6862e+3 1.0846e+2 1.2002e+2 # -Range: 0-300 Strontianite - SrCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Sr++ - log_k -0.3137 - -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite + SrCO3 + H+ = HCO3- + Sr+2 + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite # Enthalpy of formation: -294.6 kcal/mol - -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 + -analytic -1.3577e+2 -4.4884e-2 3.5729e+3 5.5296e+1 5.5791e+1 # -Range: 0-300 Sylvite - KCl = + 1.0000 Cl- + 1.0000 K+ - log_k 0.8459 - -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite # Enthalpy of formation: -104.37 kcal/mol - -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001 + -analytic -8.1204e+1 -3.3074e-2 8.2819e+2 3.6014e+1 1.2947e+1 # -Range: 0-300 Syngenite - K2Ca(SO4)2:H2O = + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4-- - log_k -7.6001 - -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite + K2Ca(SO4)2:H2O = Ca+2 + H2O + 2 K+ + 2 SO4-2 + log_k -7.6001 + -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite # Enthalpy of formation: 0 kcal/mol Tachyhydrite - Mg2CaCl6:12H2O = + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O - log_k 17.1439 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite + Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O + log_k 17.1439 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite # Enthalpy of formation: 0 kcal/mol Talc - Mg3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 - log_k 21.1383 - -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc # Enthalpy of formation: -1410.92 kcal/mol - -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006 + -analytic 1.1164e+1 2.4724e-2 1.981e+4 -1.7568e+1 -1.8241e+6 # -Range: 0-300 Tarapacaite - K2CrO4 = + 1.0000 CrO4-- + 2.0000 K+ - log_k -0.4037 - -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite # Enthalpy of formation: -335.4 kcal/mol - -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001 + -analytic 2.7953e+1 -1.0863e-2 -2.7589e+3 -6.4154e+0 -4.6859e+1 # -Range: 0-200 Tb - Tb +3.0000 H+ +0.7500 O2 = + 1.0000 Tb+++ + 1.5000 H2O - log_k 181.4170 - -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb + Tb + 3 H+ + 0.75 O2 = Tb+3 + 1.5 H2O + log_k 181.417 + -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb # Enthalpy of formation: 0 kJ/mol - -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002 + -analytic -5.2354e+1 -2.692e-2 5.8391e+4 1.8555e+1 9.1115e+2 # -Range: 0-300 Tb(OH)3 - Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O - log_k 15.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 + Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O + log_k 15.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 # Enthalpy of formation: 0 kcal/mol Tb(OH)3(am) - Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O - log_k 18.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) + Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O + log_k 18.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) # Enthalpy of formation: 0 kcal/mol Tb2(CO3)3 - Tb2(CO3)3 +3.0000 H+ = + 2.0000 Tb+++ + 3.0000 HCO3- - log_k -3.2136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 + Tb2(CO3)3 + 3 H+ = 2 Tb+3 + 3 HCO3- + log_k -3.2136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 # Enthalpy of formation: 0 kcal/mol Tb2O3 - Tb2O3 +6.0000 H+ = + 2.0000 Tb+++ + 3.0000 H2O - log_k 47.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 + Tb2O3 + 6 H+ = 2 Tb+3 + 3 H2O + log_k 47.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 # Enthalpy of formation: 0 kcal/mol TbF3:.5H2O - TbF3:.5H2O = + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F- - log_k -16.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O + TbF3:.5H2O = 0.5 H2O + Tb+3 + 3 F- + log_k -16.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O # Enthalpy of formation: 0 kcal/mol TbPO4:10H2O - TbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O + TbPO4:10H2O + H+ = HPO4-2 + Tb+3 + 10 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O # Enthalpy of formation: 0 kcal/mol Tc - Tc +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 TcO4- - log_k 93.5811 - -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc + Tc + 1.75 O2 + 0.5 H2O = H+ + TcO4- + log_k 93.5811 + -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc # Enthalpy of formation: 0 kJ/mol - -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005 + -analytic 2.267e+1 -1.205e-2 3.0174e+4 -8.4053e+0 -5.2577e+5 # -Range: 0-300 Tc(OH)2 - Tc(OH)2 +3.0000 H+ +0.2500 O2 = + 1.0000 Tc+++ + 2.5000 H2O - log_k 5.2714 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 + Tc(OH)2 + 3 H+ + 0.25 O2 = Tc+3 + 2.5 H2O + log_k 5.2714 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 # Enthalpy of formation: 0 kcal/mol Tc(OH)3 - Tc(OH)3 +3.0000 H+ = + 1.0000 Tc+++ + 3.0000 H2O - log_k -9.2425 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 + Tc(OH)3 + 3 H+ = Tc+3 + 3 H2O + log_k -9.2425 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 # Enthalpy of formation: 0 kcal/mol Tc2O7 - Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- - log_k 13.1077 - -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 + Tc2O7 + H2O = 2 H+ + 2 TcO4- + log_k 13.1077 + -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 # Enthalpy of formation: -1120.16 kJ/mol - -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001 + -analytic 8.7535e+1 1.5366e-2 -1.1919e+3 -3.0317e+1 -2.0271e+1 # -Range: 0-200 Tc2S7 - Tc2S7 +8.0000 H2O = + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+ - log_k -230.2410 - -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 + Tc2S7 + 8 H2O = 2 TcO4- + 7 HS- + 9 H+ + log_k -230.241 + -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 # Enthalpy of formation: -615 kJ/mol - -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003 + -analytic 2.456e+2 -4.3355e-2 -8.4192e+4 -7.2967e+1 -1.4298e+3 # -Range: 0-200 Tc3O4 - Tc3O4 +9.0000 H+ +0.2500 O2 = + 3.0000 Tc+++ + 4.5000 H2O - log_k -19.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 + Tc3O4 + 9 H+ + 0.25 O2 = 3 Tc+3 + 4.5 H2O + log_k -19.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 # Enthalpy of formation: 0 kcal/mol Tc4O7 - Tc4O7 +10.0000 H+ = + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O - log_k -26.0149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 + Tc4O7 + 10 H+ = 2 Tc+3 + 2 TcO+2 + 5 H2O + log_k -26.0149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 # Enthalpy of formation: 0 kcal/mol TcO2:2H2O(am) - TcO2:2H2O +2.0000 H+ = + 1.0000 TcO++ + 3.0000 H2O - log_k -4.2319 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) + TcO2:2H2O + 2 H+ = TcO+2 + 3 H2O + log_k -4.2319 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) # Enthalpy of formation: 0 kcal/mol TcO3 - TcO3 +1.0000 H2O = + 1.0000 TcO4-- + 2.0000 H+ - log_k -23.1483 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 + TcO3 + H2O = TcO4-2 + 2 H+ + log_k -23.1483 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 # Enthalpy of formation: -540 kJ/mol TcOH - TcOH +3.0000 H+ +0.5000 O2 = + 1.0000 Tc+++ + 2.0000 H2O - log_k 24.9009 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH + TcOH + 3 H+ + 0.5 O2 = Tc+3 + 2 H2O + log_k 24.9009 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH # Enthalpy of formation: 0 kcal/mol TcS2 - TcS2 +1.0000 H2O = + 1.0000 TcO++ + 2.0000 HS- - log_k -65.9742 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 + TcS2 + H2O = TcO+2 + 2 HS- + log_k -65.9742 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 # Enthalpy of formation: -224 kJ/mol TcS3 - TcS3 +4.0000 H2O = + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+ - log_k -119.5008 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 + TcS3 + 4 H2O = TcO4-2 + 3 HS- + 5 H+ + log_k -119.5008 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 # Enthalpy of formation: -276 kJ/mol Tenorite - CuO +2.0000 H+ = + 1.0000 Cu++ + 1.0000 H2O - log_k 7.6560 - -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.656 + -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite # Enthalpy of formation: -37.2 kcal/mol - -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001 + -analytic -8.9899e+1 -1.8886e-2 6.0346e+3 3.3517e+1 9.4191e+1 # -Range: 0-300 Tephroite - Mn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++ - log_k 23.0781 - -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite # Enthalpy of formation: -1730.47 kJ/mol - -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002 + -analytic -3.244e+1 -1.1023e-2 8.891e+3 1.1691e+1 1.3875e+2 # -Range: 0-300 Th - Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O - log_k 209.6028 - -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th # Enthalpy of formation: 0 kJ/mol - -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003 + -analytic -2.8256e+1 -1.1963e-2 6.887e+4 4.2068e+0 1.0747e+3 # -Range: 0-300 Th(NO3)4:5H2O - Th(NO3)4:5H2O = + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O - log_k 1.7789 - -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O # Enthalpy of formation: -3007.35 kJ/mol - -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001 + -analytic -1.248e+2 -2.0405e-2 5.1601e+3 4.6613e+1 8.7669e+1 # -Range: 0-200 Th(OH)4 - Th(OH)4 +4.0000 H+ = + 1.0000 Th++++ + 4.0000 H2O - log_k 9.6543 - -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 + Th(OH)4 + 4 H+ = Th+4 + 4 H2O + log_k 9.6543 + -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 # Enthalpy of formation: -423.527 kcal/mol - -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002 + -analytic -1.4031e+2 -9.2493e-3 1.2345e+4 4.499e+1 2.0968e+2 # -Range: 0-200 Th(SO4)2 - Th(SO4)2 = + 1.0000 Th++++ + 2.0000 SO4-- - log_k -20.3006 - -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 # Enthalpy of formation: -2542.12 kJ/mol - -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005 + -analytic -8.4525e+0 -3.5442e-2 0e+0 0e+0 -1.154e+5 # -Range: 0-200 Th2S3 - Th2S3 +5.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS- - log_k 95.2290 - -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.229 + -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 # Enthalpy of formation: -1082.89 kJ/mol - -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002 + -analytic -3.2969e+2 -1.109e-1 4.6877e+4 1.2152e+2 7.3157e+2 # -Range: 0-300 Th2Se3 - Th2Se3 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se-- - log_k 59.1655 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 + Th2Se3 + 2 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 Se-2 + log_k 59.1655 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 # Enthalpy of formation: -224 kcal/mol - -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002 + -analytic -1.0083e+1 6.024e-3 3.4039e+4 -1.8884e+1 5.7804e+2 # -Range: 0-200 Th7S12 - Th7S12 +16.0000 H+ +1.0000 O2 = + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS- - log_k 204.0740 - -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.074 + -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 # Enthalpy of formation: -4136.58 kJ/mol - -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003 + -analytic -2.1309e+2 -1.4149e-1 9.855e+4 5.2042e+1 1.6736e+3 # -Range: 0-200 ThBr4 - ThBr4 = + 1.0000 Th++++ + 4.0000 Br- - log_k 34.0803 - -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 + ThBr4 = Th+4 + 4 Br- + log_k 34.0803 + -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 # Enthalpy of formation: -964.803 kJ/mol - -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002 + -analytic 2.9902e+1 -3.3109e-2 1.0988e+4 -9.2209e+0 1.8657e+2 # -Range: 0-200 ThCl4 - ThCl4 = + 1.0000 Th++++ + 4.0000 Cl- - log_k 23.8491 - -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 # Enthalpy of formation: -283.519 kcal/mol - -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002 + -analytic -5.934e+0 -4.164e-2 9.8623e+3 3.6804e+0 1.6748e+2 # -Range: 0-200 ThF4 - ThF4 = + 1.0000 Th++++ + 4.0000 F- - log_k -29.9946 - -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 + ThF4 = Th+4 + 4 F- + log_k -29.9946 + -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 # Enthalpy of formation: -501.371 kcal/mol - -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002 + -analytic -4.2622e+2 -1.4222e-1 9.4201e+3 1.6446e+2 1.4712e+2 # -Range: 0-300 ThF4:2.5H2O - ThF4:2.5H2O = + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F- - log_k -31.8568 - -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O + ThF4:2.5H2O = Th+4 + 2.5 H2O + 4 F- + log_k -31.8568 + -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O # Enthalpy of formation: -2847.68 kJ/mol - -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000 + -analytic -1.1284e+2 -4.5422e-2 -2.5781e+2 3.8547e+1 -4.3396e+0 # -Range: 0-200 ThI4 - ThI4 = + 1.0000 Th++++ + 4.0000 I- - log_k 45.1997 - -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 + ThI4 = Th+4 + 4 I- + log_k 45.1997 + -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 # Enthalpy of formation: -663.811 kJ/mol - -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002 + -analytic 1.4224e+0 -4.0379e-2 1.4193e+4 3.3137e+0 2.4102e+2 # -Range: 0-200 ThS - ThS +3.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++ - log_k 96.0395 - -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS + ThS + 3 H+ + 0.5 O2 = H2O + HS- + Th+4 + log_k 96.0395 + -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS # Enthalpy of formation: -394.993 kJ/mol - -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000 + -analytic -1.3919e+1 -1.2372e-2 3.3883e+4 0e+0 0e+0 # -Range: 0-200 ThS2 - ThS2 +2.0000 H+ = + 1.0000 Th++++ + 2.0000 HS- - log_k 10.7872 - -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 # Enthalpy of formation: -625.867 kJ/mol - -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002 + -analytic -3.7691e+1 -2.3714e-2 8.4673e+3 1.097e+1 1.438e+2 # -Range: 0-200 Thenardite - Na2SO4 = + 1.0000 SO4-- + 2.0000 Na+ - log_k -0.3091 - -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite # Enthalpy of formation: -1387.87 kJ/mol - -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001 + -analytic -2.1202e+2 -7.1613e-2 5.1083e+3 8.7244e+1 7.9773e+1 # -Range: 0-300 Thermonatrite - Na2CO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+ - log_k 10.9623 - -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite # Enthalpy of formation: -1428.78 kJ/mol - -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001 + -analytic -1.403e+2 -3.5263e-2 5.784e+3 5.7528e+1 9.0295e+1 # -Range: 0-300 Thorianite - ThO2 +4.0000 H+ = + 1.0000 Th++++ + 2.0000 H2O - log_k 1.8624 - -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite # Enthalpy of formation: -1226.4 kJ/mol - -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005 + -analytic -1.4249e+1 -2.4645e-3 4.311e+3 -1.6605e-2 2.1598e+5 # -Range: 0-300 Ti - Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 - log_k 149.2978 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti # Enthalpy of formation: 0 kJ/mol Ti2O3 - Ti2O3 +4.0000 H2O +0.5000 O2 = + 2.0000 Ti(OH)4 - log_k 42.9866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 # Enthalpy of formation: -1520.78 kJ/mol Ti3O5 - Ti3O5 +6.0000 H2O +0.5000 O2 = + 3.0000 Ti(OH)4 - log_k 34.6557 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 # Enthalpy of formation: -2459.24 kJ/mol TiB2 - TiB2 +5.0000 H2O +2.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 B(OH)3 - log_k 312.4194 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 # Enthalpy of formation: -323.883 kJ/mol TiBr3 - TiBr3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+ - log_k 47.7190 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 + TiBr3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Br- + 3 H+ + log_k 47.719 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 # Enthalpy of formation: -548.378 kJ/mol TiBr4 - TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ - log_k 32.9379 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 + TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+ + log_k 32.9379 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 # Enthalpy of formation: -616.822 kJ/mol TiC - TiC +3.0000 H2O +2.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4 - log_k 181.8139 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiC # Enthalpy of formation: -184.346 kJ/mol TiCl2 - TiCl2 +3.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+ - log_k 70.9386 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 # Enthalpy of formation: -514.012 kJ/mol TiCl3 - TiCl3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+ - log_k 39.3099 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 # Enthalpy of formation: -720.775 kJ/mol TiF4(am) - TiF4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+ - log_k -12.4409 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) + TiF4 + 4 H2O = Ti(OH)4 + 4 F- + 4 H+ + log_k -12.4409 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) # Enthalpy of formation: -1649.44 kJ/mol TiI4 - TiI4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I- - log_k 34.5968 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 + TiI4 + 4 H2O = Ti(OH)4 + 4 H+ + 4 I- + log_k 34.5968 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 # Enthalpy of formation: -375.555 kJ/mol TiN - TiN +3.5000 H2O +0.2500 O2 = + 1.0000 NH3 + 1.0000 Ti(OH)4 - log_k 35.2344 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiN # Enthalpy of formation: -338.304 kJ/mol TiO(alpha) - TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 - log_k 61.1282 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) + TiO + 2 H2O + 0.5 O2 = Ti(OH)4 + log_k 61.1282 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) # Enthalpy of formation: -519.835 kJ/mol Tiemannite - HgSe = + 1.0000 Hg++ + 1.0000 Se-- - log_k -58.2188 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite + HgSe = Hg+2 + Se-2 + log_k -58.2188 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite # Enthalpy of formation: -10.4 kcal/mol - -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002 + -analytic -5.7618e+1 -1.3891e-2 -1.3223e+4 1.9351e+1 -2.0632e+2 # -Range: 0-300 Titanite - CaTiSiO5 +2.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4 - log_k 719.5839 - -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 + -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite # Enthalpy of formation: 0 kcal/mol Tl - Tl +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Tl+ - log_k 27.1743 - -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl + Tl + H+ + 0.25 O2 = 0.5 H2O + Tl+ + log_k 27.1743 + -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl # Enthalpy of formation: 0 kJ/mol - -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005 + -analytic -3.7066e+1 -7.8341e-3 9.4594e+3 1.4896e+1 -1.7904e+5 # -Range: 0-300 Tm - Tm +3.0000 H+ +0.7500 O2 = + 1.0000 Tm+++ + 1.5000 H2O - log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm + Tm + 3 H+ + 0.75 O2 = Tm+3 + 1.5 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm # Enthalpy of formation: 0 kJ/mol - -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003 + -analytic -6.744e+1 -2.8476e-2 5.9332e+4 2.3715e+1 -5.9611e+3 # -Range: 0-300 Tm(OH)3 - Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O - log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 + Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 # Enthalpy of formation: 0 kcal/mol Tm(OH)3(am) - Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O - log_k 17.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) + Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O + log_k 17.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) # Enthalpy of formation: 0 kcal/mol Tm2(CO3)3 - Tm2(CO3)3 +3.0000 H+ = + 2.0000 Tm+++ + 3.0000 HCO3- - log_k -2.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 + Tm2(CO3)3 + 3 H+ = 2 Tm+3 + 3 HCO3- + log_k -2.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 # Enthalpy of formation: 0 kcal/mol Tm2O3 - Tm2O3 +6.0000 H+ = + 2.0000 Tm+++ + 3.0000 H2O - log_k 44.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 + Tm2O3 + 6 H+ = 2 Tm+3 + 3 H2O + log_k 44.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 # Enthalpy of formation: 0 kcal/mol TmF3:.5H2O - TmF3:.5H2O = + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F- - log_k -16.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O + TmF3:.5H2O = 0.5 H2O + Tm+3 + 3 F- + log_k -16.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O # Enthalpy of formation: 0 kcal/mol TmPO4:10H2O - TmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O + TmPO4:10H2O + H+ = HPO4-2 + Tm+3 + 10 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O # Enthalpy of formation: 0 kcal/mol Tobermorite-11A - Ca5Si6H11O22.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O - log_k 65.6121 - -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A # Enthalpy of formation: -2556.42 kcal/mol - -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006 + -analytic 7.9123e+1 3.915e-2 2.9429e+4 -3.9191e+1 -2.4122e+6 # -Range: 0-300 Tobermorite-14A - Ca5Si6H21O27.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O - log_k 63.8445 - -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A + Ca5Si6H21O27.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 15.5 H2O + log_k 63.8445 + -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A # Enthalpy of formation: -2911.36 kcal/mol - -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006 + -analytic -2.0789e+2 5.2472e-3 3.9698e+4 6.7797e+1 -2.7532e+6 # -Range: 0-300 Tobermorite-9A - Ca5Si6H6O20 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O - log_k 69.0798 - -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A + Ca5Si6H6O20 + 10 H+ = 5 Ca+2 + 6 SiO2 + 8 H2O + log_k 69.0798 + -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A # Enthalpy of formation: -2375.42 kcal/mol - -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006 + -analytic -6.3384e+1 1.1722e-2 3.8954e+4 1.2268e+1 -2.8681e+6 # -Range: 0-300 Todorokite - Mn7O12:3H2O +16.0000 H+ = + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O - log_k -45.8241 - -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite + Mn7O12:3H2O + 16 H+ = MnO4-2 + 6 Mn+3 + 11 H2O + log_k -45.8241 + -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite # Enthalpy of formation: 0 kcal/mol Torbernite - Cu(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -20.3225 - -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite + Cu(UO2)2(PO4)2 + 2 H+ = Cu+2 + 2 HPO4-2 + 2 UO2+2 + log_k -20.3225 + -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite # Enthalpy of formation: -1065.74 kcal/mol - -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001 + -analytic -6.7128e+1 -4.5878e-2 3.5071e+3 1.9682e+1 5.9579e+1 # -Range: 0-200 Tremolite - Ca2Mg5Si8O22(OH)2 +14.0000 H+ = + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 - log_k 61.2367 - -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite # Enthalpy of formation: -2944.04 kcal/mol - -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006 + -analytic 8.5291e+1 4.6337e-2 3.9465e+4 -5.4414e+1 -3.1913e+6 # -Range: 0-300 Trevorite - NiFe2O4 +8.0000 H+ = + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 9.7876 - -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite # Enthalpy of formation: -1081.15 kJ/mol - -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002 + -analytic -1.4322e+2 -2.9429e-2 1.4518e+4 4.5698e+1 2.4658e+2 # -Range: 0-200 Tridymite - SiO2 = + 1.0000 SiO2 - log_k -3.8278 - -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite # Enthalpy of formation: -909.065 kJ/mol - -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002 + -analytic 3.1594e+2 6.9315e-2 -1.1358e+4 -1.2219e+2 -1.9299e+2 # -Range: 0-200 Troilite - FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- - log_k -3.8184 - -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite # Enthalpy of formation: -101.036 kJ/mol - -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001 + -analytic -1.6146e+2 -5.317e-2 4.0461e+3 6.462e+1 6.3183e+1 # -Range: 0-300 Trona-K - K2NaH(CO3)2:2H2O +1.0000 H+ = + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+ - log_k 11.5891 - -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K + K2NaH(CO3)2:2H2O + H+ = Na+ + 2 H2O + 2 HCO3- + 2 K+ + log_k 11.5891 + -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K # Enthalpy of formation: 0 kcal/mol Tsumebite - Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+ = + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O - log_k 2.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite + Pb2Cu(PO4)(OH)3:3H2O + 4 H+ = Cu+2 + HPO4-2 + 2 Pb+2 + 6 H2O + log_k 2.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite # Enthalpy of formation: 0 kcal/mol Tyuyamunite - Ca(UO2)2(VO4)2 = + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4--- - log_k -53.3757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite + Ca(UO2)2(VO4)2 = Ca+2 + 2 UO2+2 + 2 VO4-3 + log_k -53.3757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite # Enthalpy of formation: -1164.52 kcal/mol U - U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 212.7800 - -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.78 + -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U # Enthalpy of formation: 0 kJ/mol - -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006 + -analytic -2.4912e+2 -4.7104e-2 8.1115e+4 8.7008e+1 -1.0158e+6 # -Range: 0-300 U(CO3)2 - U(CO3)2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HCO3- - log_k 7.5227 - -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 + U(CO3)2 + 2 H+ = U+4 + 2 HCO3- + log_k 7.5227 + -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 # Enthalpy of formation: -1800.38 kJ/mol - -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002 + -analytic -8.5952e+1 -2.5086e-2 1.0177e+4 2.7002e+1 1.7285e+2 # -Range: 0-200 U(HPO4)2:4H2O - U(HPO4)2:4H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O - log_k -32.8650 - -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O + U(HPO4)2:4H2O = U+4 + 2 HPO4-2 + 4 H2O + log_k -32.865 + -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O # Enthalpy of formation: -4334.82 kJ/mol - -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002 + -analytic -3.8694e+2 -1.3874e-1 6.4882e+3 1.5099e+2 1.0136e+2 # -Range: 0-300 U(OH)2SO4 - U(OH)2SO4 +2.0000 H+ = + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O - log_k -3.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 + U(OH)2SO4 + 2 H+ = SO4-2 + U+4 + 2 H2O + log_k -3.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 # Enthalpy of formation: 0 kcal/mol U(SO3)2 - U(SO3)2 = + 1.0000 U++++ + 2.0000 SO3-- - log_k -36.7499 - -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 + U(SO3)2 = U+4 + 2 SO3-2 + log_k -36.7499 + -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 # Enthalpy of formation: -1883 kJ/mol - -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002 + -analytic 5.8113e+1 -2.9981e-2 -7.0503e+3 -2.5175e+1 -1.1974e+2 # -Range: 0-200 U(SO4)2 - U(SO4)2 = + 1.0000 U++++ + 2.0000 SO4-- - log_k -11.5178 - -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 + U(SO4)2 = U+4 + 2 SO4-2 + log_k -11.5178 + -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 # Enthalpy of formation: -2309.6 kJ/mol - -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001 + -analytic 3.2215e+1 -2.8662e-2 7.1066e+2 -1.519e+1 1.2057e+1 # -Range: 0-200 U(SO4)2:4H2O - U(SO4)2:4H2O = + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O - log_k -11.5287 - -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O + U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O + log_k -11.5287 + -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O # Enthalpy of formation: -3483.2 kJ/mol - -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001 + -analytic -6.9548e+1 -2.9094e-2 3.8763e+3 2.1692e+1 6.5849e+1 # -Range: 0-200 U(SO4)2:8H2O - U(SO4)2:8H2O = + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O - log_k -12.5558 - -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O + U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O + log_k -12.5558 + -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O # Enthalpy of formation: -4662.6 kJ/mol - -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002 + -analytic -1.7141e+2 -2.9548e-2 6.7423e+3 5.8614e+1 1.1455e+2 # -Range: 0-200 U2C3 - U2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HCO3- - log_k 455.3078 - -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 + U2C3 + 4.5 O2 + 3 H+ = 2 U+3 + 3 HCO3- + log_k 455.3078 + -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 # Enthalpy of formation: -183.3 kJ/mol - -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006 + -analytic -3.834e+2 -1.5374e-1 1.5922e+5 1.4643e+2 -1.0584e+6 # -Range: 0-300 U2F9 - U2F9 +2.0000 H2O = + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F- - log_k -45.5022 - -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 + U2F9 + 2 H2O = U+4 + UO2+ + 4 H+ + 9 F- + log_k -45.5022 + -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 # Enthalpy of formation: -4015.92 kJ/mol - -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002 + -analytic -8.8191e+2 -3.0477e-1 2.0493e+4 3.469e+2 3.2003e+2 # -Range: 0-300 U2O2Cl5 - U2O2Cl5 = + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl- - log_k 19.2752 - -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 # Enthalpy of formation: -2197.4 kJ/mol - -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002 + -analytic -4.3945e+2 -1.6239e-1 2.1694e+4 1.7551e+2 3.3865e+2 # -Range: 0-300 U2O3F6 - U2O3F6 +1.0000 H2O = + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F- - log_k -2.5066 - -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 + U2O3F6 + H2O = 2 H+ + 2 UO2+2 + 6 F- + log_k -2.5066 + -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 # Enthalpy of formation: -3579.2 kJ/mol - -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001 + -analytic -3.2332e+1 -5.9519e-2 5.7857e+3 1.1372e+1 9.826e+1 # -Range: 0-200 U2S3 - U2S3 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HS- - log_k 6.5279 - -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 + U2S3 + 3 H+ = 2 U+3 + 3 HS- + log_k 6.5279 + -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 # Enthalpy of formation: -879 kJ/mol - -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002 + -analytic -3.0494e+2 -1.0983e-1 1.3647e+4 1.2059e+2 2.1304e+2 # -Range: 0-300 U2Se3 - U2Se3 +4.5000 O2 = + 2.0000 U+++ + 3.0000 SeO3-- - log_k 248.0372 - -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 + U2Se3 + 4.5 O2 = 2 U+3 + 3 SeO3-2 + log_k 248.0372 + -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 # Enthalpy of formation: -711 kJ/mol - -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003 + -analytic 4.9999e+2 -1.6488e-2 6.4991e+4 -1.8795e+2 1.1035e+3 # -Range: 0-200 U3As4 - U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O = + 3.0000 U+++ + 4.0000 H2AsO3- - log_k 487.6802 - -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 + U3As4 + 5.25 O2 + 5 H+ + 1.5 H2O = 3 U+3 + 4 H2AsO3- + log_k 487.6802 + -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 # Enthalpy of formation: -720 kJ/mol - -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006 + -analytic -9.0215e+2 -2.5804e-1 1.9974e+5 3.3331e+2 -2.4911e+6 # -Range: 0-300 U3O5F8 - U3O5F8 +1.0000 H2O = + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F- - log_k -2.7436 - -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 + U3O5F8 + H2O = 2 H+ + 3 UO2+2 + 8 F- + log_k -2.7436 + -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 # Enthalpy of formation: -5192.95 kJ/mol - -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002 + -analytic -7.7653e+2 -2.7294e-1 2.918e+4 3.0599e+2 4.5556e+2 # -Range: 0-300 U3P4 - U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+ = + 3.0000 U+++ + 4.0000 HPO4-- - log_k 827.5586 - -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 + U3P4 + 7.25 O2 + 1.5 H2O + H+ = 3 U+3 + 4 HPO4-2 + log_k 827.5586 + -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 # Enthalpy of formation: -843 kJ/mol - -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006 + -analytic -2.7243e+3 -6.2927e-1 4.013e+5 1.0021e+3 -7.672e+6 # -Range: 0-300 U3S5 - U3S5 +5.0000 H+ = + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS- - log_k -0.3680 - -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.368 + -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 # Enthalpy of formation: -1431 kJ/mol - -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002 + -analytic -1.1011e+2 -6.7959e-2 1.0369e+4 3.8481e+1 1.7611e+2 # -Range: 0-200 U3Sb4 - U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O = + 3.0000 U+++ + 4.0000 Sb(OH)3 - log_k 575.0349 - -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 + U3Sb4 + 9 H+ + 5.25 O2 + 1.5 H2O = 3 U+3 + 4 Sb(OH)3 + log_k 575.0349 + -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 # Enthalpy of formation: -451.9 kJ/mol U3Se4 - U3Se4 +6.2500 O2 +1.0000 H+ = + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3-- - log_k 375.2823 - -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 + U3Se4 + 6.25 O2 + H+ = 0.5 H2O + 3 U+3 + 4 SeO3-2 + log_k 375.2823 + -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 # Enthalpy of formation: -983 kJ/mol - -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003 + -analytic 6.7219e+2 -2.2708e-2 1.0025e+5 -2.5317e+2 1.7021e+3 # -Range: 0-200 U3Se5 - U3Se5 +7.2500 O2 +0.5000 H2O = + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3-- - log_k 376.5747 - -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 + U3Se5 + 7.25 O2 + 0.5 H2O = H+ + 3 U+3 + 5 SeO3-2 + log_k 376.5747 + -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 # Enthalpy of formation: -1130 kJ/mol - -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003 + -analytic 8.3306e+2 -2.6526e-2 9.5737e+4 -3.1109e+2 1.6255e+3 # -Range: 0-200 U4F17 - U4F17 +2.0000 H2O = + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F- - log_k -104.7657 - -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 + U4F17 + 2 H2O = UO2+ + 3 U+4 + 4 H+ + 17 F- + log_k -104.7657 + -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 # Enthalpy of formation: -7849.66 kJ/mol - -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002 + -analytic -1.7466e+3 -5.9186e-1 4.0017e+4 6.8046e+2 6.2494e+2 # -Range: 0-300 U5O12Cl - U5O12Cl +4.0000 H+ = + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+ - log_k -18.7797 - -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl + U5O12Cl + 4 H+ = Cl- + 2 H2O + 5 UO2+ + log_k -18.7797 + -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl # Enthalpy of formation: -5854.4 kJ/mol - -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001 + -analytic -7.3802e+1 2.918e-2 4.6804e+3 1.2371e+1 7.9503e+1 # -Range: 0-200 UAs - UAs +2.0000 H+ +1.5000 O2 = + 1.0000 H2AsO3- + 1.0000 U+++ - log_k 149.0053 - -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs + UAs + 2 H+ + 1.5 O2 = H2AsO3- + U+3 + log_k 149.0053 + -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs # Enthalpy of formation: -234.3 kJ/mol - -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002 + -analytic -5.0217e+1 -4.2992e-2 4.848e+4 1.9964e+1 7.565e+2 # -Range: 0-300 UAs2 - UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+ = + 1.0000 U+++ + 2.0000 H2AsO3- - log_k 189.1058 - -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 + UAs2 + 2.25 O2 + 1.5 H2O + H+ = U+3 + 2 H2AsO3- + log_k 189.1058 + -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 # Enthalpy of formation: -252 kJ/mol - -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002 + -analytic -8.7361e+1 -7.5252e-2 6.1445e+4 3.7485e+1 9.5881e+2 # -Range: 0-300 UBr2Cl - UBr2Cl = + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br- - log_k 17.7796 - -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl + UBr2Cl = Cl- + U+3 + 2 Br- + log_k 17.7796 + -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl # Enthalpy of formation: -750.6 kJ/mol - -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001 + -analytic 3.0364e+0 -3.2187e-2 5.2314e+3 2.7418e+0 8.8836e+1 # -Range: 0-200 UBr2Cl2 - UBr2Cl2 = + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl- - log_k 26.2185 - -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 + UBr2Cl2 = U+4 + 2 Br- + 2 Cl- + log_k 26.2185 + -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 # Enthalpy of formation: -907.9 kJ/mol - -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000 + -analytic 3.8089e+0 -3.8781e-2 1.0125e+4 0e+0 0e+0 # -Range: 0-200 UBr3 - UBr3 = + 1.0000 U+++ + 3.0000 Br- - log_k 20.2249 - -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 + UBr3 = U+3 + 3 Br- + log_k 20.2249 + -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 # Enthalpy of formation: -698.7 kJ/mol - -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002 + -analytic -2.4366e+2 -9.8651e-2 1.2538e+4 1.0151e+2 1.9572e+2 # -Range: 0-300 UBr3Cl - UBr3Cl = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br- - log_k 29.1178 - -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl + UBr3Cl = Cl- + U+4 + 3 Br- + log_k 29.1178 + -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl # Enthalpy of formation: -852.3 kJ/mol - -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002 + -analytic 1.1204e+1 -3.7109e-2 1.0473e+4 -2.4905e+0 1.7784e+2 # -Range: 0-200 UBr4 - UBr4 = + 1.0000 U++++ + 4.0000 Br- - log_k 31.2904 - -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 + UBr4 = U+4 + 4 Br- + log_k 31.2904 + -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 # Enthalpy of formation: -802.1 kJ/mol - -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002 + -analytic -3.38e+2 -1.294e-1 2.0674e+4 1.3678e+2 3.227e+2 # -Range: 0-300 UBr5 - UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- - log_k 41.6312 - -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 + UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br- + log_k 41.6312 + -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 # Enthalpy of formation: -810.4 kJ/mol - -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002 + -analytic -3.2773e+2 -1.4356e-1 1.8709e+4 1.4117e+2 2.9204e+2 # -Range: 0-300 UBrCl2 - UBrCl2 = + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl- - log_k 14.5048 - -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 + UBrCl2 = Br- + U+3 + 2 Cl- + log_k 14.5048 + -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 # Enthalpy of formation: -812.1 kJ/mol - -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001 + -analytic -5.3713e+0 -3.4256e-2 4.6251e+3 5.8875e+0 7.8542e+1 # -Range: 0-200 UBrCl3 - UBrCl3 = + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl- - log_k 23.5258 - -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 + UBrCl3 = Br- + U+4 + 3 Cl- + log_k 23.5258 + -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 # Enthalpy of formation: -967.3 kJ/mol - -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002 + -analytic -5.6867e+0 -4.1166e-2 9.6664e+3 3.6579e+0 1.6415e+2 # -Range: 0-200 UC - UC +2.0000 H+ +1.7500 O2 = + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++ - log_k 194.8241 - -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC # Enthalpy of formation: -97.9 kJ/mol - -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002 + -analytic -4.6329e+1 -4.46e-2 6.1417e+4 1.9566e+1 9.5836e+2 # -Range: 0-300 UC1.94(alpha) - UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O = + 1.0000 U+++ + 1.9400 HCO3- - log_k 257.1619 - -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) + UC1.94 + 2.69 O2 + 1.06 H+ + 0.44 H2O = U+3 + 1.94 HCO3- + log_k 257.1619 + -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) # Enthalpy of formation: -85.324 kJ/mol - -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006 + -analytic -5.8194e+2 -1.461e-1 1.0917e+5 2.1638e+2 -1.6852e+6 # -Range: 0-300 UCl2F2 - UCl2F2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F- - log_k -3.5085 - -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 + UCl2F2 = U+4 + 2 Cl- + 2 F- + log_k -3.5085 + -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 # Enthalpy of formation: -1466 kJ/mol - -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002 + -analytic -3.9662e+2 -1.3879e-1 1.471e+4 1.5562e+2 2.2965e+2 # -Range: 0-300 UCl2I2 - UCl2I2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I- - log_k 30.2962 - -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 + UCl2I2 = U+4 + 2 Cl- + 2 I- + log_k 30.2962 + -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 # Enthalpy of formation: -768.8 kJ/mol - -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002 + -analytic -1.2922e+1 -4.3178e-2 1.1219e+4 7.4562e+0 1.9052e+2 # -Range: 0-200 UCl3 - UCl3 = + 1.0000 U+++ + 3.0000 Cl- - log_k 13.0062 - -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 # Enthalpy of formation: -863.7 kJ/mol - -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002 + -analytic -2.6388e+2 -1.0241e-1 1.1629e+4 1.0846e+2 1.8155e+2 # -Range: 0-300 UCl3F - UCl3F = + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl- - log_k 10.3200 - -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F + UCl3F = F- + U+4 + 3 Cl- + log_k 10.32 + -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F # Enthalpy of formation: -1243 kJ/mol - -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002 + -analytic -3.7971e+2 -1.3681e-1 1.7127e+4 1.5086e+2 2.6736e+2 # -Range: 0-300 UCl3I - UCl3I = + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl- - log_k 25.5388 - -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I + UCl3I = I- + U+4 + 3 Cl- + log_k 25.5388 + -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I # Enthalpy of formation: -898.3 kJ/mol - -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002 + -analytic -1.3362e+1 -4.3214e-2 1.0167e+4 7.1426e+0 1.7265e+2 # -Range: 0-200 UCl4 - UCl4 = + 1.0000 U++++ + 4.0000 Cl- - log_k 21.9769 - -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 # Enthalpy of formation: -1018.8 kJ/mol - -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002 + -analytic -3.6881e+2 -1.3618e-1 1.9685e+4 1.4763e+2 3.0727e+2 # -Range: 0-300 UCl5 - UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- - log_k 37.3147 - -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 + UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl- + log_k 37.3147 + -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 # Enthalpy of formation: -1039 kJ/mol - -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002 + -analytic -3.6392e+2 -1.5133e-1 1.9617e+4 1.5376e+2 3.0622e+2 # -Range: 0-300 UCl6 - UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- - log_k 57.5888 - -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 # Enthalpy of formation: -1066.5 kJ/mol - -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002 + -analytic -4.5589e+2 -1.9203e-1 2.8029e+4 1.9262e+2 4.375e+2 # -Range: 0-300 UClF3 - UClF3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F- - log_k -17.5122 - -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 + UClF3 = Cl- + U+4 + 3 F- + log_k -17.5122 + -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 # Enthalpy of formation: -1690 kJ/mol - -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002 + -analytic -4.1346e+2 -1.4077e-1 1.2237e+4 1.6036e+2 1.9107e+2 # -Range: 0-300 UClI3 - UClI3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I- - log_k 35.2367 - -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 + UClI3 = Cl- + U+4 + 3 I- + log_k 35.2367 + -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 # Enthalpy of formation: -643.8 kJ/mol - -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002 + -analytic -1.1799e+1 -4.3208e-2 1.2045e+4 7.8829e+0 2.0455e+2 # -Range: 0-200 UF3 - UF3 = + 1.0000 U+++ + 3.0000 F- - log_k -19.4125 - -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 + UF3 = U+3 + 3 F- + log_k -19.4125 + -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 # Enthalpy of formation: -1501.4 kJ/mol - -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001 + -analytic -3.153e+2 -1.0945e-1 6.1335e+3 1.2443e+2 9.5799e+1 # -Range: 0-300 UF4 - UF4 = + 1.0000 U++++ + 4.0000 F- - log_k -29.2004 - -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 + UF4 = U+4 + 4 F- + log_k -29.2004 + -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 # Enthalpy of formation: -1914.2 kJ/mol - -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002 + -analytic -4.2411e+2 -1.4147e-1 9.6621e+3 1.6352e+2 1.5089e+2 # -Range: 0-300 UF4:2.5H2O - UF4:2.5H2O = + 1.0000 U++++ + 2.5000 H2O + 4.0000 F- - log_k -33.3685 - -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O + UF4:2.5H2O = U+4 + 2.5 H2O + 4 F- + log_k -33.3685 + -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O # Enthalpy of formation: -2671.47 kJ/mol - -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002 + -analytic -4.4218e+2 -1.4305e-1 8.2922e+3 1.7118e+2 1.2952e+2 # -Range: 0-300 UF5(alpha) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k -12.8376 - -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) + UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- + log_k -12.8376 + -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) # Enthalpy of formation: -2075.3 kJ/mol - -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002 + -analytic -4.5126e+2 -1.6121e-1 1.1997e+4 1.803e+2 1.8733e+2 # -Range: 0-300 UF5(beta) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k -13.1718 - -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) + UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- + log_k -13.1718 + -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) # Enthalpy of formation: -2083.2 kJ/mol - -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002 + -analytic -4.502e+2 -1.6121e-1 1.1584e+4 1.803e+2 1.8089e+2 # -Range: 0-300 UF6 - UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- - log_k 17.4292 - -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 + UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F- + log_k 17.4292 + -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 # Enthalpy of formation: -2197.7 kJ/mol - -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002 + -analytic -5.8427e+2 -2.1223e-1 2.5296e+4 2.344e+2 3.9489e+2 # -Range: 0-300 UH3(beta) - UH3 +3.0000 H+ +1.5000 O2 = + 1.0000 U+++ + 3.0000 H2O - log_k 199.7683 - -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) # Enthalpy of formation: -126.98 kJ/mol - -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003 + -analytic 5.287e+1 4.2151e-3 6.0167e+4 -2.2701e+1 1.0217e+3 # -Range: 0-200 UI3 - UI3 = + 1.0000 U+++ + 3.0000 I- - log_k 29.0157 - -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 + UI3 = U+3 + 3 I- + log_k 29.0157 + -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 # Enthalpy of formation: -467.4 kJ/mol - -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002 + -analytic -2.4505e+2 -9.9867e-2 1.4579e+4 1.0301e+2 2.2757e+2 # -Range: 0-300 UI4 - UI4 = + 1.0000 U++++ + 4.0000 I- - log_k 39.3102 - -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 + UI4 = U+4 + 4 I- + log_k 39.3102 + -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 # Enthalpy of formation: -518.8 kJ/mol - -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002 + -analytic -3.4618e+2 -1.3227e-1 2.232e+4 1.4145e+2 3.4839e+2 # -Range: 0-300 UN - UN +3.0000 H+ = + 1.0000 NH3 + 1.0000 U+++ - log_k 41.7130 - -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN + UN + 3 H+ = NH3 + U+3 + log_k 41.713 + -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN # Enthalpy of formation: -290 kJ/mol - -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006 + -analytic -1.6393e+2 -1.1679e-3 2.8845e+3 6.5637e+1 3.0122e+6 # -Range: 0-300 UN1.59(alpha) - UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2 = + 1.0000 UO2+ + 1.5900 NH3 - log_k 38.3930 - -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) + UN1.59 + 1.885 H2O + H+ + 0.0575 O2 = UO2+ + 1.59 NH3 + log_k 38.393 + -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) # Enthalpy of formation: -379.2 kJ/mol - -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002 + -analytic 1.8304e+1 1.1109e-2 1.2064e+4 -9.5741e+0 2.0485e+2 # -Range: 0-200 UN1.73(alpha) - UN1.73 +2.0950 H2O +1.0000 H+ = + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3 - log_k 27.2932 - -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) + UN1.73 + 2.095 H2O + H+ = 0.0475 O2 + UO2+ + 1.73 NH3 + log_k 27.2932 + -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) # Enthalpy of formation: -398.5 kJ/mol - -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002 + -analytic 1.0012e+1 1.0398e-2 8.9348e+3 -6.3817e+0 1.5172e+2 # -Range: 0-200 UO2(AsO3)2 - UO2(AsO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H2AsO4- - log_k 6.9377 - -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 + UO2(AsO3)2 + 2 H2O = UO2+2 + 2 H2AsO4- + log_k 6.9377 + -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 # Enthalpy of formation: -2156.6 kJ/mol - -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002 + -analytic -1.605e+2 -6.6472e-2 8.2129e+3 6.4533e+1 1.282e+2 # -Range: 0-300 UO2(IO3)2 - UO2(IO3)2 = + 1.0000 UO2++ + 2.0000 IO3- - log_k -7.2871 - -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 + UO2(IO3)2 = UO2+2 + 2 IO3- + log_k -7.2871 + -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 # Enthalpy of formation: -1461.28 kJ/mol - -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001 + -analytic -2.7047e+1 -1.4267e-2 -1.5055e+1 9.7226e+0 -2.464e-1 # -Range: 0-200 UO2(NO3)2 - UO2(NO3)2 = + 1.0000 UO2++ + 2.0000 NO3- - log_k 11.9598 - -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 # Enthalpy of formation: -1351 kJ/mol - -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001 + -analytic -1.2216e+1 -1.1261e-2 3.9895e+3 5.7166e+0 6.7751e+1 # -Range: 0-200 UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3- - log_k 4.9446 - -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = UO2+2 + 2 H2O + 2 NO3- + log_k 4.9446 + -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O # Enthalpy of formation: -1978.7 kJ/mol - -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001 + -analytic -1.3989e+2 -5.213e-2 4.3758e+3 5.8868e+1 6.8322e+1 # -Range: 0-300 UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O - log_k 3.7161 - -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O + log_k 3.7161 + -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O # Enthalpy of formation: -2280.4 kJ/mol - -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001 + -analytic -1.5037e+2 -5.2234e-2 4.0783e+3 6.3024e+1 6.3682e+1 # -Range: 0-300 UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O - log_k 2.3189 - -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O # Enthalpy of formation: -3167.5 kJ/mol - -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001 + -analytic -1.4019e+2 -4.3682e-2 2.7842e+3 5.907e+1 4.3486e+1 # -Range: 0-300 UO2(NO3)2:H2O - UO2(NO3)2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3- - log_k 8.5103 - -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O + UO2(NO3)2:H2O = H2O + UO2+2 + 2 NO3- + log_k 8.5103 + -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O # Enthalpy of formation: -1664 kJ/mol - -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001 + -analytic -3.7575e+1 -1.1342e-2 3.7548e+3 1.4899e+1 6.3776e+1 # -Range: 0-200 UO2(OH)2(beta) - UO2(OH)2 +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O - log_k 4.9457 - -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) # Enthalpy of formation: -1533.8 kJ/mol - -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001 + -analytic -1.7478e+1 -1.6806e-3 3.4226e+3 4.626e+0 5.3412e+1 # -Range: 0-300 UO2(PO3)2 - UO2(PO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4-- - log_k -16.2805 - -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 + UO2(PO3)2 + 2 H2O = UO2+2 + 2 H+ + 2 HPO4-2 + log_k -16.2805 + -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 # Enthalpy of formation: -2973 kJ/mol - -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002 + -analytic -3.2995e+2 -1.3747e-1 8.0652e+3 1.3237e+2 1.2595e+2 # -Range: 0-300 UO2(am) - UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O - log_k 0.1091 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.1091 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) # Enthalpy of formation: 0 kcal/mol UO2.25 - UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O - log_k -4.8193 - -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 + UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O + log_k -4.8193 + -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 # Enthalpy of formation: -1128.3 kJ/mol - -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002 + -analytic -1.9073e+2 -4.1793e-2 7.3391e+3 7.0213e+1 1.1457e+2 # -Range: 0-300 UO2.25(beta) - UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O - log_k -4.7593 - -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) + UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O + log_k -4.7593 + -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) # Enthalpy of formation: -1127.4 kJ/mol - -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001 + -analytic -3.6654e+1 -2.4013e-3 2.9632e+3 9.1625e+0 4.6249e+1 # -Range: 0-300 UO2.3333(beta) # UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O - (UO2.3333)2 + 8.0000 H+ = 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O - log_k -27.7177 - -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) + (UO2.3333)2 + 8 H+ = 0.3333 O2 + 2 U+4 + 4 H2O + log_k -27.7177 + -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) # Enthalpy of formation: -1142 kJ/mol - -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005 + -analytic -7.479e+0 -6.8382e-4 -2.7277e+3 -7.2107e+0 6.1873e+5 # -Range: 0-300 UO2.6667 # UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O - (UO2.6667)2 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O - log_k -43.6051 - -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 + (UO2.6667)2 + 8 H+ = 0.6667 O2 + 2 U+4 + 4 H2O + log_k -43.6051 + -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 # Enthalpy of formation: -1191.6 kJ/mol - -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006 + -analytic 1.2095e+2 2.0118e-2 -1.4968e+4 -5.3552e+1 1.0813e+6 # -Range: 0-300 UO2Br2 - UO2Br2 = + 1.0000 UO2++ + 2.0000 Br- - log_k 16.5103 - -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 + UO2Br2 = UO2+2 + 2 Br- + log_k 16.5103 + -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 # Enthalpy of formation: -1137.4 kJ/mol - -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002 + -analytic -1.4876e+2 -6.2715e-2 9.02e+3 6.2108e+1 1.4079e+2 # -Range: 0-300 UO2Br2:3H2O - UO2Br2:3H2O = + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O - log_k 9.4113 - -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O + UO2Br2:3H2O = UO2+2 + 2 Br- + 3 H2O + log_k 9.4113 + -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O # Enthalpy of formation: -2058 kJ/mol - -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001 + -analytic -6.8507e+1 -1.6834e-2 5.1409e+3 2.6546e+1 8.7324e+1 # -Range: 0-200 UO2Br2:H2O - UO2Br2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br- - log_k 12.1233 - -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O + UO2Br2:H2O = H2O + UO2+2 + 2 Br- + log_k 12.1233 + -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O # Enthalpy of formation: -1455.9 kJ/mol - -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001 + -analytic -1.7519e+1 -1.6603e-2 4.3544e+3 8.0748e+0 7.395e+1 # -Range: 0-200 UO2BrOH:2H2O - UO2BrOH:2H2O +1.0000 H+ = + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O - log_k 4.2026 - -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O + UO2BrOH:2H2O + H+ = Br- + UO2+2 + 3 H2O + log_k 4.2026 + -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O # Enthalpy of formation: -1958.2 kJ/mol - -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001 + -analytic -8.3411e+1 -1.0024e-2 5.0411e+3 2.9781e+1 8.5633e+1 # -Range: 0-200 UO2CO3 - UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ - log_k -4.1267 - -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1267 + -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 # Enthalpy of formation: -1689.65 kJ/mol - -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001 + -analytic -4.4869e+1 -1.1541e-2 1.9475e+3 1.5215e+1 3.3086e+1 # -Range: 0-200 UO2Cl - UO2Cl = + 1.0000 Cl- + 1.0000 UO2+ - log_k -0.5154 - -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl + UO2Cl = Cl- + UO2+ + log_k -0.5154 + -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl # Enthalpy of formation: -1171.1 kJ/mol - -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001 + -analytic -7.3291e+1 -2.594e-2 2.5753e+3 2.9038e+1 4.0207e+1 # -Range: 0-300 UO2Cl2 - UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 12.1394 - -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 + UO2Cl2 = UO2+2 + 2 Cl- + log_k 12.1394 + -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 # Enthalpy of formation: -1243.6 kJ/mol - -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002 + -analytic -1.6569e+2 -6.6249e-2 8.692e+3 6.8055e+1 1.3568e+2 # -Range: 0-300 UO2Cl2:3H2O - UO2Cl2:3H2O = + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O - log_k 5.6163 - -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O + UO2Cl2:3H2O = UO2+2 + 2 Cl- + 3 H2O + log_k 5.6163 + -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O # Enthalpy of formation: -2164.8 kJ/mol - -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001 + -analytic -8.4932e+1 -2.0867e-2 4.7594e+3 3.2654e+1 8.085e+1 # -Range: 0-200 UO2Cl2:H2O - UO2Cl2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl- - log_k 8.2880 - -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O + UO2Cl2:H2O = H2O + UO2+2 + 2 Cl- + log_k 8.288 + -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O # Enthalpy of formation: -1559.8 kJ/mol - -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001 + -analytic -3.4458e+1 -2.063e-2 4.1231e+3 1.417e+1 7.0029e+1 # -Range: 0-200 UO2ClOH:2H2O - UO2ClOH:2H2O +1.0000 H+ = + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O - log_k 2.3064 - -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O + UO2ClOH:2H2O + H+ = Cl- + UO2+2 + 3 H2O + log_k 2.3064 + -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O # Enthalpy of formation: -2010.4 kJ/mol - -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001 + -analytic -9.1834e+1 -1.2041e-2 4.9131e+3 3.2835e+1 8.3462e+1 # -Range: 0-200 UO2F2 - UO2F2 = + 1.0000 UO2++ + 2.0000 F- - log_k -7.2302 - -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 + UO2F2 = UO2+2 + 2 F- + log_k -7.2302 + -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 # Enthalpy of formation: -1653.5 kJ/mol - -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001 + -analytic -2.0303e+2 -7.1028e-2 5.9356e+3 7.9627e+1 9.2679e+1 # -Range: 0-300 UO2F2:3H2O - UO2F2:3H2O = + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O - log_k -7.3692 - -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O + UO2F2:3H2O = UO2+2 + 2 F- + 3 H2O + log_k -7.3692 + -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O # Enthalpy of formation: -2534.39 kJ/mol - -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001 + -analytic -1.0286e+2 -2.1223e-2 3.4855e+3 3.642e+1 5.9224e+1 # -Range: 0-200 UO2FOH - UO2FOH +1.0000 H+ = + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++ - log_k -1.8426 - -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH + UO2FOH + H+ = F- + H2O + UO2+2 + log_k -1.8426 + -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH # Enthalpy of formation: -1598.48 kJ/mol - -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001 + -analytic -4.9229e+1 -1.1984e-2 3.2086e+3 1.6244e+1 5.4503e+1 # -Range: 0-200 UO2FOH:2H2O - UO2FOH:2H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O - log_k -2.6606 - -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O + UO2FOH:2H2O + H+ = F- + UO2+2 + 3 H2O + log_k -2.6606 + -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O # Enthalpy of formation: -2190.01 kJ/mol - -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001 + -analytic -1.0011e+2 -1.2203e-2 4.5446e+3 3.469e+1 7.7208e+1 # -Range: 0-200 UO2FOH:H2O - UO2FOH:H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O - log_k -2.2838 - -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O + UO2FOH:H2O + H+ = F- + UO2+2 + 2 H2O + log_k -2.2838 + -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O # Enthalpy of formation: -1894.5 kJ/mol - -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001 + -analytic -7.4628e+1 -1.2086e-2 3.8625e+3 2.5456e+1 6.5615e+1 # -Range: 0-200 UO2HPO4 - UO2HPO4 = + 1.0000 HPO4-- + 1.0000 UO2++ - log_k -12.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 + UO2HPO4 = HPO4-2 + UO2+2 + log_k -12.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 # Enthalpy of formation: 0 kcal/mol UO2HPO4:4H2O - UO2HPO4:4H2O = + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O - log_k -13.0231 - -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O + UO2HPO4:4H2O = HPO4-2 + UO2+2 + 4 H2O + log_k -13.0231 + -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O # Enthalpy of formation: -3469.97 kJ/mol - -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001 + -analytic -1.1784e+2 -1.9418e-2 2.7547e+3 4.0963e+1 4.6818e+1 # -Range: 0-200 UO2SO3 - UO2SO3 = + 1.0000 SO3-- + 1.0000 UO2++ - log_k -15.9812 - -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 + UO2SO3 = SO3-2 + UO2+2 + log_k -15.9812 + -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 # Enthalpy of formation: -1661 kJ/mol - -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001 + -analytic 2.5751e+1 -1.3871e-2 -3.0305e+3 -1.109e+1 -5.147e+1 # -Range: 0-200 UO2SO4 - UO2SO4 = + 1.0000 SO4-- + 1.0000 UO2++ - log_k 1.9681 - -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 # Enthalpy of formation: -1845.14 kJ/mol - -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002 + -analytic -1.5677e+2 -6.531e-2 6.7411e+3 6.2867e+1 1.0523e+2 # -Range: 0-300 UO2SO4:2.5H2O - UO2SO4:2.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O - log_k -1.4912 - -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O + UO2SO4:2.5H2O = SO4-2 + UO2+2 + 2.5 H2O + log_k -1.4912 + -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O # Enthalpy of formation: -2607 kJ/mol - -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001 + -analytic -4.8908e+1 -1.3445e-2 2.8658e+3 1.6894e+1 4.8683e+1 # -Range: 0-200 UO2SO4:3.5H2O - UO2SO4:3.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O - log_k -1.4805 - -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O + UO2SO4:3.5H2O = SO4-2 + UO2+2 + 3.5 H2O + log_k -1.4805 + -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O # Enthalpy of formation: -2901.6 kJ/mol - -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001 + -analytic -7.418e+1 -1.3565e-2 3.5963e+3 2.6136e+1 6.1096e+1 # -Range: 0-200 UO2SO4:3H2O - UO2SO4:3H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O - log_k -1.4028 - -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O # Enthalpy of formation: -2751.5 kJ/mol - -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001 + -analytic -5.0134e+1 -1.0321e-2 3.0505e+3 1.6799e+1 5.1818e+1 # -Range: 0-200 UO2SO4:H2O - UO2SO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++ - log_k -6.0233 - -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O + UO2SO4:H2O = H2O + SO4-2 + UO2+2 + log_k -6.0233 + -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O # Enthalpy of formation: -519.9 kcal/mol - -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001 + -analytic -1.8879e+2 -6.9827e-2 5.5636e+3 7.4717e+1 8.687e+1 # -Range: 0-300 UO3(alpha) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 8.6391 - -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.6391 + -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) # Enthalpy of formation: -1217.5 kJ/mol - -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001 + -analytic -1.4099e+1 -1.9063e-3 4.7742e+3 2.9478e+0 7.4501e+1 # -Range: 0-300 UO3(beta) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 8.3095 - -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) # Enthalpy of formation: -1220.3 kJ/mol - -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001 + -analytic -1.2298e+1 -1.78e-3 4.5621e+3 2.3593e+0 7.1191e+1 # -Range: 0-300 UO3(gamma) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 7.7073 - -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) + UO3 + 2 H+ = H2O + UO2+2 + log_k 7.7073 + -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) # Enthalpy of formation: -1223.8 kJ/mol - -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001 + -analytic -1.1573e+1 -2.356e-3 4.3124e+3 2.2305e+0 6.7294e+1 # -Range: 0-300 UO3:.9H2O(alpha) - UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O - log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) + UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) # Enthalpy of formation: -1506.3 kJ/mol - -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001 + -analytic -6.9286e+1 -3.0624e-3 5.5984e+3 2.2809e+1 9.5092e+1 # -Range: 0-200 UO3:2H2O - UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O # Enthalpy of formation: -1826.1 kJ/mol - -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001 + -analytic -5.953e+1 -9.8107e-3 4.4975e+3 2.1098e+1 7.0196e+1 # -Range: 0-300 UOBr2 - UOBr2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br- - log_k 7.9722 - -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 + UOBr2 + 2 H+ = H2O + U+4 + 2 Br- + log_k 7.9722 + -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 # Enthalpy of formation: -973.6 kJ/mol - -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002 + -analytic -2.0747e+2 -7.05e-2 1.1746e+4 7.9629e+1 1.8334e+2 # -Range: 0-300 UOBr3 - UOBr3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br- - log_k 23.5651 - -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 + UOBr3 + H2O = UO2+ + 2 H+ + 3 Br- + log_k 23.5651 + -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 # Enthalpy of formation: -954 kJ/mol - -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002 + -analytic -2.0001e+2 -8.4632e-2 1.1381e+4 8.5102e+1 1.7765e+2 # -Range: 0-300 UOCl - UOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++ - log_k 10.3872 - -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl + UOCl + 2 H+ = Cl- + H2O + U+3 + log_k 10.3872 + -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl # Enthalpy of formation: -833.9 kJ/mol - -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002 + -analytic -1.1989e+2 -4.0791e-2 8.0834e+3 4.66e+1 1.2617e+2 # -Range: 0-300 UOCl2 - UOCl2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl- - log_k 5.4559 - -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 + UOCl2 + 2 H+ = H2O + U+4 + 2 Cl- + log_k 5.4559 + -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 # Enthalpy of formation: -1069.3 kJ/mol - -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002 + -analytic -2.2096e+2 -7.3329e-2 1.1858e+4 8.425e+1 1.8509e+2 # -Range: 0-300 UOCl3 - UOCl3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl- - log_k 12.6370 - -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 + UOCl3 + H2O = UO2+ + 2 H+ + 3 Cl- + log_k 12.637 + -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 # Enthalpy of formation: -1140 kJ/mol - -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002 + -analytic -2.1934e+2 -8.8639e-2 9.3198e+3 9.1775e+1 1.4549e+2 # -Range: 0-300 UOF2 - UOF2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 F- - log_k -18.1473 - -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 + UOF2 + 2 H+ = H2O + U+4 + 2 F- + log_k -18.1473 + -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 # Enthalpy of formation: -1504.6 kJ/mol - -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001 + -analytic -6.9471e+1 -2.6188e-2 2.5576e+3 2.0428e+1 4.3454e+1 # -Range: 0-200 UOF2:H2O - UOF2:H2O +2.0000 H+ = + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O - log_k -18.7019 - -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O + UOF2:H2O + 2 H+ = U+4 + 2 F- + 2 H2O + log_k -18.7019 + -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O # Enthalpy of formation: -1802 kJ/mol - -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001 + -analytic -9.501e+1 -2.6355e-2 3.1474e+3 2.9746e+1 5.348e+1 # -Range: 0-200 UOF4 - UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- - log_k 4.5737 - -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 + UOF4 + H2O = UO2+2 + 2 H+ + 4 F- + log_k 4.5737 + -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 # Enthalpy of formation: -1924.6 kJ/mol - -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001 + -analytic -5.9731e+0 -3.8581e-2 4.6903e+3 2.5464e+0 7.9649e+1 # -Range: 0-200 UOFOH - UOFOH +3.0000 H+ = + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O - log_k -8.9274 - -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH + UOFOH + 3 H+ = F- + U+4 + 2 H2O + log_k -8.9274 + -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH # Enthalpy of formation: -1426.7 kJ/mol - -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001 + -analytic -9.2412e+1 -1.7293e-2 5.815e+3 2.794e+1 9.8779e+1 # -Range: 0-200 UOFOH:.5H2O - UOFOH:.5H2O +1.0000 H+ +0.5000 O2 = + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O - log_k 24.5669 - -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O + UOFOH:.5H2O + H+ + 0.5 O2 = F- + UO2+2 + 1.5 H2O + log_k 24.5669 + -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O # Enthalpy of formation: -1576.1 kJ/mol - -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002 + -analytic -1.1024e+1 -7.718e-3 1.0019e+4 1.7305e+0 1.7014e+2 # -Range: 0-200 UP - UP +2.0000 O2 +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 U+++ - log_k 233.4928 - -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP + UP + 2 O2 + H+ = HPO4-2 + U+3 + log_k 233.4928 + -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP # Enthalpy of formation: -269.8 kJ/mol - -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005 + -analytic -2.1649e+2 -9.0873e-2 8.3804e+4 8.1649e+1 -5.4044e+5 # -Range: 0-300 UP2 - UP2 +3.2500 O2 +1.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4-- - log_k 360.5796 - -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 + UP2 + 3.25 O2 + 1.5 H2O = H+ + U+3 + 2 HPO4-2 + log_k 360.5796 + -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 # Enthalpy of formation: -304 kJ/mol - -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005 + -analytic -2.4721e+2 -1.5005e-1 1.2243e+5 9.9521e+1 -3.9706e+5 # -Range: 0-300 UP2O7 - UP2O7 +1.0000 H2O = + 1.0000 U++++ + 2.0000 HPO4-- - log_k -32.9922 - -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 + UP2O7 + H2O = U+4 + 2 HPO4-2 + log_k -32.9922 + -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 # Enthalpy of formation: -2852 kJ/mol - -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002 + -analytic -3.591e+2 -1.3819e-1 7.6509e+3 1.3804e+2 1.1949e+2 # -Range: 0-300 UP2O7:20H2O - UP2O7:20H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O - log_k -28.6300 - -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O + UP2O7:20H2O = U+4 + 2 HPO4-2 + 19 H2O + log_k -28.63 + -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O # Enthalpy of formation: 0 kcal/mol UPO5 - UPO5 +1.0000 H2O = + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+ - log_k -19.5754 - -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 + UPO5 + H2O = H+ + HPO4-2 + UO2+ + log_k -19.5754 + -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 # Enthalpy of formation: -2064 kJ/mol - -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001 + -analytic -1.5316e+2 -6.0911e-2 7.3255e+2 6.0317e+1 1.1476e+1 # -Range: 0-300 US - US +2.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++ - log_k 46.6547 - -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US + US + 2 H+ + 0.25 O2 = 0.5 H2O + HS- + U+3 + log_k 46.6547 + -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US # Enthalpy of formation: -322.2 kJ/mol - -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002 + -analytic -1.0845e+2 -4.0538e-2 1.8749e+4 4.2147e+1 2.9259e+2 # -Range: 0-300 US1.9 - US1.9 +1.9000 H+ = + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS- - log_k -2.2816 - -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 + US1.9 + 1.9 H+ = 0.2 U+3 + 0.8 U+4 + 1.9 HS- + log_k -2.2816 + -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 # Enthalpy of formation: -509.9 kJ/mol - -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002 + -analytic -2.0534e+2 -6.839e-2 8.8888e+3 7.8243e+1 1.3876e+2 # -Range: 0-300 US2 - US2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HS- - log_k -2.3324 - -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 + US2 + 2 H+ = U+4 + 2 HS- + log_k -2.3324 + -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 # Enthalpy of formation: -520.4 kJ/mol - -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002 + -analytic -2.1819e+2 -7.1522e-2 9.7782e+3 8.2586e+1 1.5264e+2 # -Range: 0-300 US3 - US3 +2.0000 H2O = + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS- - log_k -16.6370 - -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 + US3 + 2 H2O = H+ + UO2+2 + 3 HS- + log_k -16.637 + -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 # Enthalpy of formation: -539.6 kJ/mol - -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001 + -analytic -2.3635e+2 -9.5877e-2 1.917e+3 9.7726e+1 2.9982e+1 # -Range: 0-300 USb - USb +3.0000 H+ +1.5000 O2 = + 1.0000 Sb(OH)3 + 1.0000 U+++ - log_k 176.0723 - -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb + USb + 3 H+ + 1.5 O2 = Sb(OH)3 + U+3 + log_k 176.0723 + -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb # Enthalpy of formation: -138.5 kJ/mol USb2 - USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O = + 1.0000 U+++ + 2.0000 Sb(OH)3 - log_k 223.1358 - -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 + USb2 + 3 H+ + 2.25 O2 + 1.5 H2O = U+3 + 2 Sb(OH)3 + log_k 223.1358 + -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 # Enthalpy of formation: -173.6 kJ/mol Uranium-selenide - 1.0USe +1.7500 O2 +1.0000 H+ = + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++ - log_k 125.6086 - -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide + 1 USe + 1.75 O2 + H+ = 0.5 H2O + SeO3-2 + U+3 + log_k 125.6086 + -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide # Enthalpy of formation: -275.7 kJ/mol - -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002 + -analytic -1.0853e+2 -7.6251e-2 4.323e+4 4.5189e+1 6.746e+2 # -Range: 0-300 USe2(alpha) - USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- - log_k 125.4445 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) + USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 + log_k 125.4445 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) # Enthalpy of formation: -427 kJ/mol - -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002 + -analytic -2.0454e+2 -1.4191e-1 4.6114e+4 8.7906e+1 7.1963e+2 # -Range: 0-300 USe2(beta) - USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- - log_k 125.2868 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) + USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 + log_k 125.2868 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) # Enthalpy of formation: -427 kJ/mol - -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002 + -analytic -2.0334e+2 -1.4147e-1 4.6082e+4 8.7349e+1 7.1913e+2 # -Range: 0-300 USe3 - USe3 +3.7500 O2 +1.5000 H2O = + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3-- - log_k 147.2214 - -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 + USe3 + 3.75 O2 + 1.5 H2O = U+3 + 3 H+ + 3 SeO3-2 + log_k 147.2214 + -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 # Enthalpy of formation: -452 kJ/mol - -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002 + -analytic 4.9201e+2 -1.372e-2 3.2168e+4 -1.8131e+2 5.4609e+2 # -Range: 0-200 Umangite - Cu3Se2 = + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se-- - log_k -93.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite + Cu3Se2 = Cu+2 + 2 Cu+ + 2 Se-2 + log_k -93.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite # Enthalpy of formation: -25 kcal/mol - -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002 + -analytic -7.2308e+1 -2.2566e-3 -2.0738e+4 1.9677e+1 -3.5214e+2 # -Range: 0-200 Uraninite - UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O - log_k -4.8372 - -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite # Enthalpy of formation: -1085 kJ/mol - -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001 + -analytic -7.5776e+1 -1.0558e-2 5.9677e+3 2.1853e+1 9.3142e+1 # -Range: 0-300 Uranocircite - Ba(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -19.8057 - -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite + Ba(UO2)2(PO4)2 + 2 H+ = Ba+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.8057 + -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite # Enthalpy of formation: -1215.94 kcal/mol - -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001 + -analytic -3.6843e+1 -4.3076e-2 1.2427e+3 1.0384e+1 2.1115e+1 # -Range: 0-200 Uranophane - Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O - log_k 17.2850 - -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane + Ca(UO2)2(SiO3)2(OH)2 + 6 H+ = Ca+2 + 2 SiO2 + 2 UO2+2 + 4 H2O + log_k 17.285 + -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane # Enthalpy of formation: 0 kcal/mol V - V +3.0000 H+ +0.7500 O2 = + 1.0000 V+++ + 1.5000 H2O - log_k 106.9435 - -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V + V + 3 H+ + 0.75 O2 = V+3 + 1.5 H2O + log_k 106.9435 + -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V # Enthalpy of formation: 0 kJ/mol - -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005 + -analytic -1.0508e+2 -2.1334e-2 4.0364e+4 3.5012e+1 -3.229e+5 # -Range: 0-300 V2O4 - V2O4 +4.0000 H+ = + 2.0000 H2O + 2.0000 VO++ - log_k 8.5719 - -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 + V2O4 + 4 H+ = 2 H2O + 2 VO+2 + log_k 8.5719 + -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 # Enthalpy of formation: -1427.31 kJ/mol - -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002 + -analytic -1.4429e+2 -3.7423e-2 9.7046e+3 5.3125e+1 1.5147e+2 # -Range: 0-300 V3O5 - V3O5 +8.0000 H+ = + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O - log_k 13.4312 - -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 + V3O5 + 8 H+ = VO+2 + 2 V+3 + 4 H2O + log_k 13.4312 + -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 # Enthalpy of formation: -1933.17 kJ/mol - -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002 + -analytic -1.7652e+2 -2.1959e-2 1.6814e+4 5.6618e+1 2.8559e+2 # -Range: 0-200 V4O7 - V4O7 +10.0000 H+ = + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O - log_k 18.7946 - -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 + V4O7 + 10 H+ = 2 V+3 + 2 VO+2 + 5 H2O + log_k 18.7946 + -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 # Enthalpy of formation: -2639.56 kJ/mol - -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002 + -analytic -2.2602e+2 -3.0261e-2 2.1667e+4 7.3214e+1 3.68e+2 # -Range: 0-200 Vaesite - NiS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS- - log_k -26.7622 - -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite # Enthalpy of formation: -32.067 kcal/mol - -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002 + -analytic 1.6172e+1 -2.2673e-2 -8.2514e+3 -3.4392e+0 -1.4013e+2 # -Range: 0-200 Vivianite - Fe3(PO4)2:8H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O - log_k -4.7237 - -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite + Fe3(PO4)2:8H2O + 2 H+ = 2 HPO4-2 + 3 Fe+2 + 8 H2O + log_k -4.7237 + -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite # Enthalpy of formation: 0 kcal/mol W - W +1.5000 O2 +1.0000 H2O = + 1.0000 WO4-- + 2.0000 H+ - log_k 123.4334 - -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W + W + 1.5 O2 + H2O = WO4-2 + 2 H+ + log_k 123.4334 + -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W # Enthalpy of formation: 0 kJ/mol - -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002 + -analytic -1.0433e+2 -6.947e-2 4.0134e+4 4.5993e+1 6.2629e+2 # -Range: 0-300 Wairakite - CaAl2Si4O10(OH)4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O - log_k 18.0762 - -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite + CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O + log_k 18.0762 + -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite # Enthalpy of formation: -1579.33 kcal/mol - -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006 + -analytic -1.7914e+1 3.2944e-3 2.2782e+4 -9.0981e+0 -1.6934e+6 # -Range: 0-300 Weeksite - K2(UO2)2(Si2O5)3:4H2O +6.0000 H+ = + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O - log_k 15.3750 - -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite + K2(UO2)2(Si2O5)3:4H2O + 6 H+ = 2 K+ + 2 UO2+2 + 6 SiO2 + 7 H2O + log_k 15.375 + -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite # Enthalpy of formation: 0 kcal/mol Whitlockite - Ca3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ca++ - log_k -4.2249 - -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite + Ca3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ca+2 + log_k -4.2249 + -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite # Enthalpy of formation: -4096.77 kJ/mol - -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002 + -analytic -5.3543e+2 -1.8842e-1 1.7176e+4 2.1406e+2 2.6817e+2 # -Range: 0-300 Wilkmanite - Ni3Se4 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se-- - log_k -152.8793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite + Ni3Se4 + H2O = 0.5 O2 + 2 H+ + 3 Ni+2 + 4 Se-2 + log_k -152.8793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite # Enthalpy of formation: -60.285 kcal/mol - -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005 + -analytic -1.9769e+2 -4.9968e-2 -2.8208e+4 6.2863e+1 -1.1322e+5 # -Range: 0-300 Witherite - BaCO3 +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HCO3- - log_k -2.9965 - -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite + BaCO3 + H+ = Ba+2 + HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite # Enthalpy of formation: -297.5 kcal/mol - -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 + -analytic -1.2585e+2 -4.4315e-2 2.0227e+3 5.2239e+1 3.16e+1 # -Range: 0-300 Wollastonite - CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 - log_k 13.7605 - -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite # Enthalpy of formation: -389.59 kcal/mol - -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005 + -analytic 3.0931e+1 6.7466e-3 5.1749e+3 -1.3209e+1 -3.4579e+5 # -Range: 0-300 Wurtzite - ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ - log_k -9.1406 - -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite # Enthalpy of formation: -45.85 kcal/mol - -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001 + -analytic -1.5446e+2 -4.8874e-2 2.4551e+3 6.1278e+1 3.8355e+1 # -Range: 0-300 Wustite - Fe.947O +2.0000 H+ = + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O - log_k 12.4113 - -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite # Enthalpy of formation: -266.265 kJ/mol - -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002 + -analytic -7.6919e+1 -1.8433e-2 7.3823e+3 2.8312e+1 1.1522e+2 # -Range: 0-300 Xonotlite - Ca6Si6O17(OH)2 +12.0000 H+ = + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O - log_k 91.8267 - -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite # Enthalpy of formation: -2397.25 kcal/mol - -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002 + -analytic 1.608e+3 3.7309e-1 -2.2548e+4 -6.2716e+2 -3.8346e+2 # -Range: 0-200 Y - Y +3.0000 H+ +0.7500 O2 = + 1.0000 Y+++ + 1.5000 H2O - log_k 184.5689 - -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y + Y + 3 H+ + 0.75 O2 = Y+3 + 1.5 H2O + log_k 184.5689 + -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y # Enthalpy of formation: 0 kJ/mol - -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002 + -analytic -6.2641e+1 -2.8062e-2 5.9667e+4 2.2394e+1 9.3107e+2 # -Range: 0-300 Yb - Yb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Yb++ - log_k 137.1930 - -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb + Yb + 2 H+ + 0.5 O2 = H2O + Yb+2 + log_k 137.193 + -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb # Enthalpy of formation: 0 kJ/mol - -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002 + -analytic -7.4712e+1 -2.0993e-2 4.4129e+4 2.8341e+1 6.8862e+2 # -Range: 0-300 Yb(OH)3 - Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O - log_k 14.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 + Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O + log_k 14.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 # Enthalpy of formation: 0 kcal/mol Yb(OH)3(am) - Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) + Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) # Enthalpy of formation: 0 kcal/mol Yb2(CO3)3 - Yb2(CO3)3 +3.0000 H+ = + 2.0000 Yb+++ + 3.0000 HCO3- - log_k -2.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 + Yb2(CO3)3 + 3 H+ = 2 Yb+3 + 3 HCO3- + log_k -2.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 # Enthalpy of formation: 0 kcal/mol Yb2O3 - Yb2O3 +6.0000 H+ = + 2.0000 Yb+++ + 3.0000 H2O - log_k 47.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 + Yb2O3 + 6 H+ = 2 Yb+3 + 3 H2O + log_k 47.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 # Enthalpy of formation: 0 kcal/mol YbF3:.5H2O - YbF3:.5H2O = + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F- - log_k -16.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O + YbF3:.5H2O = 0.5 H2O + Yb+3 + 3 F- + log_k -16 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O # Enthalpy of formation: 0 kcal/mol YbPO4:10H2O - YbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O - log_k -11.7782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O + YbPO4:10H2O + H+ = HPO4-2 + Yb+3 + 10 H2O + log_k -11.7782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O # Enthalpy of formation: 0 kcal/mol Zincite - ZnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Zn++ - log_k 11.2087 - -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite # Enthalpy of formation: -350.46 kJ/mol - -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002 + -analytic -8.6681e+1 -1.9324e-2 7.1034e+3 3.2256e+1 1.1087e+2 # -Range: 0-300 Zircon - ZrSiO4 +2.0000 H+ = + 1.0000 SiO2 + 1.0000 Zr(OH)2++ - log_k -15.4193 - -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon + ZrSiO4 + 2 H+ = SiO2 + Zr(OH)2+2 + log_k -15.4193 + -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon # Enthalpy of formation: -2033.4 kJ/mol - -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005 + -analytic 9.2639e+0 6.5416e-3 5.0759e+2 -8.4547e+0 -6.6155e+5 # -Range: 0-300 Zn - Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ - log_k 68.8035 - -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn # Enthalpy of formation: 0 kJ/mol - -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002 + -analytic -6.4131e+1 -2.0009e-2 2.3921e+4 2.3702e+1 3.7329e+2 # -Range: 0-300 Zn(BO2)2 - Zn(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Zn++ + 2.0000 B(OH)3 - log_k 8.3130 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 + Zn(BO2)2 + 2 H+ + 2 H2O = Zn+2 + 2 B(OH)3 + log_k 8.313 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 # Enthalpy of formation: 0 kcal/mol Zn(ClO4)2:6H2O - Zn(ClO4)2:6H2O = + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O - log_k 5.6474 - -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O + Zn(ClO4)2:6H2O = Zn+2 + 2 ClO4- + 6 H2O + log_k 5.6474 + -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O # Enthalpy of formation: -2133.39 kJ/mol - -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002 + -analytic -1.8191e+2 -9.1383e-3 7.4822e+3 6.6751e+1 1.2712e+2 # -Range: 0-200 Zn(IO3)2 - Zn(IO3)2 = + 1.0000 Zn++ + 2.0000 IO3- - log_k -5.3193 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 + Zn(IO3)2 = Zn+2 + 2 IO3- + log_k -5.3193 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 # Enthalpy of formation: 0 kcal/mol Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O - log_k 3.4102 - -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O # Enthalpy of formation: -2306.8 kJ/mol - -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001 + -analytic -1.7152e+2 -1.6875e-2 5.6291e+3 6.5094e+1 9.5649e+1 # -Range: 0-200 Zn(OH)2(beta) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.9341 - -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) # Enthalpy of formation: -641.851 kJ/mol - -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002 + -analytic -7.781e+1 -7.8548e-3 7.1994e+3 2.7455e+1 1.2228e+2 # -Range: 0-200 Zn(OH)2(epsilon) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.6625 - -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) # Enthalpy of formation: -643.281 kJ/mol - -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002 + -analytic -7.7938e+1 -7.8767e-3 7.1282e+3 2.7496e+1 1.2107e+2 # -Range: 0-200 Zn(OH)2(gamma) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.8832 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.8832 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) # Enthalpy of formation: 0 kcal/mol Zn2(OH)3Cl - Zn2(OH)3Cl +3.0000 H+ = + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O - log_k 15.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl + Zn2(OH)3Cl + 3 H+ = Cl- + 2 Zn+2 + 3 H2O + log_k 15.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl # Enthalpy of formation: 0 kcal/mol Zn2SO4(OH)2 - Zn2SO4(OH)2 +2.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++ - log_k 7.5816 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 + Zn2SO4(OH)2 + 2 H+ = SO4-2 + 2 H2O + 2 Zn+2 + log_k 7.5816 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 # Enthalpy of formation: 0 kcal/mol Zn2SiO4 - Zn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++ - log_k 13.8695 - -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 # Enthalpy of formation: -1636.75 kJ/mol - -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000 + -analytic 2.097e+2 5.3663e-2 -1.2724e+2 -8.5445e+1 -2.2336e+0 # -Range: 0-200 Zn2TiO4 - Zn2TiO4 +4.0000 H+ = + 1.0000 Ti(OH)4 + 2.0000 Zn++ - log_k 12.3273 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 + Zn2TiO4 + 4 H+ = Ti(OH)4 + 2 Zn+2 + log_k 12.3273 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 # Enthalpy of formation: -1647.85 kJ/mol Zn3(AsO4)2 - Zn3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Zn++ - log_k 9.3122 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 + Zn3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Zn+2 + log_k 9.3122 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 # Enthalpy of formation: 0 kcal/mol Zn3O(SO4)2 - Zn3O(SO4)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++ - log_k 19.1188 - -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 + Zn3O(SO4)2 + 2 H+ = H2O + 2 SO4-2 + 3 Zn+2 + log_k 19.1188 + -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 # Enthalpy of formation: -2306.95 kJ/mol - -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002 + -analytic -3.9661e+1 -4.386e-2 1.1301e+4 1.3709e+1 1.9193e+2 # -Range: 0-200 Zn5(NO3)2(OH)8 - Zn5(NO3)2(OH)8 +8.0000 H+ = + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O - log_k 42.6674 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 + Zn5(NO3)2(OH)8 + 8 H+ = 2 NO3- + 5 Zn+2 + 8 H2O + log_k 42.6674 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 # Enthalpy of formation: 0 kcal/mol ZnBr2 - ZnBr2 = + 1.0000 Zn++ + 2.0000 Br- - log_k 7.5787 - -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 + ZnBr2 = Zn+2 + 2 Br- + log_k 7.5787 + -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 # Enthalpy of formation: -328.63 kJ/mol - -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001 + -analytic 6.5789e-2 -2.1477e-2 1.984e+3 2.9302e+0 3.3691e+1 # -Range: 0-200 ZnBr2:2H2O - ZnBr2:2H2O = + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O - log_k 5.2999 - -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.2999 + -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O # Enthalpy of formation: -937.142 kJ/mol - -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001 + -analytic -4.926e+1 -2.1682e-2 2.4325e+3 2.136e+1 4.1324e+1 # -Range: 0-200 ZnCO3:H2O - ZnCO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++ - log_k 0.1398 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O + ZnCO3:H2O + H+ = H2O + HCO3- + Zn+2 + log_k 0.1398 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O # Enthalpy of formation: 0 kcal/mol ZnCl2 - ZnCl2 = + 1.0000 Zn++ + 2.0000 Cl- - log_k 7.0880 - -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.088 + -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 # Enthalpy of formation: -415.09 kJ/mol - -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001 + -analytic -1.6157e+1 -2.5405e-2 2.6505e+3 8.8584e+0 4.5015e+1 # -Range: 0-200 ZnCl2(NH3)2 - ZnCl2(NH3)2 = + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3 - log_k -6.9956 - -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 + ZnCl2(NH3)2 = Zn+2 + 2 Cl- + 2 NH3 + log_k -6.9956 + -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 # Enthalpy of formation: -677.427 kJ/mol - -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000 + -analytic -5.9409e+1 -2.2698e-2 -2.9178e+2 2.4308e+1 -4.9341e+0 # -Range: 0-200 ZnCl2(NH3)4 - ZnCl2(NH3)4 = + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3 - log_k -6.6955 - -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 + ZnCl2(NH3)4 = Zn+2 + 2 Cl- + 4 NH3 + log_k -6.6955 + -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 # Enthalpy of formation: -869.093 kJ/mol - -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000 + -analytic -9.9769e+1 -1.9793e-2 4.2916e+2 3.9412e+1 7.3223e+0 # -Range: 0-200 ZnCl2(NH3)6 - ZnCl2(NH3)6 = + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3 - log_k -4.7311 - -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 + ZnCl2(NH3)6 = Zn+2 + 2 Cl- + 6 NH3 + log_k -4.7311 + -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 # Enthalpy of formation: -1052.99 kJ/mol - -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001 + -analytic -1.3984e+2 -1.6896e-2 1.5559e+3 5.4524e+1 2.647e+1 # -Range: 0-200 ZnCr2O4 - ZnCr2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 7.9161 - -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 # Enthalpy of formation: -370.88 kcal/mol - -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002 + -analytic -1.7603e+2 -1.0217e-2 1.7414e+4 5.1966e+1 2.9577e+2 # -Range: 0-200 ZnF2 - ZnF2 = + 1.0000 Zn++ + 2.0000 F- - log_k -0.4418 - -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 + ZnF2 = Zn+2 + 2 F- + log_k -0.4418 + -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 # Enthalpy of formation: -764.206 kJ/mol - -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002 + -analytic -2.6085e+2 -8.4594e-2 9.024e+3 1.0318e+2 1.4089e+2 # -Range: 0-300 ZnI2 - ZnI2 = + 1.0000 Zn++ + 2.0000 I- - log_k 7.3885 - -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 + ZnI2 = Zn+2 + 2 I- + log_k 7.3885 + -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 # Enthalpy of formation: -207.957 kJ/mol - -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001 + -analytic -1.6472e+1 -2.5573e-2 2.0796e+3 9.9013e+0 3.532e+1 # -Range: 0-200 ZnSO4 - ZnSO4 = + 1.0000 SO4-- + 1.0000 Zn++ - log_k 3.5452 - -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 # Enthalpy of formation: -982.855 kJ/mol - -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001 + -analytic 6.9905e+0 -1.8046e-2 2.2566e+3 -2.2819e+0 3.8318e+1 # -Range: 0-200 ZnSO4:6H2O - ZnSO4:6H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O - log_k -1.6846 - -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O # Enthalpy of formation: -2777.61 kJ/mol - -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001 + -analytic -1.4506e+2 -1.8736e-2 5.2179e+3 5.3121e+1 8.8657e+1 # -Range: 0-200 ZnSO4:7H2O - ZnSO4:7H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O - log_k -1.8683 - -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O + ZnSO4:7H2O = SO4-2 + Zn+2 + 7 H2O + log_k -1.8683 + -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O # Enthalpy of formation: -3077.9 kJ/mol - -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001 + -analytic -1.6943e+2 -1.8833e-2 5.6484e+3 6.2326e+1 9.5975e+1 # -Range: 0-200 ZnSO4:H2O - ZnSO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++ - log_k -0.5383 - -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O + ZnSO4:H2O = H2O + SO4-2 + Zn+2 + log_k -0.5383 + -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O # Enthalpy of formation: -1304.54 kJ/mol - -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001 + -analytic -1.7908e+1 -1.8228e-2 1.5811e+3 7.0677e+0 2.6856e+1 # -Range: 0-200 ZnSeO3:H2O - ZnSeO3:H2O = + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++ - log_k -6.7408 - -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O + ZnSeO3:H2O = H2O + SeO3-2 + Zn+2 + log_k -6.7408 + -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O # Enthalpy of formation: -930.511 kJ/mol - -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000 + -analytic -1.8569e+1 -1.9929e-2 6.4377e+1 7.0892e+0 1.0996e+0 # -Range: 0-200 Zoisite - Ca2Al3(SiO4)3OH +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 43.3017 - -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite # Enthalpy of formation: -1643.69 kcal/mol - -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002 + -analytic 2.5321e+0 -3.5886e-2 1.9902e+4 -6.2443e+0 3.1055e+2 # -Range: 0-300 Zr - Zr +2.0000 H+ +1.0000 O2 = + 1.0000 Zr(OH)2++ - log_k 177.6471 - -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr + Zr + 2 H+ + O2 = Zr(OH)2+2 + log_k 177.6471 + -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr # Enthalpy of formation: 0 kJ/mol - -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005 + -analytic -2.836e+1 -1.5214e-2 5.8045e+4 7.8012e+0 -3.0657e+5 # -Range: 0-300 ZrB2 - ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2 = + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++ - log_k 103.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 + ZrB2 + 3 H+ + 2 H2O + 0.5 O2 = B(OH)3 + BH4- + Zr+4 + log_k 103.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 # Enthalpy of formation: -326.628 kJ/mol ZrC - ZrC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++ - log_k 207.0906 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC + ZrC + 3 H+ + 2 O2 = H2O + HCO3- + Zr+4 + log_k 207.0906 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC # Enthalpy of formation: -203.008 kJ/mol ZrCl - ZrCl +3.0000 H+ +0.7500 O2 = + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O - log_k 130.9450 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl + ZrCl + 3 H+ + 0.75 O2 = Cl- + Zr+4 + 1.5 H2O + log_k 130.945 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl # Enthalpy of formation: -303.211 kJ/mol ZrCl2 - ZrCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl- - log_k 96.3205 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 + ZrCl2 + 2 H+ + 0.5 O2 = H2O + Zr+4 + 2 Cl- + log_k 96.3205 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 # Enthalpy of formation: -531.021 kJ/mol ZrCl3 - ZrCl3 +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl- - log_k 62.4492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 + ZrCl3 + H+ + 0.25 O2 = 0.5 H2O + Zr+4 + 3 Cl- + log_k 62.4492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 # Enthalpy of formation: -754.997 kJ/mol ZrCl4 - ZrCl4 = + 1.0000 Zr++++ + 4.0000 Cl- - log_k 27.9824 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 + ZrCl4 = Zr+4 + 4 Cl- + log_k 27.9824 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 # Enthalpy of formation: -980.762 kJ/mol ZrF4(beta) - ZrF4 = + 1.0000 Zr++++ + 4.0000 F- - log_k -27.7564 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) + ZrF4 = Zr+4 + 4 F- + log_k -27.7564 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) # Enthalpy of formation: -1911.26 kJ/mol ZrH2 - ZrH2 +4.0000 H+ +1.5000 O2 = + 1.0000 Zr++++ + 3.0000 H2O - log_k 198.3224 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 + ZrH2 + 4 H+ + 1.5 O2 = Zr+4 + 3 H2O + log_k 198.3224 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 # Enthalpy of formation: -168.946 kJ/mol ZrN - ZrN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++ - log_k 59.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN + ZrN + 4 H+ + 0.25 O2 = 0.5 H2O + NH3 + Zr+4 + log_k 59.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN # Enthalpy of formation: -365 kJ/mol O-phthalic_acid - H2O_phthalate = + 1.0000 O_phthalate-2 + 2.0000 H+ - log_k -9.7755 - -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid + H2O_phthalate = O_phthalate-2 + 2 H+ + log_k -9.7755 + -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid # Enthalpy of formation: -186.88 kJ/mol - -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001 + -analytic 7.345e+1 1.9477e-2 -3.6511e+3 -3.1035e+1 -6.2027e+1 # -Range: 0-200 Br2(l) - Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ - log_k -6.5419 - -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) + Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+ + log_k -6.5419 + -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) # Enthalpy of formation: 0 kJ/mol - -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001 + -analytic -1.5875e+2 -5.8039e-2 1.5583e+3 6.6381e+1 2.4362e+1 # -Range: 0-300 Hg(l) - Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ - log_k 14.1505 - -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) + Hg + 2 H+ + 0.5 O2 = H2O + Hg+2 + log_k 14.1505 + -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) # Enthalpy of formation: 0 kcal/mol - -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002 + -analytic -6.6462e+1 -1.8504e-2 7.3141e+3 2.4888e+1 1.1415e+2 # -Range: 0-300 Ag(g) - Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ - log_k 51.0924 - -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) + Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+ + log_k 51.0924 + -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) # Enthalpy of formation: 284.9 kJ/mol - -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000 + -analytic -5.8006e+0 1.7178e-3 1.6809e+4 0e+0 0e+0 # -Range: 0-200 Al(g) - Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O - log_k 200.6258 - -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 200.6258 + -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) # Enthalpy of formation: 330 kJ/mol - -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003 + -analytic 9.6402e+0 -6.9301e-3 6.527e+4 -1.0461e+1 1.1084e+3 # -Range: 0-200 Am(g) - Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O - log_k 211.7865 - -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) + Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O + log_k 211.7865 + -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) # Enthalpy of formation: 283.8 kJ/mol - -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000 + -analytic -1.4236e+1 -8.756e-3 6.8166e+4 0e+0 0e+0 # -Range: 0-300 AmF3(g) - AmF3 = + 1.0000 Am+++ + 3.0000 F- - log_k 49.8631 - -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) + AmF3 = Am+3 + 3 F- + log_k 49.8631 + -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) # Enthalpy of formation: -1166.9 kJ/mol - -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002 + -analytic -4.7209e+1 -3.644e-2 2.2278e+4 1.3418e+1 3.7833e+2 # -Range: 0-200 Ar(g) - Ar = + 1.0000 Ar - log_k -2.8587 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) + Ar = Ar + log_k -2.8587 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) # Enthalpy of formation: 0 kcal/mol - -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005 + -analytic -7.4387e+0 7.8991e-3 0e+0 0e+0 1.983e+5 # -Range: 0-300 B(g) - B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 - log_k 200.8430 - -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 200.843 + -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) # Enthalpy of formation: 565 kJ/mol - -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002 + -analytic 1.0834e+2 1.0606e-2 5.815e+4 -4.272e+1 9.8743e+2 # -Range: 0-200 BF3(g) - BF3 +3.0000 H2O = + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ - log_k -2.9664 - -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) + BF3 + 3 H2O = B(OH)3 + 3 F- + 3 H+ + log_k -2.9664 + -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) # Enthalpy of formation: -1136 kJ/mol - -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000 + -analytic 5.2848e+1 -2.4617e-2 -1.8159e+2 -1.935e+1 -3.1018e+0 # -Range: 0-200 Be(g) - Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O - log_k 361.9343 - -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) + Be + 2 H+ + 0.5 O2 = Be+2 + H2O + log_k 361.9343 + -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) # Enthalpy of formation: 0 kcal/mol Br2(g) - Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ - log_k -5.9979 - -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) + Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+ + log_k -5.9979 + -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) # Enthalpy of formation: 30.91 kJ/mol - -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001 + -analytic -3.2403e+0 -1.7609e-2 -1.4941e+3 3.03e+0 -2.537e+1 # -Range: 0-200 C(g) - C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- - log_k 181.7723 - -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) + C + H2O + O2 = H+ + HCO3- + log_k 181.7723 + -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) # Enthalpy of formation: 716.68 kJ/mol - -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002 + -analytic 1.0485e+2 1.7907e-3 5.2768e+4 -4.0661e+1 8.9605e+2 # -Range: 0-200 Ethylene(g) - Ethylene = + 1.0000 Ethylene - log_k -2.3236 - -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) + Ethylene = Ethylene + log_k -2.3236 + -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) # Enthalpy of formation: 12.5 kcal/mol - -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005 + -analytic -7.5368e+0 8.4676e-3 0e+0 0e+0 2.3971e+5 # -Range: 0-300 CH4(g) - CH4 = + 1.0000 CH4 - log_k -2.8502 - -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) # Enthalpy of formation: -17.88 kcal/mol - -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + -analytic -2.4027e+1 4.7146e-3 3.7227e+2 6.4264e+0 2.3362e+5 # -Range: 0-300 CO(g) -# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- +# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- # log_k 38.6934 # -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 # -Range: 0-300 CO = CO - log_k -3.0068 - -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) + log_k -3.0068 + -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) # Enthalpy of formation: -26.416 kcal/mol - -analytic -8.0849e+000 9.2114e-003 0.0000e+000 0.0000e+000 2.0813e+005 + -analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5 # -Range: 0-300 CO2(g) - CO2 +1.0000 H2O = + 1.0000 H+ + 1.0000 HCO3- - log_k -7.8136 - -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) # Enthalpy of formation: -94.051 kcal/mol - -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001 + -analytic -8.5938e+1 -3.0431e-2 2.0702e+3 3.2427e+1 3.2328e+1 # -Range: 0-300 Ca(g) - Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O - log_k 165.0778 - -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) + Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 165.0778 + -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) # Enthalpy of formation: 177.8 kJ/mol - -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000 + -analytic -7.3029e+0 -4.8208e-3 5.1822e+4 0e+0 0e+0 # -Range: 0-200 Cd(g) - Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O - log_k 70.1363 - -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) + Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O + log_k 70.1363 + -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) # Enthalpy of formation: 111.8 kJ/mol - -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000 + -analytic -9.8665e+0 -3.0921e-3 2.4126e+4 0e+0 0e+0 # -Range: 0-200 Cl2(g) - Cl2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ - log_k 3.0004 - -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) + Cl2 + H2O = 0.5 O2 + 2 Cl- + 2 H+ + log_k 3.0004 + -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) # Enthalpy of formation: 0 kJ/mol - -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001 + -analytic -1.9456e+1 -2.1491e-2 2.0652e+3 8.8629e+0 3.5076e+1 # -Range: 0-200 Cs(g) - Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ - log_k 81.2805 - -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) + Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+ + log_k 81.2805 + -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) # Enthalpy of formation: 76.5 kJ/mol - -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002 + -analytic 4.1676e+1 9.1952e-3 2.3401e+4 -1.6824e+1 3.9736e+2 # -Range: 0-200 Cu(g) - Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O - log_k 83.6618 - -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 83.6618 + -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) # Enthalpy of formation: 337.4 kJ/mol - -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000 + -analytic -1.1249e+1 -2.7585e-3 2.8541e+4 0e+0 0e+0 # -Range: 0-200 F2(g) - F2 +1.0000 H2O = + 0.5000 O2 + 2.0000 F- + 2.0000 H+ - log_k 55.7197 - -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) + F2 + H2O = 0.5 O2 + 2 F- + 2 H+ + log_k 55.7197 + -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) # Enthalpy of formation: 0 kJ/mol - -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002 + -analytic -3.2664e+1 -2.1035e-2 1.9974e+4 1.1174e+1 3.392e+2 # -Range: 0-200 H2(g) -# H2 +0.5000 O2 = + 1.0000 H2O +# H2 +0.5000 O2 = + 1.0000 H2O # log_k 43.0016 # -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 # -Range: 0-300 H2 = H2 - log_k -3.1050 - -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) + log_k -3.105 + -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) # Enthalpy of formation: 0 kcal/mol - -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5 # -Range: 0-300 H2O(g) - H2O = + 1.0000 H2O - log_k 1.5854 - -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) + H2O = H2O + log_k 1.5854 + -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) # Enthalpy of formation: -57.935 kcal/mol - -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001 + -analytic -1.4782e+1 1.0752e-3 2.7519e+3 2.7548e+0 4.2945e+1 # -Range: 0-300 H2S(g) - H2S = + 1.0000 H+ + 1.0000 HS- - log_k -7.9759 - -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) # Enthalpy of formation: -4.931 kcal/mol - -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + -analytic -9.7354e+1 -3.1576e-2 1.8285e+3 3.744e+1 2.856e+1 # -Range: 0-300 HBr(g) - HBr = + 1.0000 Br- + 1.0000 H+ - log_k 8.8815 - -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) + HBr = Br- + H+ + log_k 8.8815 + -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) # Enthalpy of formation: -36.29 kJ/mol - -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001 + -analytic 8.1303e+0 -6.6641e-3 3.3951e+3 -3.4973e+0 5.7651e+1 # -Range: 0-200 HCl(g) - HCl = + 1.0000 Cl- + 1.0000 H+ - log_k 6.3055 - -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) + HCl = Cl- + H+ + log_k 6.3055 + -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) # Enthalpy of formation: -92.31 kJ/mol - -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001 + -analytic -2.8144e-1 -8.6776e-3 3.0668e+3 -4.5105e-1 5.2078e+1 # -Range: 0-200 HF(g) - HF = + 1.0000 F- + 1.0000 H+ - log_k 1.1126 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) + HF = F- + H+ + log_k 1.1126 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) # Enthalpy of formation: 619.234 kJ/mol - -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001 + -analytic -8.5783e+0 -8.844e-3 2.6279e+3 1.418e+0 4.4628e+1 # -Range: 0-200 HI(g) - HI = + 1.0000 H+ + 1.0000 I- - log_k 9.3944 - -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) + HI = H+ + I- + log_k 9.3944 + -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) # Enthalpy of formation: 26.5 kJ/mol - -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000 + -analytic 5.825e-3 -8.7146e-3 3.5728e+3 0e+0 0e+0 # -Range: 0-200 He(g) - He = + 1.0000 He - log_k -3.4143 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) + He = He + log_k -3.4143 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) # Enthalpy of formation: 0 kcal/mol - -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004 + -analytic -1.3402e+1 4.6358e-3 1.8295e+2 2.807e+0 9.3373e+4 # -Range: 0-300 Hf(g) - Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O - log_k 290.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) + Hf + 4 H+ + O2 = Hf+4 + 2 H2O + log_k 290.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) # Enthalpy of formation: 0 kJ/mol Hg(g) - Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ - log_k 19.7290 - -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) + Hg + 2 H+ + 0.5 O2 = H2O + Hg+2 + log_k 19.729 + -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) # Enthalpy of formation: 61.38 kJ/mol - -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002 + -analytic -1.6232e+1 -3.2863e-3 8.9831e+3 2.7505e+0 1.5255e+2 # -Range: 0-200 I2(g) - I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- - log_k -21.4231 - -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) + I2 + H2O = 0.5 O2 + 2 H+ + 2 I- + log_k -21.4231 + -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) # Enthalpy of formation: 62.42 kJ/mol - -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002 + -analytic -2.0271e+1 -2.189e-2 -6.0267e+3 1.0339e+1 -1.0233e+2 # -Range: 0-200 K(g) - K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ - log_k 81.5815 - -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 81.5815 + -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) # Enthalpy of formation: 89 kJ/mol - -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002 + -analytic 1.0278e+1 3.07e-3 2.4729e+4 -5.0763e+0 4.1994e+2 # -Range: 0-200 Kr(g) - Kr = + 1.0000 Kr - log_k -2.6051 - -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) + Kr = Kr + log_k -2.6051 + -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) # Enthalpy of formation: 0 kcal/mol - -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005 + -analytic -2.1251e+1 4.8308e-3 4.2971e+2 5.3591e+0 2.2304e+5 # -Range: 0-300 Li(g) - Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ - log_k 94.9423 - -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) + Li + H+ + 0.25 O2 = 0.5 H2O + Li+ + log_k 94.9423 + -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) # Enthalpy of formation: 159.3 kJ/mol - -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002 + -analytic -2.5692e+1 -1.4385e-3 3.0936e+4 6.9899e+0 5.2535e+2 # -Range: 0-200 Mg(g) - Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ - log_k 142.2494 - -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 142.2494 + -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) # Enthalpy of formation: 147.1 kJ/mol - -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002 + -analytic -1.347e+0 -7.7402e-4 4.5992e+4 -4.2207e+0 7.8101e+2 # -Range: 0-200 N2(g) -# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 +# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 # log_k -119.6473 # -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 # -Range: 0-300 N2 = N2 - log_k -3.1864 - -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) + log_k -3.1864 + -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) # Enthalpy of formation: 0 kcal/mol - -analytic -7.6452e+000 7.9606e-003 0.0000e+000 0.0000e+000 1.8604e+005 + -analytic -7.6452e+0 7.9606e-3 0e+0 0e+0 1.8604e+5 # -Range: 0-300 NH3(g) - NH3 = + 1.0000 NH3 - log_k 1.7966 - -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) # Enthalpy of formation: -11.021 kcal/mol - -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 + -analytic -1.8758e+1 3.367e-4 2.5113e+3 4.8619e+0 3.9192e+1 # -Range: 0-300 NO(g) - NO +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO2- - log_k 0.7554 - -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) # Enthalpy of formation: 90.241 kJ/mol - -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001 + -analytic 8.2147e+0 -1.2708e-1 -6.0593e+3 2.0504e+1 -9.4551e+1 # -Range: 0-300 NO2(g) - NO2 +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO3- - log_k 8.3673 - -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) # Enthalpy of formation: 33.154 kJ/mol - -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002 + -analytic 9.4389e+1 -2.7511e-1 -1.6783e+4 2.1127e+1 -2.6191e+2 # -Range: 0-300 Na(g) - Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ - log_k 80.8640 - -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 80.864 + -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) # Enthalpy of formation: 107.5 kJ/mol - -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000 + -analytic -6.0156e+0 2.4712e-3 2.5682e+4 0e+0 0e+0 # -Range: 0-200 Ne(g) - Ne = + 1.0000 Ne - log_k -3.3462 - -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) + Ne = Ne + log_k -3.3462 + -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) # Enthalpy of formation: 0 kcal/mol - -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005 + -analytic -6.5169e+0 6.3991e-3 0e+0 0e+0 1.1271e+5 # -Range: 0-300 O2(g) - O2 = + 1.0000 O2 - log_k -2.8983 - -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) # Enthalpy of formation: 0 kcal/mol - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 # -Range: 0-300 Pb(g) - Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ - log_k 75.6090 - -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) + Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 + log_k 75.609 + -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) # Enthalpy of formation: 195.2 kJ/mol - -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002 + -analytic 2.5752e+1 2.1307e-3 2.3397e+4 -1.1825e+1 3.973e+2 # -Range: 0-200 Rb(g) - Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ - log_k 80.4976 - -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) + Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+ + log_k 80.4976 + -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) # Enthalpy of formation: 80.9 kJ/mol - -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002 + -analytic 2.6839e+1 5.9775e-3 2.372e+4 -1.1189e+1 4.0279e+2 # -Range: 0-200 Rn(g) - Rn = + 1.0000 Rn - log_k -2.0451 - -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) + Rn = Rn + log_k -2.0451 + -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) # Enthalpy of formation: 0 kcal/mol - -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005 + -analytic -3.0258e+1 4.9893e-3 1.4118e+2 8.8798e+0 3.8095e+5 # -Range: 0-300 RuCl3(g) - RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- - log_k 41.5503 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) + RuCl3 = Ru+3 + 3 Cl- + log_k 41.5503 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) # Enthalpy of formation: 16.84 kJ/mol RuO3(g) - RuO3 +1.0000 H2O = + 1.0000 RuO4-- + 2.0000 H+ - log_k 2.3859 - -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) + RuO3 + H2O = RuO4-2 + 2 H+ + log_k 2.3859 + -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) # Enthalpy of formation: -70.868 kJ/mol - -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001 + -analytic 1.1106e+2 1.7191e-2 6.8526e+2 -4.6922e+1 1.1598e+1 # -Range: 0-200 S2(g) - S2 +2.0000 H2O = + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ - log_k -7.1449 - -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) + S2 + 2 H2O = 0.5 SO4-2 + 1.5 HS- + 2.5 H+ + log_k -7.1449 + -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) # Enthalpy of formation: 30.681 kcal/mol - -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001 + -analytic -1.8815e+2 -7.7069e-2 4.8816e+3 7.5802e+1 7.6228e+1 # -Range: 0-300 SO2(g) SO2 = SO2 - log_k 0.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) + log_k 0.17 + -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) # Enthalpy of formation: 0 kcal/mol - -analytic -2.0205e+001 2.8861e-003 1.4862e+003 5.2958e+000 1.2721e+005 + -analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5 # -Range: 0-300 Si(g) - Si +1.0000 O2 = + 1.0000 SiO2 - log_k 219.9509 - -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) + Si + O2 = SiO2 + log_k 219.9509 + -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) # Enthalpy of formation: 450 kJ/mol - -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002 + -analytic 4.1998e+2 8.0113e-2 5.4468e+4 -1.6433e+2 9.248e+2 # -Range: 0-200 SiF4(g) - SiF4 +2.0000 H2O = + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ - log_k -15.1931 - -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) + SiF4 + 2 H2O = SiO2 + 4 F- + 4 H+ + log_k -15.1931 + -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) # Enthalpy of formation: -1615 kJ/mol - -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002 + -analytic 3.4941e+2 3.3668e-2 -1.278e+4 -1.341e+2 -2.1714e+2 # -Range: 0-200 Sn(g) - Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ - log_k 94.5019 - -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) + Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 + log_k 94.5019 + -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) # Enthalpy of formation: 301.2 kJ/mol - -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002 + -analytic 1.4875e+1 -5.6877e-5 2.9728e+4 -8.1131e+0 5.0482e+2 # -Range: 0-200 Tc2O7(g) - Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- - log_k 21.3593 - -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) + Tc2O7 + H2O = 2 H+ + 2 TcO4- + log_k 21.3593 + -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) # Enthalpy of formation: -988.569 kJ/mol - -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001 + -analytic 7.414e+1 1.5668e-2 5.636e+3 -3.086e+1 9.5682e+1 # -Range: 0-200 Th(g) - Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O - log_k 307.8413 - -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 307.8413 + -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) # Enthalpy of formation: 602 kJ/mol - -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003 + -analytic 1.8496e+1 2.7318e-3 9.8807e+4 -1.7332e+1 1.6779e+3 # -Range: 0-200 Ti(g) - Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 - log_k 224.3510 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 224.351 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) # Enthalpy of formation: 473 kJ/mol TiBr4(g) - TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ - log_k 36.6695 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) + TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+ + log_k 36.6695 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) # Enthalpy of formation: -549.339 kJ/mol TiCl4(g) - TiCl4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ - log_k 28.0518 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) + TiCl4 + 4 H2O = Ti(OH)4 + 4 Cl- + 4 H+ + log_k 28.0518 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) # Enthalpy of formation: -763.2 kJ/mol TiO(g) - TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 - log_k 145.5711 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) + TiO + 2 H2O + 0.5 O2 = Ti(OH)4 + log_k 145.5711 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) # Enthalpy of formation: 17.144 kJ/mol U(g) - U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 298.3441 - -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 298.3441 + -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) # Enthalpy of formation: 533 kJ/mol - -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003 + -analytic 3.7536e+1 -6.3804e-3 9.2048e+4 -1.8614e+1 1.4363e+3 # -Range: 0-300 U2Cl10(g) - U2Cl10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- - log_k 82.7621 - -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) + U2Cl10 + 4 H2O = 2 UO2+ + 8 H+ + 10 Cl- + log_k 82.7621 + -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) # Enthalpy of formation: -1967.9 kJ/mol - -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002 + -analytic -7.5513e+2 -3.007e-1 4.5824e+4 3.1267e+2 7.1526e+2 # -Range: 0-300 U2Cl8(g) - U2Cl8 = + 2.0000 U++++ + 8.0000 Cl- - log_k 82.4059 - -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) + U2Cl8 = 2 U+4 + 8 Cl- + log_k 82.4059 + -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) # Enthalpy of formation: -1749.6 kJ/mol - -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002 + -analytic -7.4441e+2 -2.6943e-1 5.4358e+4 2.9287e+2 8.4843e+2 # -Range: 0-300 U2F10(g) - U2F10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- - log_k -12.2888 - -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) + U2F10 + 4 H2O = 2 UO2+ + 8 H+ + 10 F- + log_k -12.2888 + -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) # Enthalpy of formation: -4021 kJ/mol - -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002 + -analytic -9.1542e+2 -3.204e-1 3.1047e+4 3.6143e+2 4.8473e+2 # -Range: 0-300 UBr(g) - UBr +1.0000 O2 = + 1.0000 Br- + 1.0000 UO2+ - log_k 224.8412 - -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) + UBr + O2 = Br- + UO2+ + log_k 224.8412 + -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) # Enthalpy of formation: 247 kJ/mol - -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006 + -analytic -3.1193e+2 -6.3059e-2 8.7633e+4 1.1032e+2 -1.0104e+6 # -Range: 0-300 UBr2(g) - UBr2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Br- - log_k 192.6278 - -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) + UBr2 + O2 = UO2+2 + 2 Br- + log_k 192.6278 + -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) # Enthalpy of formation: -31 kJ/mol - -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003 + -analytic -1.2277e+2 -6.4613e-2 6.4196e+4 4.8209e+1 1.0018e+3 # -Range: 0-300 UBr3(g) - UBr3 = + 1.0000 U+++ + 3.0000 Br- - log_k 67.8918 - -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) + UBr3 = U+3 + 3 Br- + log_k 67.8918 + -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) # Enthalpy of formation: -364 kJ/mol - -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002 + -analytic -2.5784e+2 -9.7583e-2 3.0225e+4 1.024e+2 4.7171e+2 # -Range: 0-300 UBr4(g) - UBr4 = + 1.0000 U++++ + 4.0000 Br- - log_k 54.2926 - -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) + UBr4 = U+4 + 4 Br- + log_k 54.2926 + -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) # Enthalpy of formation: -610.1 kJ/mol - -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002 + -analytic -3.5205e+2 -1.2867e-1 3.0898e+4 1.3781e+2 4.8223e+2 # -Range: 0-300 UBr5(g) - UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- - log_k 61.4272 - -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) + UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br- + log_k 61.4272 + -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) # Enthalpy of formation: -637.745 kJ/mol - -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002 + -analytic -3.4693e+2 -1.4298e-1 2.8151e+4 1.4406e+2 4.3938e+2 # -Range: 0-300 UCl(g) - UCl +1.0000 O2 = + 1.0000 Cl- + 1.0000 UO2+ - log_k 221.7887 - -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) + UCl + O2 = Cl- + UO2+ + log_k 221.7887 + -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) # Enthalpy of formation: 188.2 kJ/mol - -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003 + -analytic -4.1941e+1 -2.7879e-2 7.08e+4 1.3954e+1 1.1048e+3 # -Range: 0-300 UCl2(g) - UCl2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 183.7912 - -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) + UCl2 + O2 = UO2+2 + 2 Cl- + log_k 183.7912 + -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) # Enthalpy of formation: -163 kJ/mol - -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002 + -analytic -1.3677e+2 -6.7829e-2 6.2413e+4 5.31e+1 9.7394e+2 # -Range: 0-300 UCl3(g) - UCl3 = + 1.0000 U+++ + 3.0000 Cl- - log_k 58.6335 - -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) + UCl3 = U+3 + 3 Cl- + log_k 58.6335 + -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) # Enthalpy of formation: -537.1 kJ/mol - -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002 + -analytic -2.7942e+2 -1.0243e-1 2.8859e+4 1.0982e+2 4.504e+2 # -Range: 0-300 UCl4(g) - UCl4 = + 1.0000 U++++ + 4.0000 Cl- - log_k 46.3988 - -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) + UCl4 = U+4 + 4 Cl- + log_k 46.3988 + -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) # Enthalpy of formation: -818.1 kJ/mol - -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002 + -analytic -3.7971e+2 -1.3504e-1 3.0243e+4 1.4746e+2 4.7202e+2 # -Range: 0-300 UCl5(g) - UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- - log_k 54.5311 - -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) + UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl- + log_k 54.5311 + -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) # Enthalpy of formation: -882.5 kJ/mol - -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002 + -analytic -3.8234e+2 -1.5109e-1 2.817e+4 1.5654e+2 4.3968e+2 # -Range: 0-300 UCl6(g) - UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- - log_k 63.4791 - -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 63.4791 + -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) # Enthalpy of formation: -987.5 kJ/mol - -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002 + -analytic -4.7128e+2 -1.9133e-1 3.2528e+4 1.9503e+2 5.0771e+2 # -Range: 0-300 UF(g) - UF +1.0000 O2 = + 1.0000 F- + 1.0000 UO2+ - log_k 206.2684 - -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) + UF + O2 = F- + UO2+ + log_k 206.2684 + -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) # Enthalpy of formation: -52 kJ/mol - -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003 + -analytic -6.1248e+1 -3.036e-2 6.7619e+4 2.0095e+1 1.0551e+3 # -Range: 0-300 UF2(g) - UF2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 F- - log_k 172.3563 - -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) + UF2 + O2 = UO2+2 + 2 F- + log_k 172.3563 + -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) # Enthalpy of formation: -530 kJ/mol - -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005 + -analytic -4.3462e+2 -1.0881e-1 7.6778e+4 1.5835e+2 -8.8536e+5 # -Range: 0-300 UF3(g) - UF3 = + 1.0000 U+++ + 3.0000 F- - log_k 47.2334 - -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) + UF3 = U+3 + 3 F- + log_k 47.2334 + -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) # Enthalpy of formation: -1054.2 kJ/mol - -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002 + -analytic -3.3058e+2 -1.0866e-1 2.9694e+4 1.2551e+2 4.6344e+2 # -Range: 0-300 UF4(g) - UF4 = + 1.0000 U++++ + 4.0000 F- - log_k 14.5980 - -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) + UF4 = U+4 + 4 F- + log_k 14.598 + -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) # Enthalpy of formation: -1601.2 kJ/mol - -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002 + -analytic -4.4692e+2 -1.4314e-1 2.6427e+4 1.6791e+2 4.125e+2 # -Range: 0-300 UF5(g) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k 6.3801 - -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) + UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- + log_k 6.3801 + -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) # Enthalpy of formation: -1910 kJ/mol - -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002 + -analytic -4.6981e+2 -1.6177e-1 2.0986e+4 1.8345e+2 3.276e+2 # -Range: 0-300 UF6(g) - UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- - log_k 18.2536 - -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) + UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F- + log_k 18.2536 + -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) # Enthalpy of formation: -2148.6 kJ/mol - -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002 + -analytic -5.7661e+2 -2.0409e-1 2.768e+4 2.2743e+2 4.3209e+2 # -Range: 0-300 UI(g) - UI +1.0000 O2 = + 1.0000 I- + 1.0000 UO2+ - log_k 230.8161 - -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) + UI + O2 = I- + UO2+ + log_k 230.8161 + -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) # Enthalpy of formation: 341 kJ/mol - -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003 + -analytic -3.5819e+1 -2.6631e-2 7.2899e+4 1.2133e+1 1.1375e+3 # -Range: 0-300 UI2(g) - UI2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 I- - log_k 194.5395 - -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) + UI2 + O2 = UO2+2 + 2 I- + log_k 194.5395 + -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) # Enthalpy of formation: 100 kJ/mol - -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005 + -analytic -3.3543e+2 -9.5116e-2 7.6218e+4 1.2543e+2 -6.8683e+5 # -Range: 0-300 UI3(g) - UI3 = + 1.0000 U+++ + 3.0000 I- - log_k 75.6033 - -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) + UI3 = U+3 + 3 I- + log_k 75.6033 + -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) # Enthalpy of formation: -140 kJ/mol - -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002 + -analytic -2.6095e+2 -9.8782e-2 3.1972e+4 1.0456e+2 4.9897e+2 # -Range: 0-300 UI4(g) - UI4 = + 1.0000 U++++ + 4.0000 I- - log_k 64.3272 - -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) + UI4 = U+4 + 4 I- + log_k 64.3272 + -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) # Enthalpy of formation: -308.8 kJ/mol - -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002 + -analytic -3.5645e+2 -1.3022e-1 3.3347e+4 1.4051e+2 5.2046e+2 # -Range: 0-300 UO(g) - UO +2.0000 H+ +1.0000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 211.6585 - -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) + UO + 2 H+ + O2 = H2O + UO2+2 + log_k 211.6585 + -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) # Enthalpy of formation: 30.5 kJ/mol - -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005 + -analytic -1.8007e+2 -3.1985e-2 7.8469e+4 5.8892e+1 -6.8071e+5 # -Range: 0-300 UO2(g) - UO2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 125.6027 - -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) + UO2 + 2 H+ + 0.5 O2 = H2O + UO2+2 + log_k 125.6027 + -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) # Enthalpy of formation: -477.8 kJ/mol - -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002 + -analytic -5.2789e+0 -3.5754e-3 4.2074e+4 -3.7117e+0 6.5653e+2 # -Range: 0-300 UO2Cl2(g) - UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 47.9630 - -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) + UO2Cl2 = UO2+2 + 2 Cl- + log_k 47.963 + -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) # Enthalpy of formation: -971.6 kJ/mol - -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002 + -analytic -1.8035e+2 -6.5574e-2 2.3064e+4 6.8894e+1 3.5994e+2 # -Range: 0-300 UO2F2(g) - UO2F2 = + 1.0000 UO2++ + 2.0000 F- - log_k 34.6675 - -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) + UO2F2 = UO2+2 + 2 F- + log_k 34.6675 + -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) # Enthalpy of formation: -1352.5 kJ/mol - -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002 + -analytic -2.1498e+2 -6.9882e-2 2.1774e+4 7.978e+1 3.3983e+2 # -Range: 0-300 UO3(g) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 70.9480 - -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) + UO3 + 2 H+ = H2O + UO2+2 + log_k 70.948 + -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) # Enthalpy of formation: -799.2 kJ/mol - -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002 + -analytic -3.282e+1 -2.6807e-3 2.6914e+4 5.7767e+0 4.1997e+2 # -Range: 0-300 UOF4(g) - UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- - log_k 24.2848 - -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) + UOF4 + H2O = UO2+2 + 2 H+ + 4 F- + log_k 24.2848 + -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) # Enthalpy of formation: -1762 kJ/mol - -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002 + -analytic -3.9592e+2 -1.3699e-1 2.4127e+4 1.5359e+2 3.766e+2 # -Range: 0-300 Xe(g) - Xe = + 1.0000 Xe - log_k -2.3640 - -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) + Xe = Xe + log_k -2.364 + -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) # Enthalpy of formation: 0 kcal/mol - -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005 + -analytic -2.0636e+1 5.1389e-3 2.049e+2 5.1913e+0 2.8556e+5 # -Range: 0-300 Zn(g) - Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ - log_k 85.4140 - -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 85.414 + -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) # Enthalpy of formation: 130.4 kJ/mol - -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000 + -analytic -1.0898e+1 -3.9871e-3 2.9068e+4 0e+0 0e+0 # -Range: 0-200 Zr(g) - Zr +4.0000 H+ +1.0000 O2 = + 1.0000 Zr++++ + 2.0000 H2O - log_k 277.1324 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) + Zr + 4 H+ + O2 = Zr+4 + 2 H2O + log_k 277.1324 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) # Enthalpy of formation: 608.948 kJ/mol ZrF4(g) - ZrF4 = + 1.0000 Zr++++ + 4.0000 F- - log_k 142.9515 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) + ZrF4 = Zr+4 + 4 F- + log_k 142.9515 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) # Enthalpy of formation: -858.24 kJ/mol EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 - -llnl_gamma 4.0 + log_k 0 + -llnl_gamma 4 K+ + X- = KX - log_k 0.7 - -llnl_gamma 3.0 - delta_h -4.3 # Jardine & Sparks, 1984 + log_k 0.7 + -llnl_gamma 3 + delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - log_k -0.08 - -llnl_gamma 6.0 - delta_h 1.4 # Merriam & Thomas, 1956 + log_k -0.08 + -llnl_gamma 6 + delta_h 1.4 # Merriam & Thomas, 1956 NH4+ + X- = NH4X - log_k 0.6 - -llnl_gamma 2.5 - delta_h -2.4 # Laudelout et al., 1968 + log_k 0.6 + -llnl_gamma 2.5 + delta_h -2.4 # Laudelout et al., 1968 - Ca+2 + 2X- = CaX2 - log_k 0.8 - -llnl_gamma 6.0 - delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + log_k 0.8 + -llnl_gamma 6 + delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - log_k 0.6 - -llnl_gamma 8.0 - delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + log_k 0.6 + -llnl_gamma 8 + delta_h 7.4 # Laudelout et al., 1968 - Sr+2 + 2X- = SrX2 - log_k 0.91 - -llnl_gamma 5.0 - delta_h 5.5 # Laudelout et al., 1968 + Sr+2 + 2 X- = SrX2 + log_k 0.91 + -llnl_gamma 5 + delta_h 5.5 # Laudelout et al., 1968 - Ba+2 + 2X- = BaX2 - log_k 0.91 - -llnl_gamma 5.0 - delta_h 4.5 # Laudelout et al., 1968 + Ba+2 + 2 X- = BaX2 + log_k 0.91 + -llnl_gamma 5 + delta_h 4.5 # Laudelout et al., 1968 - Mn+2 + 2X- = MnX2 - log_k 0.52 - -llnl_gamma 6.0 + Mn+2 + 2 X- = MnX2 + log_k 0.52 + -llnl_gamma 6 - Fe+2 + 2X- = FeX2 - log_k 0.44 - -llnl_gamma 6.0 + Fe+2 + 2 X- = FeX2 + log_k 0.44 + -llnl_gamma 6 - Cu+2 + 2X- = CuX2 - log_k 0.6 - -llnl_gamma 6.0 + Cu+2 + 2 X- = CuX2 + log_k 0.6 + -llnl_gamma 6 - Zn+2 + 2X- = ZnX2 - log_k 0.8 - -llnl_gamma 6.0 + Zn+2 + 2 X- = ZnX2 + log_k 0.8 + -llnl_gamma 6 - Cd+2 + 2X- = CdX2 - log_k 0.8 - -llnl_gamma 5.0 + Cd+2 + 2 X- = CdX2 + log_k 0.8 + -llnl_gamma 5 - Pb+2 + 2X- = PbX2 - log_k 1.05 - -llnl_gamma 4.5 + Pb+2 + 2 X- = PbX2 + log_k 1.05 + -llnl_gamma 4.5 - Al+3 + 3X- = AlX3 - log_k 0.41 - -llnl_gamma 9.0 + Al+3 + 3 X- = AlX3 + log_k 0.41 + -llnl_gamma 9 - AlOH+2 + 2X- = AlOHX2 - log_k 0.89 - -llnl_gamma 4.5 + AlOH+2 + 2 X- = AlOHX2 + log_k 0.89 + -llnl_gamma 4.5 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -18884,24 +18888,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### # CATIONS # @@ -18911,52 +18915,52 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 + log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 + log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.91 + log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 + log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 + log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 + log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 # table 10.5 + log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 + log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 # table 10.5 + log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -18965,16 +18969,16 @@ SURFACE_SPECIES log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Iron Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k 0.7 # LFER using table 10.5 + log_k 0.7 # LFER using table 10.5 Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - log_k -2.5 # LFER using table 10.5 + log_k -2.5 # LFER using table 10.5 ############################################### # ANIONS # @@ -18983,44 +18987,44 @@ SURFACE_SPECIES # Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 + log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - log_k 8.7 + log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 + log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O # log_k 12.56 -# +# # Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O # log_k 20.62 @@ -19070,38 +19074,38 @@ RATES K-feldspar -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME 290 SAVE moles -end @@ -19145,38 +19149,38 @@ K-feldspar Albite -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME 290 SAVE moles -end @@ -19184,7 +19188,7 @@ Albite #Calcite ######## # Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 @@ -19195,16 +19199,16 @@ Albite Calcite -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol @@ -19229,18 +19233,18 @@ Calcite # -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end @@ -19257,19 +19261,19 @@ Pyrite # -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end @@ -19290,14 +19294,14 @@ Organic_C # -time 0.5 day in 10 Pyrolusite -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL diff --git a/database/minimum.dat b/database/minimum.dat index 9234591c..6f9d3b05 100644 --- a/database/minimum.dat +++ b/database/minimum.dat @@ -1,66 +1,70 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\minimum.dat, 19/11/2023 20:31, 66 lines, 2360 bytes, md5=7edb88ba80cce39d28c29b0da2e5527d +# Created 17 May 2024 14:30:40 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minimum.dat" + SOLUTION_MASTER_SPECIES -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 0 1 -E e- 0 0.0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -C CO3-2 2.0 HCO3 12.0111 60 12 -Ca Ca+2 0 40.08 40.08 -Al Al+3 0 27 27 -Si H4SiO4 0 SiO2 28.0843 +H H+ -1 H 1.008 +H(0) H2 0 H +H(1) H+ -1 0 1 +E e- 1 0 0 +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 0 +C CO3-2 2 HCO3 12.0111 +Ca Ca+2 0 40.08 40.08 +Al Al+3 0 27 27 +Si H4SiO4 0 SiO2 28.0843 SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. + -gamma 9 0 + -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3 # Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) e- = e- H2O = H2O # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -gamma 5 0.165 + -dw 0.793e-9 97 3.4 24.6 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 Al+3 = Al+3 - -gamma 9.0 0 - -dw 0.559e-9 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -gamma 9 0 + -dw 0.559e-9 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.1e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -dw 5.27e-9 548 0.52 1e-10 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt CO3-2 = CO3-2 - -gamma 5.4 0 - -dw 0.955e-9 28.9 14.3 98.1 - -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 + -gamma 5.4 0 + -dw 0.955e-9 28.9 14.3 98.1 + -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 CO3-2 + H+ = HCO3- - -log_k 10.329 - -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -dw 1.18e-9 -182 0.351 -4.94 - -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 + -log_k 10.329 + -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -dw 1.18e-9 -182 0.351 -4.94 + -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 END diff --git a/database/minteq.dat b/database/minteq.dat index d2c70653..2a356840 100644 --- a/database/minteq.dat +++ b/database/minteq.dat @@ -1,1834 +1,1838 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.dat, 15/03/2024 15:27, 5650 lines, 159592 bytes, md5=4c6f21f3073c15690f089901794039db +# Created 17 May 2024 14:30:40 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minteq.dat" + # $Id: minteq.dat 11091 2016-04-21 15:20:05Z dlpark $ SOLUTION_MASTER_SPECIES ####################################################### # essential definitions ####################################################### -Alkalinity CO3-2 2.0 61.0173 61.0173 -E e- 0 0 0 -H H+ -1. 1.008 1.008 -H(0) H2 0.0 1.008 -H(1) H+ -1. 1.008 -O H2O 0 16.00 16.00 -O(-2) H2O 0 16.00 16.00 -O(0) O2 0 16.00 16.00 +Alkalinity CO3-2 2 61.0173 61.0173 +E e- 1 0 0 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +O H2O 0 16 16 +O(-2) H2O 0 16 16 +O(0) O2 0 16 16 ####################################################### -Ag Ag+ 0 107.868 107.868 -Al Al+3 0 26.9815 26.9815 -As H3AsO4 -1.0 74.9216 74.9216 -As(+3) H3AsO3 0.0 74.9216 -As(+5) H3AsO4 -1.0 74.9216 -B H3BO3 0.0 10.81 10.81 -Ba Ba+2 0 137.34 137.34 -Be Be+2 0 9.0122 9.0122 -Br Br- 0 79.904 79.904 -C CO3-2 2.0 61.0173 12.0111 -C(+4) CO3-2 2.0 61.0173 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Be Be+2 0 9.0122 9.0122 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 #C(-4) CH4 0.0 16.042 -Cyanide Cyanide- 0 26.018 26.018 -Cyanate Cyanate- 0 42.017 42.017 +Cyanide Cyanide- 0 26.018 26.018 +Cyanate Cyanate- 0 42.017 42.017 #DOM DOM-2.8 0 0 0 #ClIG2 ClIG2 0 0 0 -Ca Ca+2 0 40.08 40.08 -Cd Cd+2 0 112.399 112.399 -Cl Cl- 0 35.453 35.453 -Cr CrO4-2 1 51.996 51.996 -Cr(2) Cr+2 0 51.996 -Cr(3) Cr(OH)2+ 1 51.996 -Cr(6) CrO4-2 1 51.996 -Cu Cu+2 0 63.546 63.546 -Cu(1) Cu+ 0 63.546 -Cu(2) Cu+2 0 63.546 -F F- 0 18.9984 18.9984 -Fe Fe+3 0.0 55.847 55.847 -Fe(+2) Fe+2 0.0 55.847 -Fe(+3) Fe+3 -2.0 55.847 -Hg Hg(OH)2 0 200.59 200.59 -Hg(2) Hg(OH)2 0 200.59 -Hg(1) Hg2+2 0 200.59 -Hg(0) Hg 0 200.59 -I I- 0 126.904 126.904 -K K+ 0 39.102 39.102 -Li Li+ 0 6.939 6.939 -Mg Mg+2 0 24.312 24.312 -Mn Mn+3 0.0 54.938 54.938 -Mn(2) Mn+2 0.0 54.938 -Mn(3) Mn+3 0.0 54.938 -Mn(6) MnO4-2 0.0 54.938 -Mn(7) MnO4- 0.0 54.938 -N NO3- 0.0 14.0067 14.0067 -N(-3) NH4+ 0.0 14.0067 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.399 112.399 +Cl Cl- 0 35.453 35.453 +Cr CrO4-2 1 51.996 51.996 +Cr(2) Cr+2 0 51.996 +Cr(3) Cr(OH)2+ 1 51.996 +Cr(6) CrO4-2 1 51.996 +Cu Cu+2 0 63.546 63.546 +Cu(1) Cu+ 0 63.546 +Cu(2) Cu+2 0 63.546 +F F- 0 18.9984 18.9984 +Fe Fe+3 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Hg Hg(OH)2 0 200.59 200.59 +Hg(2) Hg(OH)2 0 200.59 +Hg(1) Hg2+2 0 200.59 +Hg(0) Hg 0 200.59 +I I- 0 126.904 126.904 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+3 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 #N(0) N2 0.0 14.0067 -N(+3) NO2- 0.0 14.0067 -N(+5) NO3- 0.0 14.0067 -Na Na+ 0 22.9898 22.9898 -Ni Ni+2 0 58.71 58.71 -P PO4-3 2.0 30.9738 30.9738 -Pb Pb+2 0 207.19 207.19 -Rb Rb+ 0 85.4699 85.4699 -S SO4-2 0.0 96.0616 32.064 -S(-2) HS- 1.0 32.064 -S(6) SO4-2 0.0 96.0616 -Sb Sb(OH)6- 0. Sb 121.75 -Sb(3) Sb(OH)3 0. Sb -Sb(5) Sb(OH)6- 0 Sb -Se SeO4-2 0.0 78.96 78.96 -Se(-2) HSe- 0.0 78.96 -Se(4) SeO3-2 0.0 78.96 -Se(6) SeO4-2 0.0 78.96 -Si H4SiO4 0 96.1155 28.0843 -Sr Sr+2 0 87.62 87.62 -Tl Tl(OH)3 0 204.37 204.37 -Tl(1) Tl+ 0 204.37 -Tl(3) Tl(OH)3 0 204.37 -U UO2+2 0.0 238.0290 238.0290 -U(3) U+3 0.0 238.0290 -U(4) U+4 0.0 238.0290 -U(5) UO2+ 0.0 238.0290 -U(6) UO2+2 0.0 238.0290 -V VO2+ -2.0 50.94 50.94 -V(2) V+2 0 50.94 -V(3) V+3 -3.0 50.94 -V(4) VO+2 0 50.94 -V(5) VO2+ -2.0 50.94 -Zn Zn+2 0 65.37 65.37 -Benzoate Benzoate- 0 121.12 121.12 -Para_acetate Para_acetate- 1 134.14 134.14 -Isophthalate Isophthalate-2 1 164.12 164.12 -Diethylamine Diethylamine 0 73 73 -Nbutylamine Nbutylamine 1 73 73 -Methylamine Methylamine 1 31.018 31.018 -Dimethylamine Dimethylamine 1 45.028 45.028 -Tributylphosphate Tributylphosphate 0 265.97 265.97 -Hexylamine Hexylamine 1 101 101 -Ethylenediamine Ethylenediamine 2 60.12 60.12 -Npropylamine Npropylamine 1 59.04 59.04 -Isopropylamine Isopropylamine 1 59.04 59.04 -Trimethylamine Trimethylamine 1 59.04 59.04 -Citrate Citrate-3 2 189.06 189.06 -Nta Nta-3 1 188.06 188.06 -Edta Edta-4 2 276 276 -Propanoate Propanoate- 1 73.032 73.032 -Butanoate Butanoate- 0 87.043 87.043 -Isobutyrate Isobutyrate- 1 87.043 87.043 -Two_methylpyridine Two_methylpyridine 1 94 94 -Three_methylpyridine Three_methylpyridine 1 94 94 -Four_methylpyridine Four_methylpyridine 1 94 94 -Formate Formate- 0 45.02 45.02 -Isovalerate Isovalerate- 1 101.13 101.13 -Valerate Valerate- 1 101.13 101.13 -Acetate Acetate- 1 59.05 59.05 -Tartrate Tartrate-2 0 148.09 148.09 -Glycine Glycine- 1 74.07 74.07 -Salicylate Salicylate-2 1 136.12 136.12 -Glutamate Glutamate-2 1 145.13 145.13 -Phthalate Phthalate-2 1 164.13 164.13 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.4699 85.4699 +S SO4-2 0 96.0616 32.064 +S(-2) HS- 1 32.064 +S(6) SO4-2 0 96.0616 +Sb Sb(OH)6- 0 Sb 121.75 +Sb(3) Sb(OH)3 0 Sb +Sb(5) Sb(OH)6- 0 Sb +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 96.1155 28.0843 +Sr Sr+2 0 87.62 87.62 +Tl Tl(OH)3 0 204.37 204.37 +Tl(1) Tl+ 0 204.37 +Tl(3) Tl(OH)3 0 204.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 +U(4) U+4 0 238.029 +U(5) UO2+ 0 238.029 +U(6) UO2+2 0 238.029 +V VO2+ -2 50.94 50.94 +V(2) V+2 0 50.94 +V(3) V+3 -3 50.94 +V(4) VO+2 0 50.94 +V(5) VO2+ -2 50.94 +Zn Zn+2 0 65.37 65.37 +Benzoate Benzoate- 0 121.12 121.12 +Para_acetate Para_acetate- 1 134.14 134.14 +Isophthalate Isophthalate-2 1 164.12 164.12 +Diethylamine Diethylamine 0 73 73 +Nbutylamine Nbutylamine 1 73 73 +Methylamine Methylamine 1 31.018 31.018 +Dimethylamine Dimethylamine 1 45.028 45.028 +Tributylphosphate Tributylphosphate 0 265.97 265.97 +Hexylamine Hexylamine 1 101 101 +Ethylenediamine Ethylenediamine 2 60.12 60.12 +Npropylamine Npropylamine 1 59.04 59.04 +Isopropylamine Isopropylamine 1 59.04 59.04 +Trimethylamine Trimethylamine 1 59.04 59.04 +Citrate Citrate-3 2 189.06 189.06 +Nta Nta-3 1 188.06 188.06 +Edta Edta-4 2 276 276 +Propanoate Propanoate- 1 73.032 73.032 +Butanoate Butanoate- 0 87.043 87.043 +Isobutyrate Isobutyrate- 1 87.043 87.043 +Two_methylpyridine Two_methylpyridine 1 94 94 +Three_methylpyridine Three_methylpyridine 1 94 94 +Four_methylpyridine Four_methylpyridine 1 94 94 +Formate Formate- 0 45.02 45.02 +Isovalerate Isovalerate- 1 101.13 101.13 +Valerate Valerate- 1 101.13 101.13 +Acetate Acetate- 1 59.05 59.05 +Tartrate Tartrate-2 0 148.09 148.09 +Glycine Glycine- 1 74.07 74.07 +Salicylate Salicylate-2 1 136.12 136.12 +Glutamate Glutamate-2 1 145.13 145.13 +Phthalate Phthalate-2 1 164.13 164.13 SOLUTION_SPECIES ####################################################### # essential definitions ####################################################### e- = e- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal H+ = H+ - log_k 0 - delta_h 0 kcal - -gamma 9.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 9 0 H2O = H2O - log_k 0 - delta_h 0 kcal -2H2O = O2 + 4H+ + 4e- - log_k -86.08 + log_k 0 + delta_h 0 kcal +2 H2O = O2 + 4 H+ + 4 e- + log_k -86.08 delta_h 134.79 kcal 2 H+ + 2 e- = H2 - log_k -3.15 - delta_h -1.759 kcal + log_k -3.15 + delta_h -1.759 kcal CO3-2 = CO3-2 - log_k 0 - delta_h 0 kcal - -gamma 5.4 0.0 + log_k 0 + delta_h 0 kcal + -gamma 5.4 0 ####################################################### Ag+ = Ag+ - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Al+3 = Al+3 - log_k 0 - delta_h 0 kcal - -gamma 9.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 9 0 H3AsO4 = H3AsO4 - log_k 0 - delta_h 0 kcal -H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O - log_k 19.444 + log_k 0 + delta_h 0 kcal +H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O + log_k 19.444 delta_h -30.015 kcal H3BO3 = H3BO3 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Ba+2 = Ba+2 - log_k 0 - delta_h 0 kcal - -gamma 5.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 5 0 Be+2 = Be+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Br- = Br- - log_k 0 - delta_h 0 kcal - -gamma 4.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 4 0 Cyanide- = Cyanide- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Cyanate- = Cyanate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Ca+2 = Ca+2 - log_k 0 - delta_h 0 kcal - -gamma 6.0 .165 + log_k 0 + delta_h 0 kcal + -gamma 6 .165 Cd+2 = Cd+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Cl- = Cl- - log_k 0 - delta_h 0 kcal - -gamma 3.0 .015 + log_k 0 + delta_h 0 kcal + -gamma 3 .015 CrO4-2 = CrO4-2 - log_k 0 - delta_h 0 kcal - -gamma 4.0 0.0 -Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O - log_k 2.947 - delta_h 6.36 kcal -CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O - log_k 67.376 - delta_h -103 kcal + log_k 0 + delta_h 0 kcal + -gamma 4 0 +Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O + log_k 2.947 + delta_h 6.36 kcal +CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O + log_k 67.376 + delta_h -103 kcal Cu+2 = Cu+2 - log_k 0 - delta_h 0 kcal - -gamma 2.5 0.0 + log_k 0 + delta_h 0 kcal + -gamma 2.5 0 Cu+2 + e- = Cu+ - log_k 2.72 - delta_h 1.65 kcal - -gamma 2.5 0.0 + log_k 2.72 + delta_h 1.65 kcal + -gamma 2.5 0 F- = F- - log_k 0 - delta_h 0 kcal - -gamma 3.5 0.0 + log_k 0 + delta_h 0 kcal + -gamma 3.5 0 Fe+3 = Fe+3 - log_k 0 - delta_h 0 kcal - -gamma 9.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 9 0 Fe+3 + e- = Fe+2 - log_k 13.032 - delta_h -10 kcal - -gamma 6.0 0.0 + log_k 13.032 + delta_h -10 kcal + -gamma 6 0 Hg(OH)2 = Hg(OH)2 - log_k 0 - delta_h 0 kcal -2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O - log_k 42.987 - delta_h -63.59 kcal - -gamma 4.0 0.0 -0.5Hg2+2 + e- = Hg - log_k 6.9316 + log_k 0 + delta_h 0 kcal +2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O + log_k 42.987 + delta_h -63.59 kcal + -gamma 4 0 +0.5 Hg2+2 + e- = Hg + log_k 6.9316 delta_h -16.605 kcal I- = I- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal K+ = K+ - log_k 0 - delta_h 0 kcal - -gamma 3.0 .015 + log_k 0 + delta_h 0 kcal + -gamma 3 .015 Li+ = Li+ - log_k 0 - delta_h 0 kcal - -gamma 6.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 6 0 Mg+2 = Mg+2 - log_k 0 - delta_h 0 kcal - -gamma 6.5 .20 -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.824 - delta_h 176.62 kcal - -gamma 3.0 0 -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.44 - delta_h 150.02 kcal - -gamma 5.0 0 + log_k 0 + delta_h 0 kcal + -gamma 6.5 .2 +Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.824 + delta_h 176.62 kcal + -gamma 3 0 +Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.44 + delta_h 150.02 kcal + -gamma 5 0 Mn+3 = Mn+3 - log_k 0 - delta_h 0 kcal - -gamma 9.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 9 0 Mn+3 + e- = Mn+2 - log_k 25.507 - delta_h 25.76 kcal - -gamma 6.0 0.0 + log_k 25.507 + delta_h 25.76 kcal + -gamma 6 0 NO3- = NO3- - log_k 0 - delta_h 0 kcal - -gamma 3.0 0.0 -NO3- + 2H+ + 2e- = NO2- + H2O - log_k 28.57 - delta_h -43.76 kcal -NO3- + 10H+ + 8e- = NH4+ + 3H2O - log_k 119.077 - delta_h -187.055 kcal - -gamma 2.5 0.0 + log_k 0 + delta_h 0 kcal + -gamma 3 0 +NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.57 + delta_h -43.76 kcal +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5 0 Na+ = Na+ - log_k 0 - delta_h 0 kcal - -gamma 4.0 .075 + log_k 0 + delta_h 0 kcal + -gamma 4 .075 Ni+2 = Ni+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal PO4-3 = PO4-3 - log_k 0 - delta_h 0 kcal - -gamma 5.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 5 0 Pb+2 = Pb+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Rb+ = Rb+ - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal SO4-2 = SO4-2 - log_k 0 - delta_h 0 kcal - -gamma 4.0 -.04 -SO4-2 + 9H+ + 8e- = HS- + 4H2O - log_k 33.66 - delta_h -60.14 kcal - -gamma 3.5 0.0 + log_k 0 + delta_h 0 kcal + -gamma 4 -.04 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + log_k 33.66 + delta_h -60.14 kcal + -gamma 3.5 0 Sb(OH)6- = Sb(OH)6- - log_k 0 - delta_h 0 kcal -Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O - log_k 25.7791 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal +Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O + log_k 25.7791 + delta_h 0 kcal SeO4-2 = SeO4-2 - log_k 0 - delta_h 0 kcal - -gamma 4.0 0.0 -HSeO3- + 6e- + 6H+ = HSe- + 3H2O - log_k 35.38 - delta_h -78.17 kcal -SeO4-2 + 2e- + 3H+ = HSeO3- + H2O - log_k 36.319 + log_k 0 + delta_h 0 kcal + -gamma 4 0 +HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O + log_k 35.38 + delta_h -78.17 kcal +SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O + log_k 36.319 delta_h -48.095 kcal H4SiO4 = H4SiO4 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Sr+2 = Sr+2 - log_k 0 - delta_h 0 kcal - -gamma 5.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 5 0 Tl(OH)3 = Tl(OH)3 - log_k 0 - delta_h 0 kcal -Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O - log_k 48.0178 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal +Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O + log_k 48.0178 + delta_h 0 kcal UO2+2 = UO2+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal UO2+2 + e- = UO2+ - log_k 2.785 - delta_h -3.3 kcal -UO2+2 + 2e- + 4H+ = U+4 + 2H2O - log_k 9.216 - delta_h -34.43 kcal -UO2+2 + 3e- + 4H+ = U+3 + 2H2O - log_k 0.42 - delta_h -10.03 kcal + log_k 2.785 + delta_h -3.3 kcal +UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O + log_k 9.216 + delta_h -34.43 kcal +UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O + log_k 0.42 + delta_h -10.03 kcal VO2+ = VO2+ - log_k 0 - delta_h 0 kcal -VO2+ + e- + 2H+ = VO+2 + H2O - log_k 16.93 - delta_h -29.32 kcal -VO2+ + 2e- + 4H+ = V+3 + 2H2O - log_k 22.61 - delta_h -44.23 kcal -VO2+ + 3e- + 4H+ = V+2 + 2H2O - log_k 18.38 - delta_h -35.33 kcal + log_k 0 + delta_h 0 kcal +VO2+ + e- + 2 H+ = VO+2 + H2O + log_k 16.93 + delta_h -29.32 kcal +VO2+ + 2 e- + 4 H+ = V+3 + 2 H2O + log_k 22.61 + delta_h -44.23 kcal +VO2+ + 3 e- + 4 H+ = V+2 + 2 H2O + log_k 18.38 + delta_h -35.33 kcal Zn+2 = Zn+2 - log_k 0 - delta_h 0 kcal - -gamma 6.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 6 0 Benzoate- = Benzoate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Para_acetate- = Para_acetate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Isophthalate-2 = Isophthalate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Diethylamine = Diethylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Nbutylamine = Nbutylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Methylamine = Methylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Dimethylamine = Dimethylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Tributylphosphate = Tributylphosphate - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Hexylamine = Hexylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Ethylenediamine = Ethylenediamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Npropylamine = Npropylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Isopropylamine = Isopropylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Trimethylamine = Trimethylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Citrate-3 = Citrate-3 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Nta-3 = Nta-3 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Edta-4 = Edta-4 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Propanoate- = Propanoate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Butanoate- = Butanoate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Isobutyrate- = Isobutyrate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Two_methylpyridine = Two_methylpyridine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Three_methylpyridine = Three_methylpyridine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Four_methylpyridine = Four_methylpyridine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Formate- = Formate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Isovalerate- = Isovalerate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Valerate- = Valerate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Acetate- = Acetate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Tartrate-2 = Tartrate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Glycine- = Glycine- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Salicylate-2 = Salicylate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Glutamate-2 = Glutamate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Phthalate-2 = Phthalate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal SOLUTION_SPECIES H2O = OH- + H+ - log_k -13.998 - delta_h 13.345 kcal - -gamma 3.5 0 + log_k -13.998 + delta_h 13.345 kcal + -gamma 3.5 0 H4SiO4 = H3SiO4- + H+ - log_k -9.93 - delta_h 8.935 kcal - -gamma 4 0 - -analytical 6.368 -0.016346 -3405.9 -H4SiO4 = H2SiO4-2 + 2H+ - log_k -21.619 - delta_h 29.714 kcal - -gamma 5.4 0 - -analytical 39.478 -0.065927 -12355.1 -H4SiO4 + 6F- + 4H+ = SiF6-2 + 4H2O - log_k 30.18 - delta_h -16.26 kcal - -gamma 5 0 + log_k -9.93 + delta_h 8.935 kcal + -gamma 4 0 + -analytical 6.368 -0.016346 -3405.9 +H4SiO4 = H2SiO4-2 + 2 H+ + log_k -21.619 + delta_h 29.714 kcal + -gamma 5.4 0 + -analytical 39.478 -0.065927 -12355.1 +H4SiO4 + 6 F- + 4 H+ = SiF6-2 + 4 H2O + log_k 30.18 + delta_h -16.26 kcal + -gamma 5 0 H3BO3 = H2BO3- + H+ - log_k -9.24 - delta_h 3.224 kcal - -gamma 2.5 0 - -analytical 24.3919 0.012078 -1343.9 -13.2258 + log_k -9.24 + delta_h 3.224 kcal + -gamma 2.5 0 + -analytical 24.3919 0.012078 -1343.9 -13.2258 H3BO3 + F- = BF(OH)3- - log_k -0.399 - delta_h 1.85 kcal - -gamma 2.5 0 -H3BO3 + 2F- + H+ = BF2(OH)2- + H2O - log_k 7.63 - delta_h 1.635 kcal - -gamma 2.5 0 -H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O - log_k 13.667 - delta_h -1.58 kcal - -gamma 2.5 0 -H3BO3 + 4F- + 3H+ = BF4- + 3H2O - log_k 20.274 - delta_h -1.795 kcal - -gamma 2.5 0 + log_k -0.399 + delta_h 1.85 kcal + -gamma 2.5 0 +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 1.635 kcal + -gamma 2.5 0 +H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O + log_k 13.667 + delta_h -1.58 kcal + -gamma 2.5 0 +H3BO3 + 4 F- + 3 H+ = BF4- + 3 H2O + log_k 20.274 + delta_h -1.795 kcal + -gamma 2.5 0 NH4+ = NH3 + H+ - log_k -9.252 - delta_h 12.48 kcal - -analytical 0.6322 -0.001225 -2835.76 + log_k -9.252 + delta_h 12.48 kcal + -analytical 0.6322 -0.001225 -2835.76 NH4+ + SO4-2 = NH4SO4- - log_k 1.11 - delta_h 0 kcal - -gamma 5 0 + log_k 1.11 + delta_h 0 kcal + -gamma 5 0 Mg+2 + H2O = MgOH+ + H+ - log_k -11.79 - delta_h 15.935 kcal - -gamma 6.5 0 - -analytical -3.53 0.00513 -2917.1 + log_k -11.79 + delta_h 15.935 kcal + -gamma 6.5 0 + -analytical -3.53 0.00513 -2917.1 Mg+2 + F- = MgF+ - log_k 1.82 - delta_h 4.674 kcal - -gamma 4.5 0 + log_k 1.82 + delta_h 4.674 kcal + -gamma 4.5 0 Mg+2 + CO3-2 = MgCO3 - log_k 2.98 - delta_h 2.022 kcal - -analytical 0.991 0.00667 + log_k 2.98 + delta_h 2.022 kcal + -analytical 0.991 0.00667 Mg+2 + CO3-2 + H+ = MgHCO3+ - log_k 11.4 - delta_h -2.43 kcal - -gamma 4 0 -# Minteq a_e has more constants than phreeqc, can not use + log_k 11.4 + delta_h -2.43 kcal + -gamma 4 0 +# Minteq a_e has more constants than phreeqc, can not use # -analytical_expression -4.179 0.012734 2902.39 0.0 2.29812E-5 Mg+2 + SO4-2 = MgSO4 - log_k 2.25 - delta_h 1.399 kcal + log_k 2.25 + delta_h 1.399 kcal Mg+2 + PO4-3 = MgPO4- - log_k 6.589 - delta_h 3.1 kcal - -gamma 5.4 0 -Mg+2 + PO4-3 + 2H+ = MgH2PO4+ - log_k 21.066 - delta_h -1.12 kcal - -gamma 5.4 0 + log_k 6.589 + delta_h 3.1 kcal + -gamma 5.4 0 +Mg+2 + PO4-3 + 2 H+ = MgH2PO4+ + log_k 21.066 + delta_h -1.12 kcal + -gamma 5.4 0 Mg+2 + PO4-3 + H+ = MgHPO4 - log_k 15.22 - delta_h -0.23 kcal + log_k 15.22 + delta_h -0.23 kcal Ca+2 + H2O = CaOH+ + H+ - log_k -12.598 - delta_h 14.535 kcal - -gamma 6 0 + log_k -12.598 + delta_h 14.535 kcal + -gamma 6 0 Ca+2 + CO3-2 + H+ = CaHCO3+ - log_k 11.33 - delta_h 1.79 kcal - -gamma 6 0 - -analytical -9.448 0.03709 2902.39 + log_k 11.33 + delta_h 1.79 kcal + -gamma 6 0 + -analytical -9.448 0.03709 2902.39 Ca+2 + CO3-2 = CaCO3 - log_k 3.15 - delta_h 4.03 kcal - -analytical -27.393 0.05617 4114.0 + log_k 3.15 + delta_h 4.03 kcal + -analytical -27.393 0.05617 4114 Ca+2 + SO4-2 = CaSO4 - log_k 2.309 - delta_h 1.47 kcal + log_k 2.309 + delta_h 1.47 kcal Ca+2 + PO4-3 + H+ = CaHPO4 - log_k 15.085 - delta_h -0.23 kcal + log_k 15.085 + delta_h -0.23 kcal Ca+2 + PO4-3 = CaPO4- - log_k 6.459 - delta_h 3.1 kcal - -gamma 5.4 0 -Ca+2 + PO4-3 + 2H+ = CaH2PO4+ - log_k 20.96 - delta_h -1.12 kcal - -gamma 5.4 0 + log_k 6.459 + delta_h 3.1 kcal + -gamma 5.4 0 +Ca+2 + PO4-3 + 2 H+ = CaH2PO4+ + log_k 20.96 + delta_h -1.12 kcal + -gamma 5.4 0 Ca+2 + F- = CaF+ - log_k 0.94 - delta_h 3.798 kcal - -gamma 5 0 + log_k 0.94 + delta_h 3.798 kcal + -gamma 5 0 Na+ + CO3-2 = NaCO3- - log_k 1.268 - delta_h 8.911 kcal - -gamma 5.4 0 + log_k 1.268 + delta_h 8.911 kcal + -gamma 5.4 0 Na+ + CO3-2 + H+ = NaHCO3 - log_k 10.08 - delta_h 0 kcal + log_k 10.08 + delta_h 0 kcal Na+ + SO4-2 = NaSO4- - log_k 0.7 - delta_h 1.12 kcal - -gamma 5.4 0 + log_k 0.7 + delta_h 1.12 kcal + -gamma 5.4 0 Na+ + PO4-3 + H+ = NaHPO4- - log_k 12.636 - delta_h 0 kcal - -gamma 5.4 0 + log_k 12.636 + delta_h 0 kcal + -gamma 5.4 0 Na+ + F- = NaF - log_k -0.79 - delta_h 0 kcal + log_k -0.79 + delta_h 0 kcal K+ + SO4-2 = KSO4- - log_k 0.85 - delta_h 2.25 kcal - -gamma 5.4 0 - -analytical 3.106 0.00 -673.6 + log_k 0.85 + delta_h 2.25 kcal + -gamma 5.4 0 + -analytical 3.106 0 -673.6 K+ + PO4-3 + H+ = KHPO4- - log_k 12.64 - -gamma 5.4 0 - delta_h 0 kcal + log_k 12.64 + -gamma 5.4 0 + delta_h 0 kcal Al+3 + H2O = AlOH+2 + H+ - log_k -4.99 - delta_h 11.899 kcal - -gamma 5.4 0 -Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.1 - delta_h 0 kcal - -gamma 5.4 0 -Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -23 - delta_h 44.06 kcal - -gamma 4.5 0 + log_k -4.99 + delta_h 11.899 kcal + -gamma 5.4 0 +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.1 + delta_h 0 kcal + -gamma 5.4 0 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -23 + delta_h 44.06 kcal + -gamma 4.5 0 Al+3 + F- = AlF+2 - log_k 7.01 - delta_h 0 kcal - -gamma 5.4 0 -Al+3 + 2F- = AlF2+ - log_k 12.75 - delta_h 20 kcal - -gamma 5.4 0 -Al+3 + 3F- = AlF3 - log_k 17.02 - delta_h 2.5 kcal -Al+3 + 4F- = AlF4- - log_k 19.72 - delta_h 0 kcal - -gamma 4.5 0 + log_k 7.01 + delta_h 0 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + log_k 12.75 + delta_h 20 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + log_k 17.02 + delta_h 2.5 kcal +Al+3 + 4 F- = AlF4- + log_k 19.72 + delta_h 0 kcal + -gamma 4.5 0 Al+3 + SO4-2 = AlSO4+ - log_k 3.02 - delta_h 2.15 kcal - -gamma 4.5 0 -Al+3 + 2SO4-2 = Al(SO4)2- - log_k 4.92 - delta_h 2.84 kcal - -gamma 4.5 0 -Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16 - delta_h 0 kcal + log_k 3.02 + delta_h 2.15 kcal + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 4.92 + delta_h 2.84 kcal + -gamma 4.5 0 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16 + delta_h 0 kcal Fe+2 + H2O = FeOH+ + H+ - log_k -9.5 - delta_h 13.199 kcal - -gamma 5 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -31 - delta_h 30.3 kcal - -gamma 5 0 + log_k -9.5 + delta_h 13.199 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + log_k -31 + delta_h 30.3 kcal + -gamma 5 0 Fe+2 + SO4-2 = FeSO4 - log_k 2.25 - delta_h 3.23 kcal -Fe+2 + PO4-3 + 2H+ = FeH2PO4+ - log_k 22.253 - delta_h 0 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.57 - delta_h 28.565 kcal + log_k 2.25 + delta_h 3.23 kcal +Fe+2 + PO4-3 + 2 H+ = FeH2PO4+ + log_k 22.253 + delta_h 0 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + log_k -20.57 + delta_h 28.565 kcal Fe+2 + PO4-3 + H+ = FeHPO4 - log_k 15.95 - delta_h 0 kcal -Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 - delta_h 0 kcal -Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 - delta_h 0 kcal + log_k 15.95 + delta_h 0 kcal +Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 + delta_h 0 kcal +Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 + delta_h 0 kcal Fe+3 + H2O = FeOH+2 + H+ - log_k -2.19 - delta_h 10.399 kcal - -gamma 5 0 + log_k -2.19 + delta_h 10.399 kcal + -gamma 5 0 Fe+3 + PO4-3 + H+ = FeHPO4+ - log_k 17.78 - delta_h -7.3 kcal - -gamma 5.4 0 + log_k 17.78 + delta_h -7.3 kcal + -gamma 5.4 0 Fe+3 + SO4-2 = FeSO4+ - log_k 3.92 - delta_h 3.91 kcal - -gamma 5 0 + log_k 3.92 + delta_h 3.91 kcal + -gamma 5 0 Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 5.6 kcal - -gamma 5 0 -Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 - delta_h 0 kcal - -gamma 5 0 -Fe+3 + 3Cl- = FeCl3 - log_k 1.13 - delta_h 0 kcal -Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -5.67 - delta_h 0 kcal - -gamma 5.4 0 -Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -13.6 - delta_h 0 kcal -Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.6 - delta_h 0 kcal - -gamma 5.4 0 -Fe+3 + PO4-3 + 2H+ = FeH2PO4+2 - log_k 24.98 - delta_h 0 kcal - -gamma 5.4 0 + log_k 1.48 + delta_h 5.6 kcal + -gamma 5 0 +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 + delta_h 0 kcal + -gamma 5 0 +Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 + delta_h 0 kcal +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -5.67 + delta_h 0 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -13.6 + delta_h 0 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.6 + delta_h 0 kcal + -gamma 5.4 0 +Fe+3 + PO4-3 + 2 H+ = FeH2PO4+2 + log_k 24.98 + delta_h 0 kcal + -gamma 5.4 0 Fe+3 + F- = FeF+2 - log_k 6.199 - delta_h 2.699 kcal - -gamma 5 0 -Fe+3 + 2F- = FeF2+ - log_k 10.8 - delta_h 4.8 kcal - -gamma 5 0 -Fe+3 + 3F- = FeF3 - log_k 14 - delta_h 5.399 kcal -Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.42 - delta_h 4.6 kcal -2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.95 - delta_h 13.5 kcal -3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.3 - delta_h 14.3 kcal + log_k 6.199 + delta_h 2.699 kcal + -gamma 5 0 +Fe+3 + 2 F- = FeF2+ + log_k 10.8 + delta_h 4.8 kcal + -gamma 5 0 +Fe+3 + 3 F- = FeF3 + log_k 14 + delta_h 5.399 kcal +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.42 + delta_h 4.6 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.95 + delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.3 + delta_h 14.3 kcal Li+ + SO4-2 = LiSO4- - log_k 0.64 - delta_h 0 kcal - -gamma 5 0 + log_k 0.64 + delta_h 0 kcal + -gamma 5 0 Sr+2 + H2O = SrOH+ + H+ - log_k -13.178 - delta_h 14.495 kcal - -gamma 5 0 + log_k -13.178 + delta_h 14.495 kcal + -gamma 5 0 Ba+2 + H2O = BaOH+ + H+ - log_k -13.358 - delta_h 15.095 kcal - -gamma 5 0 + log_k -13.358 + delta_h 15.095 kcal + -gamma 5 0 Mn+2 + Cl- = MnCl+ - log_k 0.607 - delta_h 0 kcal - -gamma 5 0 -Mn+2 + 2Cl- = MnCl2 - log_k 0.041 - delta_h 0 kcal -Mn+2 + 3Cl- = MnCl3- - log_k -0.305 - delta_h 0 kcal - -gamma 5 0 + log_k 0.607 + delta_h 0 kcal + -gamma 5 0 +Mn+2 + 2 Cl- = MnCl2 + log_k 0.041 + delta_h 0 kcal +Mn+2 + 3 Cl- = MnCl3- + log_k -0.305 + delta_h 0 kcal + -gamma 5 0 Mn+2 + H2O = MnOH+ + H+ - log_k -10.59 - delta_h 14.399 kcal - -gamma 5 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - delta_h 0 kcal - -gamma 5 0 + log_k -10.59 + delta_h 14.399 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + log_k -34.8 + delta_h 0 kcal + -gamma 5 0 Mn+2 + F- = MnF+ - log_k 0.85 - delta_h 0 kcal - -gamma 5 0 + log_k 0.85 + delta_h 0 kcal + -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - log_k 2.26 - delta_h 2.17 kcal -Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 - delta_h -0.396 kcal + log_k 2.26 + delta_h 2.17 kcal +Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -0.396 kcal Mn+2 + CO3-2 + H+ = MnHCO3+ - log_k 11.6 - delta_h 0 kcal - -gamma 5 0 -Cu+ + 2Cl- = CuCl2- - log_k 5.5 - delta_h -0.42 kcal - -gamma 4 0 -Cu+ + 3Cl- = CuCl3-2 - log_k 5.7 - delta_h 0.26 kcal - -gamma 5 0 -Cu+ + 2HS- = Cu(S4)2-3 + 2H+ - log_k 3.39 - delta_h 0 kcal - -gamma 23 0 + log_k 11.6 + delta_h 0 kcal + -gamma 5 0 +Cu+ + 2 Cl- = CuCl2- + log_k 5.5 + delta_h -0.42 kcal + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + log_k 5.7 + delta_h 0.26 kcal + -gamma 5 0 +Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+ + log_k 3.39 + delta_h 0 kcal + -gamma 23 0 -no_check -mass_balance Cu(1)(S(-2)4)2 -Cu+ + 2HS- = CuS4S5-3 + 2H+ - log_k 2.66 - delta_h 0 kcal - -gamma 25 0 +Cu+ + 2 HS- = CuS4S5-3 + 2 H+ + log_k 2.66 + delta_h 0 kcal + -gamma 25 0 -no_check -mass_balance Cu(1)S(-2)4S(-2)5 Cu+2 + Acetate- = CuAcetate+ - log_k 2.22 - delta_h 0 kcal + log_k 2.22 + delta_h 0 kcal Cu+2 + Glycine- = CuGlycine+ - log_k 8.62 - delta_h 0 kcal -2Cu+2 + Glycine- = Cu2Glycine+3 - log_k 15.64 - delta_h 0 kcal + log_k 8.62 + delta_h 0 kcal +2 Cu+2 + Glycine- = Cu2Glycine+3 + log_k 15.64 + delta_h 0 kcal Cu+2 + Salicylate-2 = CuSalicylate - log_k 10.64 - delta_h 0 kcal -2Cu+2 + Salicylate-2 = Cu2Salicylate+2 - log_k 16.94 - delta_h 0 kcal + log_k 10.64 + delta_h 0 kcal +2 Cu+2 + Salicylate-2 = Cu2Salicylate+2 + log_k 16.94 + delta_h 0 kcal Cu+2 + Glutamate-2 = CuGlutamate - log_k 8.33 - delta_h 0 kcal -2Cu+2 + Glutamate-2 = Cu2Glutamate+2 - log_k 14.84 - delta_h 0 kcal -2Cu+2 + Phthalate-2 = Cu2Phthalate+2 - log_k 5.3 - delta_h 0 kcal + log_k 8.33 + delta_h 0 kcal +2 Cu+2 + Glutamate-2 = Cu2Glutamate+2 + log_k 14.84 + delta_h 0 kcal +2 Cu+2 + Phthalate-2 = Cu2Phthalate+2 + log_k 5.3 + delta_h 0 kcal Cu+2 + CO3-2 = CuCO3 - log_k 6.73 - delta_h 0 kcal -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 9.83 - delta_h 0 kcal + log_k 6.73 + delta_h 0 kcal +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 9.83 + delta_h 0 kcal Cu+2 + Cl- = CuCl+ - log_k 0.43 - delta_h 8.65 kcal - -gamma 4 0 -Cu+2 + 2Cl- = CuCl2 - log_k 0.16 - delta_h 10.56 kcal -Cu+2 + 3Cl- = CuCl3- - log_k -2.29 - delta_h 13.69 kcal - -gamma 4 0 -Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 - delta_h 7.78 kcal - -gamma 5 0 + log_k 0.43 + delta_h 8.65 kcal + -gamma 4 0 +Cu+2 + 2 Cl- = CuCl2 + log_k 0.16 + delta_h 10.56 kcal +Cu+2 + 3 Cl- = CuCl3- + log_k -2.29 + delta_h 13.69 kcal + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + log_k -4.59 + delta_h 7.78 kcal + -gamma 5 0 Cu+2 + F- = CuF+ - log_k 1.26 - delta_h 1.62 kcal + log_k 1.26 + delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - log_k -8 - delta_h 0 kcal - -gamma 4 0 -Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -13.68 - delta_h 0 kcal -Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.899 - delta_h 0 kcal -Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.6 - delta_h 0 kcal -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.359 - delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 + log_k -8 + delta_h 0 kcal + -gamma 4 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -13.68 + delta_h 0 kcal +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.899 + delta_h 0 kcal +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.6 + delta_h 0 kcal +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + log_k -10.359 + delta_h 17.539 kcal + -analytical 2.497 0 -3833 Cu+2 + SO4-2 = CuSO4 - log_k 2.31 - delta_h 1.22 kcal -Cu+2 + 3HS- = Cu(HS)3- - log_k 25.899 - delta_h 0 kcal + log_k 2.31 + delta_h 1.22 kcal +Cu+2 + 3 HS- = Cu(HS)3- + log_k 25.899 + delta_h 0 kcal Cu+2 + CO3-2 + H+ = CuHCO3+ - log_k 13 - delta_h 0 kcal + log_k 13 + delta_h 0 kcal Zn+2 + Cl- = ZnCl+ - log_k 0.43 - delta_h 7.79 kcal - -gamma 4 0 -Zn+2 + 2Cl- = ZnCl2 - log_k 0.45 - delta_h 8.5 kcal -Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 - delta_h 9.56 kcal - -gamma 4 0 -Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.199 - delta_h 10.96 kcal - -gamma 5 0 + log_k 0.43 + delta_h 7.79 kcal + -gamma 4 0 +Zn+2 + 2 Cl- = ZnCl2 + log_k 0.45 + delta_h 8.5 kcal +Zn+2 + 3 Cl- = ZnCl3- + log_k 0.5 + delta_h 9.56 kcal + -gamma 4 0 +Zn+2 + 4 Cl- = ZnCl4-2 + log_k 0.199 + delta_h 10.96 kcal + -gamma 5 0 Zn+2 + F- = ZnF+ - log_k 1.15 - delta_h 2.22 kcal + log_k 1.15 + delta_h 2.22 kcal Zn+2 + H2O = ZnOH+ + H+ - log_k -8.96 - delta_h 13.399 kcal -Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -16.899 - delta_h 0 kcal -Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.399 - delta_h 0 kcal -Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -41.199 - delta_h 0 kcal + log_k -8.96 + delta_h 13.399 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -16.899 + delta_h 0 kcal +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.399 + delta_h 0 kcal +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -41.199 + delta_h 0 kcal Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 - delta_h 0 kcal -Zn+2 + 2HS- = Zn(HS)2 - log_k 14.94 - delta_h 0 kcal -Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 - delta_h 0 kcal + log_k -7.48 + delta_h 0 kcal +Zn+2 + 2 HS- = Zn(HS)2 + log_k 14.94 + delta_h 0 kcal +Zn+2 + 3 HS- = Zn(HS)3- + log_k 16.1 + delta_h 0 kcal Zn+2 + SO4-2 = ZnSO4 - log_k 2.37 - delta_h 1.36 kcal -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 - delta_h 0 kcal + log_k 2.37 + delta_h 1.36 kcal +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + log_k 3.28 + delta_h 0 kcal Zn+2 + Br- = ZnBr+ - log_k -0.58 - delta_h 0 kcal -Zn+2 + 2Br- = ZnBr2 - log_k -0.98 - delta_h 0 kcal + log_k -0.58 + delta_h 0 kcal +Zn+2 + 2 Br- = ZnBr2 + log_k -0.98 + delta_h 0 kcal Zn+2 + I- = ZnI+ - log_k -2.91 - delta_h 0 kcal -Zn+2 + 2I- = ZnI2 - log_k -1.69 - delta_h 0 kcal + log_k -2.91 + delta_h 0 kcal +Zn+2 + 2 I- = ZnI2 + log_k -1.69 + delta_h 0 kcal Zn+2 + CO3-2 + H+ = ZnHCO3+ - log_k 12.4 - delta_h 0 kcal + log_k 12.4 + delta_h 0 kcal Zn+2 + CO3-2 = ZnCO3 - log_k 5.3 - delta_h 0 kcal -Zn+2 + 2CO3-2 = Zn(CO3)2-2 - log_k 9.63 - delta_h 0 kcal + log_k 5.3 + delta_h 0 kcal +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + log_k 9.63 + delta_h 0 kcal Cd+2 + Cl- = CdCl+ - log_k 1.98 - delta_h 0.59 kcal -Cd+2 + 2Cl- = CdCl2 - log_k 2.6 - delta_h 1.24 kcal -Cd+2 + 3Cl- = CdCl3- - log_k 2.399 - delta_h 3.9 kcal + log_k 1.98 + delta_h 0.59 kcal +Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 + delta_h 1.24 kcal +Cd+2 + 3 Cl- = CdCl3- + log_k 2.399 + delta_h 3.9 kcal Cd+2 + F- = CdF+ - log_k 1.1 - delta_h 0 kcal -Cd+2 + 2F- = CdF2 - log_k 1.5 - delta_h 0 kcal -Cd+2 + 3CO3-2 = Cd(CO3)3-4 - log_k 6.22 - delta_h 0 kcal + log_k 1.1 + delta_h 0 kcal +Cd+2 + 2 F- = CdF2 + log_k 1.5 + delta_h 0 kcal +Cd+2 + 3 CO3-2 = Cd(CO3)3-4 + log_k 6.22 + delta_h 0 kcal Cd+2 + H2O = CdOH+ + H+ - log_k -10.08 - delta_h 13.1 kcal -Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.35 - delta_h 0 kcal -Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -33.3 - delta_h 0 kcal -Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.35 - delta_h 0 kcal -2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.39 - delta_h 10.899 kcal + log_k -10.08 + delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.35 + delta_h 0 kcal +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -33.3 + delta_h 0 kcal +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.35 + delta_h 0 kcal +2 Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.39 + delta_h 10.899 kcal Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 - delta_h 4.355 kcal + log_k -7.404 + delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ - log_k 0.399 - delta_h -5.2 kcal + log_k 0.399 + delta_h -5.2 kcal Cd+2 + SO4-2 = CdSO4 - log_k 2.46 - delta_h 1.08 kcal + log_k 2.46 + delta_h 1.08 kcal Cd+2 + HS- = CdHS+ - log_k 10.17 - delta_h 0 kcal -Cd+2 + 2HS- = Cd(HS)2 - log_k 16.53 - delta_h 0 kcal -Cd+2 + 3HS- = Cd(HS)3- - log_k 18.71 - delta_h 0 kcal -Cd+2 + 4HS- = Cd(HS)4-2 - log_k 20.9 - delta_h 0 kcal + log_k 10.17 + delta_h 0 kcal +Cd+2 + 2 HS- = Cd(HS)2 + log_k 16.53 + delta_h 0 kcal +Cd+2 + 3 HS- = Cd(HS)3- + log_k 18.71 + delta_h 0 kcal +Cd+2 + 4 HS- = Cd(HS)4-2 + log_k 20.9 + delta_h 0 kcal Cd+2 + Br- = CdBr+ - log_k 2.17 - delta_h -0.81 kcal -Cd+2 + 2Br- = CdBr2 - log_k 2.899 - delta_h 0 kcal + log_k 2.17 + delta_h -0.81 kcal +Cd+2 + 2 Br- = CdBr2 + log_k 2.899 + delta_h 0 kcal Cd+2 + I- = CdI+ - log_k 2.15 - delta_h -2.37 kcal -Cd+2 + 2I- = CdI2 - log_k 3.59 - delta_h 0 kcal + log_k 2.15 + delta_h -2.37 kcal +Cd+2 + 2 I- = CdI2 + log_k 3.59 + delta_h 0 kcal Cd+2 + CO3-2 + H+ = CdHCO3+ - log_k 12.4 - delta_h 0 kcal + log_k 12.4 + delta_h 0 kcal Cd+2 + CO3-2 = CdCO3 - log_k 5.399 - delta_h 0 kcal -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 - delta_h 0 kcal + log_k 5.399 + delta_h 0 kcal +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.5 + delta_h 0 kcal Pb+2 + Cl- = PbCl+ - log_k 1.6 - delta_h 4.38 kcal -Pb+2 + 2Cl- = PbCl2 - log_k 1.8 - delta_h 1.08 kcal -Pb+2 + 3Cl- = PbCl3- - log_k 1.699 - delta_h 2.17 kcal -Pb+2 + 4Cl- = PbCl4-2 - log_k 1.38 - delta_h 3.53 kcal -Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 10.64 - delta_h 0 kcal + log_k 1.6 + delta_h 4.38 kcal +Pb+2 + 2 Cl- = PbCl2 + log_k 1.8 + delta_h 1.08 kcal +Pb+2 + 3 Cl- = PbCl3- + log_k 1.699 + delta_h 2.17 kcal +Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.38 + delta_h 3.53 kcal +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.64 + delta_h 0 kcal Pb+2 + F- = PbF+ - log_k 1.25 - delta_h 0 kcal -Pb+2 + 2F- = PbF2 - log_k 2.56 - delta_h 0 kcal -Pb+2 + 3F- = PbF3- - log_k 3.42 - delta_h 0 kcal -Pb+2 + 4F- = PbF4-2 - log_k 3.1 - delta_h 0 kcal + log_k 1.25 + delta_h 0 kcal +Pb+2 + 2 F- = PbF2 + log_k 2.56 + delta_h 0 kcal +Pb+2 + 3 F- = PbF3- + log_k 3.42 + delta_h 0 kcal +Pb+2 + 4 F- = PbF4-2 + log_k 3.1 + delta_h 0 kcal Pb+2 + H2O = PbOH+ + H+ - log_k -7.71 - delta_h 0 kcal -Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.12 - delta_h 0 kcal -Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.06 - delta_h 0 kcal -2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.36 - delta_h 0 kcal + log_k -7.71 + delta_h 0 kcal +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.12 + delta_h 0 kcal +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.06 + delta_h 0 kcal +2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 + delta_h 0 kcal Pb+2 + NO3- = PbNO3+ - log_k 1.17 - delta_h 0 kcal + log_k 1.17 + delta_h 0 kcal Pb+2 + SO4-2 = PbSO4 - log_k 2.75 - delta_h 0 kcal -Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 - delta_h 0 kcal -Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 - delta_h 0 kcal -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.88 - delta_h 26.5 kcal + log_k 2.75 + delta_h 0 kcal +Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.27 + delta_h 0 kcal +Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.57 + delta_h 0 kcal +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + log_k -23.88 + delta_h 26.5 kcal Pb+2 + Br- = PbBr+ - log_k 1.77 - delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - log_k 1.44 - delta_h 0 kcal + log_k 1.77 + delta_h 2.88 kcal +Pb+2 + 2 Br- = PbBr2 + log_k 1.44 + delta_h 0 kcal Pb+2 + I- = PbI+ - log_k 1.94 - delta_h 0 kcal -Pb+2 + 2I- = PbI2 - log_k 3.199 - delta_h 0 kcal + log_k 1.94 + delta_h 0 kcal +Pb+2 + 2 I- = PbI2 + log_k 3.199 + delta_h 0 kcal Pb+2 + CO3-2 = PbCO3 - log_k 7.24 - delta_h 0 kcal -Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.699 - delta_h 0 kcal -Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 - delta_h 0 kcal + log_k 7.24 + delta_h 0 kcal +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.699 + delta_h 0 kcal +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 + delta_h 0 kcal Pb+2 + CO3-2 + H+ = PbHCO3+ - log_k 13.2 - delta_h 0 kcal + log_k 13.2 + delta_h 0 kcal Ni+2 + Br- = NiBr+ - log_k 0.5 - delta_h 0 kcal + log_k 0.5 + delta_h 0 kcal Ni+2 + Cl- = NiCl+ - log_k 0.399 - delta_h 0 kcal + log_k 0.399 + delta_h 0 kcal Ni+2 + F- = NiF+ - log_k 1.3 - delta_h 0 kcal + log_k 1.3 + delta_h 0 kcal Ni+2 + H2O = NiOH+ + H+ - log_k -9.86 - delta_h 12.42 kcal -Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -19 - delta_h 0 kcal -Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -30 - delta_h 0 kcal + log_k -9.86 + delta_h 12.42 kcal +Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ + log_k -19 + delta_h 0 kcal +Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ + log_k -30 + delta_h 0 kcal Ni+2 + SO4-2 = NiSO4 - log_k 2.29 - delta_h 1.52 kcal -Ni+2 + 2Cl- = NiCl2 - log_k 0.96 - delta_h 0 kcal + log_k 2.29 + delta_h 1.52 kcal +Ni+2 + 2 Cl- = NiCl2 + log_k 0.96 + delta_h 0 kcal Ni+2 + CO3-2 + H+ = NiHCO3+ - log_k 12.47 - delta_h 0 kcal + log_k 12.47 + delta_h 0 kcal Ni+2 + CO3-2 = NiCO3 - log_k 6.87 - delta_h 0 kcal -Ni+2 + 2CO3-2 = Ni(CO3)2-2 - log_k 10.11 - delta_h 0 kcal -Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 1.02 - delta_h 0 kcal + log_k 6.87 + delta_h 0 kcal +Ni+2 + 2 CO3-2 = Ni(CO3)2-2 + log_k 10.11 + delta_h 0 kcal +Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 1.02 + delta_h 0 kcal Ni+2 + Acetate- = NiAcetate+ - log_k 1.43 - delta_h 0 kcal + log_k 1.43 + delta_h 0 kcal Ni+2 + Glycine- = NiGlycine+ - log_k 6.18 - delta_h 0 kcal -2Ni+2 + Glycine- = Ni2Glycine+3 - log_k 11.13 - delta_h 0 kcal + log_k 6.18 + delta_h 0 kcal +2 Ni+2 + Glycine- = Ni2Glycine+3 + log_k 11.13 + delta_h 0 kcal Ni+2 + Salicylate-2 = NiSalicylate - log_k 6.95 - delta_h 0 kcal -2Ni+2 + Salicylate-2 = Ni2Salicylate+2 - log_k 11.75 - delta_h 0 kcal + log_k 6.95 + delta_h 0 kcal +2 Ni+2 + Salicylate-2 = Ni2Salicylate+2 + log_k 11.75 + delta_h 0 kcal Ni+2 + Glutamate-2 = NiGlutamate - log_k 5.9 - delta_h 0 kcal -2Ni+2 + Glutamate-2 = Ni2Glutamate+2 - log_k 10.34 - delta_h 0 kcal + log_k 5.9 + delta_h 0 kcal +2 Ni+2 + Glutamate-2 = Ni2Glutamate+2 + log_k 10.34 + delta_h 0 kcal Ni+2 + Phthalate-2 = NiPhthalate - log_k 2.95 - delta_h 0 kcal + log_k 2.95 + delta_h 0 kcal Ag+ + Br- = AgBr - log_k 4.24 - delta_h 0 kcal -Ag+ + 2Br- = AgBr2- - log_k 7.28 - delta_h 0 kcal + log_k 4.24 + delta_h 0 kcal +Ag+ + 2 Br- = AgBr2- + log_k 7.28 + delta_h 0 kcal Ag+ + Cl- = AgCl - log_k 3.27 - delta_h -2.68 kcal -Ag+ + 2Cl- = AgCl2- - log_k 5.27 - delta_h -3.93 kcal -Ag+ + 3Cl- = AgCl3-2 - log_k 5.29 - delta_h 0 kcal -Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 - delta_h 0 kcal + log_k 3.27 + delta_h -2.68 kcal +Ag+ + 2 Cl- = AgCl2- + log_k 5.27 + delta_h -3.93 kcal +Ag+ + 3 Cl- = AgCl3-2 + log_k 5.29 + delta_h 0 kcal +Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 + delta_h 0 kcal Ag+ + F- = AgF - log_k 0.36 - delta_h -2.83 kcal + log_k 0.36 + delta_h -2.83 kcal Ag+ + HS- = AgHS - log_k 14.05 - delta_h 0 kcal -Ag+ + 2HS- = Ag(HS)2- - log_k 18.45 - delta_h 0 kcal + log_k 14.05 + delta_h 0 kcal +Ag+ + 2 HS- = Ag(HS)2- + log_k 18.45 + delta_h 0 kcal Ag+ + I- = AgI - log_k 6.6 - delta_h 0 kcal -Ag+ + 2I- = AgI2- - log_k 10.68 - delta_h 0 kcal + log_k 6.6 + delta_h 0 kcal +Ag+ + 2 I- = AgI2- + log_k 10.68 + delta_h 0 kcal Ag+ + H2O = AgOH + H+ - log_k -12 - delta_h 0 kcal -Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24 - delta_h 0 kcal + log_k -12 + delta_h 0 kcal +Ag+ + 2 H2O = Ag(OH)2- + 2 H+ + log_k -24 + delta_h 0 kcal Ag+ + SO4-2 = AgSO4- - log_k 1.29 - delta_h 1.49 kcal + log_k 1.29 + delta_h 1.49 kcal Ag+ + NO3- = AgNO3 - log_k -0.29 - delta_h 0 kcal -Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.22 - delta_h 0 kcal -Ag+ + 3Br- = AgBr3-2 - log_k 8.71 - delta_h 0 kcal -Ag+ + 3I- = AgI3-2 - log_k 13.37 - delta_h -27.03 kcal -Ag+ + 4I- = AgI4-3 - log_k 14.08 - delta_h 0 kcal -Ag+ + 2HS- = Ag(S4)2-3 + 2H+ - log_k 0.991 - delta_h 0 kcal - -gamma 22 0 + log_k -0.29 + delta_h 0 kcal +Ag+ + 2 NO2- = Ag(NO2)2- + log_k 2.22 + delta_h 0 kcal +Ag+ + 3 Br- = AgBr3-2 + log_k 8.71 + delta_h 0 kcal +Ag+ + 3 I- = AgI3-2 + log_k 13.37 + delta_h -27.03 kcal +Ag+ + 4 I- = AgI4-3 + log_k 14.08 + delta_h 0 kcal +Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ + log_k 0.991 + delta_h 0 kcal + -gamma 22 0 -no_check -mass_balance Ag(S(-2)4)2 -Ag+ + 2HS- = AgS4S5-3 + 2H+ - log_k 0.68 - delta_h 0 kcal - -gamma 24 0 +Ag+ + 2 HS- = AgS4S5-3 + 2 H+ + log_k 0.68 + delta_h 0 kcal + -gamma 24 0 -no_check -mass_balance AgS(-2)4S(-2)5 -Ag+ + 2HS- = Ag(HS)S4-2 + H+ - log_k 10.431 - delta_h 0 kcal - -gamma 15 0 +Ag+ + 2 HS- = Ag(HS)S4-2 + H+ + log_k 10.431 + delta_h 0 kcal + -gamma 15 0 -no_check -mass_balance Ag(HS(-2))S(-2)4 H3AsO3 = H2AsO3- + H+ - log_k -9.228 - delta_h 6.56 kcal -H3AsO3 = HAsO3-2 + 2H+ - log_k -21.33 - delta_h 14.199 kcal -H3AsO3 = AsO3-3 + 3H+ - log_k -34.744 - delta_h 20.25 kcal + log_k -9.228 + delta_h 6.56 kcal +H3AsO3 = HAsO3-2 + 2 H+ + log_k -21.33 + delta_h 14.199 kcal +H3AsO3 = AsO3-3 + 3 H+ + log_k -34.744 + delta_h 20.25 kcal H3AsO3 + H+ = H4AsO3+ - log_k -0.305 - delta_h 0 kcal + log_k -0.305 + delta_h 0 kcal H3AsO4 = H2AsO4- + H+ - log_k -2.243 - delta_h -1.69 kcal -H3AsO4 = HAsO4-2 + 2H+ - log_k -9.001 - delta_h -0.92 kcal -H3AsO4 = AsO4-3 + 3H+ - log_k -20.597 - delta_h 3.43 kcal + log_k -2.243 + delta_h -1.69 kcal +H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.001 + delta_h -0.92 kcal +H3AsO4 = AsO4-3 + 3 H+ + log_k -20.597 + delta_h 3.43 kcal Sb(OH)3 = HSbO2 + H2O - log_k -0.0073 - delta_h -0.015 kcal -Sb(OH)3 + F- + H+ = SbOF + 2H2O - log_k 6.1864 - delta_h 0 kcal + log_k -0.0073 + delta_h -0.015 kcal +Sb(OH)3 + F- + H+ = SbOF + 2 H2O + log_k 6.1864 + delta_h 0 kcal Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O - log_k 6.1937 - delta_h 0 kcal -Sb(OH)3 + H+ = SbO+ + 2H2O - log_k 0.9228 - delta_h 1.97 kcal + log_k 6.1937 + delta_h 0 kcal +Sb(OH)3 + H+ = SbO+ + 2 H2O + log_k 0.9228 + delta_h 1.97 kcal Sb(OH)3 = SbO2- + H2O + H+ - log_k -11.8011 - delta_h 16.775 kcal + log_k -11.8011 + delta_h 16.775 kcal Sb(OH)3 + H+ = Sb(OH)2+ + H2O - log_k 1.3853 - delta_h 0 kcal -2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O - log_k 49.3005 - delta_h -75.68 kcal -Sb(OH)6- = SbO3- + 3H2O - log_k 2.9319 - delta_h 0 kcal -Sb(OH)6- + 2H+ = SbO2+ + 4H2O - log_k 2.3895 - delta_h 0 kcal + log_k 1.3853 + delta_h 0 kcal +2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O + log_k 49.3005 + delta_h -75.68 kcal +Sb(OH)6- = SbO3- + 3 H2O + log_k 2.9319 + delta_h 0 kcal +Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O + log_k 2.3895 + delta_h 0 kcal Sb(OH)3 + H2O = Sb(OH)4- + H+ - log_k -12.0429 - delta_h 16.695 kcal + log_k -12.0429 + delta_h 16.695 kcal CO3-2 + H+ = HCO3- - log_k 10.33 - delta_h -3.617 kcal - -gamma 5.4 0 - -analytical -6.498 0.02379 2902.39 -CO3-2 + 2H+ = H2CO3 - log_k 16.681 - delta_h -2.247 kcal + log_k 10.33 + delta_h -3.617 kcal + -gamma 5.4 0 + -analytical -6.498 0.02379 2902.39 +CO3-2 + 2 H+ = H2CO3 + log_k 16.681 + delta_h -2.247 kcal SO4-2 + H+ = HSO4- - log_k 1.987 - delta_h 4.91 kcal - -gamma 4.5 0 - -analytical -5.3505 0.0183412 557.2461 + log_k 1.987 + delta_h 4.91 kcal + -gamma 4.5 0 + -analytical -5.3505 0.0183412 557.2461 F- + H+ = HF - log_k 3.169 - delta_h 3.46 kcal -2F- + H+ = HF2- - log_k 3.749 - delta_h 4.55 kcal - -gamma 3.5 0 -2F- + 2H+ = H2F2 - log_k 6.768 - delta_h 0 kcal + log_k 3.169 + delta_h 3.46 kcal +2 F- + H+ = HF2- + log_k 3.749 + delta_h 4.55 kcal + -gamma 3.5 0 +2 F- + 2 H+ = H2F2 + log_k 6.768 + delta_h 0 kcal PO4-3 + H+ = HPO4-2 - log_k 12.346 - delta_h -3.53 kcal - -gamma 5 0 -PO4-3 + 2H+ = H2PO4- - log_k 19.553 - delta_h -4.52 kcal - -gamma 5.4 0 -PO4-3 + 3H+ = H3PO4 - log_k 21.7 - delta_h 0 kcal + log_k 12.346 + delta_h -3.53 kcal + -gamma 5 0 +PO4-3 + 2 H+ = H2PO4- + log_k 19.553 + delta_h -4.52 kcal + -gamma 5.4 0 +PO4-3 + 3 H+ = H3PO4 + log_k 21.7 + delta_h 0 kcal HS- + H+ = H2S - log_k 6.994 - delta_h -5.3 kcal - -analytical -11.17 0.02386 3279.0 + log_k 6.994 + delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 HS- = S-2 + H+ - log_k -12.918 - delta_h 12.1 kcal - -gamma 5 0 + log_k -12.918 + delta_h 12.1 kcal + -gamma 5 0 U+4 + H2O = UOH+3 + H+ - log_k -0.656 - delta_h 11.715 kcal - -analytical -9.16 0.0285 -U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 - delta_h 17.73 kcal -U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 - delta_h 22.645 kcal -U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 - delta_h 24.76 kcal -U+4 + 5H2O = U(OH)5- + 5H+ - log_k -13.12 - delta_h 27.575 kcal -6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.229 - delta_h 0 kcal + log_k -0.656 + delta_h 11.715 kcal + -analytical -9.16 0.0285 +U+4 + 2 H2O = U(OH)2+2 + 2 H+ + log_k -2.27 + delta_h 17.73 kcal +U+4 + 3 H2O = U(OH)3+ + 3 H+ + log_k -4.935 + delta_h 22.645 kcal +U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.498 + delta_h 24.76 kcal +U+4 + 5 H2O = U(OH)5- + 5 H+ + log_k -13.12 + delta_h 27.575 kcal +6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ + log_k -17.229 + delta_h 0 kcal U+4 + F- = UF+3 - log_k 8.659 - delta_h 5.05 kcal -U+4 + 2F- = UF2+2 - log_k 14.457 - delta_h 7.2 kcal -U+4 + 3F- = UF3+ - log_k 19.115 - delta_h 7.15 kcal -U+4 + 4F- = UF4 - log_k 23.64 - delta_h 4.6 kcal -U+4 + 5F- = UF5- - log_k 25.238 - delta_h 4.85 kcal -U+4 + 6F- = UF6-2 - log_k 27.718 - delta_h 3.3 kcal + log_k 8.659 + delta_h 5.05 kcal +U+4 + 2 F- = UF2+2 + log_k 14.457 + delta_h 7.2 kcal +U+4 + 3 F- = UF3+ + log_k 19.115 + delta_h 7.15 kcal +U+4 + 4 F- = UF4 + log_k 23.64 + delta_h 4.6 kcal +U+4 + 5 F- = UF5- + log_k 25.238 + delta_h 4.85 kcal +U+4 + 6 F- = UF6-2 + log_k 27.718 + delta_h 3.3 kcal U+4 + Cl- = UCl+3 - log_k 1.338 - delta_h 9.933 kcal + log_k 1.338 + delta_h 9.933 kcal U+4 + SO4-2 = USO4+2 - log_k 5.461 - delta_h 3.7 kcal -U+4 + 2SO4-2 = U(SO4)2 - log_k 9.749 - delta_h 7.6 kcal + log_k 5.461 + delta_h 3.7 kcal +U+4 + 2 SO4-2 = U(SO4)2 + log_k 9.749 + delta_h 7.6 kcal U+4 + PO4-3 + H+ = UHPO4+2 - log_k 24.443 - delta_h 7.5 kcal -U+4 + 2PO4-3 + 2H+ = U(HPO4)2 - log_k 46.833 - delta_h 1.7 kcal -U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 - log_k 67.564 - delta_h -7.8 kcal -U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 - log_k 88.483 - delta_h -26.5 kcal + log_k 24.443 + delta_h 7.5 kcal +U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2 + log_k 46.833 + delta_h 1.7 kcal +U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2 + log_k 67.564 + delta_h -7.8 kcal +U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4 + log_k 88.483 + delta_h -26.5 kcal UO2+2 + H2O = UO2OH+ + H+ - log_k -5.09 - delta_h 10.216 kcal -2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.645 - delta_h 10.23 kcal -3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.593 - delta_h 25.075 kcal + log_k -5.09 + delta_h 10.216 kcal +2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + log_k -5.645 + delta_h 10.23 kcal +3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ + log_k -15.593 + delta_h 25.075 kcal UO2+2 + CO3-2 = UO2CO3 - log_k 10.071 - delta_h 0.84 kcal - -analytical -9.56 0.03434 2809.0 -UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 17.008 - delta_h 3.48 kcal - -analytical 14.14 0.0096 -UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.384 - delta_h -8.78 kcal + log_k 10.071 + delta_h 0.84 kcal + -analytical -9.56 0.03434 2809 +UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 17.008 + delta_h 3.48 kcal + -analytical 14.14 0.0096 +UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.384 + delta_h -8.78 kcal UO2+2 + F- = UO2F+ - log_k 5.105 - delta_h -0.45 kcal -UO2+2 + 2F- = UO2F2 - log_k 8.92 - delta_h -0.9 kcal -UO2+2 + 3F- = UO2F3- - log_k 11.364 - delta_h -0.85 kcal -UO2+2 + 4F- = UO2F4-2 - log_k 12.607 - delta_h -1.1 kcal + log_k 5.105 + delta_h -0.45 kcal +UO2+2 + 2 F- = UO2F2 + log_k 8.92 + delta_h -0.9 kcal +UO2+2 + 3 F- = UO2F3- + log_k 11.364 + delta_h -0.85 kcal +UO2+2 + 4 F- = UO2F4-2 + log_k 12.607 + delta_h -1.1 kcal UO2+2 + Cl- = UO2Cl+ - log_k 0.22 - delta_h 1.233 kcal + log_k 0.22 + delta_h 1.233 kcal UO2+2 + SO4-2 = UO2SO4 - log_k 2.709 - delta_h 5.1 kcal -# Minteq a_e has more constants than phreeqc, can not use + log_k 2.709 + delta_h 5.1 kcal +# Minteq a_e has more constants than phreeqc, can not use # -analytical 11.384 -0.07088 0.0 0.0 1.40277E-4 -UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.183 - delta_h 6.1 kcal -# Minteq a_e has more constants than phreeqc, can not use +UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.183 + delta_h 6.1 kcal +# Minteq a_e has more constants than phreeqc, can not use # -analytical 12.130 -0.068297 0.0 0.0 1.3987E-04 UO2+2 + PO4-3 + H+ = UO2HPO4 - log_k 20.814 - delta_h -2.1 kcal -UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 42.988 + log_k 20.814 + delta_h -2.1 kcal +UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 + log_k 42.988 delta_h -11.399 kcal -UO2+2 + PO4-3 + 2H+ = UO2H2PO4+ - log_k 22.643 - delta_h -3.7 kcal -UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.7 - delta_h -16.5 kcal -UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 - delta_h -28.6 kcal +UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+ + log_k 22.643 + delta_h -3.7 kcal +UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 + log_k 44.7 + delta_h -16.5 kcal +UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -28.6 kcal UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ - log_k -2.4 - delta_h 0 kcal -HS- = S2-2 + H+ - log_k -14.528 - delta_h 11.4 kcal + log_k -2.4 + delta_h 0 kcal +HS- = S2-2 + H+ + log_k -14.528 + delta_h 11.4 kcal -no_check -mass_balance S(-2)2 -HS- = S3-2 + H+ - log_k -13.282 - delta_h 10.4 kcal +HS- = S3-2 + H+ + log_k -13.282 + delta_h 10.4 kcal -no_check -mass_balance S(-2)3 -HS- = S4-2 + H+ - log_k -9.829 - delta_h 9.7 kcal +HS- = S4-2 + H+ + log_k -9.829 + delta_h 9.7 kcal -no_check -mass_balance S(-2)4 -HS- = S5-2 + H+ - log_k -9.595 - delta_h 9.3 kcal +HS- = S5-2 + H+ + log_k -9.595 + delta_h 9.3 kcal -no_check -mass_balance S(-2)5 -HS- = S6-2 + H+ - log_k -9.881 - delta_h 0 kcal +HS- = S6-2 + H+ + log_k -9.881 + delta_h 0 kcal -no_check -mass_balance S(-2)6 V+2 + H2O = VOH+ + H+ - log_k -5.64 - delta_h 0 kcal + log_k -5.64 + delta_h 0 kcal V+3 + H2O = VOH+2 + H+ - log_k -2.3 - delta_h 9.35 kcal -V+3 + 2H2O = V(OH)2+ + 2H+ - log_k -5.83 - delta_h 0 kcal -V+3 + 3H2O = V(OH)3 + 3H+ - log_k -11.02 - delta_h 0 kcal + log_k -2.3 + delta_h 9.35 kcal +V+3 + 2 H2O = V(OH)2+ + 2 H+ + log_k -5.83 + delta_h 0 kcal +V+3 + 3 H2O = V(OH)3 + 3 H+ + log_k -11.02 + delta_h 0 kcal V+3 + SO4-2 = VSO4+ - log_k 1.44 - delta_h 0 kcal -2V+3 + 3H2O = V2(OH)3+3 + 3H+ - log_k -7.5 - delta_h 0 kcal -2V+3 + 2H2O = V2(OH)2+4 + 2H+ - log_k -3.75 - delta_h 0 kcal -VO+2 + 2H2O = V(OH)3+ + H+ - log_k -5.67 - delta_h 0 kcal -2VO+2 + 2H2O = H2V2O4+2 + 2H+ - log_k -6.44 - delta_h 0 kcal + log_k 1.44 + delta_h 0 kcal +2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+ + log_k -7.5 + delta_h 0 kcal +2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ + log_k -3.75 + delta_h 0 kcal +VO+2 + 2 H2O = V(OH)3+ + H+ + log_k -5.67 + delta_h 0 kcal +2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+ + log_k -6.44 + delta_h 0 kcal VO+2 + F- = VOF+ - log_k 3.34 - delta_h 1.9 kcal -VO+2 + 2F- = VOF2 - log_k 5.74 - delta_h 3.5 kcal -VO+2 + 3F- = VOF3- - log_k 7.3 - delta_h 4.9 kcal -VO+2 + 4F- = VOF4-2 - log_k 8.11 - delta_h 6.4 kcal + log_k 3.34 + delta_h 1.9 kcal +VO+2 + 2 F- = VOF2 + log_k 5.74 + delta_h 3.5 kcal +VO+2 + 3 F- = VOF3- + log_k 7.3 + delta_h 4.9 kcal +VO+2 + 4 F- = VOF4-2 + log_k 8.11 + delta_h 6.4 kcal VO+2 + SO4-2 = VOSO4 - log_k 2.45 - delta_h 3.72 kcal + log_k 2.45 + delta_h 3.72 kcal VO+2 + Cl- = VOCl+ - log_k 0.02 - delta_h 0 kcal -VO2+ + 2H2O = H3VO4 + H+ - log_k -3.3 - delta_h 10.63 kcal -VO2+ + 2H2O = H2VO4- + 2H+ - log_k -7.09 - delta_h 11.33 kcal -VO2+ + 2H2O = HVO4-2 + 3H+ - log_k -15.15 - delta_h 14.93 kcal -VO2+ + 2H2O = VO4-3 + 4H+ - log_k -28.4 - delta_h 19.53 kcal -2VO2+ + 3H2O = V2O7-4 + 6H+ - log_k -29.08 - delta_h 0 kcal -2VO2+ + 3H2O = HV2O7-3 + 5H+ - log_k -16.32 - delta_h 0 kcal -2VO2+ + 3H2O = H3V2O7- + 3H+ - log_k -3.79 - delta_h 0 kcal -3VO2+ + 3H2O = V3O9-3 + 6H+ - log_k -15.88 - delta_h 0 kcal -4VO2+ + 4H2O = V4O12-4 + 8H+ - log_k -20.79 - delta_h 0 kcal -10VO2+ + 8H2O = V10O28-6 + 16H+ - log_k -17.53 - delta_h 0 kcal -10VO2+ + 8H2O = HV10O28-5 + 15H+ - log_k -11.35 - delta_h 21.52 kcal -10VO2+ + 8H2O = H2V10O28-4 + 14H+ - log_k -7.71 - delta_h 0 kcal + log_k 0.02 + delta_h 0 kcal +VO2+ + 2 H2O = H3VO4 + H+ + log_k -3.3 + delta_h 10.63 kcal +VO2+ + 2 H2O = H2VO4- + 2 H+ + log_k -7.09 + delta_h 11.33 kcal +VO2+ + 2 H2O = HVO4-2 + 3 H+ + log_k -15.15 + delta_h 14.93 kcal +VO2+ + 2 H2O = VO4-3 + 4 H+ + log_k -28.4 + delta_h 19.53 kcal +2 VO2+ + 3 H2O = V2O7-4 + 6 H+ + log_k -29.08 + delta_h 0 kcal +2 VO2+ + 3 H2O = HV2O7-3 + 5 H+ + log_k -16.32 + delta_h 0 kcal +2 VO2+ + 3 H2O = H3V2O7- + 3 H+ + log_k -3.79 + delta_h 0 kcal +3 VO2+ + 3 H2O = V3O9-3 + 6 H+ + log_k -15.88 + delta_h 0 kcal +4 VO2+ + 4 H2O = V4O12-4 + 8 H+ + log_k -20.79 + delta_h 0 kcal +10 VO2+ + 8 H2O = V10O28-6 + 16 H+ + log_k -17.53 + delta_h 0 kcal +10 VO2+ + 8 H2O = HV10O28-5 + 15 H+ + log_k -11.35 + delta_h 21.52 kcal +10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+ + log_k -7.71 + delta_h 0 kcal VO2+ + F- = VO2F - log_k 3.12 - delta_h 0 kcal -VO2+ + 2F- = VO2F2- - log_k 5.67 - delta_h 0 kcal -VO2+ + 3F- = VO2F3-2 - log_k 6.97 - delta_h 0 kcal -VO2+ + 4F- = VO2F4-3 - log_k 7.07 - delta_h 0 kcal + log_k 3.12 + delta_h 0 kcal +VO2+ + 2 F- = VO2F2- + log_k 5.67 + delta_h 0 kcal +VO2+ + 3 F- = VO2F3-2 + log_k 6.97 + delta_h 0 kcal +VO2+ + 4 F- = VO2F4-3 + log_k 7.07 + delta_h 0 kcal VO2+ + SO4-2 = VO2SO4- - log_k 1.71 - delta_h 0 kcal + log_k 1.71 + delta_h 0 kcal VO2+ + NO3- = VO2NO3 - log_k -0.43 - delta_h 0 kcal + log_k -0.43 + delta_h 0 kcal Tl+ + H2O = TlOH + H+ - log_k -13.1717 - delta_h 13.935 kcal + log_k -13.1717 + delta_h 13.935 kcal Tl+ + F- = TlF - log_k -0.4251 - delta_h 0 kcal + log_k -0.4251 + delta_h 0 kcal Tl+ + Cl- = TlCl - log_k 0.6824 - delta_h -1.147 kcal -Tl+ + 2Cl- = TlCl2- - log_k 0.2434 - delta_h 0 kcal + log_k 0.6824 + delta_h -1.147 kcal +Tl+ + 2 Cl- = TlCl2- + log_k 0.2434 + delta_h 0 kcal Tl+ + Br- = TlBr - log_k 0.9477 - delta_h -2.461 kcal -Tl+ + 2Br- = TlBr2- - log_k 0.9719 - delta_h 2.998 kcal + log_k 0.9477 + delta_h -2.461 kcal +Tl+ + 2 Br- = TlBr2- + log_k 0.9719 + delta_h 2.998 kcal Tl+ + Br- + Cl- = TlBrCl- - log_k 0.8165 - delta_h 0 kcal + log_k 0.8165 + delta_h 0 kcal Tl+ + I- = TlI - log_k 1.4279 - delta_h 0 kcal -Tl+ + 2I- = TlI2- - log_k 1.8588 - delta_h 0 kcal + log_k 1.4279 + delta_h 0 kcal +Tl+ + 2 I- = TlI2- + log_k 1.8588 + delta_h 0 kcal Tl+ + I- + Br- = TlIBr- - log_k 2.185 - delta_h 0 kcal + log_k 2.185 + delta_h 0 kcal Tl+ + SO4-2 = TlSO4- - log_k 1.3853 - delta_h -0.22 kcal + log_k 1.3853 + delta_h -0.22 kcal Tl+ + NO3- = TlNO3 - log_k 0.3665 - delta_h -0.65 kcal + log_k 0.3665 + delta_h -0.65 kcal Tl+ + NO2- = TlNO2 - log_k 0.9969 - delta_h 0 kcal + log_k 0.9969 + delta_h 0 kcal Tl+ + HS- = TlHS - log_k 1.8178 - delta_h 0 kcal -2Tl+ + HS- = Tl2HS+ - log_k 7.6979 - delta_h 0 kcal -2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ - log_k 1.0044 - delta_h 0 kcal -2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ - log_k -11.0681 - delta_h 0 kcal -Tl(OH)3 + 3H+ = Tl+3 + 3H2O - log_k 4.7424 - delta_h 0 kcal -Tl(OH)3 + 2H+ = TlOH+2 + 2H2O - log_k 3.577 - delta_h 0 kcal + log_k 1.8178 + delta_h 0 kcal +2 Tl+ + HS- = Tl2HS+ + log_k 7.6979 + delta_h 0 kcal +2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+ + log_k 1.0044 + delta_h 0 kcal +2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+ + log_k -11.0681 + delta_h 0 kcal +Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O + log_k 4.7424 + delta_h 0 kcal +Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O + log_k 3.577 + delta_h 0 kcal Tl(OH)3 + H+ = Tl(OH)2+ + H2O - log_k 2.1183 - delta_h 0 kcal + log_k 2.1183 + delta_h 0 kcal Tl(OH)3 + H2O = Tl(OH)4- + H+ - log_k -10.2545 - delta_h 0 kcal -Tl(OH)3 + Cl- + 3H+ = TlCl+2 + 3H2O - log_k 12.2342 - delta_h 0 kcal -Tl(OH)3 + 2Cl- + 3H+ = TlCl2+ + 3H2O - log_k 18.0402 - delta_h 0 kcal -Tl(OH)3 + 3Cl- + 3H+ = TlCl3 + 3H2O - log_k 21.4273 - delta_h 0 kcal -Tl(OH)3 + 4Cl- + 3H+ = TlCl4- + 3H2O - log_k 24.2281 - delta_h 0 kcal -Tl(OH)3 + Br- + 3H+ = TlBr+2 + 3H2O - log_k 14.2221 - delta_h 0 kcal -Tl(OH)3 + 2Br- + 3H+ = TlBr2+ + 3H2O - log_k 21.5761 - delta_h 0 kcal -Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O - log_k 27.0244 - delta_h 0 kcal -Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O - log_k 31.1533 - delta_h 0 kcal -Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O - log_k 34.7596 - delta_h 0 kcal -Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O - log_k 7.0073 - delta_h 0 kcal -Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O - log_k 10.629 - delta_h 0 kcal + log_k -10.2545 + delta_h 0 kcal +Tl(OH)3 + Cl- + 3 H+ = TlCl+2 + 3 H2O + log_k 12.2342 + delta_h 0 kcal +Tl(OH)3 + 2 Cl- + 3 H+ = TlCl2+ + 3 H2O + log_k 18.0402 + delta_h 0 kcal +Tl(OH)3 + 3 Cl- + 3 H+ = TlCl3 + 3 H2O + log_k 21.4273 + delta_h 0 kcal +Tl(OH)3 + 4 Cl- + 3 H+ = TlCl4- + 3 H2O + log_k 24.2281 + delta_h 0 kcal +Tl(OH)3 + Br- + 3 H+ = TlBr+2 + 3 H2O + log_k 14.2221 + delta_h 0 kcal +Tl(OH)3 + 2 Br- + 3 H+ = TlBr2+ + 3 H2O + log_k 21.5761 + delta_h 0 kcal +Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O + log_k 27.0244 + delta_h 0 kcal +Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O + log_k 31.1533 + delta_h 0 kcal +Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O + log_k 34.7596 + delta_h 0 kcal +Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O + log_k 7.0073 + delta_h 0 kcal +Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O + log_k 10.629 + delta_h 0 kcal HSe- = Se-2 + H+ - log_k -14.9529 - delta_h 11.5 kcal + log_k -14.9529 + delta_h 11.5 kcal HSe- + H+ = H2Se - log_k 3.8115 - delta_h 0.8 kcal + log_k 3.8115 + delta_h 0.8 kcal HSe- + Mn+2 = MnSe + H+ - log_k -6.7435 - delta_h 0 kcal -HSe- + 2Ag+ = Ag2Se + H+ - log_k 34.0677 - delta_h 0 kcal -2HSe- + Ag+ + H2O = AgOH(Se)2-4 + 3H+ - log_k -18.6237 - delta_h 0 kcal + log_k -6.7435 + delta_h 0 kcal +HSe- + 2 Ag+ = Ag2Se + H+ + log_k 34.0677 + delta_h 0 kcal +2 HSe- + Ag+ + H2O = AgOH(Se)2-4 + 3 H+ + log_k -18.6237 + delta_h 0 kcal HSeO3- = SeO3-2 + H+ - log_k -8.48 - delta_h 1.28 kcal + log_k -8.48 + delta_h 1.28 kcal HSeO3- + H+ = H2SeO3 - log_k 2.65 - delta_h 1.69 kcal + log_k 2.65 + delta_h 1.69 kcal HSeO3- + Fe+3 = FeHSeO3+2 - log_k 3.61 - delta_h 0 kcal + log_k 3.61 + delta_h 0 kcal HSeO3- + Ag+ = AgSeO3- + H+ - log_k -5.5985 - delta_h 0 kcal -2HSeO3- + Ag+ = Ag(SeO3)2-3 + 2H+ - log_k -13.2 - delta_h 0 kcal -2HSeO3- + Cd+2 = Cd(SeO3)2-2 + 2H+ - log_k -11.189 - delta_h 0 kcal + log_k -5.5985 + delta_h 0 kcal +2 HSeO3- + Ag+ = Ag(SeO3)2-3 + 2 H+ + log_k -13.2 + delta_h 0 kcal +2 HSeO3- + Cd+2 = Cd(SeO3)2-2 + 2 H+ + log_k -11.189 + delta_h 0 kcal SeO4-2 + H+ = HSeO4- - log_k 1.9058 - delta_h 4.2 kcal + log_k 1.9058 + delta_h 4.2 kcal SeO4-2 + Mn+2 = MnSeO4 - log_k 2.4188 - delta_h 3.46 kcal + log_k 2.4188 + delta_h 3.46 kcal SeO4-2 + Ni+2 = NiSeO4 - log_k 2.6387 - delta_h 3.5 kcal + log_k 2.6387 + delta_h 3.5 kcal SeO4-2 + Cd+2 = CdSeO4 - log_k 2.2415 - delta_h 0 kcal + log_k 2.2415 + delta_h 0 kcal SeO4-2 + Zn+2 = ZnSeO4 - log_k 2.2019 - delta_h 0 kcal -2SeO4-2 + Zn+2 = Zn(SeO4)2-2 - log_k -0.0704 - delta_h 0 kcal -Hg(OH)2 + 2H+ = Hg+2 + 2H2O - log_k 6.097 - delta_h -11.06 kcal -Hg(OH)2 + Br- + 2H+ = HgBr+ + 2H2O - log_k 15.8347 - delta_h 0 kcal -Hg(OH)2 + 2Br- + 2H+ = HgBr2 + 2H2O - log_k 23.6065 + log_k 2.2019 + delta_h 0 kcal +2 SeO4-2 + Zn+2 = Zn(SeO4)2-2 + log_k -0.0704 + delta_h 0 kcal +Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O + log_k 6.097 + delta_h -11.06 kcal +Hg(OH)2 + Br- + 2 H+ = HgBr+ + 2 H2O + log_k 15.8347 + delta_h 0 kcal +Hg(OH)2 + 2 Br- + 2 H+ = HgBr2 + 2 H2O + log_k 23.6065 delta_h -30.832 kcal -Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O - log_k 25.7857 - delta_h 0 kcal -Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O - log_k 27.0633 - delta_h 0 kcal -Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O - log_k 22.0145 - delta_h 0 kcal -Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O - log_k 27.1212 - delta_h 0 kcal -Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O - log_k 34.2135 - delta_h 0 kcal -Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O - log_k 32.3994 - delta_h 0 kcal -Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O - log_k 30.1528 - delta_h 0 kcal +Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O + log_k 25.7857 + delta_h 0 kcal +Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O + log_k 27.0633 + delta_h 0 kcal +Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O + log_k 22.0145 + delta_h 0 kcal +Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O + log_k 27.1212 + delta_h 0 kcal +Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O + log_k 34.2135 + delta_h 0 kcal +Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O + log_k 32.3994 + delta_h 0 kcal +Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O + log_k 30.1528 + delta_h 0 kcal Hg(OH)2 + Br- + H+ = HgBrOH + H2O - log_k 11.598 - delta_h 0 kcal -Hg(OH)2 + Cl- + 2H+ = HgCl+ + 2H2O - log_k 12.85 - delta_h 0 kcal -Hg(OH)2 + 2Cl- + 2H+ = HgCl2 + 2H2O - log_k 19.2203 - delta_h 0 kcal -Hg(OH)2 + 3Cl- + 2H+ = HgCl3- + 2H2O - log_k 20.1226 - delta_h 0 kcal -Hg(OH)2 + 4Cl- + 2H+ = HgCl4-2 + 2H2O - log_k 20.5338 - delta_h 0 kcal -Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O - log_k 25.3532 - delta_h 0 kcal + log_k 11.598 + delta_h 0 kcal +Hg(OH)2 + Cl- + 2 H+ = HgCl+ + 2 H2O + log_k 12.85 + delta_h 0 kcal +Hg(OH)2 + 2 Cl- + 2 H+ = HgCl2 + 2 H2O + log_k 19.2203 + delta_h 0 kcal +Hg(OH)2 + 3 Cl- + 2 H+ = HgCl3- + 2 H2O + log_k 20.1226 + delta_h 0 kcal +Hg(OH)2 + 4 Cl- + 2 H+ = HgCl4-2 + 2 H2O + log_k 20.5338 + delta_h 0 kcal +Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O + log_k 25.3532 + delta_h 0 kcal Hg(OH)2 + Cl- + H+ = HgClOH + H2O - log_k 9.317 + log_k 9.317 delta_h -12.482 kcal -Hg(OH)2 + F- + 2H+ = HgF+ + 2H2O - log_k 8.0848 - delta_h 0 kcal -Hg(OH)2 + I- + 2H+ = HgI+ + 2H2O - log_k 18.8949 - delta_h 0 kcal -Hg(OH)2 + 2I- + 2H+ = HgI2 + 2H2O - log_k 30.1081 +Hg(OH)2 + F- + 2 H+ = HgF+ + 2 H2O + log_k 8.0848 + delta_h 0 kcal +Hg(OH)2 + I- + 2 H+ = HgI+ + 2 H2O + log_k 18.8949 + delta_h 0 kcal +Hg(OH)2 + 2 I- + 2 H+ = HgI2 + 2 H2O + log_k 30.1081 delta_h -44.522 kcal -Hg(OH)2 + 3I- + 2H+ = HgI3- + 2H2O - log_k 33.7935 +Hg(OH)2 + 3 I- + 2 H+ = HgI3- + 2 H2O + log_k 33.7935 delta_h -47.943 kcal -Hg(OH)2 + 4I- + 2H+ = HgI4-2 + 2H2O - log_k 35.7858 - delta_h 0 kcal -Hg(OH)2 + NH4+ + H+ = HgNH3+2 + 2H2O - log_k 5.6139 - delta_h 0 kcal -Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O - log_k 5.0341 - delta_h 0 kcal -Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + H+ + 2H2O - log_k -3.2493 - delta_h 0 kcal -Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H+ + 2H2O - log_k -11.7307 - delta_h 0 kcal -Hg(OH)2 + NO3- + 2H+ = HgNO3+ + 2H2O - log_k 6.4503 - delta_h 0 kcal -Hg(OH)2 + 2NO3- + 2H+ = Hg(NO3)2 + 2H2O - log_k 4.7791 - delta_h 0 kcal +Hg(OH)2 + 4 I- + 2 H+ = HgI4-2 + 2 H2O + log_k 35.7858 + delta_h 0 kcal +Hg(OH)2 + NH4+ + H+ = HgNH3+2 + 2 H2O + log_k 5.6139 + delta_h 0 kcal +Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O + log_k 5.0341 + delta_h 0 kcal +Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + H+ + 2 H2O + log_k -3.2493 + delta_h 0 kcal +Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H+ + 2 H2O + log_k -11.7307 + delta_h 0 kcal +Hg(OH)2 + NO3- + 2 H+ = HgNO3+ + 2 H2O + log_k 6.4503 + delta_h 0 kcal +Hg(OH)2 + 2 NO3- + 2 H+ = Hg(NO3)2 + 2 H2O + log_k 4.7791 + delta_h 0 kcal Hg(OH)2 + H+ = HgOH+ + H2O - log_k 2.6974 - delta_h 0 kcal + log_k 2.6974 + delta_h 0 kcal Hg(OH)2 + H2O = Hg(OH)3- + H+ - log_k -15.0042 - delta_h 0 kcal -Hg(OH)2 + 2HS- = HgS2-2 + 2H2O - log_k 31.2398 - delta_h 0 kcal -Hg(OH)2 + 2HS- + 2H+ = Hg(HS)2 + 2H2O - log_k 43.8178 - delta_h 0 kcal -Hg(OH)2 + SO4-2 + 2H+ = HgSO4 + 2H2O - log_k 7.4911 - delta_h 0 kcal -Cr(OH)2+ + 2H+ = Cr+3 + 2H2O - log_k 9.62 - delta_h -20.14 kcal + log_k -15.0042 + delta_h 0 kcal +Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O + log_k 31.2398 + delta_h 0 kcal +Hg(OH)2 + 2 HS- + 2 H+ = Hg(HS)2 + 2 H2O + log_k 43.8178 + delta_h 0 kcal +Hg(OH)2 + SO4-2 + 2 H+ = HgSO4 + 2 H2O + log_k 7.4911 + delta_h 0 kcal +Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O + log_k 9.62 + delta_h -20.14 kcal Cr(OH)2+ + H+ = Cr(OH)+2 + H2O - log_k 5.62 - delta_h 0 kcal + log_k 5.62 + delta_h 0 kcal Cr(OH)2+ + H2O = Cr(OH)3 + H+ - log_k -7.13 - delta_h 0 kcal -Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ - log_k -18.15 - delta_h 0 kcal -Cr(OH)2+ = CrO2- + 2H+ - log_k -17.7456 - delta_h 0 kcal -Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O - log_k 7.5519 + log_k -7.13 + delta_h 0 kcal +Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+ + log_k -18.15 + delta_h 0 kcal +Cr(OH)2+ = CrO2- + 2 H+ + log_k -17.7456 + delta_h 0 kcal +Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O + log_k 7.5519 delta_h -11.211 kcal -Cr(OH)2+ + Cl- + 2H+ = CrCl+2 + 2H2O - log_k 9.3683 +Cr(OH)2+ + Cl- + 2 H+ = CrCl+2 + 2 H2O + log_k 9.3683 delta_h -13.847 kcal -Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O - log_k 8.658 - delta_h -9.374 kcal -Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O - log_k 2.9627 - delta_h 0 kcal -Cr(OH)2+ + F- + 2H+ = CrF+2 + 2H2O - log_k 14.5424 +Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O + log_k 8.658 + delta_h -9.374 kcal +Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O + log_k 2.9627 + delta_h 0 kcal +Cr(OH)2+ + F- + 2 H+ = CrF+2 + 2 H2O + log_k 14.5424 delta_h -16.789 kcal -Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O - log_k 4.8289 - delta_h 0 kcal -Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 4H+ + 2H2O - log_k -32.5709 - delta_h 0 kcal -Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O - log_k -30.2759 - delta_h 0 kcal -Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+ - log_k -29.8574 - delta_h 0 kcal +Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O + log_k 4.8289 + delta_h 0 kcal +Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 4 H+ + 2 H2O + log_k -32.5709 + delta_h 0 kcal +Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O + log_k -30.2759 + delta_h 0 kcal +Cr(OH)2+ + 4 NH4+ = Cr(NH3)4(OH)2+ + 4 H+ + log_k -29.8574 + delta_h 0 kcal # Don't know difference with previous species # MINTEQ had "CCrNH3)4OH2" for one and "TCrNH3)4OH2" # Equations were the same. @@ -1836,364 +1840,364 @@ Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+ #Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+ # log_k -30.5537 # delta_h 0 kcal -Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ - log_k -31.7932 - delta_h 0 kcal -Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O - log_k -31.887 - delta_h 0 kcal -Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O - log_k -32.008 - delta_h 0 kcal -Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O - log_k 8.2094 - delta_h -15.64 kcal -Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O - log_k 31.9068 - delta_h 0 kcal -Cr(OH)2+ + SO4-2 + 2H+ = CrSO4+ + 2H2O - log_k 10.9654 - delta_h -12.62 kcal +Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+ + log_k -31.7932 + delta_h 0 kcal +Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O + log_k -31.887 + delta_h 0 kcal +Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O + log_k -32.008 + delta_h 0 kcal +Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O + log_k 8.2094 + delta_h -15.64 kcal +Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O + log_k 31.9068 + delta_h 0 kcal +Cr(OH)2+ + SO4-2 + 2 H+ = CrSO4+ + 2 H2O + log_k 10.9654 + delta_h -12.62 kcal Cr(OH)2+ + SO4-2 + H+ = CrOHSO4 + H2O - log_k 8.2754 - delta_h 0 kcal -2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O - log_k 14.5278 - delta_h 0 kcal + log_k 8.2754 + delta_h 0 kcal +2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O + log_k 14.5278 + delta_h 0 kcal # Not sure about these two species # One was "Cr2OH2SO4)S" other was "Cr2OH2SO42" # Equation was the same #2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O # log_k 17.9288 # delta_h 0 kcal -2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O - log_k 16.155 - delta_h 0 kcal +2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O + log_k 16.155 + delta_h 0 kcal CrO4-2 + H+ = HCrO4- - log_k 6.5089 - delta_h 0.9 kcal -CrO4-2 + 2H+ = H2CrO4 - log_k 5.6513 - delta_h 0 kcal -2CrO4-2 + 2H+ = Cr2O7-2 + H2O - log_k 14.5571 - delta_h -2.995 kcal -CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O - log_k 7.3086 - delta_h 0 kcal -CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O - log_k 29.3634 - delta_h 0 kcal -CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O - log_k 26.6806 - delta_h 0 kcal -CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O - log_k 8.9937 - delta_h 0 kcal + log_k 6.5089 + delta_h 0.9 kcal +CrO4-2 + 2 H+ = H2CrO4 + log_k 5.6513 + delta_h 0 kcal +2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O + log_k 14.5571 + delta_h -2.995 kcal +CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O + log_k 7.3086 + delta_h 0 kcal +CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O + log_k 29.3634 + delta_h 0 kcal +CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O + log_k 26.6806 + delta_h 0 kcal +CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O + log_k 8.9937 + delta_h 0 kcal CrO4-2 + Na+ = NaCrO4- - log_k 0.6963 - delta_h 0 kcal + log_k 0.6963 + delta_h 0 kcal CrO4-2 + K+ = KCrO4- - log_k 0.799 - delta_h 0 kcal -Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- - log_k 55.4356 - delta_h -69.68 kcal -Ca+2 + H+ + Fe+2 + 6Cyanide- + e- = CaHFe(Cyanide)6-2 - log_k 52.7097 - delta_h -82 kcal -K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 - log_k 48.1204 - delta_h -84 kcal -2K+ + Fe+2 + 6Cyanide- = K2Fe(Cyanide)6-2 - log_k 48.978 - delta_h -77.3 kcal -K+ + H+ + Fe+2 + 6Cyanide- = KHFe(Cyanide)6-2 - log_k 51.4702 - delta_h -78.1 kcal -2Li+ + Fe+2 + 6Cyanide- = Li2Fe(Cyanide)6-2 - log_k 48.5338 + log_k 0.799 + delta_h 0 kcal +Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6- + log_k 55.4356 + delta_h -69.68 kcal +Ca+2 + H+ + Fe+2 + 6 Cyanide- + e- = CaHFe(Cyanide)6-2 + log_k 52.7097 + delta_h -82 kcal +K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3 + log_k 48.1204 + delta_h -84 kcal +2 K+ + Fe+2 + 6 Cyanide- = K2Fe(Cyanide)6-2 + log_k 48.978 + delta_h -77.3 kcal +K+ + H+ + Fe+2 + 6 Cyanide- = KHFe(Cyanide)6-2 + log_k 51.4702 + delta_h -78.1 kcal +2 Li+ + Fe+2 + 6 Cyanide- = Li2Fe(Cyanide)6-2 + log_k 48.5338 delta_h -83.498 kcal -Li+ + H+ + Fe+2 + 6Cyanide- = LiHFe(Cyanide)6-2 - log_k 51.2188 +Li+ + H+ + Fe+2 + 6 Cyanide- = LiHFe(Cyanide)6-2 + log_k 51.2188 delta_h -80.999 kcal -NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 - log_k 48.0684 - delta_h -84.5 kcal -NH4+ + H+ + Fe+2 + 6Cyanide- = NH5Fe(Cyanide)6-2 - log_k 51.4035 - delta_h -83.9 kcal -Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 - log_k 47.9885 - delta_h -84.9 kcal -2Na+ + Fe+2 + 6Cyanide- = Na2Fe(Cyanide)6-2 - log_k 48.7435 - delta_h -85 kcal -Na+ + H+ + Fe+2 + 6Cyanide- = NaHFe(Cyanide)6-2 - log_k 51.4335 - delta_h -85.6 kcal -2NH4+ + Fe+2 + 6Cyanide- = (NH4)2FeCyanide6-2 - log_k 48.8666 - delta_h -83 kcal +NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3 + log_k 48.0684 + delta_h -84.5 kcal +NH4+ + H+ + Fe+2 + 6 Cyanide- = NH5Fe(Cyanide)6-2 + log_k 51.4035 + delta_h -83.9 kcal +Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3 + log_k 47.9885 + delta_h -84.9 kcal +2 Na+ + Fe+2 + 6 Cyanide- = Na2Fe(Cyanide)6-2 + log_k 48.7435 + delta_h -85 kcal +Na+ + H+ + Fe+2 + 6 Cyanide- = NaHFe(Cyanide)6-2 + log_k 51.4335 + delta_h -85.6 kcal +2 NH4+ + Fe+2 + 6 Cyanide- = (NH4)2FeCyanide6-2 + log_k 48.8666 + delta_h -83 kcal Cyanide- + Ag+ + H2O = Ag(Cyanide)OH- + H+ - log_k -0.56 - delta_h 0 kcal -2Cyanide- + Ag+ = Ag(Cyanide)2- - log_k 20.3814 + log_k -0.56 + delta_h 0 kcal +2 Cyanide- + Ag+ = Ag(Cyanide)2- + log_k 20.3814 delta_h -32.675 kcal -6Cyanide- + 2K+ + 2H+ + Fe+2 = K2H2Fe(Cyanide)6 - log_k 52.3058 - delta_h -85.86 kcal -6Cyanide- + Ca+2 + Fe+3 = CaFe(Cyanide)6- - log_k 55.473 - delta_h -69.5 kcal -6Cyanide- + Ca+2 + Fe+2 = CaFe(Cyanide)6-2 - log_k 49.6898 - delta_h -83.1 kcal -6Cyanide- + 2Ca+2 + Fe+2 = Ca2Fe(Cyanide)6 - log_k 50.9952 - delta_h -83.7 kcal +6 Cyanide- + 2 K+ + 2 H+ + Fe+2 = K2H2Fe(Cyanide)6 + log_k 52.3058 + delta_h -85.86 kcal +6 Cyanide- + Ca+2 + Fe+3 = CaFe(Cyanide)6- + log_k 55.473 + delta_h -69.5 kcal +6 Cyanide- + Ca+2 + Fe+2 = CaFe(Cyanide)6-2 + log_k 49.6898 + delta_h -83.1 kcal +6 Cyanide- + 2 Ca+2 + Fe+2 = Ca2Fe(Cyanide)6 + log_k 50.9952 + delta_h -83.7 kcal Cyanide- + Cd+2 = CdCyanide+ - log_k 5.32 - delta_h 0 kcal -2Cyanide- + Cd+2 = Cd(Cyanide)2 - log_k 10.3703 - delta_h -13 kcal -3Cyanide- + Cd+2 = Cd(Cyanide)3- - log_k 14.8341 - delta_h -21.6 kcal -4Cyanide- + Cd+2 = Cd(Cyanide)4-2 - log_k 18.2938 - delta_h -23.56 kcal -4Cyanide- + Cu+ = Cu(Cyanide)4-3 - log_k 30.3456 - delta_h -51.4 kcal -2Cyanide- + Cu+ = Cu(Cyanide)2- - log_k 24.0272 - delta_h -29.1 kcal -3Cyanide- + Cu+ = Cu(Cyanide)3-2 - log_k 28.6524 - delta_h -40.2 kcal -6Cyanide- + Fe+2 = Fe(Cyanide)6-4 - log_k 45.6063 - delta_h -85.8 kcal -6Cyanide- + Fe+2 + H+ = HFe(Cyanide)6-3 - log_k 49.9969 - delta_h -84.16 kcal -6Cyanide- + 2H+ + Fe+2 = H2Fe(Cyanide)6-2 - log_k 52.445 - delta_h -83.1 kcal -6Cyanide- + Fe+3 = Fe(Cyanide)6-3 - log_k 52.6283 - delta_h -70.1 kcal + log_k 5.32 + delta_h 0 kcal +2 Cyanide- + Cd+2 = Cd(Cyanide)2 + log_k 10.3703 + delta_h -13 kcal +3 Cyanide- + Cd+2 = Cd(Cyanide)3- + log_k 14.8341 + delta_h -21.6 kcal +4 Cyanide- + Cd+2 = Cd(Cyanide)4-2 + log_k 18.2938 + delta_h -23.56 kcal +4 Cyanide- + Cu+ = Cu(Cyanide)4-3 + log_k 30.3456 + delta_h -51.4 kcal +2 Cyanide- + Cu+ = Cu(Cyanide)2- + log_k 24.0272 + delta_h -29.1 kcal +3 Cyanide- + Cu+ = Cu(Cyanide)3-2 + log_k 28.6524 + delta_h -40.2 kcal +6 Cyanide- + Fe+2 = Fe(Cyanide)6-4 + log_k 45.6063 + delta_h -85.8 kcal +6 Cyanide- + Fe+2 + H+ = HFe(Cyanide)6-3 + log_k 49.9969 + delta_h -84.16 kcal +6 Cyanide- + 2 H+ + Fe+2 = H2Fe(Cyanide)6-2 + log_k 52.445 + delta_h -83.1 kcal +6 Cyanide- + Fe+3 = Fe(Cyanide)6-3 + log_k 52.6283 + delta_h -70.1 kcal Cyanide- + H+ = HCyanide - log_k 9.2356 - delta_h -10.4 kcal + log_k 9.2356 + delta_h -10.4 kcal Cyanate- + H+ = HCyanate - log_k 3.445 - delta_h -2 kcal -Cyanide- + Hg(OH)2 + 2H+ = HgCyanide+ + 2H2O - log_k 24.1738 - delta_h -33.83 kcal -2Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)2 + 2H2O - log_k 40.6513 - delta_h -57.24 kcal -3Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)3- + 2H2O - log_k 44.4042 - delta_h -64.83 kcal -4Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)4-2 + 2H2O - log_k 47.4094 - delta_h -69.93 kcal -2Cyanide- + Cl- + Hg(OH)2 + 2H+ = Hg(Cyanide)2Cl- + 2H2O - log_k 40.3735 - delta_h 0 kcal -3Cyanide- + Cl- + Hg(OH)2 + 2H+ = Hg(Cyanide)3Cl-2 + 2H2O - log_k 43.8332 - delta_h 0 kcal -3Cyanide- + Br- + Hg(OH)2 + 2H+ = Hg(Cyanide)3Br-2 + 2H2O - log_k 44.9415 - delta_h 0 kcal -Cyanide- + 2I- = I2Cyanide- + 2e- - log_k -11.848 - delta_h 0 kcal -2Cyanide- + I- = I(Cyanide)2- + 2e- - log_k -11.458 - delta_h 0 kcal -6Cyanide- + 3K+ + H+ + Fe+2 = K3HFe(Cyanide)6 - log_k 50.2241 - delta_h -85.99 kcal -6Cyanide- + Li+ + Fe+2 = LiFe(Cyanide)6-3 - log_k 47.6858 + log_k 3.445 + delta_h -2 kcal +Cyanide- + Hg(OH)2 + 2 H+ = HgCyanide+ + 2 H2O + log_k 24.1738 + delta_h -33.83 kcal +2 Cyanide- + Hg(OH)2 + 2 H+ = Hg(Cyanide)2 + 2 H2O + log_k 40.6513 + delta_h -57.24 kcal +3 Cyanide- + Hg(OH)2 + 2 H+ = Hg(Cyanide)3- + 2 H2O + log_k 44.4042 + delta_h -64.83 kcal +4 Cyanide- + Hg(OH)2 + 2 H+ = Hg(Cyanide)4-2 + 2 H2O + log_k 47.4094 + delta_h -69.93 kcal +2 Cyanide- + Cl- + Hg(OH)2 + 2 H+ = Hg(Cyanide)2Cl- + 2 H2O + log_k 40.3735 + delta_h 0 kcal +3 Cyanide- + Cl- + Hg(OH)2 + 2 H+ = Hg(Cyanide)3Cl-2 + 2 H2O + log_k 43.8332 + delta_h 0 kcal +3 Cyanide- + Br- + Hg(OH)2 + 2 H+ = Hg(Cyanide)3Br-2 + 2 H2O + log_k 44.9415 + delta_h 0 kcal +Cyanide- + 2 I- = I2Cyanide- + 2 e- + log_k -11.848 + delta_h 0 kcal +2 Cyanide- + I- = I(Cyanide)2- + 2 e- + log_k -11.458 + delta_h 0 kcal +6 Cyanide- + 3 K+ + H+ + Fe+2 = K3HFe(Cyanide)6 + log_k 50.2241 + delta_h -85.99 kcal +6 Cyanide- + Li+ + Fe+2 = LiFe(Cyanide)6-3 + log_k 47.6858 delta_h -80.149 kcal -6Cyanide- + Mg+2 + Fe+3 = MgFe(Cyanide)6- - log_k 55.3916 - delta_h -69.31 kcal -6Cyanide- + Mg+2 + Fe+2 = MgFe(Cyanide)6-2 - log_k 49.4251 - delta_h 0 kcal -4Cyanide- + Ni+2 = Ni(Cyanide)4-2 - log_k 30.1257 - delta_h -43.19 kcal -Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- - log_k 55.6181 - delta_h -69.83 kcal -4Cyanide- + Tl+ = Tl(Cyanide)4- + 2e- - log_k -8.0189 - delta_h 0 kcal -6Cyanide- + Tl+ + Fe+2 = TlFe(Cyanide)6-3 - log_k 48.7508 - delta_h -84.88 kcal -4Cyanide- + Zn+2 = Zn(Cyanide)4-2 - log_k 16.715 +6 Cyanide- + Mg+2 + Fe+3 = MgFe(Cyanide)6- + log_k 55.3916 + delta_h -69.31 kcal +6 Cyanide- + Mg+2 + Fe+2 = MgFe(Cyanide)6-2 + log_k 49.4251 + delta_h 0 kcal +4 Cyanide- + Ni+2 = Ni(Cyanide)4-2 + log_k 30.1257 + delta_h -43.19 kcal +Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6- + log_k 55.6181 + delta_h -69.83 kcal +4 Cyanide- + Tl+ = Tl(Cyanide)4- + 2 e- + log_k -8.0189 + delta_h 0 kcal +6 Cyanide- + Tl+ + Fe+2 = TlFe(Cyanide)6-3 + log_k 48.7508 + delta_h -84.88 kcal +4 Cyanide- + Zn+2 = Zn(Cyanide)4-2 + log_k 16.715 delta_h -25.539 kcal -3Cyanide- + Zn+2 = Zn(Cyanide)3- - log_k 16.048 +3 Cyanide- + Zn+2 = Zn(Cyanide)3- + log_k 16.048 delta_h -20.199 kcal -2Cyanide- + Zn+2 = Zn(Cyanide)2 - log_k 11.071 +2 Cyanide- + Zn+2 = Zn(Cyanide)2 + log_k 11.071 delta_h -10.999 kcal -3Cyanide- + Ni+2 = Ni(Cyanide)3- - log_k 22.6346 - delta_h 0 kcal -4Cyanide- + Ni+2 + H+ = NiH(Cyanide)4- - log_k 36.7482 - delta_h 0 kcal -4Cyanide- + Ni+2 + 2H+ = NiH2Cyanide4 - log_k 41.4576 - delta_h 0 kcal -4Cyanide- + Ni+2 + 3H+ = NiH3(Cyanide)4+ - log_k 43.9498 - delta_h 0 kcal -2Cyanide- + Ni+2 = Ni(Cyanide)2 - log_k 14.5864 - delta_h 0 kcal -6Cyanide- + 2Fe+3 = Fe2(Cyanide)6 - log_k 56.9822 - delta_h 0 kcal -2Cyanate- + Ag+ = Ag(Cyanate)2- - log_k 5.0034 - delta_h 0 kcal -3Cyanide- + Ag+ = Ag(Cyanide)3-2 - log_k 21.4002 +3 Cyanide- + Ni+2 = Ni(Cyanide)3- + log_k 22.6346 + delta_h 0 kcal +4 Cyanide- + Ni+2 + H+ = NiH(Cyanide)4- + log_k 36.7482 + delta_h 0 kcal +4 Cyanide- + Ni+2 + 2 H+ = NiH2Cyanide4 + log_k 41.4576 + delta_h 0 kcal +4 Cyanide- + Ni+2 + 3 H+ = NiH3(Cyanide)4+ + log_k 43.9498 + delta_h 0 kcal +2 Cyanide- + Ni+2 = Ni(Cyanide)2 + log_k 14.5864 + delta_h 0 kcal +6 Cyanide- + 2 Fe+3 = Fe2(Cyanide)6 + log_k 56.9822 + delta_h 0 kcal +2 Cyanate- + Ag+ = Ag(Cyanate)2- + log_k 5.0034 + delta_h 0 kcal +3 Cyanide- + Ag+ = Ag(Cyanide)3-2 + log_k 21.4002 delta_h -33.495 kcal -6Cyanide- + Fe+2 + Ba+2 = BaFe(Cyanide)6-2 - log_k 49.4032 - delta_h 0 kcal +6 Cyanide- + Fe+2 + Ba+2 = BaFe(Cyanide)6-2 + log_k 49.4032 + delta_h 0 kcal Acetate- + H+ = HAcetate - log_k 4.76 - delta_h 0 kcal - -gamma 0 0.06 + log_k 4.76 + delta_h 0 kcal + -gamma 0 0.06 Tartrate-2 + H+ = HTartrate- - log_k 4.16 - delta_h 0 kcal - -gamma 0 0.01 -Tartrate-2 + 2H+ = H2Tartrate - log_k 6.67 - delta_h 0 kcal - -gamma 0 0.01 + log_k 4.16 + delta_h 0 kcal + -gamma 0 0.01 +Tartrate-2 + 2 H+ = H2Tartrate + log_k 6.67 + delta_h 0 kcal + -gamma 0 0.01 Glycine- + H+ = HGlycine - log_k 9.78 - delta_h 0 kcal - -gamma 0 0.07 -Glycine- + 2H+ = H2Glycine+ - log_k 12.12 - delta_h 0 kcal - -gamma 0 0.07 + log_k 9.78 + delta_h 0 kcal + -gamma 0 0.07 +Glycine- + 2 H+ = H2Glycine+ + log_k 12.12 + delta_h 0 kcal + -gamma 0 0.07 Salicylate-2 + H+ = HSalicylate- - log_k 13.4 - delta_h 0 kcal - -gamma 0 0.01 -Salicylate-2 + 2H+ = H2Salicylate - log_k 16.4 - delta_h 0 kcal - -gamma 0 0.01 + log_k 13.4 + delta_h 0 kcal + -gamma 0 0.01 +Salicylate-2 + 2 H+ = H2Salicylate + log_k 16.4 + delta_h 0 kcal + -gamma 0 0.01 Glutamate-2 + H+ = HGlutamate- - log_k 9.95 - delta_h 0 kcal - -gamma 0 0.01 -Glutamate-2 + 2H+ = H2Glutamate - log_k 14.37 - delta_h 0 kcal - -gamma 0 0.01 + log_k 9.95 + delta_h 0 kcal + -gamma 0 0.01 +Glutamate-2 + 2 H+ = H2Glutamate + log_k 14.37 + delta_h 0 kcal + -gamma 0 0.01 Phthalate-2 + H+ = HPhthalate- - log_k 5.4 - delta_h 0 kcal - -gamma 0 0.01 -Phthalate-2 + 2H+ = H2Phthalate - log_k 8.35 - delta_h 0 kcal - -gamma 0 0.01 + log_k 5.4 + delta_h 0 kcal + -gamma 0 0.01 +Phthalate-2 + 2 H+ = H2Phthalate + log_k 8.35 + delta_h 0 kcal + -gamma 0 0.01 Cd+2 + Acetate- = CdAcetate+ - log_k 1.93 - delta_h 0 kcal - -gamma 0 0.01 + log_k 1.93 + delta_h 0 kcal + -gamma 0 0.01 Cd+2 + Tartrate-2 = CdTartrate - log_k 3.9 - delta_h 0 kcal - -gamma 0 0.02 + log_k 3.9 + delta_h 0 kcal + -gamma 0 0.02 Cd+2 + Glycine- = CdGlycine+ - log_k 4.8 - delta_h 0 kcal -Cd+2 + 2Glycine- = CdGlycine2 - log_k 8.4 - delta_h 0 kcal + log_k 4.8 + delta_h 0 kcal +Cd+2 + 2 Glycine- = CdGlycine2 + log_k 8.4 + delta_h 0 kcal Cd+2 + Glutamate-2 = CdGlutamate - log_k 4.78 - delta_h 0 kcal -Cd+2 + 2Glutamate-2 = CdGlutamate2-2 - log_k 2.78 - delta_h 0 kcal + log_k 4.78 + delta_h 0 kcal +Cd+2 + 2 Glutamate-2 = CdGlutamate2-2 + log_k 2.78 + delta_h 0 kcal Cd+2 + Phthalate-2 = CdPhthalate - log_k 2.5 - delta_h 0 kcal + log_k 2.5 + delta_h 0 kcal Pb+2 + Tartrate-2 = PbTartrate - log_k 3.78 - delta_h 0 kcal + log_k 3.78 + delta_h 0 kcal Pb+2 + Glycine- = PbGlycine+ - log_k 5.47 - delta_h 0 kcal -Pb+2 + 2Glycine- = PbGlycine2 - log_k 8.32 - delta_h 0 kcal + log_k 5.47 + delta_h 0 kcal +Pb+2 + 2 Glycine- = PbGlycine2 + log_k 8.32 + delta_h 0 kcal Ba+2 + Acetate- = BaAcetate+ - log_k 1.07 - delta_h 0 kcal + log_k 1.07 + delta_h 0 kcal Ba+2 + Tartrate-2 = BaTartrate - log_k 2.54 - delta_h 0 kcal + log_k 2.54 + delta_h 0 kcal Ba+2 + Glycine- = BaGlycine+ - log_k 0.77 - delta_h 0 kcal + log_k 0.77 + delta_h 0 kcal Ba+2 + Salicylate-2 = BaSalicylate - log_k 0.21 - delta_h 0 kcal + log_k 0.21 + delta_h 0 kcal Ba+2 + Glutamate-2 = BaGlutamate - log_k 1.28 - delta_h 0 kcal + log_k 1.28 + delta_h 0 kcal Ba+2 + Phthalate-2 = BaPhthalate - log_k 2.33 - delta_h 0 kcal + log_k 2.33 + delta_h 0 kcal Ag+ + Acetate- = AgAcetate - log_k 0.73 - delta_h 0 kcal -Ag+ + 2Acetate- = AgAcetate2- - log_k 0.64 - delta_h 0 kcal + log_k 0.73 + delta_h 0 kcal +Ag+ + 2 Acetate- = AgAcetate2- + log_k 0.64 + delta_h 0 kcal Ag+ + Glycine- = AgGlycine - log_k 3.51 - delta_h 0 kcal -Ag+ + 2Glycine- = AgGlycine2- - log_k 3.38 - delta_h 0 kcal -Cr(OH)2+ + Acetate- + 2H+ = CrAcetate+2 + 2H2O - log_k 14.25 - delta_h 0 kcal -Cr(OH)2+ + 2Acetate- + 2H+ = CrAcetate2+ + 2H2O - log_k 16.68 - delta_h 0 kcal -Cr(OH)2+ + 3Acetate- + 2H+ = CrAcetate3 + 2H2O - log_k 19.2 - delta_h 0 kcal + log_k 3.51 + delta_h 0 kcal +Ag+ + 2 Glycine- = AgGlycine2- + log_k 3.38 + delta_h 0 kcal +Cr(OH)2+ + Acetate- + 2 H+ = CrAcetate+2 + 2 H2O + log_k 14.25 + delta_h 0 kcal +Cr(OH)2+ + 2 Acetate- + 2 H+ = CrAcetate2+ + 2 H2O + log_k 16.68 + delta_h 0 kcal +Cr(OH)2+ + 3 Acetate- + 2 H+ = CrAcetate3 + 2 H2O + log_k 19.2 + delta_h 0 kcal # Could not interpret MINTEQ data #Cr(OH)2+ + Glycine- = CrGlycine+2 # log_k 8.4 @@ -2204,2654 +2208,2654 @@ Cr(OH)2+ + 3Acetate- + 2H+ = CrAcetate3 + 2H2O #Cr(OH)2+ + 3Glycine- = CrGlycine3- # log_k 5.7 # delta_h 0 kcal -Cr(OH)2+ + Phthalate-2 + 2H+ = CrPhthalate+ + 2H2O - log_k 15.14 - delta_h 0 kcal -Cr(OH)2+ + 2Phthalate-2 + 2H+ = CrPhthalate2- + 2H2O - log_k 19.62 - delta_h 0 kcal -Cr(OH)2+ + 3Phthalate-2 + 2H+ = CrPhthalate3-3 + 2H2O - log_k 22.1 - delta_h 0 kcal +Cr(OH)2+ + Phthalate-2 + 2 H+ = CrPhthalate+ + 2 H2O + log_k 15.14 + delta_h 0 kcal +Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = CrPhthalate2- + 2 H2O + log_k 19.62 + delta_h 0 kcal +Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = CrPhthalate3-3 + 2 H2O + log_k 22.1 + delta_h 0 kcal Tl+ + Tartrate-2 = TlTartrate- - log_k 1.39 - delta_h 0 kcal + log_k 1.39 + delta_h 0 kcal Hg2+2 + Glycine- = Hg2Glycine+ - log_k 10.8 - delta_h 0 kcal -Hg2+2 + 2Glycine- = Hg2Glycine2 - log_k 20 - delta_h 0 kcal + log_k 10.8 + delta_h 0 kcal +Hg2+2 + 2 Glycine- = Hg2Glycine2 + log_k 20 + delta_h 0 kcal Cd+2 + Butanoate- = CdButanoate+ - log_k 1.25 - delta_h 0 kcal + log_k 1.25 + delta_h 0 kcal Cd+2 + Citrate-3 = CdCitrate- - log_k 5.3 - delta_h 0 kcal -Cd+2 + Citrate-3 + 2H+ = CdH2Citrate+ - log_k 2.05 - delta_h 0 kcal + log_k 5.3 + delta_h 0 kcal +Cd+2 + Citrate-3 + 2 H+ = CdH2Citrate+ + log_k 2.05 + delta_h 0 kcal Cd+2 + Citrate-3 + H+ = CdHCitrate - log_k 3.37 - delta_h 0 kcal -Cd+2 + 2Citrate-3 = CdCitrate2-4 - log_k 5.34 - delta_h 0 kcal + log_k 3.37 + delta_h 0 kcal +Cd+2 + 2 Citrate-3 = CdCitrate2-4 + log_k 5.34 + delta_h 0 kcal Cd+2 + Edta-4 + H+ = CdHEdta- - log_k 2.9 - delta_h 0 kcal -Cd+2 + 2Acetate- = CdAcetate2 - log_k 3.15 - delta_h 0 kcal -Cd+2 + 3Acetate- = CdAcetate3- - log_k 2.17 - delta_h 0 kcal -Cd+2 + 4Acetate- = CdAcetate4-2 - log_k 2.04 - delta_h 0 kcal + log_k 2.9 + delta_h 0 kcal +Cd+2 + 2 Acetate- = CdAcetate2 + log_k 3.15 + delta_h 0 kcal +Cd+2 + 3 Acetate- = CdAcetate3- + log_k 2.17 + delta_h 0 kcal +Cd+2 + 4 Acetate- = CdAcetate4-2 + log_k 2.04 + delta_h 0 kcal Cd+2 + Diethylamine = CdDiethylamine+2 - log_k 2.62 - delta_h 0 kcal -Cd+2 + 2Diethylamine = CdDiethylamine2+2 - log_k 4.86 - delta_h 0 kcal -Cd+2 + 3Diethylamine = CdDiethylamine3+2 - log_k 6.36 - delta_h 0 kcal -Cd+2 + 4Diethylamine = CdDiethylamine4+2 - log_k 7.31 - delta_h 0 kcal + log_k 2.62 + delta_h 0 kcal +Cd+2 + 2 Diethylamine = CdDiethylamine2+2 + log_k 4.86 + delta_h 0 kcal +Cd+2 + 3 Diethylamine = CdDiethylamine3+2 + log_k 6.36 + delta_h 0 kcal +Cd+2 + 4 Diethylamine = CdDiethylamine4+2 + log_k 7.31 + delta_h 0 kcal Cd+2 + Propanoate- = CdPropanoate+ - log_k 1.19 - delta_h 0 kcal -Cd+2 + 2Propanoate- = CdPropanoate2 - log_k 1.86 - delta_h 0 kcal -Cd+2 + 3Propanoate- = CdPropanoate3- - log_k 2.345 - delta_h 0 kcal -Cd+2 + 4Propanoate- = CdPropanoate4-2 - log_k 1.98 - delta_h 0 kcal -Cd+2 + 2Butanoate- = CdButanoate2 - log_k 1.98 - delta_h 0 kcal -Cd+2 + 3Butanoate- = CdButanoate3- - log_k 2.34 - delta_h 0 kcal -Cd+2 + 4Butanoate- = CdButanoate4-2 - log_k 1.98 - delta_h 0 kcal + log_k 1.19 + delta_h 0 kcal +Cd+2 + 2 Propanoate- = CdPropanoate2 + log_k 1.86 + delta_h 0 kcal +Cd+2 + 3 Propanoate- = CdPropanoate3- + log_k 2.345 + delta_h 0 kcal +Cd+2 + 4 Propanoate- = CdPropanoate4-2 + log_k 1.98 + delta_h 0 kcal +Cd+2 + 2 Butanoate- = CdButanoate2 + log_k 1.98 + delta_h 0 kcal +Cd+2 + 3 Butanoate- = CdButanoate3- + log_k 2.34 + delta_h 0 kcal +Cd+2 + 4 Butanoate- = CdButanoate4-2 + log_k 1.98 + delta_h 0 kcal Cd+2 + Npropylamine = CdNpropylamine+2 - log_k 2.62 - delta_h 0 kcal -Cd+2 + 2Npropylamine = CdNpropylamine2+2 - log_k 4.64 - delta_h 0 kcal -Cd+2 + 3Npropylamine = CdNpropylamine3+2 - log_k 6.03 - delta_h 0 kcal + log_k 2.62 + delta_h 0 kcal +Cd+2 + 2 Npropylamine = CdNpropylamine2+2 + log_k 4.64 + delta_h 0 kcal +Cd+2 + 3 Npropylamine = CdNpropylamine3+2 + log_k 6.03 + delta_h 0 kcal Cd+2 + Isopropylamine = CdIsopropylamine+2 - log_k 2.55 - delta_h 0 kcal -Cd+2 + 2Isopropylamine = CdIsopropylamine2+2 - log_k 4.57 - delta_h 0 kcal -Cd+2 + 3Isopropylamine = CdIsopropylamine3+2 - log_k 6.07 - delta_h 0 kcal -Cd+2 + 4Isopropylamine = CdIsopropylamine4+2 - log_k 6.9 - delta_h 0 kcal + log_k 2.55 + delta_h 0 kcal +Cd+2 + 2 Isopropylamine = CdIsopropylamine2+2 + log_k 4.57 + delta_h 0 kcal +Cd+2 + 3 Isopropylamine = CdIsopropylamine3+2 + log_k 6.07 + delta_h 0 kcal +Cd+2 + 4 Isopropylamine = CdIsopropylamine4+2 + log_k 6.9 + delta_h 0 kcal Benzoate- + H+ = HBenzoate - log_k 4.2 - delta_h 0 kcal -Para_acetate- + 2H+ = H2Para_acetate+ - log_k 4.31 - delta_h 0 kcal + log_k 4.2 + delta_h 0 kcal +Para_acetate- + 2 H+ = H2Para_acetate+ + log_k 4.31 + delta_h 0 kcal Isophthalate-2 + H+ = HIsophthalate- - log_k 3.5 - delta_h 0 kcal -Isophthalate-2 + 2H+ = H2Isophthalate - log_k 8 - delta_h 0 kcal + log_k 3.5 + delta_h 0 kcal +Isophthalate-2 + 2 H+ = H2Isophthalate + log_k 8 + delta_h 0 kcal Propanoate- + Fe+3 = FePropanoate+2 - log_k 3.4 - delta_h 0 kcal + log_k 3.4 + delta_h 0 kcal Isobutyrate- + Fe+3 = FeIsobutyrate+2 - log_k 3.6 - delta_h 0 kcal + log_k 3.6 + delta_h 0 kcal Butanoate- + Fe+3 = FeButanoate+2 - log_k 5.56 - delta_h 0 kcal + log_k 5.56 + delta_h 0 kcal Isovalerate- + Fe+3 = FeIsovalerate+2 - log_k 5.58 - delta_h 0 kcal + log_k 5.58 + delta_h 0 kcal Valerate- + Fe+3 = FeValerate+2 - log_k 5.58 - delta_h 0 kcal + log_k 5.58 + delta_h 0 kcal Benzoate- + Cu+2 = CuBenzoate+ - log_k 2.1 - delta_h 0 kcal + log_k 2.1 + delta_h 0 kcal Para_acetate- + Cu+2 = CuPara_acetate+ - log_k 1.97 - delta_h 0 kcal + log_k 1.97 + delta_h 0 kcal Isobutyrate- + Ba+2 = BaIsobutyrate+ - log_k 0.64 - delta_h 0 kcal + log_k 0.64 + delta_h 0 kcal Isovalerate- + Ba+2 = BaIsovalerate+ - log_k 0.68 - delta_h 0 kcal + log_k 0.68 + delta_h 0 kcal Valerate- + Ba+2 = BaValerate+ - log_k 0.66 - delta_h 0 kcal + log_k 0.66 + delta_h 0 kcal Isophthalate-2 + Ba+2 = BaIsophthalate - log_k 1.55 - delta_h 0 kcal + log_k 1.55 + delta_h 0 kcal Isobutyrate- + Cd+2 = CdIsobutyrate+ - log_k 1.17 - delta_h 0 kcal + log_k 1.17 + delta_h 0 kcal Valerate- + Cd+2 = CdValerate+ - log_k 1.19 - delta_h 0 kcal + log_k 1.19 + delta_h 0 kcal Benzoate- + Cd+2 = CdBenzoate+ - log_k 1.9 - delta_h 0 kcal -2Benzoate- + Cd+2 = CdBenzoate2 - log_k 1.65 - delta_h 0 kcal + log_k 1.9 + delta_h 0 kcal +2 Benzoate- + Cd+2 = CdBenzoate2 + log_k 1.65 + delta_h 0 kcal Para_acetate- + Zn+2 = ZnPara_acetate+ - log_k 1.67 - delta_h 0 kcal + log_k 1.67 + delta_h 0 kcal Para_acetate- + Cd+2 = CdPara_acetate+ - log_k 1.15 - delta_h 0 kcal -2Para_acetate- + Cd+2 = CdPara_acetate2 - log_k 1.92 - delta_h 0 kcal + log_k 1.15 + delta_h 0 kcal +2 Para_acetate- + Cd+2 = CdPara_acetate2 + log_k 1.92 + delta_h 0 kcal Isophthalate-2 + Cd+2 = CdIsophthalate - log_k 1.33 - delta_h 0 kcal -2Isophthalate-2 + Cd+2 = CdIsophthalate2-2 - log_k 2.17 - delta_h 0 kcal -2Isophthalate-2 + Cd+2 + H+ = CdIsophthalate2H- - log_k 5.32 - delta_h 0 kcal -2H+ + Isobutyrate- + Cr(OH)2+ = CrIsobutyrate+2 + 2H2O - log_k 12.73 - delta_h 0 kcal -2H+ + Butanoate- + Cr(OH)2+ = CrButanoate+2 + 2H2O - log_k 12.74 - delta_h 0 kcal -2H+ + Isovalerate- + Cr(OH)2+ = CrIsovalerate+2 + 2H2O - log_k 12.76 - delta_h 0 kcal -2H+ + Valerate- + Cr(OH)2+ = CrValerate+2 + 2H2O - log_k 12.75 - delta_h 0 kcal + log_k 1.33 + delta_h 0 kcal +2 Isophthalate-2 + Cd+2 = CdIsophthalate2-2 + log_k 2.17 + delta_h 0 kcal +2 Isophthalate-2 + Cd+2 + H+ = CdIsophthalate2H- + log_k 5.32 + delta_h 0 kcal +2 H+ + Isobutyrate- + Cr(OH)2+ = CrIsobutyrate+2 + 2 H2O + log_k 12.73 + delta_h 0 kcal +2 H+ + Butanoate- + Cr(OH)2+ = CrButanoate+2 + 2 H2O + log_k 12.74 + delta_h 0 kcal +2 H+ + Isovalerate- + Cr(OH)2+ = CrIsovalerate+2 + 2 H2O + log_k 12.76 + delta_h 0 kcal +2 H+ + Valerate- + Cr(OH)2+ = CrValerate+2 + 2 H2O + log_k 12.75 + delta_h 0 kcal Isobutyrate- + Pb+2 = PbIsobutyrate+ - log_k 2.67 - delta_h 0 kcal + log_k 2.67 + delta_h 0 kcal Isovalerate- + Pb+2 = PbIsovalerate+ - log_k 2.05 - delta_h 0 kcal + log_k 2.05 + delta_h 0 kcal Valerate- + Pb+2 = PbValerate+ - log_k 2.06 - delta_h 0 kcal + log_k 2.06 + delta_h 0 kcal Benzoate- + Pb+2 = PbBenzoate+ - log_k 2.5 - delta_h 0 kcal + log_k 2.5 + delta_h 0 kcal Benzoate- + Mg+2 = MgBenzoate+ - log_k 0.1 - delta_h 0 kcal + log_k 0.1 + delta_h 0 kcal Benzoate- + Ca+2 = CaBenzoate+ - log_k 0.2 - delta_h 0 kcal + log_k 0.2 + delta_h 0 kcal Benzoate- + Zn+2 = ZnBenzoate+ - log_k 1.4 - delta_h 0 kcal + log_k 1.4 + delta_h 0 kcal Isophthalate-2 + Pb+2 = PbIsophthalate - log_k 2.17 - delta_h 0 kcal -2Isophthalate-2 + Pb+2 = PbIsophthalate2-2 - log_k 3.36 - delta_h 0 kcal + log_k 2.17 + delta_h 0 kcal +2 Isophthalate-2 + Pb+2 = PbIsophthalate2-2 + log_k 3.36 + delta_h 0 kcal Isophthalate-2 + Pb+2 + H+ = PbIsophthalateH+ - log_k 6.28 - delta_h 0 kcal -2H+ + Isobutyrate- + Hg(OH)2 = HgIsobutyrate+ + 2H2O - log_k 10.687 - delta_h 0 kcal -2H+ + Butanoate- + Hg(OH)2 = HgButanoate+ + 2H2O - log_k 10.097 - delta_h 0 kcal -2H+ + Isovalerate- + Hg(OH)2 = HgIsovalerate+ + 2H2O - log_k 10.717 - delta_h 0 kcal -2H+ + Valerate- + Hg(OH)2 = HgValerate+ + 2H2O - log_k 10.727 - delta_h 0 kcal -2H+ + Phthalate-2 + Hg(OH)2 = HgPhthalate + 2H2O - log_k 10.997 - delta_h 0 kcal + log_k 6.28 + delta_h 0 kcal +2 H+ + Isobutyrate- + Hg(OH)2 = HgIsobutyrate+ + 2 H2O + log_k 10.687 + delta_h 0 kcal +2 H+ + Butanoate- + Hg(OH)2 = HgButanoate+ + 2 H2O + log_k 10.097 + delta_h 0 kcal +2 H+ + Isovalerate- + Hg(OH)2 = HgIsovalerate+ + 2 H2O + log_k 10.717 + delta_h 0 kcal +2 H+ + Valerate- + Hg(OH)2 = HgValerate+ + 2 H2O + log_k 10.727 + delta_h 0 kcal +2 H+ + Phthalate-2 + Hg(OH)2 = HgPhthalate + 2 H2O + log_k 10.997 + delta_h 0 kcal Isobutyrate- + Ni+2 = NiIsobutyrate+ - log_k 1.23 - delta_h 0 kcal + log_k 1.23 + delta_h 0 kcal Isovalerate- + Ni+2 = NiIsovalerate+ - log_k 1.27 - delta_h 0 kcal + log_k 1.27 + delta_h 0 kcal Valerate- + Ni+2 = NiValerate+ - log_k 1.26 - delta_h 0 kcal + log_k 1.26 + delta_h 0 kcal Benzoate- + Ni+2 = NiBenzoate+ - log_k 1.4 - delta_h 0 kcal + log_k 1.4 + delta_h 0 kcal Para_acetate- + Ni+2 = NiPara_acetate+ - log_k 0.65 - delta_h 0 kcal -2Para_acetate- + Ni+2 = NiPara_acetate2 - log_k 0.99 - delta_h 0 kcal + log_k 0.65 + delta_h 0 kcal +2 Para_acetate- + Ni+2 = NiPara_acetate2 + log_k 0.99 + delta_h 0 kcal Phthalate-2 + Ni+2 + H+ = NiPhthalateH+ - log_k 6.1 - delta_h 0 kcal + log_k 6.1 + delta_h 0 kcal Cr+2 + Edta-4 + H+ = CrHEdta- - log_k 6.1 - delta_h 0 kcal -Cr(OH)2+ + Propanoate- + 2H+ = CrPropanoate+2 + 2H2O - log_k 14.32 - delta_h 0 kcal -Cr(OH)2+ + 2Propanoate- + 2H+ = CrPropanoate2+ + 2H2O - log_k 16.66 - delta_h 0 kcal -Cr(OH)2+ + 3Propanoate- + 2H+ = CrPropanoate3 + 2H2O - log_k 19.32 - delta_h 0 kcal + log_k 6.1 + delta_h 0 kcal +Cr(OH)2+ + Propanoate- + 2 H+ = CrPropanoate+2 + 2 H2O + log_k 14.32 + delta_h 0 kcal +Cr(OH)2+ + 2 Propanoate- + 2 H+ = CrPropanoate2+ + 2 H2O + log_k 16.66 + delta_h 0 kcal +Cr(OH)2+ + 3 Propanoate- + 2 H+ = CrPropanoate3 + 2 H2O + log_k 19.32 + delta_h 0 kcal Cr+2 + Acetate- = CrAcetate+ - log_k 1.8 - delta_h 0 kcal -Cr+2 + 2Acetate- = CrAcetate2 - log_k 2.92 - delta_h 0 kcal + log_k 1.8 + delta_h 0 kcal +Cr+2 + 2 Acetate- = CrAcetate2 + log_k 2.92 + delta_h 0 kcal Cu+2 + Edta-4 = CuEdta-2 - log_k 18.785 - delta_h 0 kcal + log_k 18.785 + delta_h 0 kcal Cu+2 + Edta-4 + H+ = CuHEdta- - log_k 11.195 - delta_h 0 kcal -Cu+2 + 2Acetate- = CuAcetate2 - log_k 3.63 - delta_h 0 kcal -Cu+2 + 3Acetate- = CuAcetate3- - log_k 3.1 - delta_h 0 kcal -Cu+2 + 4Acetate- = CuAcetate4-2 - log_k 2.9 - delta_h 0 kcal + log_k 11.195 + delta_h 0 kcal +Cu+2 + 2 Acetate- = CuAcetate2 + log_k 3.63 + delta_h 0 kcal +Cu+2 + 3 Acetate- = CuAcetate3- + log_k 3.1 + delta_h 0 kcal +Cu+2 + 4 Acetate- = CuAcetate4-2 + log_k 2.9 + delta_h 0 kcal Cu+2 + Propanoate- = CuPropanoate+ - log_k 2.22 - delta_h 0 kcal -Cu+2 + 2Propanoate- = CuPropanoate2 - log_k 2.62 - delta_h 0 kcal -Cu+2 + 3Propanoate- = CuPropanoate3- - log_k 2.3 - delta_h 0 kcal -Cu+2 + 4Propanoate- = CuPropanoate4-2 - log_k 2.7 - delta_h 0 kcal -Cu+2 + 2Methylamine = CuMethylamine2+2 - log_k 7.51 - delta_h 0 kcal + log_k 2.22 + delta_h 0 kcal +Cu+2 + 2 Propanoate- = CuPropanoate2 + log_k 2.62 + delta_h 0 kcal +Cu+2 + 3 Propanoate- = CuPropanoate3- + log_k 2.3 + delta_h 0 kcal +Cu+2 + 4 Propanoate- = CuPropanoate4-2 + log_k 2.7 + delta_h 0 kcal +Cu+2 + 2 Methylamine = CuMethylamine2+2 + log_k 7.51 + delta_h 0 kcal Cu+2 + Dimethylamine = CuDimethylamine+2 - log_k 3.21 - delta_h 0 kcal -Cu+2 + 2Dimethylamine = CuDimethylamine2+2 - log_k 5.66 - delta_h 0 kcal -Cu+2 + 3Dimethylamine = CuDimethylamine3+2 - log_k 7.26 - delta_h 0 kcal + log_k 3.21 + delta_h 0 kcal +Cu+2 + 2 Dimethylamine = CuDimethylamine2+2 + log_k 5.66 + delta_h 0 kcal +Cu+2 + 3 Dimethylamine = CuDimethylamine3+2 + log_k 7.26 + delta_h 0 kcal Cu+2 + Butanoate- = CuButanoate+ - log_k 2.14 - delta_h 0 kcal -Cu+2 + 2Butanoate- = CuButanoate2 - log_k 2.6 - delta_h 0 kcal -Cu+2 + 3Butanoate- = CuButanoate3- - log_k 2.3 - delta_h 0 kcal -Cu+2 + 4Butanoate- = CuButanoate4-2 - log_k 2.95 - delta_h 0 kcal + log_k 2.14 + delta_h 0 kcal +Cu+2 + 2 Butanoate- = CuButanoate2 + log_k 2.6 + delta_h 0 kcal +Cu+2 + 3 Butanoate- = CuButanoate3- + log_k 2.3 + delta_h 0 kcal +Cu+2 + 4 Butanoate- = CuButanoate4-2 + log_k 2.95 + delta_h 0 kcal Cu+2 + Isobutyrate- = CuIsobutyrate+ - log_k 2.17 - delta_h 0 kcal -Cu+2 + 2Isobutyrate- = CuIsobutyrate2 - log_k 2.7 - delta_h 0 kcal + log_k 2.17 + delta_h 0 kcal +Cu+2 + 2 Isobutyrate- = CuIsobutyrate2 + log_k 2.7 + delta_h 0 kcal Pb+2 + Citrate-3 = PbCitrate- - log_k 4.34 - delta_h 0 kcal -Pb+2 + 2Citrate-3 = PbCitrate2-4 - log_k 6.08 - delta_h 0 kcal -Pb+2 + 3Citrate-3 = PbCitrate3-7 - log_k 6.97 - delta_h 0 kcal + log_k 4.34 + delta_h 0 kcal +Pb+2 + 2 Citrate-3 = PbCitrate2-4 + log_k 6.08 + delta_h 0 kcal +Pb+2 + 3 Citrate-3 = PbCitrate3-7 + log_k 6.97 + delta_h 0 kcal Pb+2 + Nta-3 = PbNta- - log_k 11.6233 - delta_h 0 kcal + log_k 11.6233 + delta_h 0 kcal Pb+2 + Nta-3 + H+ = PbHNta - log_k 3.795 - delta_h 0 kcal + log_k 3.795 + delta_h 0 kcal Pb+2 + Edta-4 + H+ = PbHEdta- - log_k 9.68 - delta_h 0 kcal -Pb+2 + Edta-4 + 2H+ = PbH2Edta - log_k 6.22 - delta_h 0 kcal + log_k 9.68 + delta_h 0 kcal +Pb+2 + Edta-4 + 2 H+ = PbH2Edta + log_k 6.22 + delta_h 0 kcal Pb+2 + Acetate- = PbAcetate+ - log_k 2.87 - delta_h 0 kcal -Pb+2 + 2Acetate- = PbAcetate2 - log_k 4.08 - delta_h 0 kcal -Pb+2 + 3Acetate- = PbAcetate3- - log_k 3.59 - delta_h 0 kcal + log_k 2.87 + delta_h 0 kcal +Pb+2 + 2 Acetate- = PbAcetate2 + log_k 4.08 + delta_h 0 kcal +Pb+2 + 3 Acetate- = PbAcetate3- + log_k 3.59 + delta_h 0 kcal Pb+2 + Propanoate- = PbPropanoate+ - log_k 2.64 - delta_h 0 kcal -Pb+2 + 2Propanoate- = PbPropanoate2 - log_k 4.15 - delta_h 0 kcal -Pb+2 + 3Propanoate- = PbPropanoate3- - log_k 2.99 - delta_h 0 kcal -Pb+2 + 4Propanoate- = PbPropanoate4-2 - log_k 4.18 - delta_h 0 kcal + log_k 2.64 + delta_h 0 kcal +Pb+2 + 2 Propanoate- = PbPropanoate2 + log_k 4.15 + delta_h 0 kcal +Pb+2 + 3 Propanoate- = PbPropanoate3- + log_k 2.99 + delta_h 0 kcal +Pb+2 + 4 Propanoate- = PbPropanoate4-2 + log_k 4.18 + delta_h 0 kcal Pb+2 + Butanoate- = PbButanoate+ - log_k 2.125 - delta_h 0 kcal -Pb+2 + 2Butanoate- = PbButanoate2 - log_k 3.735 - delta_h 0 kcal -Pb+2 + 3Butanoate- = PbButanoate3- - log_k 4.125 - delta_h 0 kcal -Pb+2 + 4Butanoate- = PbButanoate4-2 - log_k 4.43 - delta_h 0 kcal + log_k 2.125 + delta_h 0 kcal +Pb+2 + 2 Butanoate- = PbButanoate2 + log_k 3.735 + delta_h 0 kcal +Pb+2 + 3 Butanoate- = PbButanoate3- + log_k 4.125 + delta_h 0 kcal +Pb+2 + 4 Butanoate- = PbButanoate4-2 + log_k 4.43 + delta_h 0 kcal Ni+2 + Citrate-3 = NiCitrate- - log_k 6.62 - delta_h 0 kcal + log_k 6.62 + delta_h 0 kcal Ni+2 + Citrate-3 + H+ = NiCitrateH - log_k 4.09 - delta_h 0 kcal -Ni+2 + Citrate-3 + 2H+ = NiCitrateH2+ - log_k 2.13 - delta_h 0 kcal + log_k 4.09 + delta_h 0 kcal +Ni+2 + Citrate-3 + 2 H+ = NiCitrateH2+ + log_k 2.13 + delta_h 0 kcal Ni+2 + Edta-4 = NiEdta-2 - log_k 20.33 - delta_h 0 kcal + log_k 20.33 + delta_h 0 kcal Ni+2 + Edta-4 + H+ = NiHEdta- - log_k 11.56 - delta_h 0 kcal + log_k 11.56 + delta_h 0 kcal Ni+2 + Propanoate- = NiPropanoate+ - log_k 0.73 - delta_h 0 kcal -Ni+2 + 2Propanoate- = NiPropanoate2 - log_k 0.8 - delta_h 0 kcal -Ni+2 + 3Propanoate- = NiPropanoate3- - log_k 0.97 - delta_h 0 kcal + log_k 0.73 + delta_h 0 kcal +Ni+2 + 2 Propanoate- = NiPropanoate2 + log_k 0.8 + delta_h 0 kcal +Ni+2 + 3 Propanoate- = NiPropanoate3- + log_k 0.97 + delta_h 0 kcal Ni+2 + Butanoate- = NiButanoate+ - log_k 0.77 - delta_h 0 kcal -Ni+2 + 2Butanoate- = NiButanoate2 - log_k 0.85 - delta_h 0 kcal -Ni+2 + 3Butanoate- = NiButanoate3- - log_k 1.34 - delta_h 0 kcal + log_k 0.77 + delta_h 0 kcal +Ni+2 + 2 Butanoate- = NiButanoate2 + log_k 0.85 + delta_h 0 kcal +Ni+2 + 3 Butanoate- = NiButanoate3- + log_k 1.34 + delta_h 0 kcal Ni+2 + Npropylamine = NiNpropylamine+2 - log_k 2.81 - delta_h 0 kcal -Ni+2 + 2Npropylamine = NiNpropylamine2+2 - log_k 5.02 - delta_h 0 kcal -Ni+2 + 3Npropylamine = NiNpropylamine3+2 - log_k 6.79 - delta_h 0 kcal -Ni+2 + 4Npropylamine = NiNpropylamine4+2 - log_k 8.31 - delta_h 0 kcal + log_k 2.81 + delta_h 0 kcal +Ni+2 + 2 Npropylamine = NiNpropylamine2+2 + log_k 5.02 + delta_h 0 kcal +Ni+2 + 3 Npropylamine = NiNpropylamine3+2 + log_k 6.79 + delta_h 0 kcal +Ni+2 + 4 Npropylamine = NiNpropylamine4+2 + log_k 8.31 + delta_h 0 kcal Ni+2 + Isopropylamine = NiIsopropylamine+2 - log_k 2.71 - delta_h 0 kcal -Ni+2 + 2Isopropylamine = NiIsopropylamine2+2 - log_k 4.86 - delta_h 0 kcal -Ni+2 + 3Isopropylamine = NiIsopropylamine3+2 - log_k 6.57 - delta_h 0 kcal -Ni+2 + 4Isopropylamine = NiIsopropylamine4+2 - log_k 7.83 - delta_h 0 kcal -Ni+2 + 5Isopropylamine = NiIsopropylamine5+2 - log_k 8.43 - delta_h 0 kcal + log_k 2.71 + delta_h 0 kcal +Ni+2 + 2 Isopropylamine = NiIsopropylamine2+2 + log_k 4.86 + delta_h 0 kcal +Ni+2 + 3 Isopropylamine = NiIsopropylamine3+2 + log_k 6.57 + delta_h 0 kcal +Ni+2 + 4 Isopropylamine = NiIsopropylamine4+2 + log_k 7.83 + delta_h 0 kcal +Ni+2 + 5 Isopropylamine = NiIsopropylamine5+2 + log_k 8.43 + delta_h 0 kcal Ag+ + Diethylamine = AgDiethylamine+ - log_k 3.965 - delta_h 0 kcal -Ag+ + 2Diethylamine = AgDiethylamine2+ - log_k 7.02 - delta_h 0 kcal + log_k 3.965 + delta_h 0 kcal +Ag+ + 2 Diethylamine = AgDiethylamine2+ + log_k 7.02 + delta_h 0 kcal Ag+ + Methylamine = AgMethylamine+ - log_k 3.18 - delta_h 0 kcal -Ag+ + 2Methylamine = AgMethylamine2+ - log_k 7.14 - delta_h 0 kcal + log_k 3.18 + delta_h 0 kcal +Ag+ + 2 Methylamine = AgMethylamine2+ + log_k 7.14 + delta_h 0 kcal Ag+ + Hexylamine = AgHexylamine+ - log_k 3.66 - delta_h 0 kcal -Ag+ + 2Hexylamine = AgHexylamine2+ - log_k 7.35 - delta_h 0 kcal + log_k 3.66 + delta_h 0 kcal +Ag+ + 2 Hexylamine = AgHexylamine2+ + log_k 7.35 + delta_h 0 kcal Ag+ + Isopropylamine = AgIsopropylamine+ - log_k 3.19 - delta_h 0 kcal -Ag+ + 2Isopropylamine = AgIsopropylamine2+ - log_k 6.85 - delta_h 0 kcal + log_k 3.19 + delta_h 0 kcal +Ag+ + 2 Isopropylamine = AgIsopropylamine2+ + log_k 6.85 + delta_h 0 kcal Ag+ + Nbutylamine = AgNbutylamine+ - log_k 3.55 - delta_h 0 kcal -Ag+ + 2Nbutylamine = AgNbutylamine2+ - log_k 7.77 - delta_h 0 kcal + log_k 3.55 + delta_h 0 kcal +Ag+ + 2 Nbutylamine = AgNbutylamine2+ + log_k 7.77 + delta_h 0 kcal Ag+ + Glutamate-2 = AgGlutamate- - log_k 3.79 - delta_h 0 kcal -Ag+ + 2Glutamate-2 = AgGlutamate2-3 - log_k 6.55 - delta_h 0 kcal + log_k 3.79 + delta_h 0 kcal +Ag+ + 2 Glutamate-2 = AgGlutamate2-3 + log_k 6.55 + delta_h 0 kcal Ag+ + Nta-3 = AgNta-2 - log_k 5.36 - delta_h 0 kcal + log_k 5.36 + delta_h 0 kcal Ag+ + Edta-4 = AgEdta-3 - log_k 7.355 - delta_h 0 kcal -Ag+ + 2Edta-4 = AgEdta2-7 - log_k 11.355 - delta_h 0 kcal + log_k 7.355 + delta_h 0 kcal +Ag+ + 2 Edta-4 = AgEdta2-7 + log_k 11.355 + delta_h 0 kcal Ag+ + Edta-4 + H+ = AgHEdta-2 - log_k 3.36 - delta_h 0 kcal + log_k 3.36 + delta_h 0 kcal Ag+ + Two_methylpyridine = AgTwo_methylpyridine+ - log_k 2.32 - delta_h 0 kcal -Ag+ + 2Two_methylpyridine = AgTwo_methylpyridine2+ - log_k 4.68 - delta_h 0 kcal + log_k 2.32 + delta_h 0 kcal +Ag+ + 2 Two_methylpyridine = AgTwo_methylpyridine2+ + log_k 4.68 + delta_h 0 kcal Ag+ + Three_methylpyridine = AgThree_methylpyridine+ - log_k 2.2 - delta_h 0 kcal -Ag+ + 2Three_methylpyridine = AgThree_methylpyridine2+ - log_k 4.46 - delta_h 0 kcal + log_k 2.2 + delta_h 0 kcal +Ag+ + 2 Three_methylpyridine = AgThree_methylpyridine2+ + log_k 4.46 + delta_h 0 kcal Ag+ + Four_methylpyridine = AgFour_methylpyridine+ - log_k 2.21 - delta_h 0 kcal -Ag+ + 2Four_methylpyridine = AgFour_methylpyridine2+ - log_k 4.67 - delta_h 0 kcal + log_k 2.21 + delta_h 0 kcal +Ag+ + 2 Four_methylpyridine = AgFour_methylpyridine2+ + log_k 4.67 + delta_h 0 kcal Ag+ + Npropylamine = AgNpropylamine+ - log_k 3.47 - delta_h 0 kcal -Ag+ + 2Npropylamine = AgNpropylamine2+ - log_k 7.51 - delta_h 0 kcal + log_k 3.47 + delta_h 0 kcal +Ag+ + 2 Npropylamine = AgNpropylamine2+ + log_k 7.51 + delta_h 0 kcal Zn+2 + Glutamate-2 = ZnGlutamate - log_k 3.79 - delta_h 0 kcal -Zn+2 + 2Glutamate-2 = ZnGlutamate2-2 - log_k 8.25 - delta_h 0 kcal -Zn+2 + 3Glutamate-2 = ZnGlutamate3-4 - log_k 9.8 - delta_h 0 kcal + log_k 3.79 + delta_h 0 kcal +Zn+2 + 2 Glutamate-2 = ZnGlutamate2-2 + log_k 8.25 + delta_h 0 kcal +Zn+2 + 3 Glutamate-2 = ZnGlutamate3-4 + log_k 9.8 + delta_h 0 kcal Zn+2 + Three_methylpyridine = ZnThree_methylpyridine+2 - log_k 1 - delta_h 0 kcal -Zn+2 + 2Three_methylpyridine = ZnThree_methylpyridine2+2 - log_k 2.1 - delta_h 0 kcal -Zn+2 + 3Three_methylpyridine = ZnThree_methylpyridine3+2 - log_k 2.6 - delta_h 0 kcal -Zn+2 + 4Three_methylpyridine = ZnThree_methylpyridine4+2 - log_k 3.7 - delta_h 0 kcal + log_k 1 + delta_h 0 kcal +Zn+2 + 2 Three_methylpyridine = ZnThree_methylpyridine2+2 + log_k 2.1 + delta_h 0 kcal +Zn+2 + 3 Three_methylpyridine = ZnThree_methylpyridine3+2 + log_k 2.6 + delta_h 0 kcal +Zn+2 + 4 Three_methylpyridine = ZnThree_methylpyridine4+2 + log_k 3.7 + delta_h 0 kcal Zn+2 + Glycine- = ZnGlycine+ - log_k 5.38 - delta_h 0 kcal -Zn+2 + 2Glycine- = ZnGlycine2 - log_k 9.81 - delta_h 0 kcal -Zn+2 + 3Glycine- = ZnGlycine3- - log_k 12.3 - delta_h 0 kcal + log_k 5.38 + delta_h 0 kcal +Zn+2 + 2 Glycine- = ZnGlycine2 + log_k 9.81 + delta_h 0 kcal +Zn+2 + 3 Glycine- = ZnGlycine3- + log_k 12.3 + delta_h 0 kcal Zn+2 + Citrate-3 = ZnCitrate- - log_k 6.1 - delta_h 0 kcal -Zn+2 + 2Citrate-3 = ZnCitrate2-4 - log_k 6.7 - delta_h 0 kcal + log_k 6.1 + delta_h 0 kcal +Zn+2 + 2 Citrate-3 = ZnCitrate2-4 + log_k 6.7 + delta_h 0 kcal Zn+2 + Citrate-3 + H+ = ZnCitrateH - log_k 3.78 - delta_h 0 kcal -Zn+2 + Citrate-3 + 2H+ = ZnCitrateH2+ - log_k 1.68 - delta_h 0 kcal + log_k 3.78 + delta_h 0 kcal +Zn+2 + Citrate-3 + 2 H+ = ZnCitrateH2+ + log_k 1.68 + delta_h 0 kcal Zn+2 + Phthalate-2 = ZnPhthalate - log_k 2.91 - delta_h 0 kcal -Zn+2 + 2Phthalate-2 = ZnPhthalate2-2 - log_k 4.2 - delta_h 0 kcal + log_k 2.91 + delta_h 0 kcal +Zn+2 + 2 Phthalate-2 = ZnPhthalate2-2 + log_k 4.2 + delta_h 0 kcal Pb+2 + Glutamate-2 = PbGlutamate - log_k 4.7 - delta_h 0 kcal -Pb+2 + 2Glutamate-2 = PbGlutamate2-2 - log_k 7.55 - delta_h 0 kcal + log_k 4.7 + delta_h 0 kcal +Pb+2 + 2 Glutamate-2 = PbGlutamate2-2 + log_k 7.55 + delta_h 0 kcal Pb+2 + Edta-4 = PbEdta-2 - log_k 17.88 - delta_h 0 kcal + log_k 17.88 + delta_h 0 kcal Pb+2 + Phthalate-2 = PbPhthalate - log_k 2.78 - delta_h 0 kcal -Pb+2 + 2Phthalate-2 = PbPhthalate2-2 - log_k 4.01 - delta_h 0 kcal + log_k 2.78 + delta_h 0 kcal +Pb+2 + 2 Phthalate-2 = PbPhthalate2-2 + log_k 4.01 + delta_h 0 kcal Pb+2 + Phthalate-2 + H+ = PbPhthalateH+ - log_k 6.56 - delta_h 0 kcal -Pb+2 + 4Acetate- = PbAcetate4-2 - log_k 3.4 - delta_h 0 kcal + log_k 6.56 + delta_h 0 kcal +Pb+2 + 4 Acetate- = PbAcetate4-2 + log_k 3.4 + delta_h 0 kcal Cu+2 + Nta-3 = CuNta- - log_k 13.1 - delta_h 0 kcal -Cu+2 + 2Nta-3 = CuNta2-4 - log_k 17.5 - delta_h 0 kcal + log_k 13.1 + delta_h 0 kcal +Cu+2 + 2 Nta-3 = CuNta2-4 + log_k 17.5 + delta_h 0 kcal Cu+2 + Methylamine = CuMethylamine+2 - log_k 4.11 - delta_h 0 kcal -Cu+2 + 3Methylamine = CuMethylamine3+2 - log_k 10.21 - delta_h 0 kcal -Cu+2 + 4Methylamine = CuMethylamine4+2 - log_k 12.08 - delta_h 0 kcal + log_k 4.11 + delta_h 0 kcal +Cu+2 + 3 Methylamine = CuMethylamine3+2 + log_k 10.21 + delta_h 0 kcal +Cu+2 + 4 Methylamine = CuMethylamine4+2 + log_k 12.08 + delta_h 0 kcal Cu+2 + Three_methylpyridine = CuThree_methylpyridine+2 - log_k 2.74 - delta_h 0 kcal -Cu+2 + 2Three_methylpyridine = CuThree_methylpyridine2+2 - log_k 4.8 - delta_h 0 kcal -Cu+2 + 3Three_methylpyridine = CuThree_methylpyridine3+2 - log_k 6.3 - delta_h 0 kcal -Cu+2 + 4Three_methylpyridine = CuThree_methylpyridine4+2 - log_k 7.2 - delta_h 0 kcal + log_k 2.74 + delta_h 0 kcal +Cu+2 + 2 Three_methylpyridine = CuThree_methylpyridine2+2 + log_k 4.8 + delta_h 0 kcal +Cu+2 + 3 Three_methylpyridine = CuThree_methylpyridine3+2 + log_k 6.3 + delta_h 0 kcal +Cu+2 + 4 Three_methylpyridine = CuThree_methylpyridine4+2 + log_k 7.2 + delta_h 0 kcal Cu+2 + Four_methylpyridine = CuFour_methylpyridine+2 - log_k 2.88 - delta_h 0 kcal -Cu+2 + 2Four_methylpyridine = CuFour_methylpyridine2+2 - log_k 5.16 - delta_h 0 kcal -Cu+2 + 3Four_methylpyridine = CuFour_methylpyridine3+2 - log_k 6.77 - delta_h 0 kcal -Cu+2 + 4Four_methylpyridine = CuFour_methylpyridine4+2 - log_k 8.08 - delta_h 0 kcal -Cu+2 + 5Four_methylpyridine = CuFour_methylpyridine5+2 - log_k 8.3 - delta_h 0 kcal + log_k 2.88 + delta_h 0 kcal +Cu+2 + 2 Four_methylpyridine = CuFour_methylpyridine2+2 + log_k 5.16 + delta_h 0 kcal +Cu+2 + 3 Four_methylpyridine = CuFour_methylpyridine3+2 + log_k 6.77 + delta_h 0 kcal +Cu+2 + 4 Four_methylpyridine = CuFour_methylpyridine4+2 + log_k 8.08 + delta_h 0 kcal +Cu+2 + 5 Four_methylpyridine = CuFour_methylpyridine5+2 + log_k 8.3 + delta_h 0 kcal # Duplicate entry #Cu+2 + Glutamate-2 = CuGlutamate # log_k 8.33 # delta_h 0 kcal Cu+2 + Citrate-3 = CuCitrate- - log_k 7.26 - delta_h 0 kcal -Cu+2 + 2Citrate-3 = CuCitrate2-4 - log_k 8.72 - delta_h 0 kcal + log_k 7.26 + delta_h 0 kcal +Cu+2 + 2 Citrate-3 = CuCitrate2-4 + log_k 8.72 + delta_h 0 kcal Cu+2 + Citrate-3 + H+ = CuHCitrate - log_k 4.27 - delta_h 0 kcal -Cu+2 + Citrate-3 + 2H+ = CuH2Citrate+ - log_k 2.2 - delta_h 0 kcal + log_k 4.27 + delta_h 0 kcal +Cu+2 + Citrate-3 + 2 H+ = CuH2Citrate+ + log_k 2.2 + delta_h 0 kcal Cu+2 + Isovalerate- = CuIsovalerate+ - log_k 2.08 - delta_h 0 kcal + log_k 2.08 + delta_h 0 kcal Cu+2 + Phthalate-2 = CuPhthalate - log_k 4.04 - delta_h 0 kcal + log_k 4.04 + delta_h 0 kcal Cu+2 + Phthalate-2 + H+ = CuPhthalateH+ - log_k 6.74 - delta_h 0 kcal - -gamma 4 0 + log_k 6.74 + delta_h 0 kcal + -gamma 4 0 Cu+2 + Valerate- = CuValerate+ - log_k 2.12 - delta_h 0 kcal -Cu+2 + 2Valerate- = CuValerate2 - log_k 3 - delta_h 0 kcal + log_k 2.12 + delta_h 0 kcal +Cu+2 + 2 Valerate- = CuValerate2 + log_k 3 + delta_h 0 kcal Ba+2 + Edta-4 = BaEdta-2 - log_k 8 - delta_h 0 kcal + log_k 8 + delta_h 0 kcal Ba+2 + Citrate-3 = BaCitrate- - log_k 4.06 - delta_h 0 kcal + log_k 4.06 + delta_h 0 kcal Ba+2 + Citrate-3 + H+ = BaCitrateH - log_k 2.7 - delta_h 0 kcal -Ba+2 + Citrate-3 + 2H+ = BaCitrateH2+ - log_k 1.27 - delta_h 0 kcal + log_k 2.7 + delta_h 0 kcal +Ba+2 + Citrate-3 + 2 H+ = BaCitrateH2+ + log_k 1.27 + delta_h 0 kcal Ba+2 + Propanoate- = BaPropanoate+ - log_k 0.34 - delta_h 0 kcal + log_k 0.34 + delta_h 0 kcal Ba+2 + Butanoate- = BaButanoate+ - log_k 0.94 - delta_h 0 kcal + log_k 0.94 + delta_h 0 kcal Cr+2 + Edta-4 = CrEdta-2 - log_k 13.61 - delta_h 0 kcal + log_k 13.61 + delta_h 0 kcal Ni+2 + Two_methylpyridine = NiTwo_methylpyridine+2 - log_k 0.4 - delta_h 0 kcal + log_k 0.4 + delta_h 0 kcal Ni+2 + Three_methylpyridine = NiThree_methylpyridine+2 - log_k 2.02 - delta_h 0 kcal -Ni+2 + 2Three_methylpyridine = NiThree_methylpyridine2+2 - log_k 3.3 - delta_h 0 kcal -Ni+2 + 3Three_methylpyridine = NiThree_methylpyridine3+2 - log_k 4.1 - delta_h 0 kcal -Ni+2 + 4Three_methylpyridine = NiThree_methylpyridine4+2 - log_k 4.6 - delta_h 0 kcal + log_k 2.02 + delta_h 0 kcal +Ni+2 + 2 Three_methylpyridine = NiThree_methylpyridine2+2 + log_k 3.3 + delta_h 0 kcal +Ni+2 + 3 Three_methylpyridine = NiThree_methylpyridine3+2 + log_k 4.1 + delta_h 0 kcal +Ni+2 + 4 Three_methylpyridine = NiThree_methylpyridine4+2 + log_k 4.6 + delta_h 0 kcal Ni+2 + Four_methylpyridine = NiFour_methylpyridine+2 - log_k 2.11 - delta_h 0 kcal -Ni+2 + 2Four_methylpyridine = NiFour_methylpyridine2+2 - log_k 3.59 - delta_h 0 kcal -Ni+2 + 3Four_methylpyridine = NiFour_methylpyridine3+2 - log_k 4.34 - delta_h 0 kcal -Ni+2 + 4Four_methylpyridine = NiFour_methylpyridine4+2 - log_k 4.7 - delta_h 0 kcal - -gamma 0 0.04 -Ni+2 + Diethylamine = NiDiethylamine1+2 - log_k 2.78 - delta_h 0 kcal -Ni+2 + 2Diethylamine = NiDiethylamine2+2 - log_k 4.97 - delta_h 0 kcal -Ni+2 + 3Diethylamine = NiDiethylamine3+2 - log_k 6.72 - delta_h 0 kcal -Ni+2 + 4Diethylamine = NiDiethylamine4+2 - log_k 7.93 - delta_h 0 kcal -Ni+2 + 5Diethylamine = NiDiethylamine5+2 - log_k 8.87 - delta_h 0 kcal -Ni+2 + 3Glycine- = NiGlycine3- - log_k 14.2 - delta_h 0 kcal + log_k 2.11 + delta_h 0 kcal +Ni+2 + 2 Four_methylpyridine = NiFour_methylpyridine2+2 + log_k 3.59 + delta_h 0 kcal +Ni+2 + 3 Four_methylpyridine = NiFour_methylpyridine3+2 + log_k 4.34 + delta_h 0 kcal +Ni+2 + 4 Four_methylpyridine = NiFour_methylpyridine4+2 + log_k 4.7 + delta_h 0 kcal + -gamma 0 0.04 +Ni+2 + Diethylamine = NiDiethylamine+2 + log_k 2.78 + delta_h 0 kcal +Ni+2 + 2 Diethylamine = NiDiethylamine2+2 + log_k 4.97 + delta_h 0 kcal +Ni+2 + 3 Diethylamine = NiDiethylamine3+2 + log_k 6.72 + delta_h 0 kcal +Ni+2 + 4 Diethylamine = NiDiethylamine4+2 + log_k 7.93 + delta_h 0 kcal +Ni+2 + 5 Diethylamine = NiDiethylamine5+2 + log_k 8.87 + delta_h 0 kcal +Ni+2 + 3 Glycine- = NiGlycine3- + log_k 14.2 + delta_h 0 kcal Cd+2 + Three_methylpyridine = CdThree_methylpyridine+2 - log_k 1.62 - delta_h 0 kcal -Cd+2 + 2Three_methylpyridine = CdThree_methylpyridine2+2 - log_k 2.8 - delta_h 0 kcal -Cd+2 + 3Three_methylpyridine = CdThree_methylpyridine3+2 - log_k 3.6 - delta_h 0 kcal -Cd+2 + 4Three_methylpyridine = CdThree_methylpyridine4+2 - log_k 4 - delta_h 0 kcal + log_k 1.62 + delta_h 0 kcal +Cd+2 + 2 Three_methylpyridine = CdThree_methylpyridine2+2 + log_k 2.8 + delta_h 0 kcal +Cd+2 + 3 Three_methylpyridine = CdThree_methylpyridine3+2 + log_k 3.6 + delta_h 0 kcal +Cd+2 + 4 Three_methylpyridine = CdThree_methylpyridine4+2 + log_k 4 + delta_h 0 kcal Cd+2 + Four_methylpyridine = CdFour_methylpyridine+2 - log_k 1.51 - delta_h 0 kcal -Cd+2 + 2Four_methylpyridine = CdFour_methylpyridine2+2 - log_k 2.5 - delta_h 0 kcal -Cd+2 + 3Four_methylpyridine = CdFour_methylpyridine3+2 - log_k 2.9 - delta_h 0 kcal -Cd+2 + 4Four_methylpyridine = CdFour_methylpyridine4+2 - log_k 4 - delta_h 0 kcal -Cd+2 + 3Glycine- = CdGlycine3- - log_k 10.7 - delta_h 0 kcal -Cd+2 + 2Phthalate-2 = CdPhthalate2-2 - log_k 2.88 - delta_h 0 kcal + log_k 1.51 + delta_h 0 kcal +Cd+2 + 2 Four_methylpyridine = CdFour_methylpyridine2+2 + log_k 2.5 + delta_h 0 kcal +Cd+2 + 3 Four_methylpyridine = CdFour_methylpyridine3+2 + log_k 2.9 + delta_h 0 kcal +Cd+2 + 4 Four_methylpyridine = CdFour_methylpyridine4+2 + log_k 4 + delta_h 0 kcal +Cd+2 + 3 Glycine- = CdGlycine3- + log_k 10.7 + delta_h 0 kcal +Cd+2 + 2 Phthalate-2 = CdPhthalate2-2 + log_k 2.88 + delta_h 0 kcal Cd+2 + Phthalate-2 + H+ = CdPhthalateH+ - log_k 5.88 - delta_h 0 kcal + log_k 5.88 + delta_h 0 kcal Cd+2 + Isovalerate- = CdIsovalerate+ - log_k 1.34 - delta_h 0 kcal -Cd+2 + 2Isovalerate- = CdIsovalerate2 - log_k 2.3 - delta_h 0 kcal -Cd+2 + 3Isovalerate- = CdIsovalerate3- - log_k 2.5 - delta_h 0 kcal -Cd+2 + 4Isovalerate- = CdIsovalerate4-2 - log_k 2 - delta_h 0 kcal -0.5Hg2+2 + Formate- = HgFormate - log_k 2.94 - delta_h 0 kcal -0.5Hg2+2 + 2Formate- = HgFormate2- - log_k 5.45 - delta_h 0 kcal -0.5Hg2+2 + Acetate- = HgAcetate - log_k 7.14 - delta_h 0 kcal -0.5Hg2+2 + 2Acetate- = HgAcetate2- - log_k 13.26 - delta_h 0 kcal -0.5Hg2+2 + Propanoate- = HgPropanoate - log_k 3.72 - delta_h 0 kcal -0.5Hg2+2 + 2Propanoate- = HgPropanoate2- - log_k 6.99 - delta_h 0 kcal -Hg(OH)2 + Propanoate- + 2H+ = HgPropanoate+ + 2H2O - log_k 9.417 - delta_h 0 kcal -Hg(OH)2 + 2Propanoate- + 2H+ = HgPropanoate2 + 2H2O - log_k 13.107 - delta_h 0 kcal + log_k 1.34 + delta_h 0 kcal +Cd+2 + 2 Isovalerate- = CdIsovalerate2 + log_k 2.3 + delta_h 0 kcal +Cd+2 + 3 Isovalerate- = CdIsovalerate3- + log_k 2.5 + delta_h 0 kcal +Cd+2 + 4 Isovalerate- = CdIsovalerate4-2 + log_k 2 + delta_h 0 kcal +0.5 Hg2+2 + Formate- = HgFormate + log_k 2.94 + delta_h 0 kcal +0.5 Hg2+2 + 2 Formate- = HgFormate2- + log_k 5.45 + delta_h 0 kcal +0.5 Hg2+2 + Acetate- = HgAcetate + log_k 7.14 + delta_h 0 kcal +0.5 Hg2+2 + 2 Acetate- = HgAcetate2- + log_k 13.26 + delta_h 0 kcal +0.5 Hg2+2 + Propanoate- = HgPropanoate + log_k 3.72 + delta_h 0 kcal +0.5 Hg2+2 + 2 Propanoate- = HgPropanoate2- + log_k 6.99 + delta_h 0 kcal +Hg(OH)2 + Propanoate- + 2 H+ = HgPropanoate+ + 2 H2O + log_k 9.417 + delta_h 0 kcal +Hg(OH)2 + 2 Propanoate- + 2 H+ = HgPropanoate2 + 2 H2O + log_k 13.107 + delta_h 0 kcal Tl+ + Citrate-3 = TlCitrate-2 - log_k 1.61 - delta_h 0 kcal + log_k 1.61 + delta_h 0 kcal Tl+ + Nta-3 = TlNta-2 - log_k 4.71 - delta_h 0 kcal + log_k 4.71 + delta_h 0 kcal Tl+ + Edta-4 = TlEdta-3 - log_k 6.41 - delta_h 0 kcal + log_k 6.41 + delta_h 0 kcal Tl+ + Acetate- = TlAcetate - log_k -0.11 - delta_h 0 kcal + log_k -0.11 + delta_h 0 kcal Zn+2 + Edta-4 = ZnEdta-2 - log_k 16.44 - delta_h 0 kcal + log_k 16.44 + delta_h 0 kcal Zn+2 + Edta-4 + H+ = ZnHEdta- - log_k 9 - delta_h 0 kcal + log_k 9 + delta_h 0 kcal Zn+2 + Acetate- = ZnAcetate+ - log_k 1.57 - delta_h 0 kcal -Zn+2 + 2Acetate- = ZnAcetate2 - log_k 1.9 - delta_h 0 kcal -Zn+2 + 3Acetate- = ZnAcetate3- - log_k 1.57 - delta_h 0 kcal -Zn+2 + 4Acetate- = ZnAcetate4-2 - log_k 1.36 - delta_h 0 kcal + log_k 1.57 + delta_h 0 kcal +Zn+2 + 2 Acetate- = ZnAcetate2 + log_k 1.9 + delta_h 0 kcal +Zn+2 + 3 Acetate- = ZnAcetate3- + log_k 1.57 + delta_h 0 kcal +Zn+2 + 4 Acetate- = ZnAcetate4-2 + log_k 1.36 + delta_h 0 kcal Zn+2 + Diethylamine = ZnDiethylamine+2 - log_k 2.51 - delta_h 0 kcal -Zn+2 + 2Diethylamine = ZnDiethylamine2+2 - log_k 4.96 - delta_h 20 kcal -Zn+2 + 3Diethylamine = ZnDiethylamine3+2 - log_k 7.49 - delta_h 0 kcal -Zn+2 + 4Diethylamine = ZnDiethylamine4+2 - log_k 9.83 - delta_h 0 kcal + log_k 2.51 + delta_h 0 kcal +Zn+2 + 2 Diethylamine = ZnDiethylamine2+2 + log_k 4.96 + delta_h 20 kcal +Zn+2 + 3 Diethylamine = ZnDiethylamine3+2 + log_k 7.49 + delta_h 0 kcal +Zn+2 + 4 Diethylamine = ZnDiethylamine4+2 + log_k 9.83 + delta_h 0 kcal Zn+2 + Propanoate- = ZnPropanoate+ - log_k 0.72 - delta_h 0 kcal -Zn+2 + 2Propanoate- = ZnPropanoate2 - log_k 1.23 - delta_h 0 kcal -Zn+2 + 3Propanoate- = ZnPropanoate3- - log_k 1.82 - delta_h 0 kcal -Zn+2 + 4Propanoate- = ZnPropanoate4-2 - log_k 1.36 - delta_h 0 kcal + log_k 0.72 + delta_h 0 kcal +Zn+2 + 2 Propanoate- = ZnPropanoate2 + log_k 1.23 + delta_h 0 kcal +Zn+2 + 3 Propanoate- = ZnPropanoate3- + log_k 1.82 + delta_h 0 kcal +Zn+2 + 4 Propanoate- = ZnPropanoate4-2 + log_k 1.36 + delta_h 0 kcal Zn+2 + Butanoate- = ZnButanoate+ - log_k 0.983 - delta_h 0 kcal -Zn+2 + 2Butanoate- = ZnButanoate2 - log_k 1.65 - delta_h 0 kcal -Zn+2 + 3Butanoate- = ZnButanoate3- - log_k 1.69 - delta_h 0 kcal -Zn+2 + 4Butanoate- = ZnButanoate4-2 - log_k 2.05 - delta_h 0 kcal + log_k 0.983 + delta_h 0 kcal +Zn+2 + 2 Butanoate- = ZnButanoate2 + log_k 1.65 + delta_h 0 kcal +Zn+2 + 3 Butanoate- = ZnButanoate3- + log_k 1.69 + delta_h 0 kcal +Zn+2 + 4 Butanoate- = ZnButanoate4-2 + log_k 2.05 + delta_h 0 kcal Zn+2 + Npropylamine = ZnNpropylamine+2 - log_k 2.42 - delta_h 0 kcal -Zn+2 + 2Npropylamine = ZnNpropylamine2+2 - log_k 4.85 - delta_h 0 kcal -Zn+2 + 3Npropylamine = ZnNpropylamine3+2 - log_k 7.38 - delta_h 0 kcal -Zn+2 + 4Npropylamine = ZnNpropylamine4+2 - log_k 9.49 - delta_h 0 kcal -Zn+2 + Isopropylamine = ZnIsopropylamine1+2 - log_k 2.37 - delta_h 0 kcal -Zn+2 + 2Isopropylamine = ZnIsopropylamine2+2 - log_k 4.67 - delta_h 0 kcal -Zn+2 + 3Isopropylamine = ZnIsopropylamine3+2 - log_k 7.14 - delta_h 0 kcal -Zn+2 + 4Isopropylamine = ZnIsopropylamine4+2 - log_k 9.44 - delta_h 0 kcal + log_k 2.42 + delta_h 0 kcal +Zn+2 + 2 Npropylamine = ZnNpropylamine2+2 + log_k 4.85 + delta_h 0 kcal +Zn+2 + 3 Npropylamine = ZnNpropylamine3+2 + log_k 7.38 + delta_h 0 kcal +Zn+2 + 4 Npropylamine = ZnNpropylamine4+2 + log_k 9.49 + delta_h 0 kcal +Zn+2 + Isopropylamine = ZnIsopropylamine+2 + log_k 2.37 + delta_h 0 kcal +Zn+2 + 2 Isopropylamine = ZnIsopropylamine2+2 + log_k 4.67 + delta_h 0 kcal +Zn+2 + 3 Isopropylamine = ZnIsopropylamine3+2 + log_k 7.14 + delta_h 0 kcal +Zn+2 + 4 Isopropylamine = ZnIsopropylamine4+2 + log_k 9.44 + delta_h 0 kcal H+ + Citrate-3 = CitrateH-2 - log_k 6.33 - delta_h 0 kcal -2H+ + Citrate-3 = CitrateH2- - log_k 11.05 - delta_h 0 kcal -3H+ + Citrate-3 = CitrateH3 - log_k 14.18 - delta_h 0 kcal + log_k 6.33 + delta_h 0 kcal +2 H+ + Citrate-3 = CitrateH2- + log_k 11.05 + delta_h 0 kcal +3 H+ + Citrate-3 = CitrateH3 + log_k 14.18 + delta_h 0 kcal Ca+2 + Citrate-3 = CaCitrate- - log_k 4.73 - delta_h 0 kcal + log_k 4.73 + delta_h 0 kcal Ca+2 + Citrate-3 + H+ = CaCitrateH - log_k 3.02 - delta_h 0 kcal -Ca+2 + Citrate-3 + 2H+ = CaCitrateH2+ - log_k 1.29 - delta_h 0 kcal + log_k 3.02 + delta_h 0 kcal +Ca+2 + Citrate-3 + 2 H+ = CaCitrateH2+ + log_k 1.29 + delta_h 0 kcal Mn+2 + Citrate-3 = MnCitrate- - log_k 5.28 - delta_h 0 kcal + log_k 5.28 + delta_h 0 kcal Mn+2 + Citrate-3 + H+ = MnCitrateH - log_k 3.02 - delta_h 0 kcal + log_k 3.02 + delta_h 0 kcal Fe+2 + Citrate-3 = FeCitrate- - log_k 5.7 - delta_h 0 kcal + log_k 5.7 + delta_h 0 kcal Fe+2 + Citrate-3 + H+ = FeCitrateH - log_k 3.5 - delta_h 0 kcal + log_k 3.5 + delta_h 0 kcal Fe+3 + Citrate-3 = FeCitrate - log_k 12.55 - delta_h 0 kcal + log_k 12.55 + delta_h 0 kcal Fe+3 + Citrate-3 + H+ = FeCitrateH+ - log_k 19.8 - delta_h 0 kcal + log_k 19.8 + delta_h 0 kcal H+ + Ethylenediamine = HEthylenediamine+ - log_k 9.96 - delta_h 0 kcal -2H+ + Ethylenediamine = H2Ethylenediamine+2 - log_k 16.85 - delta_h 0 kcal + log_k 9.96 + delta_h 0 kcal +2 H+ + Ethylenediamine = H2Ethylenediamine+2 + log_k 16.85 + delta_h 0 kcal Cu+2 + Ethylenediamine = CuEthylenediamine+2 - log_k 10.49 - delta_h 0 kcal -Cu+2 + 2Ethylenediamine = CuEthylenediamine2+2 - log_k 19.62 - delta_h 0 kcal + log_k 10.49 + delta_h 0 kcal +Cu+2 + 2 Ethylenediamine = CuEthylenediamine2+2 + log_k 19.62 + delta_h 0 kcal Cd+2 + Ethylenediamine = CdEthylenediamine+2 - log_k 5.61 - delta_h 0 kcal -Cd+2 + 2Ethylenediamine = CdEthylenediamine2+2 - log_k 10.34 - delta_h 0 kcal -Cd+2 + 3Ethylenediamine = CdEthylenediamine3+2 - log_k 12.26 - delta_h 0 kcal + log_k 5.61 + delta_h 0 kcal +Cd+2 + 2 Ethylenediamine = CdEthylenediamine2+2 + log_k 10.34 + delta_h 0 kcal +Cd+2 + 3 Ethylenediamine = CdEthylenediamine3+2 + log_k 12.26 + delta_h 0 kcal Ag+ + Ethylenediamine = AgEthylenediamine+ - log_k 4.7 - delta_h 0 kcal -Ag+ + 2Ethylenediamine = AgEthylenediamine2+ - log_k 7.7 - delta_h 0 kcal + log_k 4.7 + delta_h 0 kcal +Ag+ + 2 Ethylenediamine = AgEthylenediamine2+ + log_k 7.7 + delta_h 0 kcal Ag+ + Ethylenediamine + H+ = AgEthylenediamineH+2 - log_k 7.31 - delta_h 0 kcal -2Ag+ + Ethylenediamine = Ag2Ethylenediamine+2 - log_k 1.43 - delta_h 0 kcal -2Ag+ + 2Ethylenediamine = Ag2Ethylenediamine2+2 - log_k 12.73 - delta_h 0 kcal + log_k 7.31 + delta_h 0 kcal +2 Ag+ + Ethylenediamine = Ag2Ethylenediamine+2 + log_k 1.43 + delta_h 0 kcal +2 Ag+ + 2 Ethylenediamine = Ag2Ethylenediamine2+2 + log_k 12.73 + delta_h 0 kcal Ni+2 + Ethylenediamine = NiEthylenediamine+2 - log_k 7.24 - delta_h 0 kcal -Ni+2 + 2Ethylenediamine = NiEthylenediamine2+2 - log_k 13.36 - delta_h 0 kcal -Ni+2 + 3Ethylenediamine = NiEthylenediamine3+2 - log_k 17.54 - delta_h 0 kcal + log_k 7.24 + delta_h 0 kcal +Ni+2 + 2 Ethylenediamine = NiEthylenediamine2+2 + log_k 13.36 + delta_h 0 kcal +Ni+2 + 3 Ethylenediamine = NiEthylenediamine3+2 + log_k 17.54 + delta_h 0 kcal Pb+2 + Ethylenediamine = PbEthylenediamine+2 - log_k 7 - delta_h 0 kcal -Pb+2 + 2Ethylenediamine = PbEthylenediamine2+2 - log_k 8.45 - delta_h 0 kcal + log_k 7 + delta_h 0 kcal +Pb+2 + 2 Ethylenediamine = PbEthylenediamine2+2 + log_k 8.45 + delta_h 0 kcal Zn+2 + Ethylenediamine = ZnEthylenediamine+2 - log_k 5.65 - delta_h 0 kcal -Zn+2 + 2Ethylenediamine = ZnEthylenediamine2+2 - log_k 10.62 - delta_h 0 kcal -Zn+2 + 3Ethylenediamine = ZnEthylenediamine3+2 - log_k 13.83 - delta_h 0 kcal + log_k 5.65 + delta_h 0 kcal +Zn+2 + 2 Ethylenediamine = ZnEthylenediamine2+2 + log_k 10.62 + delta_h 0 kcal +Zn+2 + 3 Ethylenediamine = ZnEthylenediamine3+2 + log_k 13.83 + delta_h 0 kcal Mn+2 + Ethylenediamine = MnEthylenediamine+2 - log_k 2.67 - delta_h 0 kcal -Mn+2 + 2Ethylenediamine = MnEthylenediamine2+2 - log_k 4.2 - delta_h 0 kcal + log_k 2.67 + delta_h 0 kcal +Mn+2 + 2 Ethylenediamine = MnEthylenediamine2+2 + log_k 4.2 + delta_h 0 kcal Fe+2 + Ethylenediamine = FeEthylenediamine+2 - log_k 4.36 - delta_h 0 kcal -Fe+2 + 2Ethylenediamine = FeEthylenediamine2+2 - log_k 7.65 - delta_h 0 kcal -Fe+2 + 3Ethylenediamine = FeEthylenediamine3+2 - log_k 9.68 - delta_h 0 kcal + log_k 4.36 + delta_h 0 kcal +Fe+2 + 2 Ethylenediamine = FeEthylenediamine2+2 + log_k 7.65 + delta_h 0 kcal +Fe+2 + 3 Ethylenediamine = FeEthylenediamine3+2 + log_k 9.68 + delta_h 0 kcal H+ + Nta-3 = NtaH-2 - log_k 10.334 - delta_h 0 kcal -2H+ + Nta-3 = NtaH2- - log_k 13.27 - delta_h 0 kcal -3H+ + Nta-3 = NtaH3 - log_k 14.12 - delta_h 0 kcal + log_k 10.334 + delta_h 0 kcal +2 H+ + Nta-3 = NtaH2- + log_k 13.27 + delta_h 0 kcal +3 H+ + Nta-3 = NtaH3 + log_k 14.12 + delta_h 0 kcal H+ + Edta-4 = EdtaH-3 - log_k 9.96 - delta_h 0 kcal -2H+ + Edta-4 = EdtaH2-2 - log_k 16.21 - delta_h 0 kcal -3H+ + Edta-4 = EdtaH3- - log_k 18.86 - delta_h 0 kcal -4H+ + Edta-4 = EdtaH4 - log_k 20.93 - delta_h 0 kcal + log_k 9.96 + delta_h 0 kcal +2 H+ + Edta-4 = EdtaH2-2 + log_k 16.21 + delta_h 0 kcal +3 H+ + Edta-4 = EdtaH3- + log_k 18.86 + delta_h 0 kcal +4 H+ + Edta-4 = EdtaH4 + log_k 20.93 + delta_h 0 kcal H+ + Propanoate- = PropanoateH - log_k 4.874 - delta_h 0 kcal + log_k 4.874 + delta_h 0 kcal H+ + Methylamine = MethylamineH+ - log_k 10.72 - delta_h 0 kcal + log_k 10.72 + delta_h 0 kcal H+ + Hexylamine = HexylamineH+ - log_k 10.63 - delta_h 0 kcal + log_k 10.63 + delta_h 0 kcal H+ + Butanoate- = ButanoateH - log_k 4.73 - delta_h 0 kcal -4H+ + Nta-3 = NtaH4+ - log_k 16.224 - delta_h 0 kcal -5H+ + Edta-4 = EdtaH5+ - log_k 23.464 - delta_h 0 kcal + log_k 4.73 + delta_h 0 kcal +4 H+ + Nta-3 = NtaH4+ + log_k 16.224 + delta_h 0 kcal +5 H+ + Edta-4 = EdtaH5+ + log_k 23.464 + delta_h 0 kcal H+ + Diethylamine = DiethylamineH+ - log_k 10.774 - delta_h 0 kcal + log_k 10.774 + delta_h 0 kcal H+ + Trimethylamine = TrimethylamineH+ - log_k 9.8 - delta_h 0 kcal + log_k 9.8 + delta_h 0 kcal H+ + Two_methylpyridine = Two_methylpyridineH+ - log_k 5.95 - delta_h 0 kcal + log_k 5.95 + delta_h 0 kcal H+ + Three_methylpyridine = Three_methylpyridineH+ - log_k 5.7 - delta_h 0 kcal + log_k 5.7 + delta_h 0 kcal H+ + Four_methylpyridine = Four_methylpyridineH+ - log_k 6 - delta_h 0 kcal + log_k 6 + delta_h 0 kcal H+ + Npropylamine = NpropylamineH+ - log_k 10.8 - delta_h 0 kcal -3H+ + Glutamate-2 = GlutamateH3+ - log_k 16.6 - delta_h 0 kcal + log_k 10.8 + delta_h 0 kcal +3 H+ + Glutamate-2 = GlutamateH3+ + log_k 16.6 + delta_h 0 kcal H+ + Formate- = FormateH - log_k 3.745 - delta_h 0 kcal + log_k 3.745 + delta_h 0 kcal H+ + Isovalerate- = IsovalerateH - log_k 4.781 - delta_h 0 kcal + log_k 4.781 + delta_h 0 kcal H+ + Isobutyrate- = IsobutyrateH - log_k 4.849 - delta_h 0 kcal + log_k 4.849 + delta_h 0 kcal H+ + Valerate- = ValerateH - log_k 4.843 - delta_h 0 kcal + log_k 4.843 + delta_h 0 kcal Cd+2 + Edta-4 = CdEdta-2 - log_k 16.275 - delta_h 0 kcal + log_k 16.275 + delta_h 0 kcal Cd+2 + Nta-3 = CdNta- - log_k 9.4 - delta_h 0 kcal -Cd+2 + 2Nta-3 = CdNta2-4 - log_k 14.3 - delta_h 0 kcal + log_k 9.4 + delta_h 0 kcal +Cd+2 + 2 Nta-3 = CdNta2-4 + log_k 14.3 + delta_h 0 kcal Mg+2 + Ethylenediamine = MgEthylenediamine+2 - log_k 0.37 - delta_h 0 kcal + log_k 0.37 + delta_h 0 kcal Ca+2 + Ethylenediamine = CaEthylenediamine+2 - log_k 0.1 - delta_h 0 kcal + log_k 0.1 + delta_h 0 kcal Mg+2 + Citrate-3 = MgCitrate- - log_k 3.37 - delta_h 0 kcal + log_k 3.37 + delta_h 0 kcal Mg+2 + Citrate-3 + H+ = MgCitrateH - log_k 8.17 - delta_h 0 kcal -Mg+2 + Citrate-3 + 2H+ = MgCitrateH2+ - log_k 11.59 - delta_h 0 kcal + log_k 8.17 + delta_h 0 kcal +Mg+2 + Citrate-3 + 2 H+ = MgCitrateH2+ + log_k 11.59 + delta_h 0 kcal Na+ + Acetate- = NaAcetate - log_k -0.18 - delta_h 0 kcal + log_k -0.18 + delta_h 0 kcal Na+ + Phthalate-2 = NaPhthalate- - log_k 0.7 - delta_h 0 kcal + log_k 0.7 + delta_h 0 kcal Mg+2 + Acetate- = MgAcetate+ - log_k 1.27 - delta_h 0 kcal + log_k 1.27 + delta_h 0 kcal Mg+2 + Propanoate- = MgPropanoate+ - log_k 0.54 - delta_h 0 kcal + log_k 0.54 + delta_h 0 kcal Mg+2 + Butanoate- = MgButanoate+ - log_k 0.53 - delta_h 0 kcal + log_k 0.53 + delta_h 0 kcal Ca+2 + Acetate- = CaAcetate+ - log_k 1.18 - delta_h 0 kcal + log_k 1.18 + delta_h 0 kcal Ca+2 + Isophthalate-2 = CaIsophthalate - log_k 2 - delta_h 0 kcal + log_k 2 + delta_h 0 kcal Ca+2 + Propanoate- = CaPropanoate+ - log_k 0.5 - delta_h 0 kcal + log_k 0.5 + delta_h 0 kcal Ca+2 + Butanoate- = CaButanoate+ - log_k 0.51 - delta_h 0 kcal + log_k 0.51 + delta_h 0 kcal Ca+2 + Phthalate-2 = CaPhthalate - log_k 2.42 - delta_h 0 kcal + log_k 2.42 + delta_h 0 kcal Mn+2 + Acetate- = MnAcetate+ - log_k 1.4 - delta_h 0 kcal + log_k 1.4 + delta_h 0 kcal Fe+2 + Acetate- = FeAcetate+ - log_k 1.4 - delta_h 0 kcal -Hg(OH)2 + Acetate- + 2H+ = HgAcetate+ + 2H2O - log_k 9.417 - delta_h 0 kcal -Hg(OH)2 + 2Acetate- + 2H+ = HgAcetate2 + 2H2O - log_k 13.11 - delta_h 0 kcal -Hg(OH)2 + 3Acetate- + 2H+ = HgAcetate3- + 2H2O - log_k 19.38 - delta_h 0 kcal -Hg(OH)2 + 4Acetate- + 2H+ = HgAcetate4-2 + 2H2O - log_k 23.16 - delta_h 0 kcal + log_k 1.4 + delta_h 0 kcal +Hg(OH)2 + Acetate- + 2 H+ = HgAcetate+ + 2 H2O + log_k 9.417 + delta_h 0 kcal +Hg(OH)2 + 2 Acetate- + 2 H+ = HgAcetate2 + 2 H2O + log_k 13.11 + delta_h 0 kcal +Hg(OH)2 + 3 Acetate- + 2 H+ = HgAcetate3- + 2 H2O + log_k 19.38 + delta_h 0 kcal +Hg(OH)2 + 4 Acetate- + 2 H+ = HgAcetate4-2 + 2 H2O + log_k 23.16 + delta_h 0 kcal Fe+3 + Acetate- = FeAcetate+2 - log_k 3.21 - delta_h 0 kcal -Fe+3 + 2Acetate- = FeAcetate2+ - log_k 6.5 - delta_h 0 kcal -Fe+3 + 3Acetate- = FeAcetate3 - log_k 8.3 - delta_h 0 kcal + log_k 3.21 + delta_h 0 kcal +Fe+3 + 2 Acetate- = FeAcetate2+ + log_k 6.5 + delta_h 0 kcal +Fe+3 + 3 Acetate- = FeAcetate3 + log_k 8.3 + delta_h 0 kcal Ca+2 + Edta-4 = CaEdta-2 - log_k 12.4 - delta_h 0 kcal + log_k 12.4 + delta_h 0 kcal Ca+2 + Edta-4 + H+ = CaHEdta- - log_k 16 - delta_h 0 kcal + log_k 16 + delta_h 0 kcal Mg+2 + Edta-4 = MgEdta-2 - log_k 10.6 - delta_h 0 kcal + log_k 10.6 + delta_h 0 kcal Mg+2 + Edta-4 + H+ = MgHEdta- - log_k 15.1 - delta_h 0 kcal + log_k 15.1 + delta_h 0 kcal Fe+3 + Edta-4 = FeEdta- - log_k 27.7 - delta_h 0 kcal + log_k 27.7 + delta_h 0 kcal Fe+2 + Edta-4 = FeEdta-2 - log_k 16.1 - delta_h 0 kcal + log_k 16.1 + delta_h 0 kcal Fe+3 + Edta-4 + H+ = FeHEdta - log_k 29.2 - delta_h 0 kcal + log_k 29.2 + delta_h 0 kcal Fe+2 + Edta-4 + H+ = FeHEdta- - log_k 19.3 - delta_h 0 kcal + log_k 19.3 + delta_h 0 kcal Fe+3 + Edta-4 + H2O = FeOHEdta-2 + H+ - log_k 19.8 - delta_h 0 kcal -Fe+3 + Edta-4 + 2H2O = Fe(OH)2Edta-3 + 2H+ - log_k 9.7 - delta_h 0 kcal + log_k 19.8 + delta_h 0 kcal +Fe+3 + Edta-4 + 2 H2O = Fe(OH)2Edta-3 + 2 H+ + log_k 9.7 + delta_h 0 kcal Fe+2 + Edta-4 + H2O = FeOHEdta-3 + H+ - log_k 6.4 - delta_h 0 kcal -Fe+2 + Edta-4 + 2H2O = Fe(OH)2Edta-4 + 2H+ - log_k -4.3 - delta_h 0 kcal + log_k 6.4 + delta_h 0 kcal +Fe+2 + Edta-4 + 2 H2O = Fe(OH)2Edta-4 + 2 H+ + log_k -4.3 + delta_h 0 kcal Al+3 + Edta-4 = AlEdta- - log_k 18.9 - delta_h 0 kcal + log_k 18.9 + delta_h 0 kcal Al+3 + Edta-4 + H+ = AlHEdta - log_k 21.6 - delta_h 0 kcal + log_k 21.6 + delta_h 0 kcal K+ + Edta-4 = KEdta-3 - log_k 1.7 - delta_h 0 kcal + log_k 1.7 + delta_h 0 kcal Na+ + Edta-4 = NaEdta-3 - log_k 2.5 - delta_h 0 kcal + log_k 2.5 + delta_h 0 kcal PHASES Uraninite - UO2 + 4H+ = U+4 + 2H2O - log_k -4.7 - delta_h -18.63 kcal + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.7 + delta_h -18.63 kcal UO2(am) - UO2 + 4H+ = U+4 + 2H2O - log_k 0.934 - delta_h -26.23 kcal + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.934 + delta_h -26.23 kcal U4O9(C) - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.384 - delta_h -101.235 kcal + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.384 + delta_h -101.235 kcal U3O8(C) - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 21.107 + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 21.107 delta_h -116.02 kcal USiO4(C) - USiO4 + 4H+ = U+4 + H4SiO4 - log_k -7.62 + USiO4 + 4 H+ = U+4 + H4SiO4 + log_k -7.62 delta_h -14.548 kcal UF4(C) - UF4 = U+4 + 4F- - log_k -18.606 - delta_h -18.9 kcal + UF4 = U+4 + 4 F- + log_k -18.606 + delta_h -18.9 kcal UF4:2.5H2O - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -27.57 - delta_h -0.588 kcal + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -27.57 + delta_h -0.588 kcal U(HPO4)2 # Minteq equation: # U(HPO4)2 = U+4 + 2PO4-3 + 2H+ + 4H2O - U(HPO4)2 = U+4 + 2PO4-3 + 2H+ - log_k -51.584 - delta_h 3.84 kcal + U(HPO4)2 = U+4 + 2 PO4-3 + 2 H+ + log_k -51.584 + delta_h 3.84 kcal Ningyoite - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -2.27 kcal + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -2.27 kcal UO3(C) - UO3 + 2H+ = UO2+2 + H2O - log_k 7.719 + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.719 delta_h -19.315 kcal Gummite - UO3 + 2H+ = UO2+2 + H2O - log_k 10.403 + UO3 + 2 H+ = UO2+2 + H2O + log_k 10.403 delta_h -23.015 kcal B_UO2(OH)2 - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.544 - delta_h -13.73 kcal + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.544 + delta_h -13.73 kcal Schoepite - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.404 + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.404 delta_h -12.045 kcal Rutherfordine UO2CO3 = UO2+2 + CO3-2 - log_k -14.439 - delta_h -1.44 kcal - -analytical 4.54 -0.03318 -2716.0 + log_k -14.439 + delta_h -1.44 kcal + -analytical 4.54 -0.03318 -2716 (UO2)3(PO4)2 - (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 - log_k -49.037 - delta_h 94.9 kcal + (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3 + log_k -49.037 + delta_h 94.9 kcal H-Autunite - H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 - log_k -47.931 - delta_h -3.6 kcal + H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3 + log_k -47.931 + delta_h -3.6 kcal Na-Autunite - Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 - log_k -47.409 - delta_h -0.46 kcal + Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3 + log_k -47.409 + delta_h -0.46 kcal K-Autunite - K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 - log_k -48.244 - delta_h 5.86 kcal + K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3 + log_k -48.244 + delta_h 5.86 kcal Uramphite - (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 - log_k -51.749 - delta_h 9.7 kcal + (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3 + log_k -51.749 + delta_h 9.7 kcal Saleeite - Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 - log_k -43.646 - delta_h -20.18 kcal + Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3 + log_k -43.646 + delta_h -20.18 kcal Autunite - Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 - log_k -43.927 - delta_h -14.34 kcal + Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3 + log_k -43.927 + delta_h -14.34 kcal Sr-Autunite - Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 - log_k -44.457 - delta_h -13.05 kcal + Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3 + log_k -44.457 + delta_h -13.05 kcal Uranocircite - Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 - log_k -44.631 - delta_h -10.1 kcal + Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3 + log_k -44.631 + delta_h -10.1 kcal Bassetite - Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 - log_k -44.485 - delta_h -19.9 kcal + Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3 + log_k -44.485 + delta_h -19.9 kcal Torbernite - Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 - log_k -45.279 - delta_h -15.9 kcal + Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3 + log_k -45.279 + delta_h -15.9 kcal Przhevalskite - Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 - log_k -44.365 - delta_h -11 kcal + Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3 + log_k -44.365 + delta_h -11 kcal Uranophane - Ca(UO2)2(SiO3OH)2 + 6H+ = 2UO2+2 + Ca+2 + 2H4SiO4 - log_k 17.49 - delta_h -0 kcal + Ca(UO2)2(SiO3OH)2 + 6 H+ = 2 UO2+2 + Ca+2 + 2 H4SiO4 + log_k 17.49 + delta_h -0 kcal UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2NO3- - log_k 12.369 - delta_h -20.14 kcal + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 12.369 + delta_h -20.14 kcal UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O - log_k 4.851 - delta_h -6.06 kcal + UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O + log_k 4.851 + delta_h -6.06 kcal UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O - log_k 3.642 - delta_h -2.405 kcal + UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O + log_k 3.642 + delta_h -2.405 kcal UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O - log_k 2.3 - delta_h 4.77 kcal + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3 + delta_h 4.77 kcal Al(OH)3(a) - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.38 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.38 delta_h -27.045 kcal AlOHSO4 AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.23 - delta_h -0 kcal + log_k -3.23 + delta_h -0 kcal Al4(OH)10SO4 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 - delta_h -0 kcal + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 + delta_h -0 kcal AlumK - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.17 - delta_h 7.22 kcal + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 7.22 kcal Alunite - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.346 - delta_h 3.918 kcal + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.346 + delta_h 3.918 kcal Anhydrite CaSO4 = Ca+2 + SO4-2 - log_k -4.637 - delta_h -3.769 kcal + log_k -4.637 + delta_h -3.769 kcal Aragonite CaCO3 = Ca+2 + CO3-2 - log_k -8.36 - delta_h -2.615 kcal -# Minteq a_e has more constants than phreeqc, can not use + log_k -8.36 + delta_h -2.615 kcal +# Minteq a_e has more constants than phreeqc, can not use # -analytical_expression 10.21 -0.0217 0.0 0.0 5.170E-005 # This a_e is from wateq4f - -analytical -171.9773 -0.077993 2903.293 71.595 0.0 + -analytical -171.9773 -0.077993 2903.293 71.595 0 Artinite - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 delta_h -28.742 kcal BaF2 - BaF2 = Ba+2 + 2F- - log_k -5.76 - delta_h 1 kcal + BaF2 = Ba+2 + 2 F- + log_k -5.76 + delta_h 1 kcal Barite BaSO4 = Ba+2 + SO4-2 - log_k -9.976 - delta_h 6.28 kcal + log_k -9.976 + delta_h 6.28 kcal Boehmite - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.578 - delta_h -28.13 kcal + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.578 + delta_h -28.13 kcal Brucite - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.792 - delta_h -25.84 kcal + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.792 + delta_h -25.84 kcal Calcite CaCO3 = Ca+2 + CO3-2 - log_k -8.475 - delta_h -2.585 kcal - -analytical_expression 13.543 -0.0401 -3000.0 + log_k -8.475 + delta_h -2.585 kcal + -analytical_expression 13.543 -0.0401 -3000 Celestite SrSO4 = Sr+2 + SO4-2 - log_k -6.465 - delta_h -0.47 kcal + log_k -6.465 + delta_h -0.47 kcal Chalcedony - SiO2 + 2H2O = H4SiO4 - log_k -3.523 - delta_h 4.615 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -3.523 + delta_h 4.615 kcal Chrysotile - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.188 + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.188 delta_h -52.485 kcal Clinoenstatite - MgSiO3 + H2O + 2H+ = Mg+2 + H4SiO4 - log_k 11.338 + MgSiO3 + H2O + 2 H+ = Mg+2 + H4SiO4 + log_k 11.338 delta_h -20.015 kcal Cristobalite - SiO2 + 2H2O = H4SiO4 - log_k -3.587 - delta_h 5.5 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -3.587 + delta_h 5.5 kcal Diaspore - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.873 - delta_h -24.63 kcal + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.873 + delta_h -24.63 kcal Diopside - CaMgSi2O6 + 2H2O + 4H+ = Ca+2 + Mg+2 + 2H4SiO4 - log_k 19.886 - delta_h -32.28 kcal + CaMgSi2O6 + 2 H2O + 4 H+ = Ca+2 + Mg+2 + 2 H4SiO4 + log_k 19.886 + delta_h -32.28 kcal Dolomite - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17 - delta_h -8.29 kcal + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17 + delta_h -8.29 kcal Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.14 - delta_h 2.82 kcal + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.14 + delta_h 2.82 kcal Sepiolite(c) - Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 - log_k 15.913 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 15.913 delta_h -27.268 kcal Ferrihydrite - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 4.891 - delta_h -0 kcal + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 4.891 + delta_h -0 kcal Fe3(OH)8 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 - delta_h -0 kcal + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 + delta_h -0 kcal Fe(OH)2.7Cl0.3 - Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- - log_k -3.04 - delta_h -0 kcal + Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 + delta_h -0 kcal FeS(ppt) FeS + H+ = Fe+2 + HS- - log_k -3.915 - delta_h -0 kcal + log_k -3.915 + delta_h -0 kcal Fe2(SO4)3 - Fe2(SO4)3 = 2Fe+3 + 3SO4-2 - log_k 3.58 - delta_h -59.12 kcal + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.58 + delta_h -59.12 kcal Hydroxyapatite - Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O - log_k -44.199 - delta_h -0 kcal + Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O + log_k -44.199 + delta_h -0 kcal FCO3Apatite # FCO3APATITE = 9.496Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 39.39 kcal + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 39.39 kcal Fluorite - CaF2 = Ca+2 + 2F- - log_k -10.96 - delta_h 4.71 kcal -# Minteq a_e has more constants than phreeqc, can not use + CaF2 = Ca+2 + 2 F- + log_k -10.96 + delta_h 4.71 kcal +# Minteq a_e has more constants than phreeqc, can not use # -analytical_expression -109.25 -0.0024 3120.98 37.624 4.900E-007 2088.47 298.4 # This a_e is from wateq4f - -analytical 66.348 0.0 -4298.2 -25.271 0.0 + -analytical 66.348 0 -4298.2 -25.271 0 Forsterite - Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 - log_k 28.298 - delta_h -48.51 kcal + Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 + log_k 28.298 + delta_h -48.51 kcal Gibbsite(C) - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.77 - delta_h -22.8 kcal + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.77 + delta_h -22.8 kcal Al2O3 - Al2O3 + 6H+ = 2Al+3 + 3H2O - log_k 22.98 - delta_h -0 kcal + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 22.98 + delta_h -0 kcal Goethite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 0.5 - delta_h -14.48 kcal + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5 + delta_h -14.48 kcal Greenalite - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O - log_k 20.81 - delta_h -0 kcal + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 + delta_h -0 kcal Greigite - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 - delta_h -0 kcal + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 + delta_h -0 kcal Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O # # Log K gives too small a solubility < 10 mmol/L # # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K -# log_k -4.848 +# log_k -4.848 # delta_h 0.261 kcal - log_k -4.61 - delta_h 1 kJ + log_k -4.61 + delta_h 1 kJ Halite NaCl = Na+ + Cl- - log_k 1.582 - delta_h 0.918 kcal + log_k 1.582 + delta_h 0.918 kcal Hematite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -4.008 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -4.008 delta_h -30.845 kcal Huntite - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -25.76 kcal + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -25.76 kcal Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.766 - delta_h -52.21 kcal + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.766 + delta_h -52.21 kcal Jarosite-Na - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -11.2 - delta_h -36.18 kcal + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -11.2 + delta_h -36.18 kcal Jarosite-K - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -14.8 - delta_h -31.28 kcal + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -14.8 + delta_h -31.28 kcal Jarosite-H - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -12.1 - delta_h -55.15 kcal + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -12.1 + delta_h -55.15 kcal Mackinawite FeS + H+ = Fe+2 + HS- - log_k -4.648 - delta_h -0 kcal + log_k -4.648 + delta_h -0 kcal Magadiite - NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 - log_k -14.3 - delta_h -0 kcal + NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4 + log_k -14.3 + delta_h -0 kcal Maghemite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 - delta_h -0 kcal + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 + delta_h -0 kcal Magnesite MgCO3 = Mg+2 + CO3-2 - log_k -8.029 - delta_h -6.169 kcal + log_k -8.029 + delta_h -6.169 kcal Magnetite - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.737 - delta_h -50.46 kcal + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.737 + delta_h -50.46 kcal Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.47 - delta_h 2.86 kcal + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.47 + delta_h 2.86 kcal Mirabilite - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 - delta_h 18.987 kcal + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 + delta_h 18.987 kcal Natron - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 - delta_h 15.745 kcal + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 + delta_h 15.745 kcal Nesquehonite - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -5.621 - delta_h -5.789 kcal + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -5.621 + delta_h -5.789 kcal Phlogopite - KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 - log_k 66.3 - delta_h -86.36 kcal + KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4 + log_k 66.3 + delta_h -86.36 kcal Pyrite - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.479 - delta_h 11.3 kcal + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.479 + delta_h 11.3 kcal Quartz - SiO2 + 2H2O = H4SiO4 - log_k -4.006 - delta_h 6.22 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -4.006 + delta_h 6.22 kcal Sepiolite(a) - Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 - log_k 18.78 - delta_h -0 kcal + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.78 + delta_h -0 kcal Siderite FeCO3 = Fe+2 + CO3-2 - log_k -10.55 - delta_h -5.328 kcal + log_k -10.55 + delta_h -5.328 kcal SiO2(a) - SiO2 + 2H2O = H4SiO4 - log_k -3.018 - delta_h 4.44 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -3.018 + delta_h 4.44 kcal SiO2(am) - SiO2 + 2H2O = H4SiO4 - log_k -2.71 - delta_h 3.91 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 + delta_h 3.91 kcal SrF2 - SrF2 = Sr+2 + 2F- - log_k -8.54 - delta_h 1.25 kcal + SrF2 = Sr+2 + 2 F- + log_k -8.54 + delta_h 1.25 kcal Strengite - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -2.03 kcal + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -2.03 kcal Strontianite SrCO3 = Sr+2 + CO3-2 - log_k -9.25 - delta_h -0.69 kcal + log_k -9.25 + delta_h -0.69 kcal Talc - Mg3Si4O10(OH)2 + 4H2O + 6H+ = 3Mg+2 + 4H4SiO4 - log_k 23.055 + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + log_k 23.055 delta_h -35.005 kcal Thenardite - Na2SO4 = 2Na+ + SO4-2 - log_k -0.179 - delta_h -0.572 kcal + Na2SO4 = 2 Na+ + SO4-2 + log_k -0.179 + delta_h -0.572 kcal Thermonatrite - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.125 - delta_h -2.802 kcal + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.125 + delta_h -2.802 kcal Tremolite - Ca2Mg5Si8O22(OH)2 + 8H2O + 14H+ = 2Ca+2 + 5Mg+2 + 8H4SiO4 - log_k 56.546 + Ca2Mg5Si8O22(OH)2 + 8 H2O + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4 + log_k 56.546 delta_h -96.615 kcal Vivianite - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36 - delta_h -0 kcal + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 + delta_h -0 kcal Witherite BaCO3 = Ba+2 + CO3-2 - log_k -8.585 - delta_h 0.36 kcal + log_k -8.585 + delta_h 0.36 kcal Pyrolusite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 15.861 - delta_h -29.18 kcal + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 15.861 + delta_h -29.18 kcal Birnessite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 18.091 - delta_h -0 kcal + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 18.091 + delta_h -0 kcal Nsutite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 17.504 - delta_h -0 kcal + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 17.504 + delta_h -0 kcal Bixbyite - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.611 + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.611 delta_h -15.245 kcal Hausmannite - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.54 - delta_h -80.14 kcal + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.54 + delta_h -80.14 kcal Pyrocroite - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.088 - delta_h -22.59 kcal + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.088 + delta_h -22.59 kcal Manganite - MnOOH + 3H+ = Mn+3 + 2H2O - log_k -0.238 - delta_h -0 kcal + MnOOH + 3 H+ = Mn+3 + 2 H2O + log_k -0.238 + delta_h -0 kcal Rhodochrosite MnCO3 = Mn+2 + CO3-2 - log_k -10.41 - delta_h -2.079 kcal + log_k -10.41 + delta_h -2.079 kcal MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.71 - delta_h 17.38 kcal + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.71 + delta_h 17.38 kcal MnS(Green) MnS + H+ = Mn+2 + HS- - log_k 3.8 - delta_h -5.79 kcal + log_k 3.8 + delta_h -5.79 kcal MnSO4 MnSO4 = Mn+2 + SO4-2 - log_k 2.669 - delta_h -15.48 kcal + log_k 2.669 + delta_h -15.48 kcal Mn2(SO4)3 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -39.06 kcal + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -39.06 kcal Mn3(PO4)2 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 2.12 kcal + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 2.12 kcal CuMetal Cu = Cu+ + e- - log_k -8.76 - delta_h 17.13 kcal + log_k -8.76 + delta_h 17.13 kcal Nantokite CuCl = Cu+ + Cl- - log_k -6.76 - delta_h 9.98 kcal + log_k -6.76 + delta_h 9.98 kcal CuF CuF = Cu+ + F- - log_k 7.08 - delta_h -12.37 kcal + log_k 7.08 + delta_h -12.37 kcal Cuprite - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.55 - delta_h 6.245 kcal + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.55 + delta_h 6.245 kcal Chalcocite - Cu2S + H+ = 2Cu+ + HS- - log_k -34.619 - delta_h 49.35 kcal + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.619 + delta_h 49.35 kcal Djurleite - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.92 - delta_h 47.881 kcal + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 + delta_h 47.881 kcal Anilite - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 - delta_h 43.535 kcal + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 + delta_h 43.535 kcal BlaubleiII - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 - delta_h -0 kcal + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 + delta_h -0 kcal BlaubleiI - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 - delta_h -0 kcal + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 + delta_h -0 kcal Covellite CuS + H+ = Cu+2 + HS- - log_k -23.038 - delta_h 24.01 kcal + log_k -23.038 + delta_h 24.01 kcal Cu2SO4 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.95 - delta_h -4.56 kcal + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -4.56 kcal CuprousFerrite - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.92 - delta_h -3.8 kcal + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.92 + delta_h -3.8 kcal Melanothallite - CuCl2 = Cu+2 + 2Cl- - log_k 3.73 - delta_h -12.32 kcal + CuCl2 = Cu+2 + 2 Cl- + log_k 3.73 + delta_h -12.32 kcal CuCO3 CuCO3 = Cu+2 + CO3-2 - log_k -9.63 - delta_h -0 kcal + log_k -9.63 + delta_h -0 kcal CuF2 - CuF2 = Cu+2 + 2F- - log_k -0.62 - delta_h -13.32 kcal + CuF2 = Cu+2 + 2 F- + log_k -0.62 + delta_h -13.32 kcal CuF2:2H2O - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.55 - delta_h -3.65 kcal + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -3.65 kcal Cu(OH)2 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.64 - delta_h -15.25 kcal + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.64 + delta_h -15.25 kcal Atacamite - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.34 - delta_h -18.69 kcal + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.34 + delta_h -18.69 kcal Cu2(OH)3NO3 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.24 - delta_h -17.35 kcal + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.24 + delta_h -17.35 kcal Antlerite - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.29 - delta_h -0 kcal + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.29 + delta_h -0 kcal Brochantite - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.34 - delta_h -0 kcal + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.34 + delta_h -0 kcal Langite - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 16.79 - delta_h -39.61 kcal + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 16.79 + delta_h -39.61 kcal Tenorite - CuO + 2H+ = Cu+2 + H2O - log_k 7.62 - delta_h -15.24 kcal + CuO + 2 H+ = Cu+2 + H2O + log_k 7.62 + delta_h -15.24 kcal CuOCuSO4 - CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 11.53 + CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 11.53 delta_h -35.575 kcal Cu3(PO4)2 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.85 - delta_h -0 kcal + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 + delta_h -0 kcal Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.12 - delta_h -0 kcal + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 + delta_h -0 kcal CuSO4 CuSO4 = Cu+2 + SO4-2 - log_k 3.01 - delta_h -18.14 kcal + log_k 3.01 + delta_h -18.14 kcal Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.64 - delta_h 1.44 kcal + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 1.44 kcal Dioptase - CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 - log_k 6.5 - delta_h -8.96 kcal + CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4 + log_k 6.5 + delta_h -8.96 kcal CupricFerrite - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.88 - delta_h -38.69 kcal + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.88 + delta_h -38.69 kcal Chalcopyrite - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.27 - delta_h 35.48 kcal + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 35.48 kcal CuBr CuBr = Cu+ + Br- - log_k -8.21 - delta_h 13.08 kcal + log_k -8.21 + delta_h 13.08 kcal CuI CuI = Cu+ + I- - log_k -11.89 - delta_h 20.14 kcal + log_k -11.89 + delta_h 20.14 kcal ZnMetal - Zn = Zn+2 + 2e- - log_k 25.757 - delta_h -36.78 kcal + Zn = Zn+2 + 2 e- + log_k 25.757 + delta_h -36.78 kcal ZnCl2 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.03 - delta_h -17.48 kcal + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.03 + delta_h -17.48 kcal Smithsonite ZnCO3 = Zn+2 + CO3-2 - log_k -10 - delta_h -4.36 kcal + log_k -10 + delta_h -4.36 kcal ZnCO3:H2O ZnCO3:H2O = Zn+2 + CO3-2 + H2O - log_k -10.26 - delta_h -0 kcal + log_k -10.26 + delta_h -0 kcal ZnF2 - ZnF2 = Zn+2 + 2F- - log_k -1.52 - delta_h -13.08 kcal + ZnF2 = Zn+2 + 2 F- + log_k -1.52 + delta_h -13.08 kcal Zn(OH)2(A) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.45 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.45 + delta_h -0 kcal Zn(OH)2(C) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 + delta_h -0 kcal Zn(OH)2(B) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.75 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.75 + delta_h -0 kcal Zn(OH)2(G) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.71 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.71 + delta_h -0 kcal Zn(OH)2(E) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.5 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.5 + delta_h -0 kcal Zn2(OH)3Cl - Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- - log_k 15.2 - delta_h -0 kcal + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.2 + delta_h -0 kcal Zn5(OH)8Cl2 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 - delta_h -0 kcal + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 + delta_h -0 kcal Zn2(OH)2SO4 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 - delta_h -0 kcal + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 + delta_h -0 kcal Zn4(OH)6SO4 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kcal + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kcal Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.44 - delta_h 5.51 kcal + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.44 + delta_h 5.51 kcal ZnO(Active) - ZnO + 2H+ = Zn+2 + H2O - log_k 11.31 - delta_h -0 kcal + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.31 + delta_h -0 kcal Zincite - ZnO + 2H+ = Zn+2 + H2O - log_k 11.14 - delta_h -21.86 kcal + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.14 + delta_h -21.86 kcal Zn3O(SO4)2 - Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 19.02 - delta_h -62 kcal + Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 19.02 + delta_h -62 kcal Zn3(PO4)2:4H2O - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -32.04 - delta_h -0 kcal + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -32.04 + delta_h -0 kcal ZnS(A) ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 3.67 kcal + log_k -9.052 + delta_h 3.67 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - log_k -11.618 - delta_h 8.25 kcal + log_k -11.618 + delta_h 8.25 kcal Wurtzite ZnS + H+ = Zn+2 + HS- - log_k -9.682 - delta_h 5.06 kcal + log_k -9.682 + delta_h 5.06 kcal ZnSiO3 - ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 - log_k 2.93 - delta_h -18.27 kcal + ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4 + log_k 2.93 + delta_h -18.27 kcal Willemite - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - log_k 15.33 - delta_h -33.37 kcal + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + log_k 15.33 + delta_h -33.37 kcal Zincosite ZnSO4 = Zn+2 + SO4-2 - log_k 3.01 - delta_h -19.2 kcal + log_k 3.01 + delta_h -19.2 kcal ZnSO4:H2O ZnSO4:H2O = Zn+2 + SO4-2 + H2O - log_k -0.57 - delta_h -10.64 kcal + log_k -0.57 + delta_h -10.64 kcal Bianchite - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.16 kcal + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.16 kcal Goslarite - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -1.96 - delta_h 3.3 kcal + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -1.96 + delta_h 3.3 kcal ZnBr2:2H2O - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.21 - delta_h -7.51 kcal + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.21 + delta_h -7.51 kcal ZnI2 - ZnI2 = Zn+2 + 2I- - log_k 7.23 - delta_h -13.44 kcal + ZnI2 = Zn+2 + 2 I- + log_k 7.23 + delta_h -13.44 kcal CdMetal - Cd = Cd+2 + 2e- - log_k 13.49 - delta_h -18 kcal + Cd = Cd+2 + 2 e- + log_k 13.49 + delta_h -18 kcal Cd(Gamma) - Cd = Cd+2 + 2e- - log_k 13.59 - delta_h -18.14 kcal + Cd = Cd+2 + 2 e- + log_k 13.59 + delta_h -18.14 kcal Otavite CdCO3 = Cd+2 + CO3-2 - log_k -13.74 - delta_h -0.58 kcal + log_k -13.74 + delta_h -0.58 kcal CdCl2 - CdCl2 = Cd+2 + 2Cl- - log_k -0.68 - delta_h -4.47 kcal + CdCl2 = Cd+2 + 2 Cl- + log_k -0.68 + delta_h -4.47 kcal CdCl2:H2O - CdCl2:H2O = Cd+2 + 2Cl- + H2O - log_k -1.71 - delta_h -1.82 kcal + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.71 + delta_h -1.82 kcal CdCl2:2.5H2O - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.94 - delta_h 1.71 kcal + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.94 + delta_h 1.71 kcal CdF2 - CdF2 = Cd+2 + 2F- - log_k -2.98 - delta_h -9.72 kcal + CdF2 = Cd+2 + 2 F- + log_k -2.98 + delta_h -9.72 kcal Cd(OH)2(A) - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.73 - delta_h -20.77 kcal + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -20.77 kcal Cd(OH)2(C) - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.65 - delta_h -0 kcal + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.65 + delta_h -0 kcal CdOHCl CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.52 - delta_h -7.407 kcal + log_k 3.52 + delta_h -7.407 kcal Cd3(OH)4SO4 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.56 - delta_h -0 kcal + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 + delta_h -0 kcal Cd3(OH)2(SO4)2 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.71 - delta_h -0 kcal + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 + delta_h -0 kcal Cd4(OH)6SO4 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kcal + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kcal Monteponite - CdO + 2H+ = Cd+2 + H2O - log_k 15.12 - delta_h -24.76 kcal + CdO + 2 H+ = Cd+2 + H2O + log_k 15.12 + delta_h -24.76 kcal Cd3(PO4)2 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 - delta_h -0 kcal + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 + delta_h -0 kcal CdSiO3 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - log_k 9.06 - delta_h -16.63 kcal + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + log_k 9.06 + delta_h -16.63 kcal CdSO4 CdSO4 = Cd+2 + SO4-2 - log_k -0.1 - delta_h -14.74 kcal + log_k -0.1 + delta_h -14.74 kcal CdSO4:H2O CdSO4:H2O = Cd+2 + SO4-2 + H2O - log_k -1.657 - delta_h -7.52 kcal + log_k -1.657 + delta_h -7.52 kcal CdSO4:2.67H2O - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 - delta_h -4.3 kcal + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 + delta_h -4.3 kcal Greenockite CdS + H+ = Cd+2 + HS- - log_k -15.93 - delta_h 16.36 kcal + log_k -15.93 + delta_h 16.36 kcal CdBr2:4H2O - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.42 - delta_h 7.23 kcal + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.42 + delta_h 7.23 kcal CdI2 - CdI2 = Cd+2 + 2I- - log_k -3.61 - delta_h 4.08 kcal + CdI2 = Cd+2 + 2 I- + log_k -3.61 + delta_h 4.08 kcal PbMetal - Pb = Pb+2 + 2e- - log_k 4.27 - delta_h 0.4 kcal + Pb = Pb+2 + 2 e- + log_k 4.27 + delta_h 0.4 kcal Cotunnite - PbCl2 = Pb+2 + 2Cl- - log_k -4.77 - delta_h 5.6 kcal + PbCl2 = Pb+2 + 2 Cl- + log_k -4.77 + delta_h 5.6 kcal Matlockite PbClF = Pb+2 + Cl- + F- - log_k -9.43 - delta_h 7.95 kcal + log_k -9.43 + delta_h 7.95 kcal Phosgenite - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.81 - delta_h -0 kcal + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 + delta_h -0 kcal Cerussite PbCO3 = Pb+2 + CO3-2 - log_k -13.13 - delta_h 4.86 kcal + log_k -13.13 + delta_h 4.86 kcal PbF2 - PbF2 = Pb+2 + 2F- - log_k -7.44 - delta_h -0.7 kcal + PbF2 = Pb+2 + 2 F- + log_k -7.44 + delta_h -0.7 kcal Massicot - PbO + 2H+ = Pb+2 + H2O - log_k 12.91 - delta_h -16.78 kcal + PbO + 2 H+ = Pb+2 + H2O + log_k 12.91 + delta_h -16.78 kcal Litharge - PbO + 2H+ = Pb+2 + H2O - log_k 12.72 - delta_h -16.38 kcal + PbO + 2 H+ = Pb+2 + H2O + log_k 12.72 + delta_h -16.38 kcal PbO:0.3H2O - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.98 - delta_h -0 kcal + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 + delta_h -0 kcal Pb2OCO3 - Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 - log_k -0.5 - delta_h -11.46 kcal + Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2 + log_k -0.5 + delta_h -11.46 kcal Larnakite - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.28 - delta_h -6.44 kcal + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.28 + delta_h -6.44 kcal Pb3O2SO4 - Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.4 - delta_h -20.75 kcal + Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.4 + delta_h -20.75 kcal Pb4O3SO4 - Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 22.1 - delta_h -35.07 kcal + Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 22.1 + delta_h -35.07 kcal ClPyromorphite - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.43 - delta_h -0 kcal + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 + delta_h -0 kcal Hxypyromorphite - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.79 - delta_h -0 kcal + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 + delta_h -0 kcal Pb3O2CO3 - Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.02 - delta_h -26.43 kcal + Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -26.43 kcal Plumbogummite - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.79 - delta_h -0 kcal + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 + delta_h -0 kcal Hinsdalite - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 - delta_h -0 kcal + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 + delta_h -0 kcal Tsumebite - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.79 - delta_h -0 kcal + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 + delta_h -0 kcal PbSiO3 - PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 - log_k 7.32 - delta_h -9.26 kcal + PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4 + log_k 7.32 + delta_h -9.26 kcal Pb2SiO4 - Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 - log_k 19.76 - delta_h -26 kcal + Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4 + log_k 19.76 + delta_h -26 kcal Anglesite PbSO4 = Pb+2 + SO4-2 - log_k -7.79 - delta_h 2.15 kcal + log_k -7.79 + delta_h 2.15 kcal Galena PbS + H+ = Pb+2 + HS- - log_k -15.132 - delta_h 19.4 kcal + log_k -15.132 + delta_h 19.4 kcal Plattnerite - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.3 - delta_h -70.73 kcal + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.3 + delta_h -70.73 kcal Pb2O3 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.04 - delta_h -0 kcal + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 + delta_h -0 kcal Minium - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.69 + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.69 delta_h -102.76 kcal Pb(OH)2(C) - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 - delta_h -13.99 kcal + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 + delta_h -13.99 kcal Laurionite PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 - delta_h -0 kcal + log_k 0.623 + delta_h -0 kcal Pb2(OH)3Cl - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 - delta_h -0 kcal + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 + delta_h -0 kcal Hydcerussite - Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O - log_k -17.46 - delta_h -0 kcal + Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O + log_k -17.46 + delta_h -0 kcal Pb2O(OH)2 - Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.2 - delta_h -0 kcal + Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.2 + delta_h -0 kcal PbBr2 - PbBr2 = Pb+2 + 2Br- - log_k -5.18 - delta_h 8.1 kcal + PbBr2 = Pb+2 + 2 Br- + log_k -5.18 + delta_h 8.1 kcal PbBrF PbBrF = Pb+2 + Br- + F- - log_k -8.49 - delta_h -0 kcal + log_k -8.49 + delta_h -0 kcal PbI2 - PbI2 = Pb+2 + 2I- - log_k -8.07 - delta_h 15.16 kcal + PbI2 = Pb+2 + 2 I- + log_k -8.07 + delta_h 15.16 kcal Pb4(OH)6SO4 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 - delta_h -0 kcal + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 + delta_h -0 kcal NiCO3 NiCO3 = Ni+2 + CO3-2 - log_k -6.84 - delta_h -9.94 kcal + log_k -6.84 + delta_h -9.94 kcal Ni(OH)2 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 10.8 - delta_h 30.45 kcal + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 10.8 + delta_h 30.45 kcal Ni4(OH)6SO4 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32 - delta_h -0 kcal + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 + delta_h -0 kcal Bunsenite - NiO + 2H+ = Ni+2 + H2O - log_k 12.45 - delta_h -23.92 kcal + NiO + 2 H+ = Ni+2 + H2O + log_k 12.45 + delta_h -23.92 kcal Ni3(PO4)2 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 - delta_h -0 kcal + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 + delta_h -0 kcal Millerite NiS + H+ = Ni+2 + HS- - log_k -8.042 - delta_h 2.5 kcal + log_k -8.042 + delta_h 2.5 kcal Retgersite - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.04 - delta_h 1.1 kcal + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 + delta_h 1.1 kcal Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.36 - delta_h 2.94 kcal + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.36 + delta_h 2.94 kcal Ni2SiO4 - Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 - log_k 14.54 - delta_h -33.36 kcal + Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4 + log_k 14.54 + delta_h -33.36 kcal AgMetal Ag = Ag+ + e- - log_k -13.51 - delta_h 25.234 kcal + log_k -13.51 + delta_h 25.234 kcal Bromyrite AgBr = Ag+ + Br- - log_k -12.27 - delta_h 20.17 kcal + log_k -12.27 + delta_h 20.17 kcal Cerargyrite AgCl = Ag+ + Cl- - log_k -9.75 - delta_h 15.652 kcal + log_k -9.75 + delta_h 15.652 kcal Ag2CO3 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.07 - delta_h 9.53 kcal + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.07 + delta_h 9.53 kcal AgF:4H2O - AgF:4H2O = Ag+ + F- + 4H2O - log_k 0.55 - delta_h 4.27 kcal + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 0.55 + delta_h 4.27 kcal Iodyrite AgI = Ag+ + I- - log_k -16.07 - delta_h 26.82 kcal + log_k -16.07 + delta_h 26.82 kcal Ag2O - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.58 - delta_h -10.43 kcal + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.58 + delta_h -10.43 kcal Ag3PO4 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.55 - delta_h -0 kcal + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.55 + delta_h -0 kcal Acanthite - Ag2S + H+ = 2Ag+ + HS- - log_k -36.05 - delta_h 53.3 kcal + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.05 + delta_h 53.3 kcal Ag2SO4 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.92 - delta_h 4.25 kcal + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.92 + delta_h 4.25 kcal Analcime - NaAlSi2O6:H2O + H2O + 4H+ = Na+ + Al+3 + 2H4SiO4 - log_k 6.719 - delta_h -22.84 kcal + NaAlSi2O6:H2O + H2O + 4 H+ = Na+ + Al+3 + 2 H4SiO4 + log_k 6.719 + delta_h -22.84 kcal Halloysite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 8.994 - delta_h -39.73 kcal + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 8.994 + delta_h -39.73 kcal Kaolinite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 5.726 - delta_h -35.28 kcal + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 5.726 + delta_h -35.28 kcal Leonhardite - Ca2Al4Si8O24:7H2O + H2O + 16H+ = 2Ca+2 + 8H4SiO4 + 4Al+3 - log_k 16.49 - delta_h -85.36 kcal + Ca2Al4Si8O24:7H2O + H2O + 16 H+ = 2 Ca+2 + 8 H4SiO4 + 4 Al+3 + log_k 16.49 + delta_h -85.36 kcal Albite(low) - NaAlSi3O8 + 4H+ + 4H2O = Na+ + Al+3 + 3H4SiO4 - log_k 2.592 - delta_h -17.4 kcal + NaAlSi3O8 + 4 H+ + 4 H2O = Na+ + Al+3 + 3 H4SiO4 + log_k 2.592 + delta_h -17.4 kcal Albite - NaAlSi3O8 + 4H+ + 4H2O = Na+ + Al+3 + 3H4SiO4 - log_k 3.506 - delta_h -20 kcal + NaAlSi3O8 + 4 H+ + 4 H2O = Na+ + Al+3 + 3 H4SiO4 + log_k 3.506 + delta_h -20 kcal Muscovite - KAl3Si3O10(OH)2 + 10H+ = K+ + 3Al+3 + 3H4SiO4 - log_k 12.99 - delta_h -59.34 kcal + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + log_k 12.99 + delta_h -59.34 kcal Annite - KFe3AlSi3O10(OH)2 + 10H+ = K+ + 3Fe+2 + Al+3 + 3H4SiO4 - log_k 23.29 - delta_h -65.72 kcal + KFe3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Fe+2 + Al+3 + 3 H4SiO4 + log_k 23.29 + delta_h -65.72 kcal Anorthite - CaAl2Si2O8 + 8H+ = Ca+2 + 2Al+3 + 2H4SiO4 - log_k 25.43 - delta_h -70.66 kcal + CaAl2Si2O8 + 8 H+ = Ca+2 + 2 Al+3 + 2 H4SiO4 + log_k 25.43 + delta_h -70.66 kcal Pyrophyllite - Al2Si4O10(OH)2 + 4H2O + 6H+ = 2Al+3 + 4H4SiO4 - log_k -1.598 - delta_h -0 kcal + Al2Si4O10(OH)2 + 4 H2O + 6 H+ = 2 Al+3 + 4 H4SiO4 + log_k -1.598 + delta_h -0 kcal Laumontite - CaAl2Si4O12:4H2O + 8H+ = Ca+2 + 2Al+3 + 4H4SiO4 - log_k 14.46 - delta_h -50.45 kcal + CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 H4SiO4 + log_k 14.46 + delta_h -50.45 kcal Wairakite - CaAl2Si4O12:2H2O + 8H+ + 2H2O = Ca+2 + 2Al+3 + 4H4SiO4 - log_k 18.87 - delta_h -63.15 kcal + CaAl2Si4O12:2H2O + 8 H+ + 2 H2O = Ca+2 + 2 Al+3 + 4 H4SiO4 + log_k 18.87 + delta_h -63.15 kcal Malachite - Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 - log_k -5.18 - delta_h -15.61 kcal + Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2 + log_k -5.18 + delta_h -15.61 kcal Azurite - Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 - log_k -16.92 - delta_h -23.77 kcal + Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2 + log_k -16.92 + delta_h -23.77 kcal Arsenolite - As4O6 + 6H2O = 4H3AsO3 - log_k -2.801 - delta_h 14.33 kcal + As4O6 + 6 H2O = 4 H3AsO3 + log_k -2.801 + delta_h 14.33 kcal Claudetite - As4O6 + 6H2O = 4H3AsO3 - log_k -3.065 - delta_h 13.29 kcal + As4O6 + 6 H2O = 4 H3AsO3 + log_k -3.065 + delta_h 13.29 kcal AsI3 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.155 - delta_h 1.875 kcal + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.155 + delta_h 1.875 kcal Oripment - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -60.971 - delta_h 82.89 kcal + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -60.971 + delta_h 82.89 kcal Realgar - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- - log_k -19.747 - delta_h 30.545 kcal + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- + log_k -19.747 + delta_h 30.545 kcal As2O5 - As2O5 + 3H2O = 2H3AsO4 - log_k 6.699 - delta_h -5.405 kcal + As2O5 + 3 H2O = 2 H3AsO4 + log_k 6.699 + delta_h -5.405 kcal Sb - Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- - log_k -11.7058 - delta_h 20.045 kcal + Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e- + log_k -11.7058 + delta_h 20.045 kcal Stibnite - Sb2S3 + 6H2O = 2Sb(OH)3 + 3HS- + 3H+ - log_k -60.156 - delta_h 69.29 kcal + Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 HS- + 3 H+ + log_k -60.156 + delta_h 69.29 kcal Sb2Se3 - Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ - log_k -67.7571 - delta_h 81.99 kcal + Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+ + log_k -67.7571 + delta_h 81.99 kcal NiSb - NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 - log_k -18.5225 - delta_h 22.945 kcal + NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2 + log_k -18.5225 + delta_h 22.945 kcal ZnSb - ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ - log_k 11.0138 + ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+ + log_k 11.0138 delta_h -13.116 kcal AlSb - AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ - log_k 65.6241 - delta_h -0 kcal + AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+ + log_k 65.6241 + delta_h -0 kcal CdSb - CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 - log_k -0.3943 - delta_h 5.345 kcal + CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2 + log_k -0.3943 + delta_h 5.345 kcal Mg2Sb3 - Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- - log_k 74.6838 - delta_h -0 kcal + Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e- + log_k 74.6838 + delta_h -0 kcal Ag3Sb - Ag3Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ - log_k -56.1818 - delta_h -0 kcal + Ag3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 Ag+ + 3 H+ + log_k -56.1818 + delta_h -0 kcal Na3Sb - Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- - log_k 94.4084 - delta_h -103.245 kcal + Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e- + log_k 94.4084 + delta_h -103.245 kcal NaSb - NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- - log_k 23.177 + NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e- + log_k 23.177 delta_h -22.385 kcal Mn2Sb - Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ - log_k 61.0796 - delta_h -0 kcal + Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+ + log_k 61.0796 + delta_h -0 kcal Ca3Sb2 - Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- - log_k 142.974 + Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e- + log_k 142.974 delta_h -175.13 kcal USb2 - USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ - log_k 29.5246 - delta_h -24.68 kcal + USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+ + log_k 29.5246 + delta_h -24.68 kcal Cu2Sb - Cu2Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 - log_k -34.8827 - delta_h 55.745 kcal + Cu2Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 55.745 kcal MnSb - MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ - log_k -2.9099 - delta_h 5.045 kcal + MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+ + log_k -2.9099 + delta_h 5.045 kcal Cu3Sb - Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ - log_k -42.5937 - delta_h 73.645 kcal + Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+ + log_k -42.5937 + delta_h 73.645 kcal U3Sb4 - U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ - log_k 152.329 + U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+ + log_k 152.329 delta_h -235.72 kcal Sb2O4 - Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 - log_k 3.4597 - delta_h -16.27 kcal + Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3 + log_k 3.4597 + delta_h -16.27 kcal Sb4O6II - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -19.6586 - delta_h 14.6 kcal + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -19.6586 + delta_h 14.6 kcal Sb4O6I - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -17.0346 - delta_h 8.99 kcal + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -17.0346 + delta_h 8.99 kcal Sb(OH)3(s) Sb(OH)3 = Sb(OH)3 - log_k -7.1099 - delta_h 7.2 kcal + log_k -7.1099 + delta_h 7.2 kcal Cu(SbO3)2 - Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 - log_k 45.2105 - delta_h -0 kcal + Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kcal Sb2O3 - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -12.3654 - delta_h 7.325 kcal + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -12.3654 + delta_h 7.325 kcal Sb2O3 - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -8.4806 - delta_h 4.545 kcal + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -8.4806 + delta_h 4.545 kcal Sb2O5 - Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ - log_k -12.4827 - delta_h -0 kcal + Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+ + log_k -12.4827 + delta_h -0 kcal SbO2 - SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ - log_k -27.8241 - delta_h -0 kcal + SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+ + log_k -27.8241 + delta_h -0 kcal SbBr3 - SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ - log_k 1.0562 - delta_h -5.072 kcal + SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ + log_k 1.0562 + delta_h -5.072 kcal SbCl3 - SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ - log_k 0.5915 - delta_h -8.414 kcal + SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ + log_k 0.5915 + delta_h -8.414 kcal SbF3 - SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- - log_k -10.2251 - delta_h -1.608 kcal + SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F- + log_k -10.2251 + delta_h -1.608 kcal SbI3 - SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- - log_k -0.538 - delta_h 3.248 kcal + SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I- + log_k -0.538 + delta_h 3.248 kcal Zn(BO2)2 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.29 - delta_h -0 kcal + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 + delta_h -0 kcal Cd(BO2)2 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.84 - delta_h -0 kcal + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 + delta_h -0 kcal Pb(BO2)2 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 7.61 - delta_h -5.8 kcal + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 7.61 + delta_h -5.8 kcal MnHPO4(C) MnHPO4 = Mn+2 + PO4-3 + H+ - log_k -25.4 - delta_h -0 kcal + log_k -25.4 + delta_h -0 kcal PbHPO4 PbHPO4 = Pb+2 + PO4-3 + H+ - log_k -23.9 - delta_h -0 kcal + log_k -23.9 + delta_h -0 kcal Pb3(PO4)2 - Pb3(PO4)2 = 3Pb+2 + 2PO4-3 - log_k -44.5 - delta_h -0 kcal + Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3 + log_k -44.5 + delta_h -0 kcal Sulfur - S + H+ + 2e- = HS- - log_k -2.11 - delta_h -4.2 kcal + S + H+ + 2 e- = HS- + log_k -2.11 + delta_h -4.2 kcal AlAsO4:2H2O - AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O - log_k 4.8 - delta_h -0 kcal + AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O + log_k 4.8 + delta_h -0 kcal Ca3(AsO4)2:6H2O - Ca3(AsO4)2:6H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 6H2O - log_k 22.3 - delta_h -0 kcal + Ca3(AsO4)2:6H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 6 H2O + log_k 22.3 + delta_h -0 kcal Cu3(AsO4)2:6H2O - Cu3(AsO4)2:6H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 6H2O - log_k 6.1 - delta_h -0 kcal + Cu3(AsO4)2:6H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 6 H2O + log_k 6.1 + delta_h -0 kcal FeAsO4:2H2O - FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O - log_k 0.4 - delta_h -0 kcal + FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O + log_k 0.4 + delta_h -0 kcal Mn3(AsO4)2:8H2O - Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O - log_k 12.5 - delta_h -0 kcal + Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O + log_k 12.5 + delta_h -0 kcal Ni3(AsO4)2:8H2O - Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O - log_k 15.7 - delta_h -0 kcal + Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O + log_k 15.7 + delta_h -0 kcal Pb3(AsO4)2 - Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 - log_k 5.8 - delta_h -0 kcal + Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4 + log_k 5.8 + delta_h -0 kcal Zn3(AsO4)2:2.5H2O - Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O - log_k 13.65 - delta_h -0 kcal + Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O + log_k 13.65 + delta_h -0 kcal Ba3(AsO4)2 - Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 - log_k -8.91 - delta_h 2.64 kcal + Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4 + log_k -8.91 + delta_h 2.64 kcal VMetal - V = V+3 + 3e- - log_k 42.35 - delta_h -62.9 kcal + V = V+3 + 3 e- + log_k 42.35 + delta_h -62.9 kcal VO - VO + 2H+ = V+3 + H2O + e- - log_k 13.08 - delta_h -28.02 kcal + VO + 2 H+ = V+3 + H2O + e- + log_k 13.08 + delta_h -28.02 kcal VCl2 - VCl2 = V+3 + 2Cl- + e- - log_k 17.97 - delta_h -35.8 kcal + VCl2 = V+3 + 2 Cl- + e- + log_k 17.97 + delta_h -35.8 kcal V2O3 - VO1.5 + 3H+ = V+3 + 1.5H2O - log_k 4.9 - delta_h -19.72 kcal + VO1.5 + 3 H+ = V+3 + 1.5 H2O + log_k 4.9 + delta_h -19.72 kcal V(OH)3 - V(OH)3 + 3H+ = V+3 + 3H2O - log_k 7.65 - delta_h -0 kcal + V(OH)3 + 3 H+ = V+3 + 3 H2O + log_k 7.65 + delta_h -0 kcal VCl3 - VCl3 = V+3 + 3Cl- - log_k 21.73 - delta_h -43.96 kcal + VCl3 = V+3 + 3 Cl- + log_k 21.73 + delta_h -43.96 kcal VOCl - VOCl + 2H+ = V+3 + Cl- + H2O - log_k 9.41 - delta_h -26.17 kcal + VOCl + 2 H+ = V+3 + Cl- + H2O + log_k 9.41 + delta_h -26.17 kcal V2O4 - VO2 + 2H+ = VO+2 + H2O - log_k 4.27 - delta_h -14.07 kcal + VO2 + 2 H+ = VO+2 + H2O + log_k 4.27 + delta_h -14.07 kcal VO(OH)2 - VO(OH)2 + 2H+ = VO+2 + 2H2O - log_k 5.85 - delta_h -0 kcal + VO(OH)2 + 2 H+ = VO+2 + 2 H2O + log_k 5.85 + delta_h -0 kcal VF4 - VF4 + H2O = VO+2 + 4F- + 2H+ - log_k 14.93 - delta_h -47.59 kcal + VF4 + H2O = VO+2 + 4 F- + 2 H+ + log_k 14.93 + delta_h -47.59 kcal VOSO4(C) VOSO4 = VO+2 + SO4-2 - log_k 3.57 - delta_h -20.72 kcal + log_k 3.57 + delta_h -20.72 kcal # equation does not balance #(VO)3(PO4)2 # (VO)3(PO4)2 = VO+2 + 0.667PO4-3 # log_k -8.37 # delta_h -0 kcal VOCl2 - VOCl2 = VO+2 + 2Cl- - log_k 12.79 - delta_h -28.2 kcal + VOCl2 = VO+2 + 2 Cl- + log_k 12.79 + delta_h -28.2 kcal V2O5 - VO2.5 + H+ = VO2+ + 0.5H2O - log_k -0.72 - delta_h -4.16 kcal + VO2.5 + H+ = VO2+ + 0.5 H2O + log_k -0.72 + delta_h -4.16 kcal Tyuyamunite - Ca0.5UO2VO4 + 4H+ = 0.5Ca+2 + UO2+2 + VO2+ + 2H2O - log_k 2.04 - delta_h -18.3 kcal + Ca0.5UO2VO4 + 4 H+ = 0.5 Ca+2 + UO2+2 + VO2+ + 2 H2O + log_k 2.04 + delta_h -18.3 kcal Ca_Vanadate - Ca0.5VO3 + 2H+ = 0.5Ca+2 + VO2+ + H2O - log_k 2.83 - delta_h -10.13 kcal + Ca0.5VO3 + 2 H+ = 0.5 Ca+2 + VO2+ + H2O + log_k 2.83 + delta_h -10.13 kcal Ca3(VO4)2 - Ca1.5VO4 + 4H+ = 1.5Ca+2 + VO2+ + 2H2O - log_k 19.48 - delta_h -35.07 kcal + Ca1.5VO4 + 4 H+ = 1.5 Ca+2 + VO2+ + 2 H2O + log_k 19.48 + delta_h -35.07 kcal Ca2V2O7 - CaVO3.5 + 3H+ = Ca+2 + VO2+ + 1.5H2O - log_k 8.75 - delta_h -19.06 kcal + CaVO3.5 + 3 H+ = Ca+2 + VO2+ + 1.5 H2O + log_k 8.75 + delta_h -19.06 kcal Fe_Vanadate - Fe0.5VO3 + 2H+ = 0.5Fe+2 + VO2+ + H2O - log_k -1.86 - delta_h -7.37 kcal + Fe0.5VO3 + 2 H+ = 0.5 Fe+2 + VO2+ + H2O + log_k -1.86 + delta_h -7.37 kcal Mg_Vanadate - Mg0.5VO3 + 2H+ = 0.5Mg+2 + VO2+ + H2O - log_k 5.64 - delta_h -16.33 kcal + Mg0.5VO3 + 2 H+ = 0.5 Mg+2 + VO2+ + H2O + log_k 5.64 + delta_h -16.33 kcal Mg2V2O7 - MgVO3.5 + 3H+ = Mg+2 + VO2+ + 1.5H2O - log_k 13.18 - delta_h -30.5 kcal + MgVO3.5 + 3 H+ = Mg+2 + VO2+ + 1.5 H2O + log_k 13.18 + delta_h -30.5 kcal Mn_Vanadate - Mn0.5VO3 + 2H+ = 0.5Mn+2 + VO2+ + H2O - log_k 2.45 - delta_h -11.05 kcal + Mn0.5VO3 + 2 H+ = 0.5 Mn+2 + VO2+ + H2O + log_k 2.45 + delta_h -11.05 kcal NH4VO3 - NH4VO3 + 2H+ = NH4+ + VO2+ + H2O - log_k 2.69 - delta_h -3.77 kcal + NH4VO3 + 2 H+ = NH4+ + VO2+ + H2O + log_k 2.69 + delta_h -3.77 kcal Na_Vanadate - NaVO3 + 2H+ = Na+ + VO2+ + H2O - log_k 3.71 - delta_h -7.01 kcal + NaVO3 + 2 H+ = Na+ + VO2+ + H2O + log_k 3.71 + delta_h -7.01 kcal Na3VO4 - Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O - log_k 36.94 - delta_h -44.42 kcal + Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O + log_k 36.94 + delta_h -44.42 kcal Na4V2O7 - Na2VO3.5 + 3H+ = 2Na+ + VO2+ + 1.5H2O - log_k 18.7 - delta_h -24.03 kcal + Na2VO3.5 + 3 H+ = 2 Na+ + VO2+ + 1.5 H2O + log_k 18.7 + delta_h -24.03 kcal Pb3(VO4)2 - Pb1.5VO4 + 4H+ = 1.5Pb+2 + VO2+ + 2H2O - log_k 3.07 - delta_h -8.68 kcal + Pb1.5VO4 + 4 H+ = 1.5 Pb+2 + VO2+ + 2 H2O + log_k 3.07 + delta_h -8.68 kcal Pb2V2O7 - PbVO3.5 + 3H+ = Pb+2 + VO2+ + 1.5H2O - log_k -0.95 - delta_h -3.22 kcal + PbVO3.5 + 3 H+ = Pb+2 + VO2+ + 1.5 H2O + log_k -0.95 + delta_h -3.22 kcal Carnotite - KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O - log_k 0.23 - delta_h -8.7 kcal + KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O + log_k 0.23 + delta_h -8.7 kcal Ag_Vanadate - AgVO3 + 2H+ = Ag+ + VO2+ + H2O - log_k 0.77 - delta_h -0 kcal + AgVO3 + 2 H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kcal Ag2HVO4 - Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O - log_k 1.48 - delta_h -0 kcal + Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O + log_k 1.48 + delta_h -0 kcal Ag3H2VO5 - Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O - log_k 5.18 - delta_h -0 kcal + Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O + log_k 5.18 + delta_h -0 kcal VO2Cl VO2Cl = VO2+ + Cl- - log_k 2.81 - delta_h -9.65 kcal + log_k 2.81 + delta_h -9.65 kcal V3O5 - V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- - log_k 1.87 - delta_h -23.53 kcal + V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e- + log_k 1.87 + delta_h -23.53 kcal V4O7 - V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- - log_k 7.14 - delta_h -39.15 kcal + V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e- + log_k 7.14 + delta_h -39.15 kcal V6O13 - V6O13 + 2H+ = 6VO2+ + H2O + 4e- - log_k -60.86 - delta_h 64.89 kcal + V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e- + log_k -60.86 + delta_h 64.89 kcal Lime - CaO + 2H+ = Ca+2 + H2O - log_k 32.797 + CaO + 2 H+ = Ca+2 + H2O + log_k 32.797 delta_h -46.265 kcal Portlandite - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.675 - delta_h -30.69 kcal + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.675 + delta_h -30.69 kcal # not balanced #Wustite @@ -4859,213 +4863,213 @@ Portlandite # log_k 11.687 # delta_h -24.846 kcal Periclase - MgO + 2H+ = Mg+2 + H2O - log_k 21.51 + MgO + 2 H+ = Mg+2 + H2O + log_k 21.51 delta_h -36.135 kcal Hercynite - FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O - log_k 27.162 - delta_h -78.36 kcal + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 27.162 + delta_h -78.36 kcal Spinel - MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O - log_k 36.333 + MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 36.333 delta_h -89.089 kcal Mg-Ferrite - MgFe2O4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O - log_k 16.765 + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 16.765 delta_h -66.639 kcal Cryolite - Na3AlF6 = Al+3 + 3Na+ + 6F- - log_k -31.49 - delta_h 10.904 kcal + Na3AlF6 = Al+3 + 3 Na+ + 6 F- + log_k -31.49 + delta_h 10.904 kcal Wollastonite - CaSiO3 + H2O + 2H+ = H4SiO4 + Ca+2 - log_k 12.996 + CaSiO3 + H2O + 2 H+ = H4SiO4 + Ca+2 + log_k 12.996 delta_h -19.498 kcal P-Wollstanite - CaSiO3 + H2O + 2H+ = H4SiO4 + Ca+2 - log_k 13.846 + CaSiO3 + H2O + 2 H+ = H4SiO4 + Ca+2 + log_k 13.846 delta_h -21.068 kcal Ca-Olivine - Ca2SiO4 + 4H+ = H4SiO4 + 2Ca+2 - log_k 37.649 + Ca2SiO4 + 4 H+ = H4SiO4 + 2 Ca+2 + log_k 37.649 delta_h -54.695 kcal Larnite - Ca2SiO4 + 4H+ = H4SiO4 + 2Ca+2 - log_k 39.141 + Ca2SiO4 + 4 H+ = H4SiO4 + 2 Ca+2 + log_k 39.141 delta_h -57.238 kcal Ca3SiO5 - Ca3SiO5 + 6H+ = H4SiO4 + 3Ca+2 + H2O - log_k 73.867 - delta_h -106.335 kcal + Ca3SiO5 + 6 H+ = H4SiO4 + 3 Ca+2 + H2O + log_k 73.867 + delta_h -106.335 kcal Monticellite - CaMgSiO4 + 4H+ = H4SiO4 + Ca+2 + Mg+2 - log_k 30.272 + CaMgSiO4 + 4 H+ = H4SiO4 + Ca+2 + Mg+2 + log_k 30.272 delta_h -49.421 kcal Akerminite - Ca2MgSi2O7 + H2O + 6H+ = 2H4SiO4 + 2Ca+2 + Mg+2 - log_k 47.472 + Ca2MgSi2O7 + H2O + 6 H+ = 2 H4SiO4 + 2 Ca+2 + Mg+2 + log_k 47.472 delta_h -76.445 kcal Merwinite - Ca3MgSi2O8 + 8H+ = 2H4SiO4 + Mg+2 + 3Ca+2 - log_k 68.543 - delta_h -107.111 kcal + Ca3MgSi2O8 + 8 H+ = 2 H4SiO4 + Mg+2 + 3 Ca+2 + log_k 68.543 + delta_h -107.111 kcal Kalsilite - KAlSiO4 + 4H+ = H4SiO4 + Al+3 + K+ - log_k 12.838 + KAlSiO4 + 4 H+ = H4SiO4 + Al+3 + K+ + log_k 12.838 delta_h -28.919 kcal Leucite - KAlSi2O6 + 2H2O + 4H+ = 2H4SiO4 + Al+3 + K+ - log_k 6.423 + KAlSi2O6 + 2 H2O + 4 H+ = 2 H4SiO4 + Al+3 + K+ + log_k 6.423 delta_h -22.085 kcal Microcline - KAlSi3O8 + 4H2O + 4H+ = 3H4SiO4 + Al+3 + K+ - log_k 0.616 + KAlSi3O8 + 4 H2O + 4 H+ = 3 H4SiO4 + Al+3 + K+ + log_k 0.616 delta_h -12.309 kcal Sanidine(H) - KAlSi3O8 + 4H2O + 4H+ = 3H4SiO4 + Al+3 + K+ - log_k 1.062 + KAlSi3O8 + 4 H2O + 4 H+ = 3 H4SiO4 + Al+3 + K+ + log_k 1.062 delta_h -14.252 kcal Nepheline - NaAlSiO4 + 4H+ = H4SiO4 + Al+3 + Na+ - log_k 14.218 + NaAlSiO4 + 4 H+ = H4SiO4 + Al+3 + Na+ + log_k 14.218 delta_h -33.204 kcal Gehlenite - Ca2Al2SiO7 + 10H+ = 2Al+3 + H4SiO4 + 2Ca+2 + 3H2O - log_k 56.822 - delta_h -116.125 kcal + Ca2Al2SiO7 + 10 H+ = 2 Al+3 + H4SiO4 + 2 Ca+2 + 3 H2O + log_k 56.822 + delta_h -116.125 kcal Lepidocrocite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 1.371 - delta_h -0 kcal + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 1.371 + delta_h -0 kcal Na-Nontronite - Fe2Al.33Si3.67O10(OH)2Na0.33 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.33Na+ + 3.67H4SiO4 - log_k -14.504 - delta_h -0 kcal + Fe2Al.33Si3.67O10(OH)2Na0.33 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.33 Na+ + 3.67 H4SiO4 + log_k -14.504 + delta_h -0 kcal K-Nontronite - Fe2Al.33Si3.67O10(OH)2K0.33 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.33K+ + 3.67H4SiO4 - log_k -15.549 - delta_h -0 kcal + Fe2Al.33Si3.67O10(OH)2K0.33 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.33 K+ + 3.67 H4SiO4 + log_k -15.549 + delta_h -0 kcal Ca-Nontronite - Fe2Al.33Si3.67O10(OH)2Ca0.165 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.165Ca+2 + 3.67H4SiO4 - log_k -20.889 - delta_h -0 kcal + Fe2Al.33Si3.67O10(OH)2Ca0.165 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.165 Ca+2 + 3.67 H4SiO4 + log_k -20.889 + delta_h -0 kcal Mg-Nontronite - Fe2Al.33Si3.67O10(OH)2Mg0.165 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.165Mg+2 + 3.67H4SiO4 - log_k -20.589 - delta_h -0 kcal + Fe2Al.33Si3.67O10(OH)2Mg0.165 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.165 Mg+2 + 3.67 H4SiO4 + log_k -20.589 + delta_h -0 kcal Montmorillonite - Mg0.485Fe.22Al1.71Si3.81O10(OH)2 + 6.76H+ + 3.24H2O = 3.81H4SiO4 + 0.485Mg+2 + 0.22Fe+3 + 1.71Al+3 - log_k 2.67 - delta_h -0 kcal + Mg0.485Fe.22Al1.71Si3.81O10(OH)2 + 6.76 H+ + 3.24 H2O = 3.81 H4SiO4 + 0.485 Mg+2 + 0.22 Fe+3 + 1.71 Al+3 + log_k 2.67 + delta_h -0 kcal TlMetal Tl = Tl+ + e- - log_k 5.6733 - delta_h 1.28 kcal + log_k 5.6733 + delta_h 1.28 kcal Tl2O - Tl2O + 2H+ = 2Tl+ + H2O - log_k 27.0984 + Tl2O + 2 H+ = 2 Tl+ + H2O + log_k 27.0984 delta_h -23.055 kcal TlOH TlOH + H+ = Tl+ + H2O - log_k 12.9225 - delta_h -9.935 kcal + log_k 12.9225 + delta_h -9.935 kcal TlCl TlCl = Tl+ + Cl- - log_k -3.7243 - delta_h 10.137 kcal + log_k -3.7243 + delta_h 10.137 kcal TlBr TlBr = Tl+ + Br- - log_k -5.419 - delta_h 13.641 kcal + log_k -5.419 + delta_h 13.641 kcal TlI TlI = Tl+ + I- - log_k -7.1964 - delta_h 17.281 kcal + log_k -7.1964 + delta_h 17.281 kcal Tl2S - Tl2S + H+ = 2Tl+ + HS- - log_k -7.1832 - delta_h 21.56 kcal + Tl2S + H+ = 2 Tl+ + HS- + log_k -7.1832 + delta_h 21.56 kcal Tl2SO4 - Tl2SO4 = 2Tl+ + SO4-2 - log_k -3.6942 - delta_h 7.94 kcal + Tl2SO4 = 2 Tl+ + SO4-2 + log_k -3.6942 + delta_h 7.94 kcal Tl2Se - Tl2Se + H+ = 2Tl+ + HSe- - log_k -6.6848 - delta_h 20.36 kcal + Tl2Se + H+ = 2 Tl+ + HSe- + log_k -6.6848 + delta_h 20.36 kcal Tl2SeO4 - Tl2SeO4 = 2Tl+ + SeO4-2 - log_k -4.0168 - delta_h 9.76 kcal + Tl2SeO4 = 2 Tl+ + SeO4-2 + log_k -4.0168 + delta_h 9.76 kcal TlNO3 TlNO3 = Tl+ + NO3- - log_k -1.5319 - delta_h 10.02 kcal + log_k -1.5319 + delta_h 10.02 kcal Tl2CO3 - Tl2CO3 = 2Tl+ + CO3-2 - log_k -3.8482 - delta_h 8.02 kcal + Tl2CO3 = 2 Tl+ + CO3-2 + log_k -3.8482 + delta_h 8.02 kcal Tl(OH)3 Tl(OH)3 = Tl(OH)3 - log_k -6.4503 - delta_h -0 kcal + log_k -6.4503 + delta_h -0 kcal Avicennite - Tl2O3 + 3H2O = 2Tl(OH)3 - log_k -16.3236 - delta_h -0 kcal + Tl2O3 + 3 H2O = 2 Tl(OH)3 + log_k -16.3236 + delta_h -0 kcal Se(hex) - Se + H+ + 2e- = HSe- - log_k -7.6963 - delta_h 3.8 kcal + Se + H+ + 2 e- = HSe- + log_k -7.6963 + delta_h 3.8 kcal Se(A) - Se + H+ + 2e- = HSe- - log_k -7.1099 - delta_h 2.6 kcal + Se + H+ + 2 e- = HSe- + log_k -7.1099 + delta_h 2.6 kcal Ferroselite - FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 - log_k -18.5959 - delta_h 11.3 kcal + FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2 + log_k -18.5959 + delta_h 11.3 kcal Clausthalite PbSe + H+ = HSe- + Pb+2 - log_k -21.2162 - delta_h 28 kcal + log_k -21.2162 + delta_h 28 kcal Ag2Se - Ag2Se + H+ = HSe- + 2Ag+ - log_k -43.6448 - delta_h 64.95 kcal + Ag2Se + H+ = HSe- + 2 Ag+ + log_k -43.6448 + delta_h 64.95 kcal CdSe CdSe + H+ = HSe- + Cd+2 - log_k -18.0739 - delta_h 18.16 kcal + log_k -18.0739 + delta_h 18.16 kcal CuSe CuSe + H+ = HSe- + Cu+2 - log_k -26.5121 - delta_h 28.95 kcal + log_k -26.5121 + delta_h 28.95 kcal Cu2Se(alpha) - Cu2Se + H+ = HSe- + 2Cu+ - log_k -36.0922 - delta_h 51.21 kcal + Cu2Se + H+ = HSe- + 2 Cu+ + log_k -36.0922 + delta_h 51.21 kcal CuSe2 - CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 - log_k -33.3655 - delta_h 33.6 kcal + CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2 + log_k -33.3655 + delta_h 33.6 kcal Cu3Se2 - Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 - log_k -63.4911 - delta_h 81.34 kcal + Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2 + log_k -63.4911 + delta_h 81.34 kcal FeSe FeSe + H+ = HSe- + Fe+2 - log_k -7.1466 - delta_h 0.5 kcal + log_k -7.1466 + delta_h 0.5 kcal MnSe MnSe + H+ = HSe- + Mn+2 - log_k 5.3508 - delta_h -13.46 kcal + log_k 5.3508 + delta_h -13.46 kcal ZnSe ZnSe + H+ = HSe- + Zn+2 - log_k -11.3642 - delta_h 6.439 kcal + log_k -11.3642 + delta_h 6.439 kcal # cobalt not defined #CoSe @@ -5075,52 +5079,52 @@ ZnSe NiSe NiSe + H+ = HSe- + Ni+2 - log_k -17.7382 - delta_h -0 kcal + log_k -17.7382 + delta_h -0 kcal SeO2 SeO2 + H2O = HSeO3- + H+ - log_k 0.1246 - delta_h 0.335 kcal + log_k 0.1246 + delta_h 0.335 kcal BaSeO3 BaSeO3 + H+ = HSeO3- + Ba+2 - log_k 4.1634 - delta_h -6.28 kcal + log_k 4.1634 + delta_h -6.28 kcal CaSeO3:2H2O - CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O - log_k 2.8139 - delta_h -4.65 kcal + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O + log_k 2.8139 + delta_h -4.65 kcal CuSeO3:2H2O - CuSeO3:2H2O + H+ = HSeO3- + Cu+2 + 2H2O - log_k 0.4838 - delta_h -8.81 kcal + CuSeO3:2H2O + H+ = HSeO3- + Cu+2 + 2 H2O + log_k 0.4838 + delta_h -8.81 kcal Fe2(SeO3)3:2H2O - Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O - log_k -20.6262 - delta_h -0 kcal + Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O + log_k -20.6262 + delta_h -0 kcal Fe2(OH)4SeO3 - Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O - log_k 1.5539 - delta_h -0 kcal + Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O + log_k 1.5539 + delta_h -0 kcal MgSeO3:6H2O - MgSeO3:6H2O + H+ = HSeO3- + Mg+2 + 6H2O - log_k 4.0314 - delta_h 1.25 kcal + MgSeO3:6H2O + H+ = HSeO3- + Mg+2 + 6 H2O + log_k 4.0314 + delta_h 1.25 kcal MnSeO3:2H2O - MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O - log_k 0.9822 - delta_h 2.03 kcal + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O + log_k 0.9822 + delta_h 2.03 kcal NiSeO3:2H2O - NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O - log_k 2.8147 - delta_h -7.41 kcal + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O + log_k 2.8147 + delta_h -7.41 kcal SrSeO3 SrSeO3 + H+ = HSeO3- + Sr+2 - log_k 0.1034 - delta_h -0 kcal + log_k 0.1034 + delta_h -0 kcal MnSeO3 MnSeO3 + H+ = HSeO3- + Mn+2 - log_k 1.21 - delta_h -0 kcal + log_k 1.21 + delta_h -0 kcal # cobalt not defined #CoSeO3 @@ -5128,181 +5132,181 @@ MnSeO3 # log_k 0.1906 # delta_h -0 kcal Ag2SeO3 - Ag2SeO3 + H+ = HSeO3- + 2Ag+ - log_k -7.07 - delta_h 9.47 kcal + Ag2SeO3 + H+ = HSeO3- + 2 Ag+ + log_k -7.07 + delta_h 9.47 kcal SeO3 - SeO3 + H2O = SeO4-2 + 2H+ - log_k 21.044 + SeO3 + H2O = SeO4-2 + 2 H+ + log_k 21.044 delta_h -34.985 kcal Ag2SeO4 - Ag2SeO4 = SeO4-2 + 2Ag+ - log_k -8.9014 - delta_h 10.45 kcal + Ag2SeO4 = SeO4-2 + 2 Ag+ + log_k -8.9014 + delta_h 10.45 kcal BaSeO4 BaSeO4 = SeO4-2 + Ba+2 - log_k -5.1895 - delta_h 2 kcal + log_k -5.1895 + delta_h 2 kcal CaSeO4:2H2O - CaSeO4:2H2O = SeO4-2 + Ca+2 + 2H2O - log_k -2.9473 - delta_h 0.88 kcal + CaSeO4:2H2O = SeO4-2 + Ca+2 + 2 H2O + log_k -2.9473 + delta_h 0.88 kcal PbSeO4 PbSeO4 = SeO4-2 + Pb+2 - log_k -6.8387 - delta_h 3.8 kcal + log_k -6.8387 + delta_h 3.8 kcal SrSeO4 SrSeO4 = SeO4-2 + Sr+2 - log_k -6.8747 - delta_h 2.69 kcal + log_k -6.8747 + delta_h 2.69 kcal HgMetal - Hg = 0.5Hg2+2 + e- - log_k -13.4552 - delta_h 19.935 kcal + Hg = 0.5 Hg2+2 + e- + log_k -13.4552 + delta_h 19.935 kcal Hg2Br2 - Hg2Br2 = Hg2+2 + 2Br- - log_k -22.2091 - delta_h 31.252 kcal + Hg2Br2 = Hg2+2 + 2 Br- + log_k -22.2091 + delta_h 31.252 kcal Hg2CO3 Hg2CO3 = Hg2+2 + CO3-2 - log_k -13.9586 - delta_h -0 kcal + log_k -13.9586 + delta_h -0 kcal Calomel - Hg2Cl2 = Hg2+2 + 2Cl- - log_k -17.8427 - delta_h 23.444 kcal + Hg2Cl2 = Hg2+2 + 2 Cl- + log_k -17.8427 + delta_h 23.444 kcal Hg2F2 - Hg2F2 = Hg2+2 + 2F- - log_k -3.0811 - delta_h -4.432 kcal + Hg2F2 = Hg2+2 + 2 F- + log_k -3.0811 + delta_h -4.432 kcal Hg2I2 - Hg2I2 = Hg2+2 + 2I- - log_k -28.2782 - delta_h -0 kcal + Hg2I2 = Hg2+2 + 2 I- + log_k -28.2782 + delta_h -0 kcal Hg2(OH)2 - Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O - log_k 5.2603 - delta_h -0 kcal + Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O + log_k 5.2603 + delta_h -0 kcal Hg2HPO4 Hg2HPO4 = Hg2+2 + H+ + PO4-3 - log_k -25.9795 - delta_h -0 kcal + log_k -25.9795 + delta_h -0 kcal Hg2S Hg2S + H+ = Hg2+2 + HS- - log_k -11.6765 - delta_h 16.67 kcal + log_k -11.6765 + delta_h 16.67 kcal Hg2SO4 Hg2SO4 = Hg2+2 + SO4-2 - log_k -6.1593 - delta_h 0.23 kcal + log_k -6.1593 + delta_h 0.23 kcal Hg2SeO3 Hg2SeO3 + H+ = Hg2+2 + HSeO3- - log_k -4.657 - delta_h -0 kcal + log_k -4.657 + delta_h -0 kcal HgBr2 - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -25.373 - delta_h 34.452 kcal + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -25.373 + delta_h 34.452 kcal HgCO3 - HgCO3 + 2H2O = Hg(OH)2 + CO3-2 + 2H+ - log_k -28.6817 - delta_h 22.13 kcal + HgCO3 + 2 H2O = Hg(OH)2 + CO3-2 + 2 H+ + log_k -28.6817 + delta_h 22.13 kcal HgCl2 - HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ - log_k -21.7858 - delta_h 27.264 kcal + HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+ + log_k -21.7858 + delta_h 27.264 kcal Coccinite - HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ - log_k -34.6599 - delta_h 49.732 kcal + HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ + log_k -34.6599 + delta_h 49.732 kcal Montroydite HgO + H2O = Hg(OH)2 - log_k -3.6503 - delta_h 5.115 kcal + log_k -3.6503 + delta_h 5.115 kcal Hg(OH)2 Hg(OH)2 = Hg(OH)2 - log_k -3.4963 - delta_h -0 kcal + log_k -3.4963 + delta_h -0 kcal Cinnabar - HgS + 2H2O = Hg(OH)2 + HS- + H+ - log_k -45.1885 - delta_h 60.43 kcal + HgS + 2 H2O = Hg(OH)2 + HS- + H+ + log_k -45.1885 + delta_h 60.43 kcal Metacinnabar - HgS + 2H2O = Hg(OH)2 + HS- + H+ - log_k -44.822 - delta_h 59.53 kcal + HgS + 2 H2O = Hg(OH)2 + HS- + H+ + log_k -44.822 + delta_h 59.53 kcal HgSO4 - HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ - log_k -9.4189 - delta_h 3.51 kcal + HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+ + log_k -9.4189 + delta_h 3.51 kcal HgSeO3 - HgSeO3 + 2H2O = Hg(OH)2 + HSeO3- + H+ - log_k -12.6953 - delta_h -0 kcal + HgSeO3 + 2 H2O = Hg(OH)2 + HSeO3- + H+ + log_k -12.6953 + delta_h -0 kcal HgI2:2NH3 - HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ - log_k -16.1066 - delta_h 32.632 kcal + HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+ + log_k -16.1066 + delta_h 32.632 kcal HgI2:6NH3 - HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ - log_k 33.8566 + HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+ + log_k 33.8566 delta_h -20.568 kcal Cr(OH)2 - Cr(OH)2 + 2H+ = Cr+2 + 2H2O - log_k 10.8189 - delta_h -8.51 kcal + Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O + log_k 10.8189 + delta_h -8.51 kcal CrBr3 - CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ - log_k 19.9086 + CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+ + log_k 19.9086 delta_h -33.777 kcal CrCl3 - CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ - log_k 13.5067 + CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+ + log_k 13.5067 delta_h -27.509 kcal CrF3 - CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ - log_k -13.2597 - delta_h -4.363 kcal + CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+ + log_k -13.2597 + delta_h -4.363 kcal CrI3 - CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ - log_k 20.4767 + CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+ + log_k 20.4767 delta_h -32.127 kcal FeCr2O4 - FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 - log_k -0.9016 - delta_h -24.86 kcal + FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2 + log_k -0.9016 + delta_h -24.86 kcal MgCr2O4 - MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 - log_k 12.0796 - delta_h -39.86 kcal + MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2 + log_k 12.0796 + delta_h -39.86 kcal CrMetal - Cr = Cr+2 + 2e- - log_k 32.244 - delta_h -34.3 kcal + Cr = Cr+2 + 2 e- + log_k 32.244 + delta_h -34.3 kcal Cr2O3 - Cr2O3 + 2H+ + H2O = 2Cr(OH)2+ - log_k -3.3937 + Cr2O3 + 2 H+ + H2O = 2 Cr(OH)2+ + log_k -3.3937 delta_h -12.125 kcal Cr(OH)3(A) Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k -0.75 - delta_h -0 kcal + log_k -0.75 + delta_h -0 kcal Cr(OH)3(C) Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k 1.7005 - delta_h -7.115 kcal + log_k 1.7005 + delta_h -7.115 kcal CrCl2 - CrCl2 = Cr+2 + 2Cl- - log_k 15.8676 + CrCl2 = Cr+2 + 2 Cl- + log_k 15.8676 delta_h -19.666 kcal Ag2CrO4 - Ag2CrO4 = CrO4-2 + 2Ag+ - log_k -11.5548 - delta_h 14.04 kcal + Ag2CrO4 = CrO4-2 + 2 Ag+ + log_k -11.5548 + delta_h 14.04 kcal BaCrO4 BaCrO4 = CrO4-2 + Ba+2 - log_k -9.6681 - delta_h 6.39 kcal + log_k -9.6681 + delta_h 6.39 kcal # Cesium not defined #Cs2CrO4 @@ -5316,335 +5320,335 @@ BaCrO4 CuCrO4 CuCrO4 = CrO4-2 + Cu+2 - log_k -5.4754 - delta_h -0 kcal + log_k -5.4754 + delta_h -0 kcal K2CrO4 - K2CrO4 = CrO4-2 + 2K+ - log_k 0.0073 - delta_h 4.25 kcal + K2CrO4 = CrO4-2 + 2 K+ + log_k 0.0073 + delta_h 4.25 kcal K2Cr2O7 - K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ - log_k -15.6712 - delta_h 18.125 kcal + K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+ + log_k -15.6712 + delta_h 18.125 kcal Li2CrO4 - Li2CrO4 = CrO4-2 + 2Li+ - log_k 4.8568 + Li2CrO4 = CrO4-2 + 2 Li+ + log_k 4.8568 delta_h -10.822 kcal MgCrO4 MgCrO4 = CrO4-2 + Mg+2 - log_k 5.3801 - delta_h -21.26 kcal + log_k 5.3801 + delta_h -21.26 kcal (NH4)2CrO4 - (NH4)2CrO4 = CrO4-2 + 2NH4+ - log_k 0.4046 - delta_h 2.19 kcal + (NH4)2CrO4 = CrO4-2 + 2 NH4+ + log_k 0.4046 + delta_h 2.19 kcal Na2CrO4 - Na2CrO4 = CrO4-2 + 2Na+ - log_k 3.2618 - delta_h -4.61 kcal + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 3.2618 + delta_h -4.61 kcal Na2Cr2O7 - Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ - log_k -9.8953 - delta_h 5.305 kcal + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+ + log_k -9.8953 + delta_h 5.305 kcal PbCrO4 PbCrO4 = CrO4-2 + Pb+2 - log_k -13.6848 - delta_h 10.23 kcal + log_k -13.6848 + delta_h 10.23 kcal Rb2CrO4 - Rb2CrO4 = CrO4-2 + 2Rb+ - log_k -0.0968 - delta_h 5.892 kcal + Rb2CrO4 = CrO4-2 + 2 Rb+ + log_k -0.0968 + delta_h 5.892 kcal SrCrO4 SrCrO4 = CrO4-2 + Sr+2 - log_k -4.8443 - delta_h -2.42 kcal + log_k -4.8443 + delta_h -2.42 kcal CrO3 - CrO3 + H2O = CrO4-2 + 2H+ - log_k -3.2105 - delta_h -1.245 kcal + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.2105 + delta_h -1.245 kcal CaCrO4 CaCrO4 = Ca+2 + CrO4-2 - log_k -2.2657 - delta_h -6.44 kcal + log_k -2.2657 + delta_h -6.44 kcal Hg2CrO4 Hg2CrO4 = Hg2+2 + CrO4-2 - log_k -8.7031 - delta_h -0 kcal + log_k -8.7031 + delta_h -0 kcal Tl2CrO4 - Tl2CrO4 = 2Tl+ + CrO4-2 - log_k -12.0136 - delta_h 25.31 kcal + Tl2CrO4 = 2 Tl+ + CrO4-2 + log_k -12.0136 + delta_h 25.31 kcal Ag4FeCyanide6:H2O - Ag4FeCyanide6:H2O = 6Cyanide- + 4Ag+ + Fe+2 + H2O - log_k -89.6909 - delta_h -0 kcal + Ag4FeCyanide6:H2O = 6 Cyanide- + 4 Ag+ + Fe+2 + H2O + log_k -89.6909 + delta_h -0 kcal AgCyanide AgCyanide = Cyanide- + Ag+ - log_k -16.218 - delta_h 26.385 kcal + log_k -16.218 + delta_h 26.385 kcal Cd2FeCyanide6:7H2O - Cd2FeCyanide6:7H2O = 6Cyanide- + 2Cd+2 + Fe+2 + 7H2O - log_k -62.9824 - delta_h -0 kcal + Cd2FeCyanide6:7H2O = 6 Cyanide- + 2 Cd+2 + Fe+2 + 7 H2O + log_k -62.9824 + delta_h -0 kcal CrCyanide CrCyanide = Cyanide- + Cr+2 + e- - log_k 23.888 - delta_h -0 kcal + log_k 23.888 + delta_h -0 kcal Cr2Cyanide - Cr2Cyanide = Cyanide- + 2Cr+2 + 3e- - log_k 56.645 - delta_h -0 kcal + Cr2Cyanide = Cyanide- + 2 Cr+2 + 3 e- + log_k 56.645 + delta_h -0 kcal CuCyanide CuCyanide = Cyanide- + Cu+ - log_k -19.4974 - delta_h 30.2 kcal + log_k -19.4974 + delta_h 30.2 kcal Cu2FeCyanide6 - Cu2FeCyanide6 = 6Cyanide- + 2Cu+2 + Fe+2 - log_k -61.4168 - delta_h -0 kcal + Cu2FeCyanide6 = 6 Cyanide- + 2 Cu+2 + Fe+2 + log_k -61.4168 + delta_h -0 kcal CyanideI - CyanideI + 2e- = Cyanide- + I- - log_k 11.3114 + CyanideI + 2 e- = Cyanide- + I- + log_k 11.3114 delta_h -17.309 kcal K12Ni8(FeCyanide6)7 - K12Ni8(FeCyanide6)7 = 42Cyanide- + 12K+ + 8Ni+2 + 7Fe+2 - log_k -431.09 - delta_h -0 kcal + K12Ni8(FeCyanide6)7 = 42 Cyanide- + 12 K+ + 8 Ni+2 + 7 Fe+2 + log_k -431.09 + delta_h -0 kcal KCyanide(I) KCyanide = Cyanide- + K+ - log_k 1.4403 - delta_h 2.74 kcal + log_k 1.4403 + delta_h 2.74 kcal K2CdFeCyanide6 - K2CdFeCyanide6 = 6Cyanide- + 2K+ + Cd+2 + Fe+2 - log_k -63.0279 - delta_h -0 kcal + K2CdFeCyanide6 = 6 Cyanide- + 2 K+ + Cd+2 + Fe+2 + log_k -63.0279 + delta_h -0 kcal K4Ni4(FeCyanide6)3 - K4Ni4(FeCyanide6)3 = 18Cyanide- + 4K+ + 4Ni+2 + 3Fe+2 - log_k -183.547 - delta_h -0 kcal + K4Ni4(FeCyanide6)3 = 18 Cyanide- + 4 K+ + 4 Ni+2 + 3 Fe+2 + log_k -183.547 + delta_h -0 kcal K4FeCyanide6 - K4FeCyanide6 = 6Cyanide- + 4K+ + Fe+2 - log_k -48.8241 - delta_h 95.62 kcal + K4FeCyanide6 = 6 Cyanide- + 4 K+ + Fe+2 + log_k -48.8241 + delta_h 95.62 kcal K2Mn3(FeCyanide6)2 - K2Mn3(FeCyanide6)2 = 12Cyanide- + 2K+ + 3Mn+2 + 2Fe+2 - log_k -121.001 - delta_h -0 kcal + K2Mn3(FeCyanide6)2 = 12 Cyanide- + 2 K+ + 3 Mn+2 + 2 Fe+2 + log_k -121.001 + delta_h -0 kcal K2Ni3(FeCyanide6)2 - K2Ni3(FeCyanide6)2 = 12Cyanide- + 2K+ + 3Ni+2 + 2Fe+2 - log_k -123.127 - delta_h -0 kcal + K2Ni3(FeCyanide6)2 = 12 Cyanide- + 2 K+ + 3 Ni+2 + 2 Fe+2 + log_k -123.127 + delta_h -0 kcal K4FeCyanide6:3H2O - K4FeCyanide6:3H2O = 6Cyanide- + 4K+ + Fe+2 + 3H2O - log_k -49.5424 - delta_h 99.175 kcal + K4FeCyanide6:3H2O = 6 Cyanide- + 4 K+ + Fe+2 + 3 H2O + log_k -49.5424 + delta_h 99.175 kcal K12Cd8(FeCyanide6)7 - K12Cd8(FeCyanide6)7 = 42Cyanide- + 12K+ + 8Cd+2 + 7Fe+2 - log_k -441.985 - delta_h -0 kcal + K12Cd8(FeCyanide6)7 = 42 Cyanide- + 12 K+ + 8 Cd+2 + 7 Fe+2 + log_k -441.985 + delta_h -0 kcal KZn1.5FeCyanide6 - KZn1.5FeCyanide6 = 6Cyanide- + K+ + 1.5Zn+2 + Fe+2 - log_k -66.8086 - delta_h -0 kcal + KZn1.5FeCyanide6 = 6 Cyanide- + K+ + 1.5 Zn+2 + Fe+2 + log_k -66.8086 + delta_h -0 kcal K3FeCyanide6 - K3FeCyanide6 = 6Cyanide- + 3K+ + Fe+3 - log_k -54.644 - delta_h 83.29 kcal + K3FeCyanide6 = 6 Cyanide- + 3 K+ + Fe+3 + log_k -54.644 + delta_h 83.29 kcal K8Mn6(FeCyanide6)5 - K8Mn6(FeCyanide6)5 = 30Cyanide- + 8K+ + 6Mn+2 + 5Fe+2 - log_k -293.685 - delta_h -0 kcal + K8Mn6(FeCyanide6)5 = 30 Cyanide- + 8 K+ + 6 Mn+2 + 5 Fe+2 + log_k -293.685 + delta_h -0 kcal K2Cu2FeCyanide6 - K2Cu2FeCyanide6 = 6Cyanide- + 2K+ + 2Cu+ + Fe+2 - log_k -72.5142 - delta_h -0 kcal + K2Cu2FeCyanide6 = 6 Cyanide- + 2 K+ + 2 Cu+ + Fe+2 + log_k -72.5142 + delta_h -0 kcal Mn2FeCyanide6 - Mn2FeCyanide6 = 6Cyanide- + 2Mn+2 + Fe+2 - log_k -59.0272 - delta_h -0 kcal + Mn2FeCyanide6 = 6 Cyanide- + 2 Mn+2 + Fe+2 + log_k -59.0272 + delta_h -0 kcal NaCyanide NaCyanide = Cyanide- + Na+ - log_k 2.2869 - delta_h -0.52 kcal + log_k 2.2869 + delta_h -0.52 kcal Pb2FeCyanide6:3H2O - Pb2FeCyanide6:3H2O = 6Cyanide- + 2Pb+2 + Fe+2 + 3H2O - log_k -63.6011 - delta_h -0 kcal + Pb2FeCyanide6:3H2O = 6 Cyanide- + 2 Pb+2 + Fe+2 + 3 H2O + log_k -63.6011 + delta_h -0 kcal Tl4FeCyanide6:2H2O - Tl4FeCyanide6:2H2O = 6Cyanide- + 4Tl+ + Fe+2 + 2H2O - log_k -56.9162 - delta_h -0 kcal + Tl4FeCyanide6:2H2O = 6 Cyanide- + 4 Tl+ + Fe+2 + 2 H2O + log_k -56.9162 + delta_h -0 kcal Zn2FeCyanide6:2H2O - Zn2FeCyanide6:2H2O = 6Cyanide- + 2Zn+2 + Fe+2 + 2H2O - log_k -61.2321 - delta_h -0 kcal + Zn2FeCyanide6:2H2O = 6 Cyanide- + 2 Zn+2 + Fe+2 + 2 H2O + log_k -61.2321 + delta_h -0 kcal AgCyanate AgCyanate = Cyanate- + Ag+ - log_k -6.6159 - delta_h 13.175 kcal + log_k -6.6159 + delta_h 13.175 kcal Ag4Fe(Cyanide)6 - Ag4Fe(Cyanide)6 = 6Cyanide- + 4Ag+ + Fe+2 - log_k -193.914 - delta_h 260.91 kcal + Ag4Fe(Cyanide)6 = 6 Cyanide- + 4 Ag+ + Fe+2 + log_k -193.914 + delta_h 260.91 kcal Cd2Fe(Cyanide)6 - Cd2Fe(Cyanide)6 = 6Cyanide- + 2Cd+2 + Fe+2 - log_k -28.2243 - delta_h -0 kcal + Cd2Fe(Cyanide)6 = 6 Cyanide- + 2 Cd+2 + Fe+2 + log_k -28.2243 + delta_h -0 kcal Hg(Cyanide)2 - Hg(Cyanide)2 + 2H2O = Hg(OH)2 + 2Cyanide- + 2H+ - log_k -45.3791 - delta_h 60.73 kcal + Hg(Cyanide)2 + 2 H2O = Hg(OH)2 + 2 Cyanide- + 2 H+ + log_k -45.3791 + delta_h 60.73 kcal Pb2Fe(Cyanide)6 - Pb2Fe(Cyanide)6 = 6Cyanide- + 2Pb+2 + Fe+2 - log_k -27.5895 - delta_h -0 kcal + Pb2Fe(Cyanide)6 = 6 Cyanide- + 2 Pb+2 + Fe+2 + log_k -27.5895 + delta_h -0 kcal Zn2Fe(Cyanide)6 - Zn2Fe(Cyanide)6 = 6Cyanide- + 2Zn+2 + Fe+2 - log_k -29.9263 - delta_h -0 kcal + Zn2Fe(Cyanide)6 = 6 Cyanide- + 2 Zn+2 + Fe+2 + log_k -29.9263 + delta_h -0 kcal CH4(g) - CH4 + 3H2O = CO3-2 + 8e- + 10H+ - log_k -40.1 - delta_h 61 kcal + CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+ + log_k -40.1 + delta_h 61 kcal CO2(g) - CO2 + H2O = CO3-2 + 2H+ - log_k -18.16 - delta_h 0.53 kcal + CO2 + H2O = CO3-2 + 2 H+ + log_k -18.16 + delta_h 0.53 kcal O2(g) - O2 + 4H+ + 4e- = 2H2O - log_k 83.12 + O2 + 4 H+ + 4 e- = 2 H2O + log_k 83.12 delta_h -133.83 kcal Hg(g) - Hg = 0.5Hg2+2 + e- - log_k -7.8708 - delta_h 5.265 kcal + Hg = 0.5 Hg2+2 + e- + log_k -7.8708 + delta_h 5.265 kcal Hg2(g) - Hg2 = Hg2+2 + 2e- - log_k -14.963 - delta_h 13.87 kcal + Hg2 = Hg2+2 + 2 e- + log_k -14.963 + delta_h 13.87 kcal Hg(CH3)2(g) - Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ - log_k -73.724 - delta_h 115.4 kcal + Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+ + log_k -73.724 + delta_h 115.4 kcal HgBr(g) - HgBr = 0.5Hg2+2 + Br- - log_k 16.79 + HgBr = 0.5 Hg2+2 + Br- + log_k 16.79 delta_h -34.004 kcal HgCl(g) - HgCl = 0.5Hg2+2 + Cl- - log_k 20.5 + HgCl = 0.5 Hg2+2 + Cl- + log_k 20.5 delta_h -40.098 kcal HgF(g) - HgF = 0.5Hg2+2 + F- - log_k 32.72 + HgF = 0.5 Hg2+2 + F- + log_k 32.72 delta_h -60.916 kcal HgI(g) - HgI = 0.5Hg2+2 + I- - log_k 11.15 + HgI = 0.5 Hg2+2 + I- + log_k 11.15 delta_h -25.264 kcal HgBr2(g) - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -18.47 - delta_h 14.35 kcal + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -18.47 + delta_h 14.35 kcal HgF2(g) - HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ - log_k 0.38 - delta_h -0 kcal + HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+ + log_k 0.38 + delta_h -0 kcal HgI2(g) - HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ - log_k -27.28 - delta_h 28.63 kcal + HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ + log_k -27.28 + delta_h 28.63 kcal SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES -Hfo_wOH = Hfo_wOH - log_k 0.0 -Hfo_sOH = Hfo_sOH - log_k 0.0 -Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 -Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 -Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 -Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 -Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 -Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.97 -Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.9 -Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.43 -Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.85 -Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 -Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ - log_k 1.898 -Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ - log_k -0.8626 -Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.15 -Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 -Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.71 -Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 -Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -5.85 +Hfo_wOH = Hfo_wOH + log_k 0 +Hfo_sOH = Hfo_sOH + log_k 0 +Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 +Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 +Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 +Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 +Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.97 +Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.9 +Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.43 +Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.85 +Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 +Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ + log_k 1.898 +Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ + log_k -0.8626 +Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ + log_k 0.15 +Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ + log_k -2.5 +Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.71 +Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 +Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 -Hfo_sOH + H+ + SO4-2 = Hfo_sSO4- + H2O - log_k 7.78 -Hfo_wOH + H+ + SO4-2 = Hfo_wSO4- + H2O - log_k 7.78 + log_k -7.2 +Hfo_sOH + H+ + SO4-2 = Hfo_sSO4- + H2O + log_k 7.78 +Hfo_wOH + H+ + SO4-2 = Hfo_wSO4- + H2O + log_k 7.78 Hfo_sOH + SO4-2 = Hfo_sOHSO4-2 - log_k 0.79 + log_k 0.79 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 -Hfo_sOH + PO4-3 + 3H+ = Hfo_sH2PO4 + H2O - log_k 31.29 -Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 -Hfo_sOH + PO4-3 + 2H+ = Hfo_sHPO4- + H2O - log_k 25.39 -Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 + log_k 0.79 +Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O + log_k 31.29 +Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 +Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O + log_k 25.39 +Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O - log_k 17.72 + log_k 17.72 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 + log_k 17.72 Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O - log_k 5.41 + log_k 5.41 Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 + log_k 5.41 Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O - log_k 8.67 + log_k 8.67 Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O - log_k 8.67 -Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ - log_k 2.99 -Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ - log_k 2.99 -Hfo_sOH + H3AsO4 = Hfo_sAsO4-2 + H2O + 2H+ - log_k -4.7 -Hfo_wOH + H3AsO4 = Hfo_wAsO4-2 + H2O + 2H+ - log_k -4.7 -Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3H+ - log_k -10.15 -Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3H+ - log_k -10.15 + log_k 8.67 +Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ + log_k 2.99 +Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ + log_k 2.99 +Hfo_sOH + H3AsO4 = Hfo_sAsO4-2 + H2O + 2 H+ + log_k -4.7 +Hfo_wOH + H3AsO4 = Hfo_wAsO4-2 + H2O + 2 H+ + log_k -4.7 +Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+ + log_k -10.15 +Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+ + log_k -10.15 Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O - log_k 0.62 + log_k 0.62 Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 END diff --git a/database/minteq.v4.dat b/database/minteq.v4.dat index 48f51bca..3e81fd8f 100644 --- a/database/minteq.v4.dat +++ b/database/minteq.v4.dat @@ -1,127 +1,131 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.v4.dat, 15/03/2024 15:27, 13208 lines, 399299 bytes, md5=fa307060a8f8affd6f41cb15d2225ff6 +# Created 17 May 2024 14:30:41 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minteq.v4.dat" + # $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $ SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 2.0 HCO3 61.0173 -E e- 0 0 0 -O H2O 0 O 16.00 -O(-2) H2O 0 O -O(0) O2 0 O -Ag Ag+ 0.0 Ag 107.868 -Al Al+3 0.0 Al 26.9815 -As H3AsO4 -1.0 As 74.9216 -As(3) H3AsO3 0.0 As -As(5) H3AsO4 -1.0 As -B H3BO3 0.0 B 10.81 -Ba Ba+2 0.0 Ba 137.33 -Be Be+2 0.0 Be 9.0122 -Br Br- 0.0 Br 79.904 -C CO3-2 2.0 CO3 12.0111 -C(4) CO3-2 2.0 CO3 12.0111 -Cyanide Cyanide- 1.0 Cyanide 26.0177 -Dom_a Dom_a 0.0 C 12.0111 -Dom_b Dom_b 0.0 C 12.0111 -Dom_c Dom_c 0.0 C 12.0111 -Ca Ca+2 0.0 Ca 40.078 -Cd Cd+2 0.0 Cd 112.41 -Cl Cl- 0.0 Cl 35.453 -Co Co+3 -1.0 Co 58.9332 -Co(2) Co+2 0.0 Co -Co(3) Co+3 -1.0 Co -Cr CrO4-2 1.0 Cr 51.996 -Cr(2) Cr+2 0.0 Cr -Cr(3) Cr(OH)2+ 0.0 Cr -Cr(6) CrO4-2 1.0 Cr -Cu Cu+2 0.0 Cu 63.546 -Cu(1) Cu+ 0.0 Cu -Cu(2) Cu+2 0.0 Cu -F F- 0.0 F 18.9984 -Fe Fe+3 -2.0 Fe 55.847 -Fe(2) Fe+2 0.0 Fe -Fe(3) Fe+3 -2.0 Fe -H H+ -1.0 H 1.0079 -H(0) H2 0 H -H(1) H+ -1.0 H -Hg Hg(OH)2 0.0 Hg 200.59 -Hg(0) Hg 0.0 Hg -Hg(1) Hg2+2 0.0 Hg -Hg(2) Hg(OH)2 0.0 Hg -I I- 0.0 I 126.904 -K K+ 0.0 K 39.0983 -Li Li+ 0.0 Li 6.941 -Mg Mg+2 0.0 Mg 24.305 -Mn Mn+3 0.0 Mn 54.938 -Mn(2) Mn+2 0.0 Mn -Mn(3) Mn+3 0.0 Mn -Mn(6) MnO4-2 0.0 Mn -Mn(7) MnO4- 0.0 Mn -Mo MoO4-2 0.0 Mo 95.94 -N NO3- 0.0 N 14.0067 -N(-3) NH4+ 0.0 N -N(3) NO2- 0.0 N -N(5) NO3- 0.0 N -Na Na+ 0.0 Na 22.9898 -Ni Ni+2 0.0 Ni 58.69 -P PO4-3 2.0 P 30.9738 -Pb Pb+2 0.0 Pb 207.2 -S SO4-2 0.0 SO4 32.066 -S(-2) HS- 1.0 S +Alkalinity CO3-2 2 HCO3 61.0173 +E e- 1 0 0 +O H2O 0 O 16 +O(-2) H2O 0 O +O(0) O2 0 O +Ag Ag+ 0 Ag 107.868 +Al Al+3 0 Al 26.9815 +As H3AsO4 -1 As 74.9216 +As(3) H3AsO3 0 As +As(5) H3AsO4 -1 As +B H3BO3 0 B 10.81 +Ba Ba+2 0 Ba 137.33 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.0111 +C(4) CO3-2 2 CO3 12.0111 +Cyanide Cyanide- 1 Cyanide 26.0177 +Dom_a Dom_a 0 C 12.0111 +Dom_b Dom_b 0 C 12.0111 +Dom_c Dom_c 0 C 12.0111 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.41 +Cl Cl- 0 Cl 35.453 +Co Co+3 -1 Co 58.9332 +Co(2) Co+2 0 Co +Co(3) Co+3 -1 Co +Cr CrO4-2 1 Cr 51.996 +Cr(2) Cr+2 0 Cr +Cr(3) Cr(OH)2+ 0 Cr +Cr(6) CrO4-2 1 Cr +Cu Cu+2 0 Cu 63.546 +Cu(1) Cu+ 0 Cu +Cu(2) Cu+2 0 Cu +F F- 0 F 18.9984 +Fe Fe+3 -2 Fe 55.847 +Fe(2) Fe+2 0 Fe +Fe(3) Fe+3 -2 Fe +H H+ -1 H 1.0079 +H(0) H2 0 H +H(1) H+ -1 H +Hg Hg(OH)2 0 Hg 200.59 +Hg(0) Hg 0 Hg +Hg(1) Hg2+2 0 Hg +Hg(2) Hg(OH)2 0 Hg +I I- 0 I 126.904 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+3 0 Mn 54.938 +Mn(2) Mn+2 0 Mn +Mn(3) Mn+3 0 Mn +Mn(6) MnO4-2 0 Mn +Mn(7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(-3) NH4+ 0 N +N(3) NO2- 0 N +N(5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +P PO4-3 2 P 30.9738 +Pb Pb+2 0 Pb 207.2 +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S #S(0) S 0.0 S -S(6) SO4-2 0.0 SO4 -Sb Sb(OH)6- 0.0 Sb 121.75 -Sb(3) Sb(OH)3 0.0 Sb -Sb(5) Sb(OH)6- 0.0 Sb -Se SeO4-2 0.0 Se 78.96 -Se(-2) HSe- 0.0 Se -Se(4) HSeO3- 0.0 Se -Se(6) SeO4-2 0.0 Se -Si H4SiO4 0.0 SiO2 28.0843 -Sn Sn(OH)6-2 0.0 Sn 118.71 -Sn(2) Sn(OH)2 0.0 Sn -Sn(4) Sn(OH)6-2 0.0 Sn -Sr Sr+2 0.0 Sr 87.62 -Tl Tl(OH)3 0.0 Tl 204.383 -Tl(1) Tl+ 0.0 Tl -Tl(3) Tl(OH)3 0.0 Tl -U UO2+2 0.0 U 238.029 -U(3) U+3 0.0 U -U(4) U+4 -4.0 U -U(5) UO2+ 0.0 U -U(6) UO2+2 0.0 U -V VO2+ -2.0 V 50.94 -V(2) V+2 0.0 V -V(3) V+3 -3.0 V -V(4) VO+2 0.0 V -V(5) VO2+ -2.0 V -Zn Zn+2 0.0 Zn 65.39 -Benzoate Benzoate- 0.0 121.116 121.116 -Phenylacetate Phenylacetate- 0.0 135.142 135.142 -Isophthalate Isophthalate-2 0.0 164.117 164.117 -Diethylamine Diethylamine 1.0 73.138 73.138 -Butylamine Butylamine 1.0 73.138 73.138 -Methylamine Methylamine 1.0 31.057 31.057 -Dimethylamine Dimethylamine 1.0 45.084 45.084 -Hexylamine Hexylamine 1.0 101.192 101.192 -Ethylenediamine Ethylenediamine 2.0 60.099 60.099 -Propylamine Propylamine 1.0 59.111 59.111 -Isopropylamine Isopropylamine 1.0 59.111 59.111 -Trimethylamine Trimethylamine 1.0 59.111 59.111 -Citrate Citrate-3 2.0 189.102 189.102 -Nta Nta-3 1.0 188.117 188.117 -Edta Edta-4 2.0 288.214 288.214 -Propionate Propionate- 1.0 73.072 73.072 -Butyrate Butyrate- 1.0 87.098 87.098 -Isobutyrate Isobutyrate- 1.0 87.098 87.098 -Two_picoline Two_picoline 1.0 93.128 93.128 -Three_picoline Three_picoline 1.0 93.128 93.128 -Four_picoline Four_picoline 1.0 93.128 93.128 -Formate Formate- 0.0 45.018 45.018 -Isovalerate Isovalerate- 1.0 101.125 101.125 -Valerate Valerate- 1.0 101.125 101.125 -Acetate Acetate- 1.0 59.045 59.045 -Tartarate Tartarate-2 0.0 148.072 148.072 -Glycine Glycine- 1.0 74.059 74.059 -Salicylate Salicylate-2 1.0 136.107 136.107 -Glutamate Glutamate-2 1.0 145.115 145.115 -Phthalate Phthalate-2 1.0 164.117 164.117 +S(6) SO4-2 0 SO4 +Sb Sb(OH)6- 0 Sb 121.75 +Sb(3) Sb(OH)3 0 Sb +Sb(5) Sb(OH)6- 0 Sb +Se SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se +Se(4) HSeO3- 0 Se +Se(6) SeO4-2 0 Se +Si H4SiO4 0 SiO2 28.0843 +Sn Sn(OH)6-2 0 Sn 118.71 +Sn(2) Sn(OH)2 0 Sn +Sn(4) Sn(OH)6-2 0 Sn +Sr Sr+2 0 Sr 87.62 +Tl Tl(OH)3 0 Tl 204.383 +Tl(1) Tl+ 0 Tl +Tl(3) Tl(OH)3 0 Tl +U UO2+2 0 U 238.029 +U(3) U+3 0 U +U(4) U+4 -4 U +U(5) UO2+ 0 U +U(6) UO2+2 0 U +V VO2+ -2 V 50.94 +V(2) V+2 0 V +V(3) V+3 -3 V +V(4) VO+2 0 V +V(5) VO2+ -2 V +Zn Zn+2 0 Zn 65.39 +Benzoate Benzoate- 0 121.116 121.116 +Phenylacetate Phenylacetate- 0 135.142 135.142 +Isophthalate Isophthalate-2 0 164.117 164.117 +Diethylamine Diethylamine 1 73.138 73.138 +Butylamine Butylamine 1 73.138 73.138 +Methylamine Methylamine 1 31.057 31.057 +Dimethylamine Dimethylamine 1 45.084 45.084 +Hexylamine Hexylamine 1 101.192 101.192 +Ethylenediamine Ethylenediamine 2 60.099 60.099 +Propylamine Propylamine 1 59.111 59.111 +Isopropylamine Isopropylamine 1 59.111 59.111 +Trimethylamine Trimethylamine 1 59.111 59.111 +Citrate Citrate-3 2 189.102 189.102 +Nta Nta-3 1 188.117 188.117 +Edta Edta-4 2 288.214 288.214 +Propionate Propionate- 1 73.072 73.072 +Butyrate Butyrate- 1 87.098 87.098 +Isobutyrate Isobutyrate- 1 87.098 87.098 +Two_picoline Two_picoline 1 93.128 93.128 +Three_picoline Three_picoline 1 93.128 93.128 +Four_picoline Four_picoline 1 93.128 93.128 +Formate Formate- 0 45.018 45.018 +Isovalerate Isovalerate- 1 101.125 101.125 +Valerate Valerate- 1 101.125 101.125 +Acetate Acetate- 1 59.045 59.045 +Tartarate Tartarate-2 0 148.072 148.072 +Glycine Glycine- 1 74.059 74.059 +Salicylate Salicylate-2 1 136.107 136.107 +Glutamate Glutamate-2 1 145.115 145.115 +Phthalate Phthalate-2 1 164.117 164.117 SOLUTION_SPECIES e- = e- log_k 0 @@ -143,7 +147,7 @@ Br- = Br- log_k 0 CO3-2 = CO3-2 log_k 0 -Cyanide- = Cyanide- +Cyanide- = Cyanide- log_k 0 Dom_a = Dom_a log_k 0 @@ -275,12933 +279,12933 @@ Phthalate-2 = Phthalate-2 log_k 0 SOLUTION_SPECIES Fe+3 + e- = Fe+2 - log_k 13.032 - delta_h -42.7 kJ - -gamma 0 0 + log_k 13.032 + delta_h -42.7 kJ + -gamma 0 0 # Id: 2802810 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: -H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O - log_k 18.898 - delta_h -125.6 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O + log_k 18.898 + delta_h -125.6 kJ + -gamma 0 0 # Id: 600610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O - log_k 24.31 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O + log_k 24.31 + delta_h 0 kJ + -gamma 0 0 # Id: 7407410 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 3e- + 4H+ = U+3 + 2H2O - log_k 0.42 - delta_h -42 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O + log_k 0.42 + delta_h -42 kJ + -gamma 0 0 # Id: 8908930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 2e- + 4H+ = U+4 + 2H2O - log_k 9.216 - delta_h -144.1 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O + log_k 9.216 + delta_h -144.1 kJ + -gamma 0 0 # Id: 8918930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + e- = UO2+ - log_k 2.785 - delta_h -13.8 kJ - -gamma 0 0 + log_k 2.785 + delta_h -13.8 kJ + -gamma 0 0 # Id: 8928930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: e- + Mn+3 = Mn+2 - log_k 25.35 - delta_h -107.8 kJ - -gamma 0 0 + log_k 25.35 + delta_h -107.8 kJ + -gamma 0 0 # Id: 4704710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + e- = Co+2 - log_k 32.4 - delta_h 0 kJ - -gamma 0 0 + log_k 32.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2002010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+2 + e- = Cu+ - log_k 2.69 - delta_h 6.9 kJ - -gamma 0 0 + log_k 2.69 + delta_h 6.9 kJ + -gamma 0 0 # Id: 2302310 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: V+3 + e- = V+2 - log_k -4.31 - delta_h 0 kJ - -gamma 0 0 + log_k -4.31 + delta_h 0 kJ + -gamma 0 0 # Id: 9009010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO+2 + e- + 2H+ = V+3 + H2O - log_k 5.696 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + e- + 2 H+ = V+3 + H2O + log_k 5.696 + delta_h 0 kJ + -gamma 0 0 # Id: 9019020 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO2+ + e- + 2H+ = VO+2 + H2O - log_k 16.903 - delta_h -122.7 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO2+ + e- + 2 H+ = VO+2 + H2O + log_k 16.903 + delta_h -122.7 kJ + -gamma 0 0 # Id: 9029030 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -SO4-2 + 9H+ + 8e- = HS- + 4H2O - log_k 33.66 - delta_h -60.14 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + log_k 33.66 + delta_h -60.14 kJ + -gamma 0 0 # Id: 7307320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O - log_k 19.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 2 e- + 4 H+ = Sn(OH)2 + 4 H2O + log_k 19.2 + delta_h 0 kJ + -gamma 0 0 # Id: 7907910 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O - log_k 45.55 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O + log_k 45.55 + delta_h 0 kJ + -gamma 0 0 # Id: 8708710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -HSeO3- + 6e- + 6H+ = HSe- + 3H2O - log_k 44.86 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O + log_k 44.86 + delta_h 0 kJ + -gamma 0 0 # Id: 7607610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -SeO4-2 + 2e- + 3H+ = HSeO3- + H2O - log_k 36.308 - delta_h -201.2 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O + log_k 36.308 + delta_h -201.2 kJ + -gamma 0 0 # Id: 7617620 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -0.5Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +0.5 Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: -2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O - log_k 43.185 - delta_h -63.59 kJ - -gamma 0 0 +2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O + log_k 43.185 + delta_h -63.59 kJ + -gamma 0 0 # Id: 3603610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O - log_k 2.947 - delta_h 6.36 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O + log_k 2.947 + delta_h 6.36 kJ + -gamma 0 0 # Id: 2102110 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O - log_k 67.376 - delta_h -103 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O + log_k 67.376 + delta_h -103 kJ + -gamma 0 0 # Id: 2112120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: -2H2O = O2 + 4H+ + 4e- +2 H2O = O2 + 4 H+ + 4 e- # Adjusted for equation to aqueous species - log_k -85.9951 - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + log_k -85.9951 + -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 2 H+ + 2 e- = H2 - log_k -3.15 + log_k -3.15 delta_h -1.759 kcal NO3- + 2 H+ + 2 e- = NO2- + H2O - log_k 28.570 - delta_h -43.760 kcal - -gamma 3.0000 0.0000 + log_k 28.57 + delta_h -43.76 kcal + -gamma 3 0 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - log_k 119.077 - delta_h -187.055 kcal - -gamma 2.5000 0.0000 + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5 0 -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 +Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S-2 + H+ - log_k -17.3 - delta_h 49.4 kJ - -gamma 5 0 + log_k -17.3 + delta_h 49.4 kJ + -gamma 5 0 # Id: 3307301 - # log K source: LMa1987 - # Delta H source: NIST2.1.1 + # log K source: LMa1987 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 HSe- = Se-2 + H+ - log_k -15 - delta_h 48.116 kJ - -gamma 0 0 + log_k -15 + delta_h 48.116 kJ + -gamma 0 0 # Id: 3307601 - # log K source: SCD3.02 (1968 DKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1968 DKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ = Tl+3 + 3H2O - log_k 3.291 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O + log_k 3.291 + delta_h 0 kJ + -gamma 0 0 # Id: 8713300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -0.5Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 +0.5 Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + 2H+ = Hg+2 + 2H2O - log_k 6.194 - delta_h -39.72 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O + log_k 6.194 + delta_h -39.72 kJ + -gamma 0 0 # Id: 3613300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ = Cr+3 + 2H2O - log_k 9.5688 - delta_h -129.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O + log_k 9.5688 + delta_h -129.62 kJ + -gamma 0 0 # Id: 2113300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.10 20.0 H2O = OH- + H+ - log_k -13.997 - delta_h 55.81 kJ - -gamma 3.5 0 + log_k -13.997 + delta_h 55.81 kJ + -gamma 3.5 0 # Id: 3300020 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ = Sn+2 + 2H2O - log_k 7.094 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O + log_k 7.094 + delta_h 0 kJ + -gamma 0 0 # Id: 7903301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Sn(OH)2 + H+ = SnOH+ + H2O - log_k 3.697 - delta_h 0 kJ - -gamma 0 0 + log_k 3.697 + delta_h 0 kJ + -gamma 0 0 # Id: 7903302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Sn(OH)2 + H2O = Sn(OH)3- + H+ - log_k -9.497 - delta_h 0 kJ - -gamma 0 0 + log_k -9.497 + delta_h 0 kJ + -gamma 0 0 # Id: 7903303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O - log_k 9.394 - delta_h 0 kJ - -gamma 0 0 +2 Sn(OH)2 + 2 H+ = Sn2(OH)2+2 + 2 H2O + log_k 9.394 + delta_h 0 kJ + -gamma 0 0 # Id: 7903304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O - log_k 14.394 - delta_h 0 kJ - -gamma 0 0 +3 Sn(OH)2 + 2 H+ = Sn3(OH)4+2 + 2 H2O + log_k 14.394 + delta_h 0 kJ + -gamma 0 0 # Id: 7903305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Sn(OH)2 = HSnO2- + H+ - log_k -8.9347 - delta_h 0 kJ - -gamma 0 0 + log_k -8.9347 + delta_h 0 kJ + -gamma 0 0 # Id: 7903306 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O - log_k 21.2194 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 6 H+ = Sn+4 + 6 H2O + log_k 21.2194 + delta_h 0 kJ + -gamma 0 0 # Id: 7913301 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 = SnO3-2 + 3H2O - log_k -2.2099 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 = SnO3-2 + 3 H2O + log_k -2.2099 + delta_h 0 kJ + -gamma 0 0 # Id: 7913302 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + H2O = PbOH+ + H+ - log_k -7.597 - delta_h 0 kJ - -gamma 0 0 + log_k -7.597 + delta_h 0 kJ + -gamma 0 0 # Id: 6003300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.094 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.094 + delta_h 0 kJ + -gamma 0 0 # Id: 6003301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 # Id: 6003302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.397 - delta_h 0 kJ - -gamma 0 0 +2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.397 + delta_h 0 kJ + -gamma 0 0 # Id: 6003303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.888 - delta_h 115.24 kJ - -gamma 0 0 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + log_k -23.888 + delta_h 115.24 kJ + -gamma 0 0 # Id: 6003304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.699 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.699 + delta_h 0 kJ + -gamma 0 0 # Id: 6003305 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+ - log_k -19.988 - delta_h 88.24 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+ + log_k -19.988 + delta_h 88.24 kJ + -gamma 0 0 # Id: 6003306 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H3BO3 + F- = BF(OH)3- - log_k -0.399 - delta_h 7.7404 kJ - -gamma 2.5 0 + log_k -0.399 + delta_h 7.7404 kJ + -gamma 2.5 0 # Id: 902700 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3BO3 + 2F- + H+ = BF2(OH)2- + H2O - log_k 7.63 - delta_h 6.8408 kJ - -gamma 2.5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 6.8408 kJ + -gamma 2.5 0 # Id: 902701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O - log_k 13.22 - delta_h -20.4897 kJ - -gamma 2.5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O + log_k 13.22 + delta_h -20.4897 kJ + -gamma 2.5 0 # Id: 902702 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Al+3 + H2O = AlOH+2 + H+ - log_k -4.997 - delta_h 47.81 kJ - -gamma 5.4 0 + log_k -4.997 + delta_h 47.81 kJ + -gamma 5.4 0 # Id: 303300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.094 - delta_h 0 kJ - -gamma 5.4 0 +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.094 + delta_h 0 kJ + -gamma 5.4 0 # Id: 303301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16.791 - delta_h 0 kJ - -gamma 0 0 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16.791 + delta_h 0 kJ + -gamma 0 0 # Id: 303303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -22.688 - delta_h 173.24 kJ - -gamma 4.5 0 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -22.688 + delta_h 173.24 kJ + -gamma 4.5 0 # Id: 303302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Tl+ + H2O = TlOH + H+ - log_k -13.207 - delta_h 56.81 kJ - -gamma 0 0 + log_k -13.207 + delta_h 56.81 kJ + -gamma 0 0 # Id: 8703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 2H+ = TlOH+2 + 2H2O - log_k 2.694 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O + log_k 2.694 + delta_h 0 kJ + -gamma 0 0 # Id: 8713301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Tl(OH)3 + H+ = Tl(OH)2+ + H2O - log_k 1.897 - delta_h 0 kJ - -gamma 0 0 + log_k 1.897 + delta_h 0 kJ + -gamma 0 0 # Id: 8713302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Tl(OH)3 + H2O = Tl(OH)4- + H+ - log_k -11.697 - delta_h 0 kJ - -gamma 0 0 + log_k -11.697 + delta_h 0 kJ + -gamma 0 0 # Id: 8713303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Zn+2 + H2O = ZnOH+ + H+ - log_k -8.997 - delta_h 55.81 kJ - -gamma 0 0 + log_k -8.997 + delta_h 55.81 kJ + -gamma 0 0 # Id: 9503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -17.794 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -17.794 + delta_h 0 kJ + -gamma 0 0 # Id: 9503301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 # Id: 9503302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -40.488 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -40.488 + delta_h 0 kJ + -gamma 0 0 # Id: 9503303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cd+2 + H2O = CdOH+ + H+ - log_k -10.097 - delta_h 54.81 kJ - -gamma 0 0 + log_k -10.097 + delta_h 54.81 kJ + -gamma 0 0 # Id: 1603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.294 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.294 + delta_h 0 kJ + -gamma 0 0 # Id: 1603301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -32.505 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -32.505 + delta_h 0 kJ + -gamma 0 0 # Id: 1603302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 -Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.288 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.288 + delta_h 0 kJ + -gamma 0 0 # Id: 1603303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.397 - delta_h 45.81 kJ - -gamma 0 0 +2 Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.397 + delta_h 45.81 kJ + -gamma 0 0 # Id: 1603304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Hg(OH)2 + H+ = HgOH+ + H2O - log_k 2.797 - delta_h -18.91 kJ - -gamma 0 0 + log_k 2.797 + delta_h -18.91 kJ + -gamma 0 0 # Id: 3613302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Hg(OH)2 + H2O = Hg(OH)3- + H+ - log_k -14.897 - delta_h 0 kJ - -gamma 0 0 + log_k -14.897 + delta_h 0 kJ + -gamma 0 0 # Id: 3613303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cu+2 + H2O = CuOH+ + H+ - log_k -7.497 - delta_h 35.81 kJ - -gamma 4 0 + log_k -7.497 + delta_h 35.81 kJ + -gamma 4 0 # Id: 2313300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -16.194 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -16.194 + delta_h 0 kJ + -gamma 0 0 # Id: 2313301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.879 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.879 + delta_h 0 kJ + -gamma 0 0 # Id: 2313302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.98 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.98 + delta_h 0 kJ + -gamma 0 0 # Id: 2313303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.594 - delta_h 76.62 kJ - -gamma 0 0 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + log_k -10.594 + delta_h 76.62 kJ + -gamma 0 0 # Id: 2313304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ag+ + H2O = AgOH + H+ - log_k -11.997 - delta_h 0 kJ - -gamma 0 0 + log_k -11.997 + delta_h 0 kJ + -gamma 0 0 # Id: 203300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24.004 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 H2O = Ag(OH)2- + 2 H+ + log_k -24.004 + delta_h 0 kJ + -gamma 0 0 # Id: 203301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ni+2 + H2O = NiOH+ + H+ - log_k -9.897 - delta_h 51.81 kJ - -gamma 0 0 + log_k -9.897 + delta_h 51.81 kJ + -gamma 0 0 # Id: 5403300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -18.994 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ + log_k -18.994 + delta_h 0 kJ + -gamma 0 0 # Id: 5403301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -29.991 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ + log_k -29.991 + delta_h 0 kJ + -gamma 0 0 # Id: 5403302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + H2O = CoOH+ + H+ - log_k -9.697 - delta_h 0 kJ - -gamma 0 0 + log_k -9.697 + delta_h 0 kJ + -gamma 0 0 # Id: 2003300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 2H2O = Co(OH)2 + 2H+ - log_k -18.794 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 H2O = Co(OH)2 + 2 H+ + log_k -18.794 + delta_h 0 kJ + -gamma 0 0 # Id: 2003301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 3H2O = Co(OH)3- + 3H+ - log_k -31.491 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 H2O = Co(OH)3- + 3 H+ + log_k -31.491 + delta_h 0 kJ + -gamma 0 0 # Id: 2003302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 4H2O = Co(OH)4-2 + 4H+ - log_k -46.288 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 4 H2O = Co(OH)4-2 + 4 H+ + log_k -46.288 + delta_h 0 kJ + -gamma 0 0 # Id: 2003303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Co+2 + H2O = Co2OH+3 + H+ - log_k -10.997 - delta_h 0 kJ - -gamma 0 0 +2 Co+2 + H2O = Co2OH+3 + H+ + log_k -10.997 + delta_h 0 kJ + -gamma 0 0 # Id: 2003304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -4Co+2 + 4H2O = Co4(OH)4+4 + 4H+ - log_k -30.488 - delta_h 0 kJ - -gamma 0 0 +4 Co+2 + 4 H2O = Co4(OH)4+4 + 4 H+ + log_k -30.488 + delta_h 0 kJ + -gamma 0 0 # Id: 2003306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 2H2O = CoOOH- + 3H+ - log_k -32.0915 - delta_h 260.454 kJ - -gamma 0 0 +Co+2 + 2 H2O = CoOOH- + 3 H+ + log_k -32.0915 + delta_h 260.454 kJ + -gamma 0 0 # Id: 2003305 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + H2O = CoOH+2 + H+ - log_k -1.291 - delta_h 0 kJ - -gamma 0 0 + log_k -1.291 + delta_h 0 kJ + -gamma 0 0 # Id: 2013300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 Fe+2 + H2O = FeOH+ + H+ - log_k -9.397 - delta_h 55.81 kJ - -gamma 5 0 + log_k -9.397 + delta_h 55.81 kJ + -gamma 5 0 # Id: 2803300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.494 - delta_h 119.62 kJ - -gamma 0 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + log_k -20.494 + delta_h 119.62 kJ + -gamma 0 0 # Id: 2803302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -28.991 - delta_h 126.43 kJ - -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + log_k -28.991 + delta_h 126.43 kJ + -gamma 5 0 # Id: 2803301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Fe+3 + H2O = FeOH+2 + H+ - log_k -2.187 - delta_h 41.81 kJ - -gamma 5 0 + log_k -2.187 + delta_h 41.81 kJ + -gamma 5 0 # Id: 2813300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -4.594 - delta_h 0 kJ - -gamma 5.4 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -4.594 + delta_h 0 kJ + -gamma 5.4 0 # Id: 2813301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -12.56 - delta_h 103.8 kJ - -gamma 0 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -12.56 + delta_h 103.8 kJ + -gamma 0 0 # Id: 2813302 - # log K source: Nord90 - # Delta H source: Nord90 + # log K source: Nord90 + # Delta H source: Nord90 #T and ionic strength: 0.00 25.0 -Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.588 - delta_h 0 kJ - -gamma 5.4 0 +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.588 + delta_h 0 kJ + -gamma 5.4 0 # Id: 2813303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.854 - delta_h 57.62 kJ - -gamma 0 0 +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.854 + delta_h 57.62 kJ + -gamma 0 0 # Id: 2813304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.288 - delta_h 65.24 kJ - -gamma 0 0 +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.288 + delta_h 65.24 kJ + -gamma 0 0 # Id: 2813305 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Mn+2 + H2O = MnOH+ + H+ - log_k -10.597 - delta_h 55.81 kJ - -gamma 5 0 + log_k -10.597 + delta_h 55.81 kJ + -gamma 5 0 # Id: 4703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - delta_h 0 kJ - -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + log_k -34.8 + delta_h 0 kJ + -gamma 5 0 # Id: 4703301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Mn+2 + 4H2O = Mn(OH)4-2 + 4H+ - log_k -48.288 - delta_h 0 kJ - -gamma 5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Mn+2 + 4 H2O = Mn(OH)4-2 + 4 H+ + log_k -48.288 + delta_h 0 kJ + -gamma 5 0 # Id: 4703302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 +Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Cr(OH)2+ + H+ = Cr(OH)+2 + H2O - log_k 5.9118 - delta_h -77.91 kJ - -gamma 0 0 + log_k 5.9118 + delta_h -77.91 kJ + -gamma 0 0 # Id: 2113301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Cr(OH)2+ + H2O = Cr(OH)3 + H+ - log_k -8.4222 - delta_h 0 kJ - -gamma 0 0 + log_k -8.4222 + delta_h 0 kJ + -gamma 0 0 # Id: 2113302 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ - log_k -17.8192 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+ + log_k -17.8192 + delta_h 0 kJ + -gamma 0 0 # Id: 2113303 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ = CrO2- + 2H+ - log_k -17.7456 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ = CrO2- + 2 H+ + log_k -17.7456 + delta_h 0 kJ + -gamma 0 0 # Id: 2113304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: V+2 + H2O = VOH+ + H+ - log_k -6.487 - delta_h 59.81 kJ - -gamma 0 0 + log_k -6.487 + delta_h 59.81 kJ + -gamma 0 0 # Id: 9003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 V+3 + H2O = VOH+2 + H+ - log_k -2.297 - delta_h 43.81 kJ - -gamma 0 0 + log_k -2.297 + delta_h 43.81 kJ + -gamma 0 0 # Id: 9013300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -V+3 + 2H2O = V(OH)2+ + 2H+ - log_k -6.274 - delta_h 0 kJ - -gamma 0 0 +V+3 + 2 H2O = V(OH)2+ + 2 H+ + log_k -6.274 + delta_h 0 kJ + -gamma 0 0 # Id: 9013301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -V+3 + 3H2O = V(OH)3 + 3H+ - log_k -3.0843 - delta_h 0 kJ - -gamma 0 0 +V+3 + 3 H2O = V(OH)3 + 3 H+ + log_k -3.0843 + delta_h 0 kJ + -gamma 0 0 # Id: 9013302 - # log K source: SCD3.02 (1978 TKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1978 TKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -2V+3 + 2H2O = V2(OH)2+4 + 2H+ - log_k -3.794 - delta_h 0 kJ - -gamma 0 0 +2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ + log_k -3.794 + delta_h 0 kJ + -gamma 0 0 # Id: 9013304 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2V+3 + 3H2O = V2(OH)3+3 + 3H+ - log_k -10.1191 - delta_h 0 kJ - -gamma 0 0 +2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+ + log_k -10.1191 + delta_h 0 kJ + -gamma 0 0 # Id: 9013303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 -VO+2 + 2H2O = V(OH)3+ + H+ - log_k -5.697 - delta_h 0 kJ - -gamma 0 0 +VO+2 + 2 H2O = V(OH)3+ + H+ + log_k -5.697 + delta_h 0 kJ + -gamma 0 0 # Id: 9023300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2VO+2 + 2H2O = H2V2O4+2 + 2H+ - log_k -6.694 - delta_h 53.62 kJ - -gamma 0 0 +2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+ + log_k -6.694 + delta_h 53.62 kJ + -gamma 0 0 # Id: 9023301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 U+4 + H2O = UOH+3 + H+ - log_k -0.597 - delta_h 47.81 kJ - -gamma 0 0 + log_k -0.597 + delta_h 47.81 kJ + -gamma 0 0 # Id: 8913300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 - delta_h 74.1823 kJ - -gamma 0 0 +U+4 + 2 H2O = U(OH)2+2 + 2 H+ + log_k -2.27 + delta_h 74.1823 kJ + -gamma 0 0 # Id: 8913301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 - delta_h 94.7467 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3 H2O = U(OH)3+ + 3 H+ + log_k -4.935 + delta_h 94.7467 kJ + -gamma 0 0 # Id: 8913302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 - delta_h 103.596 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.498 + delta_h 103.596 kJ + -gamma 0 0 # Id: 8913303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 5H2O = U(OH)5- + 5H+ - log_k -13.12 - delta_h 115.374 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5 H2O = U(OH)5- + 5 H+ + log_k -13.12 + delta_h 115.374 kJ + -gamma 0 0 # Id: 8913304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.155 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ + log_k -17.155 + delta_h 0 kJ + -gamma 0 0 # Id: 8913305 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 UO2+2 + H2O = UO2OH+ + H+ - log_k -5.897 - delta_h 47.81 kJ - -gamma 0 0 + log_k -5.897 + delta_h 47.81 kJ + -gamma 0 0 # Id: 8933300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.574 - delta_h 41.82 kJ - -gamma 0 0 +2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + log_k -5.574 + delta_h 41.82 kJ + -gamma 0 0 # Id: 8933301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.585 - delta_h 108.05 kJ - -gamma 0 0 +3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ + log_k -15.585 + delta_h 108.05 kJ + -gamma 0 0 # Id: 8933302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Be+2 + H2O = BeOH+ + H+ - log_k -5.397 - delta_h 0 kJ - -gamma 6.5 0 + log_k -5.397 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Be+2 + 2H2O = Be(OH)2 + 2H+ - log_k -13.594 - delta_h 0 kJ - -gamma 6.5 0 +Be+2 + 2 H2O = Be(OH)2 + 2 H+ + log_k -13.594 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Be+2 + 3H2O = Be(OH)3- + 3H+ - log_k -23.191 - delta_h 0 kJ - -gamma 6.5 0 +Be+2 + 3 H2O = Be(OH)3- + 3 H+ + log_k -23.191 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Be+2 + 4H2O = Be(OH)4-2 + 4H+ - log_k -37.388 - delta_h 0 kJ - -gamma 6.5 0 +Be+2 + 4 H2O = Be(OH)4-2 + 4 H+ + log_k -37.388 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Be+2 + H2O = Be2OH+3 + H+ - log_k -3.177 - delta_h 0 kJ - -gamma 6.5 0 +2 Be+2 + H2O = Be2OH+3 + H+ + log_k -3.177 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -3Be+2 + 3H2O = Be3(OH)3+3 + 3H+ - log_k -8.8076 - delta_h 0 kJ - -gamma 6.5 0 +3 Be+2 + 3 H2O = Be3(OH)3+3 + 3 H+ + log_k -8.8076 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 Mg+2 + H2O = MgOH+ + H+ - log_k -11.397 - delta_h 67.81 kJ - -gamma 6.5 0 + log_k -11.397 + delta_h 67.81 kJ + -gamma 6.5 0 # Id: 4603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + H2O = CaOH+ + H+ - log_k -12.697 - delta_h 64.11 kJ - -gamma 6 0 + log_k -12.697 + delta_h 64.11 kJ + -gamma 6 0 # Id: 1503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Sr+2 + H2O = SrOH+ + H+ - log_k -13.177 - delta_h 60.81 kJ - -gamma 5 0 + log_k -13.177 + delta_h 60.81 kJ + -gamma 5 0 # Id: 8003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ba+2 + H2O = BaOH+ + H+ - log_k -13.357 - delta_h 60.81 kJ - -gamma 5 0 + log_k -13.357 + delta_h 60.81 kJ + -gamma 5 0 # Id: 1003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 H+ + F- = HF - log_k 3.17 - delta_h 13.3 kJ - -gamma 0 0 + log_k 3.17 + delta_h 13.3 kJ + -gamma 0 0 # Id: 3302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -H+ + 2F- = HF2- - log_k 3.75 - delta_h 17.4 kJ - -gamma 3.5 0 +H+ + 2 F- = HF2- + log_k 3.75 + delta_h 17.4 kJ + -gamma 3.5 0 # Id: 3302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -2F- + 2H+ = H2F2 - log_k 6.768 - delta_h 0 kJ - -gamma 0 0 +2 F- + 2 H+ = H2F2 + log_k 6.768 + delta_h 0 kJ + -gamma 0 0 # Id: 3302702 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sb(OH)3 + F- + H+ = SbOF + 2H2O - log_k 6.1864 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)3 + F- + H+ = SbOF + 2 H2O + log_k 6.1864 + delta_h 0 kJ + -gamma 0 0 # Id: 7402700 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O - log_k 6.1937 - delta_h 0 kJ - -gamma 0 0 + log_k 6.1937 + delta_h 0 kJ + -gamma 0 0 # Id: 7402702 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O - log_k 30.18 - delta_h -68 kJ - -gamma 5 0 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + log_k 30.18 + delta_h -68 kJ + -gamma 5 0 # Id: 7702700 - # log K source: Nord90 - # Delta H source: Nord90 + # log K source: Nord90 + # Delta H source: Nord90 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O - log_k 11.582 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + F- = SnF+ + 2 H2O + log_k 11.582 + delta_h 0 kJ + -gamma 0 0 # Id: 7902701 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O - log_k 14.386 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 2 F- = SnF2 + 2 H2O + log_k 14.386 + delta_h 0 kJ + -gamma 0 0 # Id: 7902702 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O - log_k 17.206 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 3 F- = SnF3- + 2 H2O + log_k 17.206 + delta_h 0 kJ + -gamma 0 0 # Id: 7902703 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O - log_k 33.5844 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)6-2 + 6 H+ + 6 F- = SnF6-2 + 6 H2O + log_k 33.5844 + delta_h 0 kJ + -gamma 0 0 # Id: 7912701 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + F- = PbF+ - log_k 1.848 - delta_h 0 kJ - -gamma 0 0 + log_k 1.848 + delta_h 0 kJ + -gamma 0 0 # Id: 6002700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Pb+2 + 2F- = PbF2 - log_k 3.142 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 F- = PbF2 + log_k 3.142 + delta_h 0 kJ + -gamma 0 0 # Id: 6002701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Pb+2 + 3F- = PbF3- - log_k 3.42 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 3 F- = PbF3- + log_k 3.42 + delta_h 0 kJ + -gamma 0 0 # Id: 6002702 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 4F- = PbF4-2 - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 4 F- = PbF4-2 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 # Id: 6002703 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -H3BO3 + 3H+ + 4F- = BF4- + 3H2O - log_k 19.912 - delta_h -18.67 kJ - -gamma 2.5 0 +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + log_k 19.912 + delta_h -18.67 kJ + -gamma 2.5 0 # Id: 902703 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 1.00 25.0 Al+3 + F- = AlF+2 - log_k 7 - delta_h 4.6 kJ - -gamma 5.4 0 + log_k 7 + delta_h 4.6 kJ + -gamma 5.4 0 # Id: 302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 2F- = AlF2+ - log_k 12.6 - delta_h 8.3 kJ - -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + log_k 12.6 + delta_h 8.3 kJ + -gamma 5.4 0 # Id: 302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 3F- = AlF3 - log_k 16.7 - delta_h 8.7 kJ - -gamma 0 0 +Al+3 + 3 F- = AlF3 + log_k 16.7 + delta_h 8.7 kJ + -gamma 0 0 # Id: 302702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 4F- = AlF4- - log_k 19.4 - delta_h 8.7 kJ - -gamma 4.5 0 +Al+3 + 4 F- = AlF4- + log_k 19.4 + delta_h 8.7 kJ + -gamma 4.5 0 # Id: 302703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Tl+ + F- = TlF - log_k 0.1 - delta_h 0 kJ - -gamma 0 0 + log_k 0.1 + delta_h 0 kJ + -gamma 0 0 # Id: 8702700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Zn+2 + F- = ZnF+ - log_k 1.3 - delta_h 11 kJ - -gamma 0 0 + log_k 1.3 + delta_h 11 kJ + -gamma 0 0 # Id: 9502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Cd+2 + F- = CdF+ - log_k 1.2 - delta_h 5 kJ - -gamma 0 0 + log_k 1.2 + delta_h 5 kJ + -gamma 0 0 # Id: 1602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2F- = CdF2 - log_k 1.5 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 F- = CdF2 + log_k 1.5 + delta_h 0 kJ + -gamma 0 0 # Id: 1602701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O - log_k 7.763 - delta_h -35.72 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2 H+ + F- = HgF+ + 2 H2O + log_k 7.763 + delta_h -35.72 kJ + -gamma 0 0 # Id: 3612701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 Cu+2 + F- = CuF+ - log_k 1.8 - delta_h 13 kJ - -gamma 0 0 + log_k 1.8 + delta_h 13 kJ + -gamma 0 0 # Id: 2312700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ag+ + F- = AgF - log_k 0.4 - delta_h 12 kJ - -gamma 0 0 + log_k 0.4 + delta_h 12 kJ + -gamma 0 0 # Id: 202700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ni+2 + F- = NiF+ - log_k 1.4 - delta_h 7.1 kJ - -gamma 0 0 + log_k 1.4 + delta_h 7.1 kJ + -gamma 0 0 # Id: 5402700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Co+2 + F- = CoF+ - log_k 1.5 - delta_h 9.2 kJ - -gamma 0 0 + log_k 1.5 + delta_h 9.2 kJ + -gamma 0 0 # Id: 2002700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Fe+3 + F- = FeF+2 - log_k 6.04 - delta_h 10 kJ - -gamma 5 0 + log_k 6.04 + delta_h 10 kJ + -gamma 5 0 # Id: 2812700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+3 + 2F- = FeF2+ - log_k 10.4675 - delta_h 17 kJ - -gamma 5 0 +Fe+3 + 2 F- = FeF2+ + log_k 10.4675 + delta_h 17 kJ + -gamma 5 0 # Id: 2812701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Fe+3 + 3F- = FeF3 - log_k 13.617 - delta_h 29 kJ - -gamma 0 0 +Fe+3 + 3 F- = FeF3 + log_k 13.617 + delta_h 29 kJ + -gamma 0 0 # Id: 2812702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 Mn+2 + F- = MnF+ - log_k 1.6 - delta_h 11 kJ - -gamma 5 0 + log_k 1.6 + delta_h 11 kJ + -gamma 5 0 # Id: 4702700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O - log_k 14.7688 - delta_h -70.2452 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + F- = CrF+2 + 2 H2O + log_k 14.7688 + delta_h -70.2452 kJ + -gamma 0 0 # Id: 2112700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 VO+2 + F- = VOF+ - log_k 3.778 - delta_h 7.9 kJ - -gamma 0 0 + log_k 3.778 + delta_h 7.9 kJ + -gamma 0 0 # Id: 9022700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -VO+2 + 2F- = VOF2 - log_k 6.352 - delta_h 14 kJ - -gamma 0 0 +VO+2 + 2 F- = VOF2 + log_k 6.352 + delta_h 14 kJ + -gamma 0 0 # Id: 9022701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -VO+2 + 3F- = VOF3- - log_k 7.902 - delta_h 20 kJ - -gamma 0 0 +VO+2 + 3 F- = VOF3- + log_k 7.902 + delta_h 20 kJ + -gamma 0 0 # Id: 9022702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -VO+2 + 4F- = VOF4-2 - log_k 8.508 - delta_h 26 kJ - -gamma 0 0 +VO+2 + 4 F- = VOF4-2 + log_k 8.508 + delta_h 26 kJ + -gamma 0 0 # Id: 9022703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 VO2+ + F- = VO2F - log_k 3.244 - delta_h 0 kJ - -gamma 0 0 + log_k 3.244 + delta_h 0 kJ + -gamma 0 0 # Id: 9032700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -VO2+ + 2F- = VO2F2- - log_k 5.804 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 2 F- = VO2F2- + log_k 5.804 + delta_h 0 kJ + -gamma 0 0 # Id: 9032701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -VO2+ + 3F- = VO2F3-2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 3 F- = VO2F3-2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 # Id: 9032702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -VO2+ + 4F- = VO2F4-3 - log_k 6.592 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 4 F- = VO2F4-3 + log_k 6.592 + delta_h 0 kJ + -gamma 0 0 # Id: 9032703 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 U+4 + F- = UF+3 - log_k 9.3 - delta_h 21.1292 kJ - -gamma 0 0 + log_k 9.3 + delta_h 21.1292 kJ + -gamma 0 0 # Id: 8912700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -U+4 + 2F- = UF2+2 - log_k 16.4 - delta_h 30.1248 kJ - -gamma 0 0 +U+4 + 2 F- = UF2+2 + log_k 16.4 + delta_h 30.1248 kJ + -gamma 0 0 # Id: 8912701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -U+4 + 3F- = UF3+ - log_k 21.6 - delta_h 29.9156 kJ - -gamma 0 0 +U+4 + 3 F- = UF3+ + log_k 21.6 + delta_h 29.9156 kJ + -gamma 0 0 # Id: 8912702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -U+4 + 4F- = UF4 - log_k 23.64 - delta_h 19.2464 kJ - -gamma 0 0 +U+4 + 4 F- = UF4 + log_k 23.64 + delta_h 19.2464 kJ + -gamma 0 0 # Id: 8912703 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 5F- = UF5- - log_k 25.238 - delta_h 20.2924 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5 F- = UF5- + log_k 25.238 + delta_h 20.2924 kJ + -gamma 0 0 # Id: 8912704 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 6F- = UF6-2 - log_k 27.718 - delta_h 13.8072 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 6 F- = UF6-2 + log_k 27.718 + delta_h 13.8072 kJ + -gamma 0 0 # Id: 8912705 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + F- = UO2F+ - log_k 5.14 - delta_h 1 kJ - -gamma 0 0 + log_k 5.14 + delta_h 1 kJ + -gamma 0 0 # Id: 8932700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 2F- = UO2F2 - log_k 8.6 - delta_h 2 kJ - -gamma 0 0 +UO2+2 + 2 F- = UO2F2 + log_k 8.6 + delta_h 2 kJ + -gamma 0 0 # Id: 8932701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 3F- = UO2F3- - log_k 11 - delta_h 2 kJ - -gamma 0 0 +UO2+2 + 3 F- = UO2F3- + log_k 11 + delta_h 2 kJ + -gamma 0 0 # Id: 8932702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 4F- = UO2F4-2 - log_k 11.9 - delta_h 0.4 kJ - -gamma 0 0 +UO2+2 + 4 F- = UO2F4-2 + log_k 11.9 + delta_h 0.4 kJ + -gamma 0 0 # Id: 8932703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Be+2 + F- = BeF+ - log_k 5.249 - delta_h 0 kJ - -gamma 0 0 + log_k 5.249 + delta_h 0 kJ + -gamma 0 0 # Id: 1102701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Be+2 + 2F- = BeF2 - log_k 9.1285 - delta_h -4 kJ - -gamma 0 0 +Be+2 + 2 F- = BeF2 + log_k 9.1285 + delta_h -4 kJ + -gamma 0 0 # Id: 1102702 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Be+2 + 3F- = BeF3- - log_k 11.9085 - delta_h -8 kJ - -gamma 0 0 +Be+2 + 3 F- = BeF3- + log_k 11.9085 + delta_h -8 kJ + -gamma 0 0 # Id: 1102703 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Mg+2 + F- = MgF+ - log_k 2.05 - delta_h 13 kJ - -gamma 4.5 0 + log_k 2.05 + delta_h 13 kJ + -gamma 4.5 0 # Id: 4602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + F- = CaF+ - log_k 1.038 - delta_h 14 kJ - -gamma 5 0 + log_k 1.038 + delta_h 14 kJ + -gamma 5 0 # Id: 1502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 Sr+2 + F- = SrF+ - log_k 0.548 - delta_h 16 kJ - -gamma 0 0 + log_k 0.548 + delta_h 16 kJ + -gamma 0 0 # Id: 8002701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 Na+ + F- = NaF - log_k -0.2 - delta_h 12 kJ - -gamma 0 0 + log_k -0.2 + delta_h 12 kJ + -gamma 0 0 # Id: 5002700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O - log_k 8.734 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + Cl- = SnCl+ + 2 H2O + log_k 8.734 + delta_h 0 kJ + -gamma 0 0 # Id: 7901801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O - log_k 9.524 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 2 Cl- = SnCl2 + 2 H2O + log_k 9.524 + delta_h 0 kJ + -gamma 0 0 # Id: 7901802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O - log_k 8.3505 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 3 Cl- = SnCl3- + 2 H2O + log_k 8.3505 + delta_h 0 kJ + -gamma 0 0 # Id: 7901803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 2.00 25.0 Pb+2 + Cl- = PbCl+ - log_k 1.55 - delta_h 8.7 kJ - -gamma 0 0 + log_k 1.55 + delta_h 8.7 kJ + -gamma 0 0 # Id: 6001800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 2Cl- = PbCl2 - log_k 2.2 - delta_h 12 kJ - -gamma 0 0 +Pb+2 + 2 Cl- = PbCl2 + log_k 2.2 + delta_h 12 kJ + -gamma 0 0 # Id: 6001801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 3Cl- = PbCl3- - log_k 1.8 - delta_h 4 kJ - -gamma 0 0 +Pb+2 + 3 Cl- = PbCl3- + log_k 1.8 + delta_h 4 kJ + -gamma 0 0 # Id: 6001802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 4Cl- = PbCl4-2 - log_k 1.46 - delta_h 14.7695 kJ - -gamma 0 0 +Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.46 + delta_h 14.7695 kJ + -gamma 0 0 # Id: 6001803 - # log K source: SCD3.02 (1984 SEa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1984 SEa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Tl+ + Cl- = TlCl - log_k 0.51 - delta_h -6.2 kJ - -gamma 0 0 + log_k 0.51 + delta_h -6.2 kJ + -gamma 0 0 # Id: 8701800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl+ + 2Cl- = TlCl2- - log_k 0.28 - delta_h 0 kJ - -gamma 0 0 +Tl+ + 2 Cl- = TlCl2- + log_k 0.28 + delta_h 0 kJ + -gamma 0 0 # Id: 8701801 - # log K source: SCD3.02 (1992 RAb) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1992 RAb) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O - log_k 11.011 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + Cl- = TlCl+2 + 3 H2O + log_k 11.011 + delta_h 0 kJ + -gamma 0 0 # Id: 8711800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O - log_k 16.771 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + 2 Cl- = TlCl2+ + 3 H2O + log_k 16.771 + delta_h 0 kJ + -gamma 0 0 # Id: 8711801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O - log_k 19.791 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + 3 Cl- = TlCl3 + 3 H2O + log_k 19.791 + delta_h 0 kJ + -gamma 0 0 # Id: 8711802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O - log_k 21.591 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + 4 Cl- = TlCl4- + 3 H2O + log_k 21.591 + delta_h 0 kJ + -gamma 0 0 # Id: 8711803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O - log_k 10.629 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O + log_k 10.629 + delta_h 0 kJ + -gamma 0 0 # Id: 8711804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + Cl- = ZnCl+ - log_k 0.4 - delta_h 5.4 kJ - -gamma 4 0 + log_k 0.4 + delta_h 5.4 kJ + -gamma 4 0 # Id: 9501800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 2Cl- = ZnCl2 - log_k 0.6 - delta_h 37 kJ - -gamma 0 0 +Zn+2 + 2 Cl- = ZnCl2 + log_k 0.6 + delta_h 37 kJ + -gamma 0 0 # Id: 9501801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 - delta_h 39.999 kJ - -gamma 4 0 +Zn+2 + 3 Cl- = ZnCl3- + log_k 0.5 + delta_h 39.999 kJ + -gamma 4 0 # Id: 9501802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.199 - delta_h 45.8566 kJ - -gamma 5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 4 Cl- = ZnCl4-2 + log_k 0.199 + delta_h 45.8566 kJ + -gamma 5 0 # Id: 9501803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 - delta_h 0 kJ - -gamma 0 0 + log_k -7.48 + delta_h 0 kJ + -gamma 0 0 # Id: 9501804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + Cl- = CdCl+ - log_k 1.98 - delta_h 1 kJ - -gamma 0 0 + log_k 1.98 + delta_h 1 kJ + -gamma 0 0 # Id: 1601800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2Cl- = CdCl2 - log_k 2.6 - delta_h 3 kJ - -gamma 0 0 +Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 + delta_h 3 kJ + -gamma 0 0 # Id: 1601801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 3Cl- = CdCl3- - log_k 2.4 - delta_h 10 kJ - -gamma 0 0 +Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 + delta_h 10 kJ + -gamma 0 0 # Id: 1601802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 - delta_h 18.2213 kJ - -gamma 0 0 + log_k -7.404 + delta_h 18.2213 kJ + -gamma 0 0 # Id: 1601803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O - log_k 13.494 - delta_h -62.72 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2 H+ + Cl- = HgCl+ + 2 H2O + log_k 13.494 + delta_h -62.72 kJ + -gamma 0 0 # Id: 3611800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O - log_k 20.194 - delta_h -92.42 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 Cl- = HgCl2 + 2 H2O + log_k 20.194 + delta_h -92.42 kJ + -gamma 0 0 # Id: 3611801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O - log_k 21.194 - delta_h -94.02 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 3 Cl- = HgCl3- + 2 H2O + log_k 21.194 + delta_h -94.02 kJ + -gamma 0 0 # Id: 3611802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O - log_k 21.794 - delta_h -100.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 4 Cl- = HgCl4-2 + 2 H2O + log_k 21.794 + delta_h -100.72 kJ + -gamma 0 0 # Id: 3611803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O - log_k 25.532 - delta_h -135.3 kJ - -gamma 0 0 +Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O + log_k 25.532 + delta_h -135.3 kJ + -gamma 0 0 # Id: 3611804 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + H+ + Cl- = HgClOH + H2O - log_k 10.444 - delta_h -42.72 kJ - -gamma 0 0 + log_k 10.444 + delta_h -42.72 kJ + -gamma 0 0 # Id: 3611805 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 Cu+2 + Cl- = CuCl+ - log_k 0.2 - delta_h 8.3 kJ - -gamma 4 0 + log_k 0.2 + delta_h 8.3 kJ + -gamma 4 0 # Id: 2311800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cu+2 + 2Cl- = CuCl2 - log_k -0.26 - delta_h 44.183 kJ - -gamma 0 0 +Cu+2 + 2 Cl- = CuCl2 + log_k -0.26 + delta_h 44.183 kJ + -gamma 0 0 # Id: 2311801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+2 + 3Cl- = CuCl3- - log_k -2.29 - delta_h 57.279 kJ - -gamma 4 0 +Cu+2 + 3 Cl- = CuCl3- + log_k -2.29 + delta_h 57.279 kJ + -gamma 4 0 # Id: 2311802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 - delta_h 32.5515 kJ - -gamma 5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + 4 Cl- = CuCl4-2 + log_k -4.59 + delta_h 32.5515 kJ + -gamma 5 0 # Id: 2311803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+ + 2Cl- = CuCl2- - log_k 5.42 - delta_h -1.7573 kJ - -gamma 4 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2 Cl- = CuCl2- + log_k 5.42 + delta_h -1.7573 kJ + -gamma 4 0 # Id: 2301800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+ + 3Cl- = CuCl3-2 - log_k 4.75 - delta_h 1.0878 kJ - -gamma 5 0 +Cu+ + 3 Cl- = CuCl3-2 + log_k 4.75 + delta_h 1.0878 kJ + -gamma 5 0 # Id: 2301801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cu+ + Cl- = CuCl - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2301802 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ag+ + Cl- = AgCl - log_k 3.31 - delta_h -12 kJ - -gamma 0 0 + log_k 3.31 + delta_h -12 kJ + -gamma 0 0 # Id: 201800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ag+ + 2Cl- = AgCl2- - log_k 5.25 - delta_h -16 kJ - -gamma 0 0 +Ag+ + 2 Cl- = AgCl2- + log_k 5.25 + delta_h -16 kJ + -gamma 0 0 # Id: 201801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ag+ + 3Cl- = AgCl3-2 - log_k 5.2 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 3 Cl- = AgCl3-2 + log_k 5.2 + delta_h 0 kJ + -gamma 0 0 # Id: 201802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 + delta_h 0 kJ + -gamma 0 0 # Id: 201803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ni+2 + Cl- = NiCl+ - log_k 0.408 - delta_h 2 kJ - -gamma 0 0 + log_k 0.408 + delta_h 2 kJ + -gamma 0 0 # Id: 5401800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -Ni+2 + 2Cl- = NiCl2 - log_k -1.89 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 2 Cl- = NiCl2 + log_k -1.89 + delta_h 0 kJ + -gamma 0 0 # Id: 5401801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + Cl- = CoCl+ - log_k 0.539 - delta_h 2 kJ - -gamma 0 0 + log_k 0.539 + delta_h 2 kJ + -gamma 0 0 # Id: 2001800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Co+3 + Cl- = CoCl+2 - log_k 2.3085 - delta_h 16 kJ - -gamma 0 0 + log_k 2.3085 + delta_h 16 kJ + -gamma 0 0 # Id: 2011800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 23 kJ - -gamma 5 0 + log_k 1.48 + delta_h 23 kJ + -gamma 5 0 # Id: 2811800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 - delta_h 0 kJ - -gamma 5 0 +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 + delta_h 0 kJ + -gamma 5 0 # Id: 2811801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Fe+3 + 3Cl- = FeCl3 - log_k 1.13 - delta_h 0 kJ - -gamma 0 0 +Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 + delta_h 0 kJ + -gamma 0 0 # Id: 2811802 - # log K source: Nord90 - # Delta H source: MTQ3.11 + # log K source: Nord90 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Mn+2 + Cl- = MnCl+ - log_k 0.1 - delta_h 0 kJ - -gamma 5 0 + log_k 0.1 + delta_h 0 kJ + -gamma 5 0 # Id: 4701800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 20.0 -Mn+2 + 2Cl- = MnCl2 - log_k 0.25 - delta_h 0 kJ - -gamma 0 0 +Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 + delta_h 0 kJ + -gamma 0 0 # Id: 4701801 - # log K source: Nord90 - # Delta H source: MTQ3.11 + # log K source: Nord90 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Mn+2 + 3Cl- = MnCl3- - log_k -0.31 - delta_h 0 kJ - -gamma 5 0 +Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 + delta_h 0 kJ + -gamma 5 0 # Id: 4701802 - # log K source: Nord90 - # Delta H source: MTQ3.11 + # log K source: Nord90 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O - log_k 9.6808 - delta_h -103.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + Cl- = CrCl+2 + 2 H2O + log_k 9.6808 + delta_h -103.62 kJ + -gamma 0 0 # Id: 2111800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O - log_k 8.658 - delta_h -39.2208 kJ - -gamma 0 0 +Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O + log_k 8.658 + delta_h -39.2208 kJ + -gamma 0 0 # Id: 2111801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O - log_k 2.9627 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O + log_k 2.9627 + delta_h 0 kJ + -gamma 0 0 # Id: 2111802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: VO+2 + Cl- = VOCl+ - log_k 0.448 - delta_h 0 kJ - -gamma 0 0 + log_k 0.448 + delta_h 0 kJ + -gamma 0 0 # Id: 9021800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 U+4 + Cl- = UCl+3 - log_k 1.7 - delta_h -20 kJ - -gamma 0 0 + log_k 1.7 + delta_h -20 kJ + -gamma 0 0 # Id: 8911800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 UO2+2 + Cl- = UO2Cl+ - log_k 0.21 - delta_h 16 kJ - -gamma 0 0 + log_k 0.21 + delta_h 16 kJ + -gamma 0 0 # Id: 8931800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Be+2 + Cl- = BeCl+ - log_k 0.2009 - delta_h 0 kJ - -gamma 5 0 + log_k 0.2009 + delta_h 0 kJ + -gamma 5 0 # Id: 1101801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 20.0 -Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O - log_k 8.254 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + Br- = SnBr+ + 2 H2O + log_k 8.254 + delta_h 0 kJ + -gamma 0 0 # Id: 7901301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O - log_k 8.794 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 2 Br- = SnBr2 + 2 H2O + log_k 8.794 + delta_h 0 kJ + -gamma 0 0 # Id: 7901302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O - log_k 7.48 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 3 Br- = SnBr3- + 2 H2O + log_k 7.48 + delta_h 0 kJ + -gamma 0 0 # Id: 7901303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 3.00 25.0 Pb+2 + Br- = PbBr+ - log_k 1.7 - delta_h 8 kJ - -gamma 0 0 + log_k 1.7 + delta_h 8 kJ + -gamma 0 0 # Id: 6001300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 2Br- = PbBr2 - log_k 2.6 - delta_h -4 kJ - -gamma 0 0 +Pb+2 + 2 Br- = PbBr2 + log_k 2.6 + delta_h -4 kJ + -gamma 0 0 # Id: 6001301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Tl+ + Br- = TlBr - log_k 0.91 - delta_h -12 kJ - -gamma 0 0 + log_k 0.91 + delta_h -12 kJ + -gamma 0 0 # Id: 8701300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl+ + 2Br- = TlBr2- - log_k -0.384 - delta_h 12.36 kJ - -gamma 0 0 +Tl+ + 2 Br- = TlBr2- + log_k -0.384 + delta_h 12.36 kJ + -gamma 0 0 # Id: 8701301 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 4.00 25.0 Tl+ + Br- + Cl- = TlBrCl- - log_k 0.8165 - delta_h 0 kJ - -gamma 0 0 + log_k 0.8165 + delta_h 0 kJ + -gamma 0 0 # Id: 8701302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + I- + Br- = TlIBr- - log_k 2.185 - delta_h 0 kJ - -gamma 0 0 + log_k 2.185 + delta_h 0 kJ + -gamma 0 0 # Id: 8703802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O - log_k 12.803 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 3 H+ + Br- = TlBr+2 + 3 H2O + log_k 12.803 + delta_h 0 kJ + -gamma 0 0 # Id: 8711300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O - log_k 20.711 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + 2 Br- = TlBr2+ + 3 H2O + log_k 20.711 + delta_h 0 kJ + -gamma 0 0 # Id: 8711301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O - log_k 27.0244 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O + log_k 27.0244 + delta_h 0 kJ + -gamma 0 0 # Id: 8711302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O - log_k 31.1533 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O + log_k 31.1533 + delta_h 0 kJ + -gamma 0 0 # Id: 8711303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + Br- = ZnBr+ - log_k -0.07 - delta_h 1 kJ - -gamma 0 0 + log_k -0.07 + delta_h 1 kJ + -gamma 0 0 # Id: 9501300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 2Br- = ZnBr2 - log_k -0.98 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 Br- = ZnBr2 + log_k -0.98 + delta_h 0 kJ + -gamma 0 0 # Id: 9501301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + Br- = CdBr+ - log_k 2.15 - delta_h -3 kJ - -gamma 0 0 + log_k 2.15 + delta_h -3 kJ + -gamma 0 0 # Id: 1601300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2Br- = CdBr2 - log_k 3 - delta_h -3 kJ - -gamma 0 0 +Cd+2 + 2 Br- = CdBr2 + log_k 3 + delta_h -3 kJ + -gamma 0 0 # Id: 1601301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O - log_k 15.803 - delta_h -81.92 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Br- = HgBr+ + 2 H2O + log_k 15.803 + delta_h -81.92 kJ + -gamma 0 0 # Id: 3611301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O - log_k 24.2725 - delta_h -127.12 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 Br- = HgBr2 + 2 H2O + log_k 24.2725 + delta_h -127.12 kJ + -gamma 0 0 # Id: 3611302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O - log_k 26.7025 - delta_h -138.82 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O + log_k 26.7025 + delta_h -138.82 kJ + -gamma 0 0 # Id: 3611303 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O - log_k 27.933 - delta_h -153.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O + log_k 27.933 + delta_h -153.72 kJ + -gamma 0 0 # Id: 3611304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O - log_k 22.1811 - delta_h -113.77 kJ - -gamma 0 0 +Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O + log_k 22.1811 + delta_h -113.77 kJ + -gamma 0 0 # Id: 3611305 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O - log_k 27.3133 - delta_h -151.27 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O + log_k 27.3133 + delta_h -151.27 kJ + -gamma 0 0 # Id: 3611306 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O - log_k 34.2135 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O + log_k 34.2135 + delta_h 0 kJ + -gamma 0 0 # Id: 3611307 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O - log_k 32.3994 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O + log_k 32.3994 + delta_h 0 kJ + -gamma 0 0 # Id: 3611308 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O - log_k 30.1528 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O + log_k 30.1528 + delta_h 0 kJ + -gamma 0 0 # Id: 3611309 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + H+ + Br- = HgBrOH + H2O - log_k 12.433 - delta_h 0 kJ - -gamma 0 0 + log_k 12.433 + delta_h 0 kJ + -gamma 0 0 # Id: 3613301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Ag+ + Br- = AgBr - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 # Id: 201300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ag+ + 2Br- = AgBr2- - log_k 7.5 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 Br- = AgBr2- + log_k 7.5 + delta_h 0 kJ + -gamma 0 0 # Id: 201301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ag+ + 3Br- = AgBr3-2 - log_k 8.1 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 3 Br- = AgBr3-2 + log_k 8.1 + delta_h 0 kJ + -gamma 0 0 # Id: 201302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ni+2 + Br- = NiBr+ - log_k 0.5 - delta_h 0 kJ - -gamma 0 0 + log_k 0.5 + delta_h 0 kJ + -gamma 0 0 # Id: 5401300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O - log_k 7.5519 - delta_h -46.9068 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O + log_k 7.5519 + delta_h -46.9068 kJ + -gamma 0 0 # Id: 2111300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Be+2 + Br- = BeBr+ - log_k 0.1009 - delta_h 0 kJ - -gamma 5 0 + log_k 0.1009 + delta_h 0 kJ + -gamma 5 0 # Id: 1101301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 20.0 Pb+2 + I- = PbI+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 + log_k 2 + delta_h 0 kJ + -gamma 0 0 # Id: 6003800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 2I- = PbI2 - log_k 3.2 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 I- = PbI2 + log_k 3.2 + delta_h 0 kJ + -gamma 0 0 # Id: 6003801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Tl+ + I- = TlI - log_k 1.4279 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4279 + delta_h 0 kJ + -gamma 0 0 # Id: 8703800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl+ + 2I- = TlI2- - log_k 1.8588 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + 2 I- = TlI2- + log_k 1.8588 + delta_h 0 kJ + -gamma 0 0 # Id: 8703801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O - log_k 34.7596 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O + log_k 34.7596 + delta_h 0 kJ + -gamma 0 0 # Id: 8713800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + I- = ZnI+ - log_k -2.0427 - delta_h -4 kJ - -gamma 0 0 + log_k -2.0427 + delta_h -4 kJ + -gamma 0 0 # Id: 9503800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 3.00 25.0 -Zn+2 + 2I- = ZnI2 - log_k -1.69 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 I- = ZnI2 + log_k -1.69 + delta_h 0 kJ + -gamma 0 0 # Id: 9503801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + I- = CdI+ - log_k 2.28 - delta_h -9.6 kJ - -gamma 0 0 + log_k 2.28 + delta_h -9.6 kJ + -gamma 0 0 # Id: 1603800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2I- = CdI2 - log_k 3.92 - delta_h -12 kJ - -gamma 0 0 +Cd+2 + 2 I- = CdI2 + log_k 3.92 + delta_h -12 kJ + -gamma 0 0 # Id: 1603801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O - log_k 19.603 - delta_h -111.22 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + I- = HgI+ + 2 H2O + log_k 19.603 + delta_h -111.22 kJ + -gamma 0 0 # Id: 3613801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O - log_k 30.8225 - delta_h -182.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 I- = HgI2 + 2 H2O + log_k 30.8225 + delta_h -182.72 kJ + -gamma 0 0 # Id: 3613802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O - log_k 34.6025 - delta_h -194.22 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 3 I- = HgI3- + 2 H2O + log_k 34.6025 + delta_h -194.22 kJ + -gamma 0 0 # Id: 3613803 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O - log_k 36.533 - delta_h -220.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 4 I- = HgI4-2 + 2 H2O + log_k 36.533 + delta_h -220.72 kJ + -gamma 0 0 # Id: 3613804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Ag+ + I- = AgI - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 # Id: 203800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 18.0 -Ag+ + 2I- = AgI2- - log_k 11.7 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 I- = AgI2- + log_k 11.7 + delta_h 0 kJ + -gamma 0 0 # Id: 203801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 18.0 -Ag+ + 3I- = AgI3-2 - log_k 12.6 - delta_h -122 kJ - -gamma 0 0 +Ag+ + 3 I- = AgI3-2 + log_k 12.6 + delta_h -122 kJ + -gamma 0 0 # Id: 203802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ag+ + 4I- = AgI4-3 - log_k 14.229 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 4 I- = AgI4-3 + log_k 14.229 + delta_h 0 kJ + -gamma 0 0 # Id: 203803 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 25.0 -Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O - log_k 4.8289 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O + log_k 4.8289 + delta_h 0 kJ + -gamma 0 0 # Id: 2113800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H+ + HS- = H2S - log_k 7.02 - delta_h -22 kJ - -gamma 0 0 + log_k 7.02 + delta_h -22 kJ + -gamma 0 0 # Id: 3307300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.27 + delta_h 0 kJ + -gamma 0 0 # Id: 6007300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.57 + delta_h 0 kJ + -gamma 0 0 # Id: 6007301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + HS- = TlHS - log_k 2.474 - delta_h 0 kJ - -gamma 0 0 + log_k 2.474 + delta_h 0 kJ + -gamma 0 0 # Id: 8707300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -2Tl+ + HS- = Tl2HS+ - log_k 5.974 - delta_h 0 kJ - -gamma 0 0 +2 Tl+ + HS- = Tl2HS+ + log_k 5.974 + delta_h 0 kJ + -gamma 0 0 # Id: 8707301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ - log_k 1.0044 - delta_h 0 kJ - -gamma 0 0 +2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+ + log_k 1.0044 + delta_h 0 kJ + -gamma 0 0 # Id: 8707302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ - log_k -11.0681 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+ + log_k -11.0681 + delta_h 0 kJ + -gamma 0 0 # Id: 8707303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 2HS- = Zn(HS)2 - log_k 12.82 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 2 HS- = Zn(HS)2 + log_k 12.82 + delta_h 0 kJ + -gamma 0 0 # Id: 9507300 - # log K source: DHa1993 - # Delta H source: MTQ3.11 + # log K source: DHa1993 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 3 HS- = Zn(HS)3- + log_k 16.1 + delta_h 0 kJ + -gamma 0 0 # Id: 9507301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 3HS- = ZnS(HS)2-2 + H+ - log_k 6.12 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 3 HS- = ZnS(HS)2-2 + H+ + log_k 6.12 + delta_h 0 kJ + -gamma 0 0 # Id: 9507302 - # log K source: DHa1993 - # Delta H source: MTQ3.11 + # log K source: DHa1993 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 2HS- + 2HS- = Zn(HS)4-2 - log_k 14.64 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 HS- + 2 HS- = Zn(HS)4-2 + log_k 14.64 + delta_h 0 kJ + -gamma 0 0 # Id: 9507303 - # log K source: DHa1993 - # Delta H source: MTQ3.11 + # log K source: DHa1993 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 2HS- = ZnS(HS)- + H+ - log_k 6.81 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 HS- = ZnS(HS)- + H+ + log_k 6.81 + delta_h 0 kJ + -gamma 0 0 # Id: 9507304 - # log K source: DHa1993 - # Delta H source: MTQ3.11 + # log K source: DHa1993 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cd+2 + HS- = CdHS+ - log_k 8.008 - delta_h 0 kJ - -gamma 0 0 + log_k 8.008 + delta_h 0 kJ + -gamma 0 0 # Id: 1607300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Cd+2 + 2HS- = Cd(HS)2 - log_k 15.212 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 HS- = Cd(HS)2 + log_k 15.212 + delta_h 0 kJ + -gamma 0 0 # Id: 1607301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Cd+2 + 3HS- = Cd(HS)3- - log_k 17.112 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 3 HS- = Cd(HS)3- + log_k 17.112 + delta_h 0 kJ + -gamma 0 0 # Id: 1607302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Cd+2 + 4HS- = Cd(HS)4-2 - log_k 19.308 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 4 HS- = Cd(HS)4-2 + log_k 19.308 + delta_h 0 kJ + -gamma 0 0 # Id: 1607303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 2HS- = HgS2-2 + 2H2O - log_k 29.414 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O + log_k 29.414 + delta_h 0 kJ + -gamma 0 0 # Id: 3617300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O - log_k 44.516 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 HS- = Hg(HS)2 + 2 H2O + log_k 44.516 + delta_h 0 kJ + -gamma 0 0 # Id: 3617301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O - log_k 38.122 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + H+ + 2 HS- = HgHS2- + 2 H2O + log_k 38.122 + delta_h 0 kJ + -gamma 0 0 # Id: 3617302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -Cu+2 + 3HS- = Cu(HS)3- - log_k 25.899 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 3 HS- = Cu(HS)3- + log_k 25.899 + delta_h 0 kJ + -gamma 0 0 # Id: 2317300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + HS- = AgHS - log_k 13.8145 - delta_h 0 kJ - -gamma 0 0 + log_k 13.8145 + delta_h 0 kJ + -gamma 0 0 # Id: 207300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -Ag+ + 2HS- = Ag(HS)2- - log_k 17.9145 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 HS- = Ag(HS)2- + log_k 17.9145 + delta_h 0 kJ + -gamma 0 0 # Id: 207301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 - delta_h 0 kJ - -gamma 0 0 +Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 + delta_h 0 kJ + -gamma 0 0 # Id: 2807300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 + delta_h 0 kJ + -gamma 0 0 # Id: 2807301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: HS- = S2-2 + H+ - log_k -11.7828 - delta_h 46.4 kJ - -gamma 0 0 + log_k -11.7828 + delta_h 46.4 kJ + -gamma 0 0 -no_check # Id: 7317300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S3-2 + H+ - log_k -10.7667 - delta_h 42.2 kJ - -gamma 0 0 + log_k -10.7667 + delta_h 42.2 kJ + -gamma 0 0 -no_check # Id: 7317301 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S4-2 + H+ - log_k -9.9608 - delta_h 39.3 kJ - -gamma 0 0 + log_k -9.9608 + delta_h 39.3 kJ + -gamma 0 0 -no_check # Id: 7317302 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S5-2 + H+ - log_k -9.3651 - delta_h 37.6 kJ - -gamma 0 0 + log_k -9.3651 + delta_h 37.6 kJ + -gamma 0 0 -no_check # Id: 7317303 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S6-2 + H+ - log_k -9.881 - delta_h 0 kJ - -gamma 0 0 + log_k -9.881 + delta_h 0 kJ + -gamma 0 0 -no_check # Id: 7317304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O - log_k 49.3886 - delta_h -321.78 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O + log_k 49.3886 + delta_h -321.78 kJ + -gamma 0 0 # Id: 7407300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cu+ + 2HS- = Cu(S4)2-3 + 2H+ - log_k 3.39 - delta_h 0 kJ - -gamma 23 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+ + log_k 3.39 + delta_h 0 kJ + -gamma 23 0 -no_check # Id: 2307300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+ + 2HS- = CuS4S5-3 + 2H+ - log_k 2.66 - delta_h 0 kJ - -gamma 25 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2 HS- = CuS4S5-3 + 2 H+ + log_k 2.66 + delta_h 0 kJ + -gamma 25 0 -no_check # Id: 2307301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = Ag(S4)2-3 + 2H+ - log_k 0.991 - delta_h 0 kJ - -gamma 22 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ + log_k 0.991 + delta_h 0 kJ + -gamma 22 0 -no_check # Id: 207302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = AgS4S5-3 + 2H+ - log_k 0.68 - delta_h 0 kJ - -gamma 24 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2 HS- = AgS4S5-3 + 2 H+ + log_k 0.68 + delta_h 0 kJ + -gamma 24 0 -no_check # Id: 207303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = Ag(HS)S4-2 + H+ - log_k 10.431 - delta_h 0 kJ - -gamma 15 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2 HS- = Ag(HS)S4-2 + H+ + log_k 10.431 + delta_h 0 kJ + -gamma 15 0 -no_check # Id: 207304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H+ + SO4-2 = HSO4- - log_k 1.99 - delta_h 22 kJ - -gamma 4.5 0 + log_k 1.99 + delta_h 22 kJ + -gamma 4.5 0 # Id: 3307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 NH4+ + SO4-2 = NH4SO4- - log_k 1.03 - delta_h 0 kJ - -gamma 5 0 + log_k 1.03 + delta_h 0 kJ + -gamma 5 0 # Id: 4907320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Pb+2 + SO4-2 = PbSO4 - log_k 2.69 - delta_h 0 kJ - -gamma 0 0 + log_k 2.69 + delta_h 0 kJ + -gamma 0 0 # Id: 6007320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 + delta_h 0 kJ + -gamma 0 0 # Id: 6007321 - # log K source: SCD3.02 (1960 RKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1960 RKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Al+3 + SO4-2 = AlSO4+ - log_k 3.89 - delta_h 28 kJ - -gamma 4.5 0 + log_k 3.89 + delta_h 28 kJ + -gamma 4.5 0 # Id: 307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 2SO4-2 = Al(SO4)2- - log_k 4.92 - delta_h 11.9 kJ - -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 4.92 + delta_h 11.9 kJ + -gamma 4.5 0 # Id: 307321 - # log K source: Nord90 - # Delta H source: Nord90 + # log K source: Nord90 + # Delta H source: Nord90 #T and ionic strength: 0.00 25.0 Tl+ + SO4-2 = TlSO4- - log_k 1.37 - delta_h -0.8 kJ - -gamma 0 0 + log_k 1.37 + delta_h -0.8 kJ + -gamma 0 0 # Id: 8707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Zn+2 + SO4-2 = ZnSO4 - log_k 2.34 - delta_h 6.2 kJ - -gamma 0 0 + log_k 2.34 + delta_h 6.2 kJ + -gamma 0 0 # Id: 9507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + log_k 3.28 + delta_h 0 kJ + -gamma 0 0 # Id: 9507321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + SO4-2 = CdSO4 - log_k 2.37 - delta_h 8.7 kJ - -gamma 0 0 + log_k 2.37 + delta_h 8.7 kJ + -gamma 0 0 # Id: 1607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 # Id: 1607321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O - log_k 8.612 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2 H+ + SO4-2 = HgSO4 + 2 H2O + log_k 8.612 + delta_h 0 kJ + -gamma 0 0 # Id: 3617320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Cu+2 + SO4-2 = CuSO4 - log_k 2.36 - delta_h 8.7 kJ - -gamma 0 0 + log_k 2.36 + delta_h 8.7 kJ + -gamma 0 0 # Id: 2317320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ag+ + SO4-2 = AgSO4- - log_k 1.3 - delta_h 6.2 kJ - -gamma 0 0 + log_k 1.3 + delta_h 6.2 kJ + -gamma 0 0 # Id: 207320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ni+2 + SO4-2 = NiSO4 - log_k 2.3 - delta_h 5.8 kJ - -gamma 0 0 + log_k 2.3 + delta_h 5.8 kJ + -gamma 0 0 # Id: 5407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 0.82 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 0.82 + delta_h 0 kJ + -gamma 0 0 # Id: 5407321 - # log K source: SCD3.02 (1978 BLa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1978 BLa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + SO4-2 = CoSO4 - log_k 2.3 - delta_h 6.2 kJ - -gamma 0 0 + log_k 2.3 + delta_h 6.2 kJ + -gamma 0 0 # Id: 2007320 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Fe+2 + SO4-2 = FeSO4 - log_k 2.39 - delta_h 8 kJ - -gamma 0 0 + log_k 2.39 + delta_h 8 kJ + -gamma 0 0 # Id: 2807320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Fe+3 + SO4-2 = FeSO4+ - log_k 4.05 - delta_h 25 kJ - -gamma 5 0 + log_k 4.05 + delta_h 25 kJ + -gamma 5 0 # Id: 2817320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.38 - delta_h 19.2 kJ - -gamma 0 0 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 19.2 kJ + -gamma 0 0 # Id: 2817321 - # log K source: Nord90 - # Delta H source: Nord90 + # log K source: Nord90 + # Delta H source: Nord90 #T and ionic strength: 0.00 25.0 Mn+2 + SO4-2 = MnSO4 - log_k 2.25 - delta_h 8.7 kJ - -gamma 0 0 + log_k 2.25 + delta_h 8.7 kJ + -gamma 0 0 # Id: 4707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O - log_k 12.9371 - delta_h -98.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + SO4-2 = CrSO4+ + 2 H2O + log_k 12.9371 + delta_h -98.62 kJ + -gamma 0 0 # Id: 2117320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 50.0 Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O - log_k 8.2871 - delta_h 0 kJ - -gamma 0 0 + log_k 8.2871 + delta_h 0 kJ + -gamma 0 0 # Id: 2117321 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O - log_k 16.155 - delta_h 0 kJ - -gamma 0 0 +2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O + log_k 16.155 + delta_h 0 kJ + -gamma 0 0 # Id: 2117323 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O - log_k 17.9288 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O + log_k 17.9288 + delta_h 0 kJ + -gamma 0 0 # Id: 2117324 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + SO4-2 = USO4+2 - log_k 6.6 - delta_h 8 kJ - -gamma 0 0 + log_k 6.6 + delta_h 8 kJ + -gamma 0 0 # Id: 8917320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -U+4 + 2SO4-2 = U(SO4)2 - log_k 10.5 - delta_h 33 kJ - -gamma 0 0 +U+4 + 2 SO4-2 = U(SO4)2 + log_k 10.5 + delta_h 33 kJ + -gamma 0 0 # Id: 8917321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 UO2+2 + SO4-2 = UO2SO4 - log_k 3.18 - delta_h 20 kJ - -gamma 0 0 + log_k 3.18 + delta_h 20 kJ + -gamma 0 0 # Id: 8937320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.3 - delta_h 38 kJ - -gamma 0 0 +UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.3 + delta_h 38 kJ + -gamma 0 0 # Id: 8937321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 V+3 + SO4-2 = VSO4+ - log_k 2.674 - delta_h 0 kJ - -gamma 0 0 + log_k 2.674 + delta_h 0 kJ + -gamma 0 0 # Id: 9017320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 VO+2 + SO4-2 = VOSO4 - log_k 2.44 - delta_h 17 kJ - -gamma 0 0 + log_k 2.44 + delta_h 17 kJ + -gamma 0 0 # Id: 9027320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 VO2+ + SO4-2 = VO2SO4- - log_k 1.378 - delta_h 0 kJ - -gamma 0 0 + log_k 1.378 + delta_h 0 kJ + -gamma 0 0 # Id: 9037320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 Be+2 + SO4-2 = BeSO4 - log_k 2.19 - delta_h 29 kJ - -gamma 0 0 + log_k 2.19 + delta_h 29 kJ + -gamma 0 0 # Id: 1107321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Be+2 + 2SO4-2 = Be(SO4)2-2 - log_k 2.596 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 SO4-2 = Be(SO4)2-2 + log_k 2.596 + delta_h 0 kJ + -gamma 0 0 # Id: 1107322 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Mg+2 + SO4-2 = MgSO4 - log_k 2.26 - delta_h 5.8 kJ - -gamma 0 0 + log_k 2.26 + delta_h 5.8 kJ + -gamma 0 0 # Id: 4607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + SO4-2 = CaSO4 - log_k 2.36 - delta_h 7.1 kJ - -gamma 0 0 + log_k 2.36 + delta_h 7.1 kJ + -gamma 0 0 # Id: 1507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Sr+2 + SO4-2 = SrSO4 - log_k 2.3 - delta_h 8 kJ - -gamma 0 0 + log_k 2.3 + delta_h 8 kJ + -gamma 0 0 # Id: 8007321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Li+ + SO4-2 = LiSO4- - log_k 0.64 - delta_h 0 kJ - -gamma 5 0 + log_k 0.64 + delta_h 0 kJ + -gamma 5 0 # Id: 4407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Na+ + SO4-2 = NaSO4- - log_k 0.73 - delta_h 1 kJ - -gamma 5.4 0 + log_k 0.73 + delta_h 1 kJ + -gamma 5.4 0 # Id: 5007320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 K+ + SO4-2 = KSO4- - log_k 0.85 - delta_h 4.1 kJ - -gamma 5.4 0 + log_k 0.85 + delta_h 4.1 kJ + -gamma 5.4 0 # Id: 4107320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 HSe- + H+ = H2Se - log_k 3.89 - delta_h 3.3 kJ - -gamma 0 0 + log_k 3.89 + delta_h 3.3 kJ + -gamma 0 0 # Id: 3307600 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 -2Ag+ + HSe- = Ag2Se + H+ - log_k 34.911 - delta_h 0 kJ - -gamma 0 0 +2 Ag+ + HSe- = Ag2Se + H+ + log_k 34.911 + delta_h 0 kJ + -gamma 0 0 # Id: 207600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+ - log_k -20.509 - delta_h 0 kJ - -gamma 0 0 +Ag+ + H2O + 2 HSe- = AgOH(Se)2-4 + 3 H+ + log_k -20.509 + delta_h 0 kJ + -gamma 0 0 # Id: 207601 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Mn+2 + HSe- = MnSe + H+ - log_k -5.385 - delta_h 0 kJ - -gamma 0 0 + log_k -5.385 + delta_h 0 kJ + -gamma 0 0 # Id: 4707600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 HSeO3- = SeO3-2 + H+ - log_k -8.4 - delta_h 5.02 kJ - -gamma 0 0 + log_k -8.4 + delta_h 5.02 kJ + -gamma 0 0 # Id: 3307611 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 HSeO3- + H+ = H2SeO3 - log_k 2.63 - delta_h 6.2 kJ - -gamma 0 0 + log_k 2.63 + delta_h 6.2 kJ + -gamma 0 0 # Id: 3307610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+ - log_k -10.884 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 HSeO3- = Cd(SeO3)2-2 + 2 H+ + log_k -10.884 + delta_h 0 kJ + -gamma 0 0 # Id: 1607610 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Ag+ + HSeO3- = AgSeO3- + H+ - log_k -5.592 - delta_h 0 kJ - -gamma 0 0 + log_k -5.592 + delta_h 0 kJ + -gamma 0 0 # Id: 207610 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+ - log_k -13.04 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 HSeO3- = Ag(SeO3)2-3 + 2 H+ + log_k -13.04 + delta_h 0 kJ + -gamma 0 0 # Id: 207611 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Fe+3 + HSeO3- = FeHSeO3+2 - log_k 3.422 - delta_h 25 kJ - -gamma 0 0 + log_k 3.422 + delta_h 25 kJ + -gamma 0 0 # Id: 2817610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 SeO4-2 + H+ = HSeO4- - log_k 1.7 - delta_h 23 kJ - -gamma 0 0 + log_k 1.7 + delta_h 23 kJ + -gamma 0 0 # Id: 3307620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Zn+2 + SeO4-2 = ZnSeO4 - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 # Id: 9507620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 2SeO4-2 = Zn(SeO4)2-2 - log_k 2.196 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 SeO4-2 = Zn(SeO4)2-2 + log_k 2.196 + delta_h 0 kJ + -gamma 0 0 # Id: 9507621 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Cd+2 + SeO4-2 = CdSeO4 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 # Id: 1607620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ni+2 + SeO4-2 = NiSeO4 - log_k 2.67 - delta_h 14 kJ - -gamma 0 0 + log_k 2.67 + delta_h 14 kJ + -gamma 0 0 # Id: 5407620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Co+2 + SeO4-2 = CoSeO4 - log_k 2.7 - delta_h 12 kJ - -gamma 0 0 + log_k 2.7 + delta_h 12 kJ + -gamma 0 0 # Id: 2007621 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Mn+2 + SeO4-2 = MnSeO4 - log_k 2.43 - delta_h 14 kJ - -gamma 0 0 + log_k 2.43 + delta_h 14 kJ + -gamma 0 0 # Id: 4707620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 NH4+ = NH3 + H+ - log_k -9.244 - delta_h 52 kJ - -gamma 0 0 + log_k -9.244 + delta_h 52 kJ + -gamma 0 0 # Id: 3304900 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ag+ + NH4+ = AgNH3+ + H+ - log_k -5.934 - delta_h -72 kJ - -gamma 0 0 + log_k -5.934 + delta_h -72 kJ + -gamma 0 0 # Id: 204901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+ - log_k -11.268 - delta_h -160 kJ - -gamma 0 0 +Ag+ + 2 NH4+ = Ag(NH3)2+ + 2 H+ + log_k -11.268 + delta_h -160 kJ + -gamma 0 0 # Id: 204902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2 H2O + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 # Id: 3614900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 22.0 -Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O - log_k 5.506 - delta_h -246.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O + log_k 5.506 + delta_h -246.72 kJ + -gamma 0 0 # Id: 3614901 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+ - log_k -3.138 - delta_h -312.72 kJ - -gamma 0 0 +Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + 2 H2O + H+ + log_k -3.138 + delta_h -312.72 kJ + -gamma 0 0 # Id: 3614902 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 2.00 25.0 -Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+ - log_k -11.482 - delta_h -379.72 kJ - -gamma 0 0 +Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H2O + 2 H+ + log_k -11.482 + delta_h -379.72 kJ + -gamma 0 0 # Id: 3614903 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.10 25.0 Cu+2 + NH4+ = CuNH3+2 + H+ - log_k -5.234 - delta_h -72 kJ - -gamma 0 0 + log_k -5.234 + delta_h -72 kJ + -gamma 0 0 # Id: 2314901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ni+2 + NH4+ = NiNH3+2 + H+ - log_k -6.514 - delta_h -67 kJ - -gamma 0 0 + log_k -6.514 + delta_h -67 kJ + -gamma 0 0 # Id: 5404901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+ - log_k -13.598 - delta_h -111.6 kJ - -gamma 0 0 +Ni+2 + 2 NH4+ = Ni(NH3)2+2 + 2 H+ + log_k -13.598 + delta_h -111.6 kJ + -gamma 0 0 # Id: 5404902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Co+2 + NH4+ = Co(NH3)+2 + H+ - log_k -7.164 - delta_h -65 kJ - -gamma 0 0 + log_k -7.164 + delta_h -65 kJ + -gamma 0 0 # Id: 2004900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+ - log_k -14.778 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 NH4+ = Co(NH3)2+2 + 2 H+ + log_k -14.778 + delta_h 0 kJ + -gamma 0 0 # Id: 2004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 25.0 -Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+ - log_k -22.922 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 NH4+ = Co(NH3)3+2 + 3 H+ + log_k -22.922 + delta_h 0 kJ + -gamma 0 0 # Id: 2004902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 25.0 -Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+ - log_k -31.446 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 4 NH4+ = Co(NH3)4+2 + 4 H+ + log_k -31.446 + delta_h 0 kJ + -gamma 0 0 # Id: 2004903 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 30.0 -Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+ - log_k -40.47 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 5 NH4+ = Co(NH3)5+2 + 5 H+ + log_k -40.47 + delta_h 0 kJ + -gamma 0 0 # Id: 2004904 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 30.0 -Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+ - log_k -43.7148 - delta_h 0 kJ - -gamma 0 0 +Co+3 + 6 NH4+ + H2O = Co(NH3)6OH+2 + 7 H+ + log_k -43.7148 + delta_h 0 kJ + -gamma 0 0 # Id: 2014901 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: -Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+ - log_k -17.9584 - delta_h 113.38 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + 5 NH4+ + Cl- = Co(NH3)5Cl+2 + 5 H+ + log_k -17.9584 + delta_h 113.38 kJ + -gamma 0 0 # Id: 2014902 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+ - log_k -33.9179 - delta_h 104.34 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6 NH4+ + Cl- = Co(NH3)6Cl+2 + 6 H+ + log_k -33.9179 + delta_h 104.34 kJ + -gamma 0 0 # Id: 2014903 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+ - log_k -33.8884 - delta_h 110.57 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6 NH4+ + Br- = Co(NH3)6Br+2 + 6 H+ + log_k -33.8884 + delta_h 110.57 kJ + -gamma 0 0 # Id: 2014904 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+ - log_k -33.4808 - delta_h 115.44 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6 NH4+ + I- = Co(NH3)6I+2 + 6 H+ + log_k -33.4808 + delta_h 115.44 kJ + -gamma 0 0 # Id: 2014905 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+ - log_k -28.9926 - delta_h 124.5 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6 NH4+ + SO4-2 = Co(NH3)6SO4+ + 6 H+ + log_k -28.9926 + delta_h 124.5 kJ + -gamma 0 0 # Id: 2014906 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+ - log_k -32.8952 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 2 H2O + 4 H+ + log_k -32.8952 + delta_h 0 kJ + -gamma 0 0 # Id: 2114900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 4.50 25.0 -Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O - log_k -30.2759 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O + log_k -30.2759 + delta_h 0 kJ + -gamma 0 0 # Id: 2114901 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ - log_k -31.7932 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+ + log_k -31.7932 + delta_h 0 kJ + -gamma 0 0 # Id: 2114904 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O - log_k -31.887 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O + log_k -31.887 + delta_h 0 kJ + -gamma 0 0 # Id: 2114905 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O - log_k -32.008 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O + log_k -32.008 + delta_h 0 kJ + -gamma 0 0 # Id: 2114906 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: #Cr(OH)2+ + 4NH4+ = cis+ + 4H+ # log_k -29.8574 # delta_h 0 kJ # -gamma 0 0 # # Id: 4902113 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: #Cr(OH)2+ + 4NH4+ = trans+ + 4H+ # log_k -30.5537 # delta_h 0 kJ # -gamma 0 0 # # Id: 4902114 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: Ca+2 + NH4+ = CaNH3+2 + H+ - log_k -9.144 - delta_h 0 kJ - -gamma 0 0 + log_k -9.144 + delta_h 0 kJ + -gamma 0 0 # Id: 1504901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+ - log_k -18.788 - delta_h 0 kJ - -gamma 0 0 +Ca+2 + 2 NH4+ = Ca(NH3)2+2 + 2 H+ + log_k -18.788 + delta_h 0 kJ + -gamma 0 0 # Id: 1504902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Sr+2 + NH4+ = SrNH3+2 + H+ - log_k -9.344 - delta_h 0 kJ - -gamma 0 0 + log_k -9.344 + delta_h 0 kJ + -gamma 0 0 # Id: 8004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Ba+2 + NH4+ = BaNH3+2 + H+ - log_k -9.444 - delta_h 0 kJ - -gamma 0 0 + log_k -9.444 + delta_h 0 kJ + -gamma 0 0 # Id: 1004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Tl+ + NO2- = TlNO2 - log_k 0.83 - delta_h 0 kJ - -gamma 0 0 + log_k 0.83 + delta_h 0 kJ + -gamma 0 0 # Id: 8704910 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ag+ + NO2- = AgNO2 - log_k 2.32 - delta_h -29 kJ - -gamma 0 0 + log_k 2.32 + delta_h -29 kJ + -gamma 0 0 # Id: 204911 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.51 - delta_h -46 kJ - -gamma 0 0 +Ag+ + 2 NO2- = Ag(NO2)2- + log_k 2.51 + delta_h -46 kJ + -gamma 0 0 # Id: 204910 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Cu+2 + NO2- = CuNO2+ - log_k 2.02 - delta_h 0 kJ - -gamma 0 0 + log_k 2.02 + delta_h 0 kJ + -gamma 0 0 # Id: 2314911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+2 + 2NO2- = Cu(NO2)2 - log_k 3.03 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 NO2- = Cu(NO2)2 + log_k 3.03 + delta_h 0 kJ + -gamma 0 0 # Id: 2314912 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + NO2- = CoNO2+ - log_k 0.848 - delta_h 0 kJ - -gamma 0 0 + log_k 0.848 + delta_h 0 kJ + -gamma 0 0 # Id: 2004911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O - log_k 7.942 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + NO3- = SnNO3+ + 2 H2O + log_k 7.942 + delta_h 0 kJ + -gamma 0 0 # Id: 7904921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Pb+2 + NO3- = PbNO3+ - log_k 1.17 - delta_h 2 kJ - -gamma 0 0 + log_k 1.17 + delta_h 2 kJ + -gamma 0 0 # Id: 6004920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 2NO3- = Pb(NO3)2 - log_k 1.4 - delta_h -6.6 kJ - -gamma 0 0 +Pb+2 + 2 NO3- = Pb(NO3)2 + log_k 1.4 + delta_h -6.6 kJ + -gamma 0 0 # Id: 6004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Tl+ + NO3- = TlNO3 - log_k 0.33 - delta_h -2 kJ - -gamma 0 0 + log_k 0.33 + delta_h -2 kJ + -gamma 0 0 # Id: 8704920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O - log_k 7.0073 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O + log_k 7.0073 + delta_h 0 kJ + -gamma 0 0 # Id: 8714920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + NO3- = CdNO3+ - log_k 0.5 - delta_h -21 kJ - -gamma 0 0 + log_k 0.5 + delta_h -21 kJ + -gamma 0 0 # Id: 1604920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2NO3- = Cd(NO3)2 - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 NO3- = Cd(NO3)2 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 1604921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O - log_k 5.7613 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + NO3- = HgNO3+ + 2 H2O + log_k 5.7613 + delta_h 0 kJ + -gamma 0 0 # Id: 3614920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 -Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O - log_k 5.38 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 NO3- = Hg(NO3)2 + 2 H2O + log_k 5.38 + delta_h 0 kJ + -gamma 0 0 # Id: 3614921 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 Cu+2 + NO3- = CuNO3+ - log_k 0.5 - delta_h -4.1 kJ - -gamma 0 0 + log_k 0.5 + delta_h -4.1 kJ + -gamma 0 0 # Id: 2314921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+2 + 2NO3- = Cu(NO3)2 - log_k -0.4 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 NO3- = Cu(NO3)2 + log_k -0.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2314922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Zn+2 + NO3- = ZnNO3+ - log_k 0.4 - delta_h -4.6 kJ - -gamma 0 0 + log_k 0.4 + delta_h -4.6 kJ + -gamma 0 0 # Id: 9504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Zn+2 + 2NO3- = Zn(NO3)2 - log_k -0.3 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 NO3- = Zn(NO3)2 + log_k -0.3 + delta_h 0 kJ + -gamma 0 0 # Id: 9504922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ag+ + NO3- = AgNO3 - log_k -0.1 - delta_h 22.6 kJ - -gamma 0 0 + log_k -0.1 + delta_h 22.6 kJ + -gamma 0 0 # Id: 204920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ni+2 + NO3- = NiNO3+ - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 # Id: 5404921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + NO3- = CoNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2004921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 2NO3- = Co(NO3)2 - log_k 0.5085 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 NO3- = Co(NO3)2 + log_k 0.5085 + delta_h 0 kJ + -gamma 0 0 # Id: 2004922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Fe+3 + NO3- = FeNO3+2 - log_k 1 - delta_h -37 kJ - -gamma 0 0 + log_k 1 + delta_h -37 kJ + -gamma 0 0 # Id: 2814921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Mn+2 + NO3- = MnNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 4704921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 - delta_h -1.6569 kJ - -gamma 0 0 +Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -1.6569 kJ + -gamma 0 0 # Id: 4704920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O - log_k 8.2094 - delta_h -65.4378 kJ - -gamma 0 0 +Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O + log_k 8.2094 + delta_h -65.4378 kJ + -gamma 0 0 # Id: 2114920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + NO3- = UO2NO3+ - log_k 0.3 - delta_h -12 kJ - -gamma 0 0 + log_k 0.3 + delta_h -12 kJ + -gamma 0 0 # Id: 8934921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 VO2+ + NO3- = VO2NO3 - log_k -0.296 - delta_h 0 kJ - -gamma 0 0 + log_k -0.296 + delta_h 0 kJ + -gamma 0 0 # Id: 9034920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 Ca+2 + NO3- = CaNO3+ - log_k 0.5 - delta_h -5.4 kJ - -gamma 0 0 + log_k 0.5 + delta_h -5.4 kJ + -gamma 0 0 # Id: 1504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sr+2 + NO3- = SrNO3+ - log_k 0.6 - delta_h -10 kJ - -gamma 0 0 + log_k 0.6 + delta_h -10 kJ + -gamma 0 0 # Id: 8004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + NO3- = BaNO3+ - log_k 0.7 - delta_h -13 kJ - -gamma 0 0 + log_k 0.7 + delta_h -13 kJ + -gamma 0 0 # Id: 1004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H+ + Cyanide- = HCyanide - log_k 9.21 - delta_h -43.63 kJ - -gamma 0 0 + log_k 9.21 + delta_h -43.63 kJ + -gamma 0 0 # Id: 3301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Cd+2 + Cyanide- = CdCyanide+ - log_k 6.01 - delta_h -30 kJ - -gamma 0 0 + log_k 6.01 + delta_h -30 kJ + -gamma 0 0 # Id: 1601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cd+2 + 2Cyanide- = Cd(Cyanide)2 - log_k 11.12 - delta_h -54.3 kJ - -gamma 0 0 +Cd+2 + 2 Cyanide- = Cd(Cyanide)2 + log_k 11.12 + delta_h -54.3 kJ + -gamma 0 0 # Id: 1601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cd+2 + 3Cyanide- = Cd(Cyanide)3- - log_k 15.65 - delta_h -90.3 kJ - -gamma 0 0 +Cd+2 + 3 Cyanide- = Cd(Cyanide)3- + log_k 15.65 + delta_h -90.3 kJ + -gamma 0 0 # Id: 1601433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cd+2 + 4Cyanide- = Cd(Cyanide)4-2 - log_k 17.92 - delta_h -112 kJ - -gamma 0 0 +Cd+2 + 4 Cyanide- = Cd(Cyanide)4-2 + log_k 17.92 + delta_h -112 kJ + -gamma 0 0 # Id: 1601434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O - log_k 23.194 - delta_h -136.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Cyanide- = HgCyanide+ + 2 H2O + log_k 23.194 + delta_h -136.72 kJ + -gamma 0 0 # Id: 3611431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O - log_k 38.944 - delta_h 154.28 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 Cyanide- = Hg(Cyanide)2 + 2 H2O + log_k 38.944 + delta_h 154.28 kJ + -gamma 0 0 # Id: 3611432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O - log_k 42.504 - delta_h -262.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 3 Cyanide- = Hg(Cyanide)3- + 2 H2O + log_k 42.504 + delta_h -262.72 kJ + -gamma 0 0 # Id: 3611433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O - log_k 45.164 - delta_h -288.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 4 Cyanide- = Hg(Cyanide)4-2 + 2 H2O + log_k 45.164 + delta_h -288.72 kJ + -gamma 0 0 # Id: 3611434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+ + 2Cyanide- = Cu(Cyanide)2- - log_k 21.9145 - delta_h -121 kJ - -gamma 0 0 +Cu+ + 2 Cyanide- = Cu(Cyanide)2- + log_k 21.9145 + delta_h -121 kJ + -gamma 0 0 # Id: 2301432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Cu+ + 3Cyanide- = Cu(Cyanide)3-2 - log_k 27.2145 - delta_h -167.4 kJ - -gamma 0 0 +Cu+ + 3 Cyanide- = Cu(Cyanide)3-2 + log_k 27.2145 + delta_h -167.4 kJ + -gamma 0 0 # Id: 2301433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+ + 4Cyanide- = Cu(Cyanide)4-3 - log_k 28.7145 - delta_h -214.2 kJ - -gamma 0 0 +Cu+ + 4 Cyanide- = Cu(Cyanide)4-3 + log_k 28.7145 + delta_h -214.2 kJ + -gamma 0 0 # Id: 2301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 2Cyanide- = Ag(Cyanide)2- - log_k 20.48 - delta_h -137 kJ - -gamma 0 0 +Ag+ + 2 Cyanide- = Ag(Cyanide)2- + log_k 20.48 + delta_h -137 kJ + -gamma 0 0 # Id: 201432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 3Cyanide- = Ag(Cyanide)3-2 - log_k 21.7 - delta_h -140 kJ - -gamma 0 0 +Ag+ + 3 Cyanide- = Ag(Cyanide)3-2 + log_k 21.7 + delta_h -140 kJ + -gamma 0 0 # Id: 201433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ - log_k -0.777 - delta_h 0 kJ - -gamma 0 0 + log_k -0.777 + delta_h 0 kJ + -gamma 0 0 # Id: 201431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ni+2 + 4Cyanide- = Ni(Cyanide)4-2 - log_k 30.2 - delta_h -180 kJ - -gamma 0 0 +Ni+2 + 4 Cyanide- = Ni(Cyanide)4-2 + log_k 30.2 + delta_h -180 kJ + -gamma 0 0 # Id: 5401431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4- - log_k 36.0289 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 4 Cyanide- + H+ = NiH(Cyanide)4- + log_k 36.0289 + delta_h 0 kJ + -gamma 0 0 # Id: 5401432 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4 - log_k 40.7434 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 4 Cyanide- + 2 H+ = NiH2Cyanide4 + log_k 40.7434 + delta_h 0 kJ + -gamma 0 0 # Id: 5401433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+ - log_k 43.3434 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 4 Cyanide- + 3 H+ = NiH3(Cyanide)4+ + log_k 43.3434 + delta_h 0 kJ + -gamma 0 0 # Id: 5401434 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Co+2 + 3Cyanide- = Co(Cyanide)3- - log_k 14.312 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 Cyanide- = Co(Cyanide)3- + log_k 14.312 + delta_h 0 kJ + -gamma 0 0 # Id: 2001431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Co+2 + 5Cyanide- = Co(Cyanide)5-3 - log_k 23 - delta_h -257 kJ - -gamma 0 0 +Co+2 + 5 Cyanide- = Co(Cyanide)5-3 + log_k 23 + delta_h -257 kJ + -gamma 0 0 # Id: 2001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 -Fe+2 + 6Cyanide- = Fe(Cyanide)6-4 - log_k 35.4 - delta_h -358 kJ - -gamma 0 0 +Fe+2 + 6 Cyanide- = Fe(Cyanide)6-4 + log_k 35.4 + delta_h -358 kJ + -gamma 0 0 # Id: 2801431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3 - log_k 39.71 - delta_h -356 kJ - -gamma 0 0 +H+ + Fe+2 + 6 Cyanide- = HFe(Cyanide)6-3 + log_k 39.71 + delta_h -356 kJ + -gamma 0 0 # Id: 2801432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2 - log_k 42.11 - delta_h -352 kJ - -gamma 0 0 +2 H+ + Fe+2 + 6 Cyanide- = H2Fe(Cyanide)6-2 + log_k 42.11 + delta_h -352 kJ + -gamma 0 0 # Id: 2801433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Fe+3 + 6Cyanide- = Fe(Cyanide)6-3 - log_k 43.6 - delta_h -293 kJ - -gamma 0 0 +Fe+3 + 6 Cyanide- = Fe(Cyanide)6-3 + log_k 43.6 + delta_h -293 kJ + -gamma 0 0 # Id: 2811431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2Fe+3 + 6Cyanide- = Fe2(Cyanide)6 - log_k 47.6355 - delta_h -218 kJ - -gamma 0 0 +2 Fe+3 + 6 Cyanide- = Fe2(Cyanide)6 + log_k 47.6355 + delta_h -218 kJ + -gamma 0 0 # Id: 2811432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O - log_k 53.54 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + Fe+3 + 6 Cyanide- + 2 H+ = SnFe(Cyanide)6- + 2 H2O + log_k 53.54 + delta_h 0 kJ + -gamma 0 0 # Id: 7901431 - # log K source: Ba1987 - # Delta H source: + # log K source: Ba1987 + # Delta H source: #T and ionic strength: 0.00 25.0 -NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 - log_k 37.7 - delta_h -354 kJ - -gamma 0 0 +NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3 + log_k 37.7 + delta_h -354 kJ + -gamma 0 0 # Id: 4901431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3 - log_k 38.4 - delta_h -365.5 kJ - -gamma 0 0 +Tl+ + Fe+2 + 6 Cyanide- = TlFe(Cyanide)6-3 + log_k 38.4 + delta_h -365.5 kJ + -gamma 0 0 # Id: 8701432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6- - log_k 46.39 - delta_h -290 kJ - -gamma 0 0 +Mg+2 + Fe+3 + 6 Cyanide- = MgFe(Cyanide)6- + log_k 46.39 + delta_h -290 kJ + -gamma 0 0 # Id: 4601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2 - log_k 39.21 - delta_h -346 kJ - -gamma 0 0 +Mg+2 + Fe+2 + 6 Cyanide- = MgFe(Cyanide)6-2 + log_k 39.21 + delta_h -346 kJ + -gamma 0 0 # Id: 4601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6- - log_k 46.43 - delta_h -291 kJ - -gamma 0 0 +Ca+2 + Fe+3 + 6 Cyanide- = CaFe(Cyanide)6- + log_k 46.43 + delta_h -291 kJ + -gamma 0 0 # Id: 1501431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2 - log_k 39.1 - delta_h -347 kJ - -gamma 0 0 +Ca+2 + Fe+2 + 6 Cyanide- = CaFe(Cyanide)6-2 + log_k 39.1 + delta_h -347 kJ + -gamma 0 0 # Id: 1501432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6 - log_k 40.6 - delta_h -350.201 kJ - -gamma 0 0 +2 Ca+2 + Fe+2 + 6 Cyanide- = Ca2Fe(Cyanide)6 + log_k 40.6 + delta_h -350.201 kJ + -gamma 0 0 # Id: 1501433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- - log_k 46.45 - delta_h -292 kJ - -gamma 0 0 +Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6- + log_k 46.45 + delta_h -292 kJ + -gamma 0 0 # Id: 8001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2 - log_k 39.1 - delta_h -350 kJ - -gamma 0 0 +Sr+2 + Fe+2 + 6 Cyanide- = SrFe(Cyanide)6-2 + log_k 39.1 + delta_h -350 kJ + -gamma 0 0 # Id: 8001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2 - log_k 39.19 - delta_h -342 kJ - -gamma 0 0 +Ba+2 + Fe+2 + 6 Cyanide- = BaFe(Cyanide)6-2 + log_k 39.19 + delta_h -342 kJ + -gamma 0 0 # Id: 1001430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- - log_k 46.48 - delta_h -292 kJ - -gamma 0 0 +Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6- + log_k 46.48 + delta_h -292 kJ + -gamma 0 0 # Id: 1001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 - log_k 37.6 - delta_h -354 kJ - -gamma 0 0 +Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3 + log_k 37.6 + delta_h -354 kJ + -gamma 0 0 # Id: 5001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 - log_k 37.75 - delta_h -353.9 kJ - -gamma 0 0 +K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3 + log_k 37.75 + delta_h -353.9 kJ + -gamma 0 0 # Id: 4101433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2 - log_k 45.04 - delta_h -291 kJ - -gamma 0 0 +K+ + Fe+3 + 6 Cyanide- = KFe(Cyanide)6-2 + log_k 45.04 + delta_h -291 kJ + -gamma 0 0 # Id: 4101430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H+ + PO4-3 = HPO4-2 - log_k 12.375 - delta_h -15 kJ - -gamma 5 0 + log_k 12.375 + delta_h -15 kJ + -gamma 5 0 # Id: 3305800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -2H+ + PO4-3 = H2PO4- - log_k 19.573 - delta_h -18 kJ - -gamma 5.4 0 +2 H+ + PO4-3 = H2PO4- + log_k 19.573 + delta_h -18 kJ + -gamma 5.4 0 # Id: 3305801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -3H+ + PO4-3 = H3PO4 - log_k 21.721 - delta_h -10.1 kJ - -gamma 0 0 +3 H+ + PO4-3 = H3PO4 + log_k 21.721 + delta_h -10.1 kJ + -gamma 0 0 # Id: 3305802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Co+2 + H+ + PO4-3 = CoHPO4 - log_k 15.4128 - delta_h 0 kJ - -gamma 0 0 + log_k 15.4128 + delta_h 0 kJ + -gamma 0 0 # Id: 2005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Fe+2 + 2H+ + PO4-3 = FeH2PO4+ - log_k 22.273 - delta_h 0 kJ - -gamma 5.4 0 +Fe+2 + 2 H+ + PO4-3 = FeH2PO4+ + log_k 22.273 + delta_h 0 kJ + -gamma 5.4 0 # Id: 2805800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Fe+2 + H+ + PO4-3 = FeHPO4 - log_k 15.975 - delta_h 0 kJ - -gamma 0 0 + log_k 15.975 + delta_h 0 kJ + -gamma 0 0 # Id: 2805801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Fe+3 + 2H+ + PO4-3 = FeH2PO4+2 - log_k 23.8515 - delta_h 0 kJ - -gamma 5.4 0 +Fe+3 + 2 H+ + PO4-3 = FeH2PO4+2 + log_k 23.8515 + delta_h 0 kJ + -gamma 5.4 0 # Id: 2815801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Fe+3 + H+ + PO4-3 = FeHPO4+ - log_k 22.292 - delta_h -30.5432 kJ - -gamma 5.4 0 + log_k 22.292 + delta_h -30.5432 kJ + -gamma 5.4 0 # Id: 2815800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O - log_k 31.9068 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O + log_k 31.9068 + delta_h 0 kJ + -gamma 0 0 # Id: 2115800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + PO4-3 + H+ = UHPO4+2 - log_k 24.443 - delta_h 31.38 kJ - -gamma 0 0 + log_k 24.443 + delta_h 31.38 kJ + -gamma 0 0 # Id: 8915800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 2PO4-3 + 2H+ = U(HPO4)2 - log_k 46.833 - delta_h 7.1128 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2 + log_k 46.833 + delta_h 7.1128 kJ + -gamma 0 0 # Id: 8915801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 - log_k 67.564 - delta_h -32.6352 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2 + log_k 67.564 + delta_h -32.6352 kJ + -gamma 0 0 # Id: 8915802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 - log_k 88.483 - delta_h -110.876 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4 + log_k 88.483 + delta_h -110.876 kJ + -gamma 0 0 # Id: 8915803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + H+ + PO4-3 = UO2HPO4 - log_k 19.655 - delta_h -8.7864 kJ - -gamma 0 0 + log_k 19.655 + delta_h -8.7864 kJ + -gamma 0 0 # Id: 8935800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 42.988 - delta_h -47.6934 kJ - -gamma 0 0 +UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 + log_k 42.988 + delta_h -47.6934 kJ + -gamma 0 0 # Id: 8935801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 2H+ + PO4-3 = UO2H2PO4+ - log_k 22.833 - delta_h -15.4808 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2 H+ + PO4-3 = UO2H2PO4+ + log_k 22.833 + delta_h -15.4808 kJ + -gamma 0 0 # Id: 8935802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.7 - delta_h -69.036 kJ - -gamma 0 0 +UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 + log_k 44.7 + delta_h -69.036 kJ + -gamma 0 0 # Id: 8935803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 - delta_h -119.662 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -119.662 kJ + -gamma 0 0 # Id: 8935804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + PO4-3 = UO2PO4- - log_k 13.25 - delta_h 0 kJ - -gamma 0 0 + log_k 13.25 + delta_h 0 kJ + -gamma 0 0 # Id: 8935805 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Mg+2 + PO4-3 = MgPO4- - log_k 4.654 - delta_h 12.9704 kJ - -gamma 5.4 0 + log_k 4.654 + delta_h 12.9704 kJ + -gamma 5.4 0 # Id: 4605800 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.20 25.0 -Mg+2 + 2H+ + PO4-3 = MgH2PO4+ - log_k 21.2561 - delta_h -4.6861 kJ - -gamma 5.4 0 +Mg+2 + 2 H+ + PO4-3 = MgH2PO4+ + log_k 21.2561 + delta_h -4.6861 kJ + -gamma 5.4 0 # Id: 4605801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 37.0 Mg+2 + H+ + PO4-3 = MgHPO4 - log_k 15.175 - delta_h -3 kJ - -gamma 0 0 + log_k 15.175 + delta_h -3 kJ + -gamma 0 0 # Id: 4605802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + H+ + PO4-3 = CaHPO4 - log_k 15.035 - delta_h -3 kJ - -gamma 0 0 + log_k 15.035 + delta_h -3 kJ + -gamma 0 0 # Id: 1505800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + PO4-3 = CaPO4- - log_k 6.46 - delta_h 12.9704 kJ - -gamma 5.4 0 + log_k 6.46 + delta_h 12.9704 kJ + -gamma 5.4 0 # Id: 1505801 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ca+2 + 2H+ + PO4-3 = CaH2PO4+ - log_k 20.923 - delta_h -6 kJ - -gamma 5.4 0 +Ca+2 + 2 H+ + PO4-3 = CaH2PO4+ + log_k 20.923 + delta_h -6 kJ + -gamma 5.4 0 # Id: 1505802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Sr+2 + H+ + PO4-3 = SrHPO4 - log_k 14.8728 - delta_h 0 kJ - -gamma 0 0 + log_k 14.8728 + delta_h 0 kJ + -gamma 0 0 # Id: 8005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Sr+2 + 2H+ + PO4-3 = SrH2PO4+ - log_k 20.4019 - delta_h 0 kJ - -gamma 0 0 +Sr+2 + 2 H+ + PO4-3 = SrH2PO4+ + log_k 20.4019 + delta_h 0 kJ + -gamma 0 0 # Id: 8005801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 Na+ + H+ + PO4-3 = NaHPO4- - log_k 13.445 - delta_h 0 kJ - -gamma 5.4 0 + log_k 13.445 + delta_h 0 kJ + -gamma 5.4 0 # Id: 5005800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 K+ + H+ + PO4-3 = KHPO4- - log_k 13.255 - delta_h 0 kJ - -gamma 5.4 0 + log_k 13.255 + delta_h 0 kJ + -gamma 5.4 0 # Id: 4105800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -H3AsO3 = AsO3-3 + 3H+ - log_k -34.744 - delta_h 84.726 kJ - -gamma 0 0 +H3AsO3 = AsO3-3 + 3 H+ + log_k -34.744 + delta_h 84.726 kJ + -gamma 0 0 # Id: 3300602 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO3 = HAsO3-2 + 2H+ - log_k -21.33 - delta_h 59.4086 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = HAsO3-2 + 2 H+ + log_k -21.33 + delta_h 59.4086 kJ + -gamma 0 0 # Id: 3300601 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3AsO3 = H2AsO3- + H+ - log_k -9.29 - delta_h 27.41 kJ - -gamma 0 0 + log_k -9.29 + delta_h 27.41 kJ + -gamma 0 0 # Id: 3300600 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 H3AsO3 + H+ = H4AsO3+ - log_k -0.305 - delta_h 0 kJ - -gamma 0 0 + log_k -0.305 + delta_h 0 kJ + -gamma 0 0 # Id: 3300603 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO4 = AsO4-3 + 3H+ - log_k -20.7 - delta_h 12.9 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO4 = AsO4-3 + 3 H+ + log_k -20.7 + delta_h 12.9 kJ + -gamma 0 0 # Id: 3300613 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -H3AsO4 = HAsO4-2 + 2H+ - log_k -9.2 - delta_h -4.1 kJ - -gamma 0 0 +H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.2 + delta_h -4.1 kJ + -gamma 0 0 # Id: 3300612 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H3AsO4 = H2AsO4- + H+ - log_k -2.24 - delta_h -7.1 kJ - -gamma 0 0 + log_k -2.24 + delta_h -7.1 kJ + -gamma 0 0 # Id: 3300611 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sb(OH)3 + H2O = Sb(OH)4- + H+ - log_k -12.0429 - delta_h 69.8519 kJ - -gamma 0 0 + log_k -12.0429 + delta_h 69.8519 kJ + -gamma 0 0 # Id: 7400020 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + H+ = Sb(OH)2+ + H2O - log_k 1.3853 - delta_h 0 kJ - -gamma 0 0 + log_k 1.3853 + delta_h 0 kJ + -gamma 0 0 # Id: 7403302 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 = HSbO2 + H2O - log_k -0.0105 - delta_h -0.13 kJ - -gamma 0 0 + log_k -0.0105 + delta_h -0.13 kJ + -gamma 0 0 # Id: 7400021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Sb(OH)3 = SbO2- + H2O + H+ - log_k -11.8011 - delta_h 70.1866 kJ - -gamma 0 0 + log_k -11.8011 + delta_h 70.1866 kJ + -gamma 0 0 # Id: 7403301 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 + H+ = SbO+ + 2H2O - log_k 0.9228 - delta_h 8.2425 kJ - -gamma 0 0 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = SbO+ + 2 H2O + log_k 0.9228 + delta_h 8.2425 kJ + -gamma 0 0 # Id: 7403300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)6- = SbO3- + 3H2O - log_k 2.9319 - delta_h 0 kJ - -gamma 0 0 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- = SbO3- + 3 H2O + log_k 2.9319 + delta_h 0 kJ + -gamma 0 0 # Id: 7410021 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)6- + 2H+ = SbO2+ + 4H2O - log_k 2.3895 - delta_h 0 kJ - -gamma 0 0 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O + log_k 2.3895 + delta_h 0 kJ + -gamma 0 0 # Id: 7413300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: H+ + CO3-2 = HCO3- - log_k 10.329 - delta_h -14.6 kJ - -gamma 5.4 0 + log_k 10.329 + delta_h -14.6 kJ + -gamma 5.4 0 # Id: 3301400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2H+ + CO3-2 = H2CO3 - log_k 16.681 - delta_h -23.76 kJ - -gamma 0 0 +2 H+ + CO3-2 = H2CO3 + log_k 16.681 + delta_h -23.76 kJ + -gamma 0 0 # Id: 3301401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 9.938 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 9.938 + delta_h 0 kJ + -gamma 0 0 # Id: 6001400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Pb+2 + CO3-2 = PbCO3 - log_k 6.478 - delta_h 0 kJ - -gamma 0 0 + log_k 6.478 + delta_h 0 kJ + -gamma 0 0 # Id: 6001401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Pb+2 + CO3-2 + H+ = PbHCO3+ - log_k 13.2 - delta_h 0 kJ - -gamma 0 0 + log_k 13.2 + delta_h 0 kJ + -gamma 0 0 # Id: 6001402 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + CO3-2 = ZnCO3 - log_k 4.76 - delta_h 0 kJ - -gamma 0 0 + log_k 4.76 + delta_h 0 kJ + -gamma 0 0 # Id: 9501401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Zn+2 + H+ + CO3-2 = ZnHCO3+ - log_k 11.829 - delta_h 0 kJ - -gamma 0 0 + log_k 11.829 + delta_h 0 kJ + -gamma 0 0 # Id: 9501400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O - log_k 18.272 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + CO3-2 = HgCO3 + 2 H2O + log_k 18.272 + delta_h 0 kJ + -gamma 0 0 # Id: 3611401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O - log_k 21.772 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 CO3-2 = Hg(CO3)2-2 + 2 H2O + log_k 21.772 + delta_h 0 kJ + -gamma 0 0 # Id: 3611402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O - log_k 22.542 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 3 H+ + CO3-2 = HgHCO3+ + 2 H2O + log_k 22.542 + delta_h 0 kJ + -gamma 0 0 # Id: 3611403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Cd+2 + CO3-2 = CdCO3 - log_k 4.3578 - delta_h 0 kJ - -gamma 0 0 + log_k 4.3578 + delta_h 0 kJ + -gamma 0 0 # Id: 1601401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 Cd+2 + H+ + CO3-2 = CdHCO3+ - log_k 10.6863 - delta_h 0 kJ - -gamma 0 0 + log_k 10.6863 + delta_h 0 kJ + -gamma 0 0 # Id: 1601400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - log_k 7.2278 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + log_k 7.2278 + delta_h 0 kJ + -gamma 0 0 # Id: 1601403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 Cu+2 + CO3-2 = CuCO3 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 # Id: 2311400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cu+2 + H+ + CO3-2 = CuHCO3+ - log_k 12.129 - delta_h 0 kJ - -gamma 0 0 + log_k 12.129 + delta_h 0 kJ + -gamma 0 0 # Id: 2311402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2311401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ni+2 + CO3-2 = NiCO3 - log_k 4.5718 - delta_h 0 kJ - -gamma 0 0 + log_k 4.5718 + delta_h 0 kJ + -gamma 0 0 # Id: 5401401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 25.0 Ni+2 + H+ + CO3-2 = NiHCO3+ - log_k 12.4199 - delta_h 0 kJ - -gamma 0 0 + log_k 12.4199 + delta_h 0 kJ + -gamma 0 0 # Id: 5401400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 25.0 Co+2 + CO3-2 = CoCO3 - log_k 4.228 - delta_h 0 kJ - -gamma 0 0 + log_k 4.228 + delta_h 0 kJ + -gamma 0 0 # Id: 2001400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Co+2 + H+ + CO3-2 = CoHCO3+ - log_k 12.2199 - delta_h 0 kJ - -gamma 0 0 + log_k 12.2199 + delta_h 0 kJ + -gamma 0 0 # Id: 2001401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 25.0 Fe+2 + H+ + CO3-2 = FeHCO3+ - log_k 11.429 - delta_h 0 kJ - -gamma 6 0 + log_k 11.429 + delta_h 0 kJ + -gamma 6 0 # Id: 2801400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Mn+2 + H+ + CO3-2 = MnHCO3+ - log_k 11.629 - delta_h -10.6 kJ - -gamma 5 0 + log_k 11.629 + delta_h -10.6 kJ + -gamma 5 0 # Id: 4701400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 UO2+2 + CO3-2 = UO2CO3 - log_k 9.6 - delta_h 4 kJ - -gamma 0 0 + log_k 9.6 + delta_h 4 kJ + -gamma 0 0 # Id: 8931400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 16.9 - delta_h 16 kJ - -gamma 0 0 +UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 16.9 + delta_h 16 kJ + -gamma 0 0 # Id: 8931401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.6 - delta_h -40 kJ - -gamma 0 0 +UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.6 + delta_h -40 kJ + -gamma 0 0 # Id: 8931402 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Be+2 + CO3-2 = BeCO3 - log_k 6.2546 - delta_h 0 kJ - -gamma 0 0 + log_k 6.2546 + delta_h 0 kJ + -gamma 0 0 # Id: 1101401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 Mg+2 + CO3-2 = MgCO3 - log_k 2.92 - delta_h 12 kJ - -gamma 0 0 + log_k 2.92 + delta_h 12 kJ + -gamma 0 0 # Id: 4601400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Mg+2 + H+ + CO3-2 = MgHCO3+ - log_k 11.339 - delta_h -10.6 kJ - -gamma 4 0 + log_k 11.339 + delta_h -10.6 kJ + -gamma 4 0 # Id: 4601401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + H+ + CO3-2 = CaHCO3+ - log_k 11.599 - delta_h 5.4 kJ - -gamma 6 0 + log_k 11.599 + delta_h 5.4 kJ + -gamma 6 0 # Id: 1501400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 CO3-2 + Ca+2 = CaCO3 - log_k 3.2 - delta_h 16 kJ - -gamma 0 0 + log_k 3.2 + delta_h 16 kJ + -gamma 0 0 # Id: 1501401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Sr+2 + CO3-2 = SrCO3 - log_k 2.81 - delta_h 20 kJ - -gamma 0 0 + log_k 2.81 + delta_h 20 kJ + -gamma 0 0 # Id: 8001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sr+2 + H+ + CO3-2 = SrHCO3+ - log_k 11.539 - delta_h 10.4 kJ - -gamma 6 0 + log_k 11.539 + delta_h 10.4 kJ + -gamma 6 0 # Id: 8001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + CO3-2 = BaCO3 - log_k 2.71 - delta_h 16 kJ - -gamma 0 0 + log_k 2.71 + delta_h 16 kJ + -gamma 0 0 # Id: 1001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + H+ + CO3-2 = BaHCO3+ - log_k 11.309 - delta_h 10.4 kJ - -gamma 6 0 + log_k 11.309 + delta_h 10.4 kJ + -gamma 6 0 # Id: 1001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Na+ + CO3-2 = NaCO3- - log_k 1.27 - delta_h -20.35 kJ - -gamma 5.4 0 + log_k 1.27 + delta_h -20.35 kJ + -gamma 5.4 0 # Id: 5001400 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 Na+ + H+ + CO3-2 = NaHCO3 - log_k 10.079 - delta_h -28.3301 kJ - -gamma 0 0 + log_k 10.079 + delta_h -28.3301 kJ + -gamma 0 0 # Id: 5001401 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 -H4SiO4 = H2SiO4-2 + 2H+ - log_k -23.04 - delta_h 61 kJ - -gamma 5.4 0 +H4SiO4 = H2SiO4-2 + 2 H+ + log_k -23.04 + delta_h 61 kJ + -gamma 5.4 0 # Id: 3307701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H4SiO4 = H3SiO4- + H+ - log_k -9.84 - delta_h 20 kJ - -gamma 4 0 + log_k -9.84 + delta_h 20 kJ + -gamma 4 0 # Id: 3307700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ - log_k -1.9111 - delta_h 0 kJ - -gamma 0 0 + log_k -1.9111 + delta_h 0 kJ + -gamma 0 0 # Id: 8937700 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 H3BO3 = H2BO3- + H+ - log_k -9.236 - delta_h 13 kJ - -gamma 2.5 0 + log_k -9.236 + delta_h 13 kJ + -gamma 2.5 0 # Id: 3300900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2H3BO3 = H5(BO3)2- + H+ - log_k -9.306 - delta_h 8.4 kJ - -gamma 2.5 0 +2 H3BO3 = H5(BO3)2- + H+ + log_k -9.306 + delta_h 8.4 kJ + -gamma 2.5 0 # Id: 3300901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -3H3BO3 = H8(BO3)3- + H+ - log_k -7.306 - delta_h 29.4 kJ - -gamma 2.5 0 +3 H3BO3 = H8(BO3)3- + H+ + log_k -7.306 + delta_h 29.4 kJ + -gamma 2.5 0 # Id: 3300902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ag+ + H3BO3 = AgH2BO3 + H+ - log_k -8.036 - delta_h 0 kJ - -gamma 2.5 0 + log_k -8.036 + delta_h 0 kJ + -gamma 2.5 0 # Id: 200901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Mg+2 + H3BO3 = MgH2BO3+ + H+ - log_k -7.696 - delta_h 13 kJ - -gamma 2.5 0 + log_k -7.696 + delta_h 13 kJ + -gamma 2.5 0 # Id: 4600901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ca+2 + H3BO3 = CaH2BO3+ + H+ - log_k -7.476 - delta_h 17 kJ - -gamma 2.5 0 + log_k -7.476 + delta_h 17 kJ + -gamma 2.5 0 # Id: 1500901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sr+2 + H3BO3 = SrH2BO3+ + H+ - log_k -7.686 - delta_h 17 kJ - -gamma 2.5 0 + log_k -7.686 + delta_h 17 kJ + -gamma 2.5 0 # Id: 8000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + H3BO3 = BaH2BO3+ + H+ - log_k -7.746 - delta_h 17 kJ - -gamma 2.5 0 + log_k -7.746 + delta_h 17 kJ + -gamma 2.5 0 # Id: 1000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Na+ + H3BO3 = NaH2BO3 + H+ - log_k -9.036 - delta_h 0 kJ - -gamma 2.5 0 + log_k -9.036 + delta_h 0 kJ + -gamma 2.5 0 # Id: 5000901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 CrO4-2 + H+ = HCrO4- - log_k 6.51 - delta_h 2 kJ - -gamma 0 0 + log_k 6.51 + delta_h 2 kJ + -gamma 0 0 # Id: 2123300 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -CrO4-2 + 2H+ = H2CrO4 - log_k 6.4188 - delta_h 39 kJ - -gamma 0 0 +CrO4-2 + 2 H+ = H2CrO4 + log_k 6.4188 + delta_h 39 kJ + -gamma 0 0 # Id: 2123301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 20.0 -2CrO4-2 + 2H+ = Cr2O7-2 + H2O - log_k 14.56 - delta_h -15 kJ - -gamma 0 0 +2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O + log_k 14.56 + delta_h -15 kJ + -gamma 0 0 # Id: 2123302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O - log_k 7.3086 - delta_h 0 kJ - -gamma 0 0 +CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O + log_k 7.3086 + delta_h 0 kJ + -gamma 0 0 # Id: 2121800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O - log_k 8.9937 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O + log_k 8.9937 + delta_h 0 kJ + -gamma 0 0 # Id: 2127320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O - log_k 29.3634 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O + log_k 29.3634 + delta_h 0 kJ + -gamma 0 0 # Id: 2125800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O - log_k 26.6806 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O + log_k 26.6806 + delta_h 0 kJ + -gamma 0 0 # Id: 2125801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + Na+ = NaCrO4- - log_k 0.6963 - delta_h 0 kJ - -gamma 0 0 + log_k 0.6963 + delta_h 0 kJ + -gamma 0 0 # Id: 5002120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: K+ + CrO4-2 = KCrO4- - log_k 0.57 - delta_h 0 kJ - -gamma 0 0 + log_k 0.57 + delta_h 0 kJ + -gamma 0 0 # Id: 4102120 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 18.0 MoO4-2 + H+ = HMoO4- - log_k 4.2988 - delta_h 20 kJ - -gamma 0 0 + log_k 4.2988 + delta_h 20 kJ + -gamma 0 0 # Id: 3304801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 20.0 -MoO4-2 + 2H+ = H2MoO4 - log_k 8.1636 - delta_h -26 kJ - -gamma 0 0 +MoO4-2 + 2 H+ = H2MoO4 + log_k 8.1636 + delta_h -26 kJ + -gamma 0 0 # Id: 3304802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 20.0 -7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O - log_k 52.99 - delta_h -228 kJ - -gamma 0 0 +7 MoO4-2 + 8 H+ = Mo7O24-6 + 4 H2O + log_k 52.99 + delta_h -228 kJ + -gamma 0 0 # Id: 3304803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O - log_k 59.3768 - delta_h -218 kJ - -gamma 0 0 +7 MoO4-2 + 9 H+ = HMo7O24-5 + 4 H2O + log_k 59.3768 + delta_h -218 kJ + -gamma 0 0 # Id: 3304804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O - log_k 64.159 - delta_h -215 kJ - -gamma 0 0 +7 MoO4-2 + 10 H+ = H2Mo7O24-4 + 4 H2O + log_k 64.159 + delta_h -215 kJ + -gamma 0 0 # Id: 3304805 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O - log_k 67.405 - delta_h -217 kJ - -gamma 0 0 +7 MoO4-2 + 11 H+ = H3Mo7O24-3 + 4 H2O + log_k 67.405 + delta_h -217 kJ + -gamma 0 0 # Id: 3304806 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 -6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O - log_k 54.9925 - delta_h 0 kJ - -gamma 0 0 +6 MoO4-2 + Al+3 + 6 H+ = AlMo6O21-3 + 3 H2O + log_k 54.9925 + delta_h 0 kJ + -gamma 0 0 # Id: 304801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -MoO4-2 + 2Ag+ = Ag2MoO4 - log_k -0.4219 - delta_h -1.18 kJ - -gamma 0 0 +MoO4-2 + 2 Ag+ = Ag2MoO4 + log_k -0.4219 + delta_h -1.18 kJ + -gamma 0 0 # Id: 204801 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: -VO2+ + 2H2O = VO4-3 + 4H+ - log_k -30.2 - delta_h -25 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +VO2+ + 2 H2O = VO4-3 + 4 H+ + log_k -30.2 + delta_h -25 kJ + -gamma 0 0 # Id: 9033303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = HVO4-2 + 3H+ - log_k -15.9 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 2 H2O = HVO4-2 + 3 H+ + log_k -15.9 + delta_h 0 kJ + -gamma 0 0 # Id: 9033302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = H2VO4- + 2H+ - log_k -7.3 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 2 H2O = H2VO4- + 2 H+ + log_k -7.3 + delta_h 0 kJ + -gamma 0 0 # Id: 9033301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = H3VO4 + H+ - log_k -3.3 - delta_h 44.4759 kJ - -gamma 0 0 +VO2+ + 2 H2O = H3VO4 + H+ + log_k -3.3 + delta_h 44.4759 kJ + -gamma 0 0 # Id: 9033300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2VO2+ + 3H2O = V2O7-4 + 6H+ - log_k -31.24 - delta_h -28 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2 VO2+ + 3 H2O = V2O7-4 + 6 H+ + log_k -31.24 + delta_h -28 kJ + -gamma 0 0 # Id: 9030020 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -2VO2+ + 3H2O = HV2O7-3 + 5H+ - log_k -20.67 - delta_h 0 kJ - -gamma 0 0 +2 VO2+ + 3 H2O = HV2O7-3 + 5 H+ + log_k -20.67 + delta_h 0 kJ + -gamma 0 0 # Id: 9030021 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2VO2+ + 3H2O = H3V2O7- + 3H+ - log_k -3.79 - delta_h 0 kJ - -gamma 0 0 +2 VO2+ + 3 H2O = H3V2O7- + 3 H+ + log_k -3.79 + delta_h 0 kJ + -gamma 0 0 # Id: 9030022 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -3VO2+ + 3H2O = V3O9-3 + 6H+ - log_k -15.88 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +3 VO2+ + 3 H2O = V3O9-3 + 6 H+ + log_k -15.88 + delta_h 0 kJ + -gamma 0 0 # Id: 9030023 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -4VO2+ + 4H2O = V4O12-4 + 8H+ - log_k -20.56 - delta_h -87 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4 VO2+ + 4 H2O = V4O12-4 + 8 H+ + log_k -20.56 + delta_h -87 kJ + -gamma 0 0 # Id: 9030024 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -10VO2+ + 8H2O = V10O28-6 + 16H+ - log_k -24.0943 - delta_h 0 kJ - -gamma 0 0 +10 VO2+ + 8 H2O = V10O28-6 + 16 H+ + log_k -24.0943 + delta_h 0 kJ + -gamma 0 0 # Id: 9030025 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -10VO2+ + 8H2O = HV10O28-5 + 15H+ - log_k -15.9076 - delta_h 90.0397 kJ - -gamma 0 0 +10 VO2+ + 8 H2O = HV10O28-5 + 15 H+ + log_k -15.9076 + delta_h 90.0397 kJ + -gamma 0 0 # Id: 9030026 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -10VO2+ + 8H2O = H2V10O28-4 + 14H+ - log_k -10.7 - delta_h 0 kJ - -gamma 0 0 +10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+ + log_k -10.7 + delta_h 0 kJ + -gamma 0 0 # Id: 9030027 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Benzoate- + H+ = H(Benzoate) - log_k 4.202 - delta_h -0.4602 kJ - -gamma 0 0 + log_k 4.202 + delta_h -0.4602 kJ + -gamma 0 0 # Id: 3309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Pb+2 = Pb(Benzoate)+ - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 # Id: 6009171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Al+3 = Al(Benzoate)+2 - log_k 2.05 - delta_h 0 kJ - -gamma 0 0 + log_k 2.05 + delta_h 0 kJ + -gamma 0 0 # Id: 309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ - log_k -0.56 - delta_h 0 kJ - -gamma 0 0 + log_k -0.56 + delta_h 0 kJ + -gamma 0 0 # Id: 309172 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Zn+2 = Zn(Benzoate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 # Id: 9509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Cd+2 = Cd(Benzoate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 # Id: 1609171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Benzoate- + Cd+2 = Cd(Benzoate)2 - log_k 1.82 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Benzoate- + Cd+2 = Cd(Benzoate)2 + log_k 1.82 + delta_h 0 kJ + -gamma 0 0 # Id: 1609172 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Cu+2 = Cu(Benzoate)+ - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 # Id: 2319171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Ag+ = Ag(Benzoate) - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 # Id: 209171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Ni+2 = Ni(Benzoate)+ - log_k 1.86 - delta_h 0 kJ - -gamma 0 0 + log_k 1.86 + delta_h 0 kJ + -gamma 0 0 # Id: 5409171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Benzoate- = Co(Benzoate)+ - log_k 1.0537 - delta_h 12 kJ - -gamma 0 0 + log_k 1.0537 + delta_h 12 kJ + -gamma 0 0 # Id: 2009171 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 30.0 Benzoate- + Mn+2 = Mn(Benzoate)+ - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 # Id: 4709171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Mg+2 = Mg(Benzoate)+ - log_k 1.26 - delta_h 0 kJ - -gamma 0 0 + log_k 1.26 + delta_h 0 kJ + -gamma 0 0 # Id: 4609171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Ca+2 = Ca(Benzoate)+ - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 # Id: 1509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Phenylacetate- + H+ = H(Phenylacetate) - log_k 4.31 - delta_h 2.1757 kJ - -gamma 0 0 + log_k 4.31 + delta_h 2.1757 kJ + -gamma 0 0 # Id: 3309181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ - log_k 1.57 - delta_h 0 kJ - -gamma 0 0 + log_k 1.57 + delta_h 0 kJ + -gamma 0 0 # Id: 9509181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ - log_k 1.97 - delta_h 0 kJ - -gamma 0 0 + log_k 1.97 + delta_h 0 kJ + -gamma 0 0 # Id: 2319181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Phenylacetate- = Co(Phenylacetate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 # Id: 2009181 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 -Co+2 + 2Phenylacetate- = Co(Phenylacetate)2 - log_k 0.4765 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Phenylacetate- = Co(Phenylacetate)2 + log_k 0.4765 + delta_h 0 kJ + -gamma 0 0 # Id: 2009182 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 Isophthalate-2 + H+ = H(Isophthalate)- - log_k 4.5 - delta_h 1.6736 kJ - -gamma 0 0 + log_k 4.5 + delta_h 1.6736 kJ + -gamma 0 0 # Id: 3309201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + 2H+ = H2(Isophthalate) - log_k 8 - delta_h 1.6736 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + 2 H+ = H2(Isophthalate) + log_k 8 + delta_h 1.6736 kJ + -gamma 0 0 # Id: 3309202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Pb+2 = Pb(Isophthalate) - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 # Id: 6009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 - log_k 4.18 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 + log_k 4.18 + delta_h 0 kJ + -gamma 0 0 # Id: 6009202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ - log_k 6.69 - delta_h 0 kJ - -gamma 0 0 + log_k 6.69 + delta_h 0 kJ + -gamma 0 0 # Id: 6009203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Cd+2 = Cd(Isophthalate) - log_k 2.15 - delta_h 0 kJ - -gamma 0 0 + log_k 2.15 + delta_h 0 kJ + -gamma 0 0 # Id: 1609201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 # Id: 1609202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ - log_k 5.73 - delta_h 0 kJ - -gamma 0 0 + log_k 5.73 + delta_h 0 kJ + -gamma 0 0 # Id: 1609203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Ca+2 = Ca(Isophthalate) - log_k 2 - delta_h 0 kJ - -gamma 0 0 + log_k 2 + delta_h 0 kJ + -gamma 0 0 # Id: 1509200 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Ba+2 = Ba(Isophthalate) - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 # Id: 1009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Diethylamine = H(Diethylamine)+ - log_k 10.933 - delta_h -53.1368 kJ - -gamma 0 0 + log_k 10.933 + delta_h -53.1368 kJ + -gamma 0 0 # Id: 3309551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Diethylamine = Zn(Diethylamine)+2 - log_k 2.74 - delta_h 0 kJ - -gamma 0 0 + log_k 2.74 + delta_h 0 kJ + -gamma 0 0 # Id: 9509551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2 - log_k 5.27 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2 Diethylamine = Zn(Diethylamine)2+2 + log_k 5.27 + delta_h 0 kJ + -gamma 0 0 # Id: 9509552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2 - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3 Diethylamine = Zn(Diethylamine)3+2 + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 # Id: 9509553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2 - log_k 9.84 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4 Diethylamine = Zn(Diethylamine)4+2 + log_k 9.84 + delta_h 0 kJ + -gamma 0 0 # Id: 9509554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Diethylamine = Cd(Diethylamine)+2 - log_k 2.73 - delta_h 0 kJ - -gamma 0 0 + log_k 2.73 + delta_h 0 kJ + -gamma 0 0 # Id: 1609551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Diethylamine = Cd(Diethylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 # Id: 1609552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2 - log_k 6.37 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Diethylamine = Cd(Diethylamine)3+2 + log_k 6.37 + delta_h 0 kJ + -gamma 0 0 # Id: 1609553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2 - log_k 7.32 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4 Diethylamine = Cd(Diethylamine)4+2 + log_k 7.32 + delta_h 0 kJ + -gamma 0 0 # Id: 1609554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ag+ + Diethylamine = Ag(Diethylamine)+ - log_k 2.98 - delta_h 0 kJ - -gamma 0 0 + log_k 2.98 + delta_h 0 kJ + -gamma 0 0 # Id: 209551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Diethylamine = Ag(Diethylamine)2+ - log_k 6.38 - delta_h -44.7688 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Diethylamine = Ag(Diethylamine)2+ + log_k 6.38 + delta_h -44.7688 kJ + -gamma 0 0 # Id: 209552 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Diethylamine = Ni(Diethylamine)+2 - log_k 2.78 - delta_h 0 kJ - -gamma 0 0 + log_k 2.78 + delta_h 0 kJ + -gamma 0 0 # Id: 5409551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2 - log_k 4.97 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2 Diethylamine = Ni(Diethylamine)2+2 + log_k 4.97 + delta_h 0 kJ + -gamma 0 0 # Id: 5409552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2 - log_k 6.72 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3 Diethylamine = Ni(Diethylamine)3+2 + log_k 6.72 + delta_h 0 kJ + -gamma 0 0 # Id: 5409553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2 - log_k 7.93 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4 Diethylamine = Ni(Diethylamine)4+2 + log_k 7.93 + delta_h 0 kJ + -gamma 0 0 # Id: 5409554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2 - log_k 8.87 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5 Diethylamine = Ni(Diethylamine)5+2 + log_k 8.87 + delta_h 0 kJ + -gamma 0 0 # Id: 5409555 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Butylamine = H(Butylamine)+ - log_k 10.64 - delta_h -58.2831 kJ - -gamma 0 0 + log_k 10.64 + delta_h -58.2831 kJ + -gamma 0 0 # Id: 3309561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O - log_k 14.84 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Butylamine + 2 H+ = Hg(Butylamine)+2 + 2 H2O + log_k 14.84 + delta_h 0 kJ + -gamma 0 0 # Id: 3619561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O - log_k 24.24 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Butylamine + 2 H+ = Hg(Butylamine)2+2 + 2 H2O + log_k 24.24 + delta_h 0 kJ + -gamma 0 0 # Id: 3619562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O - log_k 25.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3 Butylamine + 2 H+ = Hg(Butylamine)3+2 + 2 H2O + log_k 25.1 + delta_h 0 kJ + -gamma 0 0 # Id: 3619563 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O - log_k 26.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4 Butylamine + 2 H+ = Hg(Butylamine)4+2 + 2 H2O + log_k 26.1 + delta_h 0 kJ + -gamma 0 0 # Id: 3619564 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Butylamine = Ag(Butylamine)+ - log_k 3.42 - delta_h -16.736 kJ - -gamma 0 0 + log_k 3.42 + delta_h -16.736 kJ + -gamma 0 0 # Id: 209561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Butylamine = Ag(Butylamine)2+ - log_k 7.47 - delta_h -52.7184 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Butylamine = Ag(Butylamine)2+ + log_k 7.47 + delta_h -52.7184 kJ + -gamma 0 0 # Id: 209562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Methylamine = H(Methylamine)+ - log_k 10.64 - delta_h -55.2288 kJ - -gamma 0 0 + log_k 10.64 + delta_h -55.2288 kJ + -gamma 0 0 # Id: 3309581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Methylamine = Cd(Methylamine)+2 - log_k 2.75 - delta_h 0 kJ - -gamma 0 0 + log_k 2.75 + delta_h 0 kJ + -gamma 0 0 # Id: 1609581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Methylamine = Cd(Methylamine)2+2 - log_k 4.81 - delta_h -29.288 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Methylamine = Cd(Methylamine)2+2 + log_k 4.81 + delta_h -29.288 kJ + -gamma 0 0 # Id: 1609582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Methylamine = Cd(Methylamine)3+2 - log_k 5.94 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3 Methylamine = Cd(Methylamine)3+2 + log_k 5.94 + delta_h 0 kJ + -gamma 0 0 # Id: 1609583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 4Methylamine = Cd(Methylamine)4+2 - log_k 6.55 - delta_h -58.576 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4 Methylamine = Cd(Methylamine)4+2 + log_k 6.55 + delta_h -58.576 kJ + -gamma 0 0 # Id: 1609584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O - log_k 14.76 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Methylamine + 2 H+ = Hg(Methylamine)+2 + 2 H2O + log_k 14.76 + delta_h 0 kJ + -gamma 0 0 # Id: 3619581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O - log_k 23.96 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Methylamine + 2 H+ = Hg(Methylamine)2+2 + 2 H2O + log_k 23.96 + delta_h 0 kJ + -gamma 0 0 # Id: 3619582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O - log_k 24.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3 Methylamine + 2 H+ = Hg(Methylamine)3+2 + 2 H2O + log_k 24.3 + delta_h 0 kJ + -gamma 0 0 # Id: 3619583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O - log_k 24.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4 Methylamine + 2 H+ = Hg(Methylamine)4+2 + 2 H2O + log_k 24.6 + delta_h 0 kJ + -gamma 0 0 # Id: 3619584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Methylamine = Cu(Methylamine)+2 - log_k 4.11 - delta_h 0 kJ - -gamma 0 0 + log_k 4.11 + delta_h 0 kJ + -gamma 0 0 # Id: 2319581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Methylamine = Cu(Methylamine)2+2 - log_k 7.51 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Methylamine = Cu(Methylamine)2+2 + log_k 7.51 + delta_h 0 kJ + -gamma 0 0 # Id: 2319582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Methylamine = Cu(Methylamine)3+2 - log_k 10.21 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3 Methylamine = Cu(Methylamine)3+2 + log_k 10.21 + delta_h 0 kJ + -gamma 0 0 # Id: 2319583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Methylamine = Cu(Methylamine)4+2 - log_k 12.08 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4 Methylamine = Cu(Methylamine)4+2 + log_k 12.08 + delta_h 0 kJ + -gamma 0 0 # Id: 2319584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Methylamine = Ag(Methylamine)+ - log_k 3.07 - delta_h -12.552 kJ - -gamma 0 0 + log_k 3.07 + delta_h -12.552 kJ + -gamma 0 0 # Id: 209581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Methylamine = Ag(Methylamine)2+ - log_k 6.89 - delta_h -48.9528 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Methylamine = Ag(Methylamine)2+ + log_k 6.89 + delta_h -48.9528 kJ + -gamma 0 0 # Id: 209582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Methylamine = Ni(Methylamine)+2 - log_k 2.23 - delta_h 0 kJ - -gamma 0 0 + log_k 2.23 + delta_h 0 kJ + -gamma 0 0 # Id: 5409581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Dimethylamine = H(Dimethylamine)+ - log_k 10.774 - delta_h -50.208 kJ - -gamma 0 0 + log_k 10.774 + delta_h -50.208 kJ + -gamma 0 0 # Id: 3309591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+ - log_k 5.37 - delta_h -40.5848 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Dimethylamine = Ag(Dimethylamine)2+ + log_k 5.37 + delta_h -40.5848 kJ + -gamma 0 0 # Id: 209591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 - log_k 1.47 - delta_h 0 kJ - -gamma 0 0 + log_k 1.47 + delta_h 0 kJ + -gamma 0 0 # Id: 5409591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Hexylamine = H(Hexylamine)+ - log_k 10.63 - delta_h -58.576 kJ - -gamma 0 0 + log_k 10.63 + delta_h -58.576 kJ + -gamma 0 0 # Id: 3309611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Hexylamine = Ag(Hexylamine)+ - log_k 3.54 - delta_h -25.104 kJ - -gamma 0 0 + log_k 3.54 + delta_h -25.104 kJ + -gamma 0 0 # Id: 209611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Hexylamine = Ag(Hexylamine)2+ - log_k 7.55 - delta_h -53.1368 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Hexylamine = Ag(Hexylamine)2+ + log_k 7.55 + delta_h -53.1368 kJ + -gamma 0 0 # Id: 209612 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Ethylenediamine = H(Ethylenediamine)+ - log_k 9.928 - delta_h -49.7896 kJ - -gamma 0 0 + log_k 9.928 + delta_h -49.7896 kJ + -gamma 0 0 # Id: 3309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Ethylenediamine = H2(Ethylenediamine)+2 - log_k 16.776 - delta_h -95.3952 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Ethylenediamine = H2(Ethylenediamine)+2 + log_k 16.776 + delta_h -95.3952 kJ + -gamma 0 0 # Id: 3309632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 - log_k 5.04 - delta_h 0 kJ - -gamma 0 0 + log_k 5.04 + delta_h 0 kJ + -gamma 0 0 # Id: 6009631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2 - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2 Ethylenediamine = Pb(Ethylenediamine)2+2 + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 # Id: 6009632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 - log_k 5.66 - delta_h -29.288 kJ - -gamma 0 0 + log_k 5.66 + delta_h -29.288 kJ + -gamma 0 0 # Id: 9509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2 - log_k 10.6 - delta_h -48.116 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Ethylenediamine = Zn(Ethylenediamine)2+2 + log_k 10.6 + delta_h -48.116 kJ + -gamma 0 0 # Id: 9509632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2 - log_k 13.9 - delta_h -71.5464 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3 Ethylenediamine = Zn(Ethylenediamine)3+2 + log_k 13.9 + delta_h -71.5464 kJ + -gamma 0 0 # Id: 9509633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 - log_k 5.41 - delta_h -28.4512 kJ - -gamma 0 0 + log_k 5.41 + delta_h -28.4512 kJ + -gamma 0 0 # Id: 1609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2 - log_k 9.9 - delta_h -55.6472 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Ethylenediamine = Cd(Ethylenediamine)2+2 + log_k 9.9 + delta_h -55.6472 kJ + -gamma 0 0 # Id: 1609632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2 - log_k 11.6 - delta_h -82.4248 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3 Ethylenediamine = Cd(Ethylenediamine)3+2 + log_k 11.6 + delta_h -82.4248 kJ + -gamma 0 0 # Id: 1609633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O - log_k 20.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Ethylenediamine + 2 H+ = Hg(Ethylenediamine)+2 + 2 H2O + log_k 20.4 + delta_h 0 kJ + -gamma 0 0 # Id: 3619631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O - log_k 29.3 - delta_h -173.218 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Ethylenediamine + 2 H+ = Hg(Ethylenediamine)2+2 + 2 H2O + log_k 29.3 + delta_h -173.218 kJ + -gamma 0 0 # Id: 3619632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Ethylenediamine + 3 H+ = HgH(Ethylenediamine)2+3 + 2 H2O + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 # Id: 3619633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+ - log_k 11.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2 Ethylenediamine = Cu(Ethylenediamine)2+ + log_k 11.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 - log_k 10.5 - delta_h -52.7184 kJ - -gamma 0 0 + log_k 10.5 + delta_h -52.7184 kJ + -gamma 0 0 # Id: 2319631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2 - log_k 19.6 - delta_h -105.437 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Ethylenediamine = Cu(Ethylenediamine)2+2 + log_k 19.6 + delta_h -105.437 kJ + -gamma 0 0 # Id: 2319632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ - log_k 4.6 - delta_h -48.9528 kJ - -gamma 0 0 + log_k 4.6 + delta_h -48.9528 kJ + -gamma 0 0 # Id: 209631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+ - log_k 7.5 - delta_h -52.3 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Ethylenediamine = Ag(Ethylenediamine)2+ + log_k 7.5 + delta_h -52.3 kJ + -gamma 0 0 # Id: 209632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 - log_k 11.99 - delta_h -75.312 kJ - -gamma 0 0 + log_k 11.99 + delta_h -75.312 kJ + -gamma 0 0 # Id: 209633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 # Id: 209634 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2 - log_k 12.7 - delta_h -97.0688 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Ag+ + 2 Ethylenediamine = Ag2(Ethylenediamine)2+2 + log_k 12.7 + delta_h -97.0688 kJ + -gamma 0 0 # Id: 209635 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3 - log_k 24 - delta_h -150.206 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Ethylenediamine + 2 H+ = Ag(HEthylenediamine)2+3 + log_k 24 + delta_h -150.206 kJ + -gamma 0 0 # Id: 209636 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 - log_k 8.4 - delta_h -47.6976 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 + log_k 8.4 + delta_h -47.6976 kJ + -gamma 0 0 # Id: 209637 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 - log_k 7.32 - delta_h -37.656 kJ - -gamma 0 0 + log_k 7.32 + delta_h -37.656 kJ + -gamma 0 0 # Id: 5409631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2 - log_k 13.5 - delta_h -76.5672 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Ethylenediamine = Ni(Ethylenediamine)2+2 + log_k 13.5 + delta_h -76.5672 kJ + -gamma 0 0 # Id: 5409632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2 - log_k 17.6 - delta_h -117.152 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3 Ethylenediamine = Ni(Ethylenediamine)3+2 + log_k 17.6 + delta_h -117.152 kJ + -gamma 0 0 # Id: 5409633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 - log_k 5.5 - delta_h -28 kJ - -gamma 0 0 + log_k 5.5 + delta_h -28 kJ + -gamma 0 0 # Id: 2009631 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2 - log_k 10.1 - delta_h -58.5 kJ - -gamma 0 0 +Co+2 + 2 Ethylenediamine = Co(Ethylenediamine)2+2 + log_k 10.1 + delta_h -58.5 kJ + -gamma 0 0 # Id: 2009632 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2 - log_k 13.2 - delta_h -92.8 kJ - -gamma 0 0 +Co+2 + 3 Ethylenediamine = Co(Ethylenediamine)3+2 + log_k 13.2 + delta_h -92.8 kJ + -gamma 0 0 # Id: 2009633 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3 - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 +Co+3 + 2 Ethylenediamine = Co(Ethylenediamine)2+3 + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2019631 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 -Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3 - log_k 48.69 - delta_h 0 kJ - -gamma 0 0 +Co+3 + 3 Ethylenediamine = Co(Ethylenediamine)3+3 + log_k 48.69 + delta_h 0 kJ + -gamma 0 0 # Id: 2019632 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.50 30.0 Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 # Id: 2809631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2 - log_k 7.73 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2 Ethylenediamine = Fe(Ethylenediamine)2+2 + log_k 7.73 + delta_h 0 kJ + -gamma 0 0 # Id: 2809632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2 - log_k 10.17 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 3 Ethylenediamine = Fe(Ethylenediamine)3+2 + log_k 10.17 + delta_h 0 kJ + -gamma 0 0 # Id: 2809633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 - log_k 2.74 - delta_h -11.7152 kJ - -gamma 0 0 + log_k 2.74 + delta_h -11.7152 kJ + -gamma 0 0 # Id: 4709631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2 - log_k 4.8 - delta_h -25.104 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2 Ethylenediamine = Mn(Ethylenediamine)2+2 + log_k 4.8 + delta_h -25.104 kJ + -gamma 0 0 # Id: 4709632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O - log_k 22.57 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 2 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)2+3 + 2 H2O + log_k 22.57 + delta_h 0 kJ + -gamma 0 0 # Id: 2119631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O - log_k 29 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 3 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)3+3 + 2 H2O + log_k 29 + delta_h 0 kJ + -gamma 0 0 # Id: 2119632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 - log_k 0.37 - delta_h 0 kJ - -gamma 0 0 + log_k 0.37 + delta_h 0 kJ + -gamma 0 0 # Id: 4609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 - log_k 0.11 - delta_h 0 kJ - -gamma 0 0 + log_k 0.11 + delta_h 0 kJ + -gamma 0 0 # Id: 1509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Propylamine = H(Propylamine)+ - log_k 10.566 - delta_h -57.53 kJ - -gamma 0 0 + log_k 10.566 + delta_h -57.53 kJ + -gamma 0 0 # Id: 3309641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Propylamine = Zn(Propylamine)+2 - log_k 2.42 - delta_h 0 kJ - -gamma 0 0 + log_k 2.42 + delta_h 0 kJ + -gamma 0 0 # Id: 9509641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Propylamine = Zn(Propylamine)2+2 - log_k 4.85 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2 Propylamine = Zn(Propylamine)2+2 + log_k 4.85 + delta_h 0 kJ + -gamma 0 0 # Id: 9509642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Propylamine = Zn(Propylamine)3+2 - log_k 7.38 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3 Propylamine = Zn(Propylamine)3+2 + log_k 7.38 + delta_h 0 kJ + -gamma 0 0 # Id: 9509643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Propylamine = Zn(Propylamine)4+2 - log_k 9.49 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4 Propylamine = Zn(Propylamine)4+2 + log_k 9.49 + delta_h 0 kJ + -gamma 0 0 # Id: 9509644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Propylamine = Cd(Propylamine)+2 - log_k 2.62 - delta_h 0 kJ - -gamma 0 0 + log_k 2.62 + delta_h 0 kJ + -gamma 0 0 # Id: 1609641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Propylamine = Cd(Propylamine)2+2 - log_k 4.64 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Propylamine = Cd(Propylamine)2+2 + log_k 4.64 + delta_h 0 kJ + -gamma 0 0 # Id: 1609642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Propylamine = Cd(Propylamine)3+2 - log_k 6.03 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Propylamine = Cd(Propylamine)3+2 + log_k 6.03 + delta_h 0 kJ + -gamma 0 0 # Id: 1609643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ag+ + Propylamine = Ag(Propylamine)+ - log_k 3.45 - delta_h -12.552 kJ - -gamma 0 0 + log_k 3.45 + delta_h -12.552 kJ + -gamma 0 0 # Id: 209641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Propylamine = Ag(Propylamine)2+ - log_k 7.44 - delta_h -53.1368 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Propylamine = Ag(Propylamine)2+ + log_k 7.44 + delta_h -53.1368 kJ + -gamma 0 0 # Id: 209642 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Propylamine = Ni(Propylamine)+2 - log_k 2.81 - delta_h 0 kJ - -gamma 0 0 + log_k 2.81 + delta_h 0 kJ + -gamma 0 0 # Id: 5409641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Propylamine = Ni(Propylamine)2+2 - log_k 5.02 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2 Propylamine = Ni(Propylamine)2+2 + log_k 5.02 + delta_h 0 kJ + -gamma 0 0 # Id: 5409642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Propylamine = Ni(Propylamine)3+2 - log_k 6.79 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3 Propylamine = Ni(Propylamine)3+2 + log_k 6.79 + delta_h 0 kJ + -gamma 0 0 # Id: 5409643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Propylamine = Ni(Propylamine)4+2 - log_k 8.31 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4 Propylamine = Ni(Propylamine)4+2 + log_k 8.31 + delta_h 0 kJ + -gamma 0 0 # Id: 5409644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Isopropylamine = H(Isopropylamine)+ - log_k 10.67 - delta_h -58.3668 kJ - -gamma 0 0 + log_k 10.67 + delta_h -58.3668 kJ + -gamma 0 0 # Id: 3309651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 - log_k 2.37 - delta_h 0 kJ - -gamma 0 0 + log_k 2.37 + delta_h 0 kJ + -gamma 0 0 # Id: 9509651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2 - log_k 4.67 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2 Isopropylamine = Zn(Isopropylamine)2+2 + log_k 4.67 + delta_h 0 kJ + -gamma 0 0 # Id: 9509652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2 - log_k 7.14 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3 Isopropylamine = Zn(Isopropylamine)3+2 + log_k 7.14 + delta_h 0 kJ + -gamma 0 0 # Id: 9509653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2 - log_k 9.44 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4 Isopropylamine = Zn(Isopropylamine)4+2 + log_k 9.44 + delta_h 0 kJ + -gamma 0 0 # Id: 9509654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 # Id: 1609651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2 - log_k 4.57 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Isopropylamine = Cd(Isopropylamine)2+2 + log_k 4.57 + delta_h 0 kJ + -gamma 0 0 # Id: 1609652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2 - log_k 6.07 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Isopropylamine = Cd(Isopropylamine)3+2 + log_k 6.07 + delta_h 0 kJ + -gamma 0 0 # Id: 1609653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4 Isopropylamine = Cd(Isopropylamine)4+2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 # Id: 1609654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O - log_k 14.85 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Isopropylamine + 2 H+ = Hg(Isopropylamine)+2 + 2 H2O + log_k 14.85 + delta_h 0 kJ + -gamma 0 0 # Id: 3619651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O - log_k 24.37 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Isopropylamine + 2 H+ = Hg(Isopropylamine)2+2 + 2 H2O + log_k 24.37 + delta_h 0 kJ + -gamma 0 0 # Id: 3619652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Isopropylamine = Ag(Isopropylamine)+ - log_k 3.67 - delta_h -23.8488 kJ - -gamma 0 0 + log_k 3.67 + delta_h -23.8488 kJ + -gamma 0 0 # Id: 209651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+ - log_k 7.77 - delta_h -59.8312 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Isopropylamine = Ag(Isopropylamine)2+ + log_k 7.77 + delta_h -59.8312 kJ + -gamma 0 0 # Id: 209652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 - log_k 2.71 - delta_h 0 kJ - -gamma 0 0 + log_k 2.71 + delta_h 0 kJ + -gamma 0 0 # Id: 5409651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2 Isopropylamine = Ni(Isopropylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 # Id: 5409652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2 - log_k 6.57 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3 Isopropylamine = Ni(Isopropylamine)3+2 + log_k 6.57 + delta_h 0 kJ + -gamma 0 0 # Id: 5409653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2 - log_k 7.83 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4 Isopropylamine = Ni(Isopropylamine)4+2 + log_k 7.83 + delta_h 0 kJ + -gamma 0 0 # Id: 5409654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2 - log_k 8.43 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5 Isopropylamine = Ni(Isopropylamine)5+2 + log_k 8.43 + delta_h 0 kJ + -gamma 0 0 # Id: 5409655 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Trimethylamine = H(Trimethylamine)+ - log_k 9.8 - delta_h -36.8192 kJ - -gamma 0 0 + log_k 9.8 + delta_h -36.8192 kJ + -gamma 0 0 # Id: 3309661 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Trimethylamine = Ag(Trimethylamine)+ - log_k 1.701 - delta_h 0 kJ - -gamma 0 0 + log_k 1.701 + delta_h 0 kJ + -gamma 0 0 # Id: 209661 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Citrate-3 = H(Citrate)-2 - log_k 6.396 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 6.396 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 3309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Citrate-3 = H2(Citrate)- - log_k 11.157 - delta_h 1.297 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Citrate-3 = H2(Citrate)- + log_k 11.157 + delta_h 1.297 kJ + -gamma 0 0 # Id: 3309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Citrate-3 = H3(Citrate) - log_k 14.285 - delta_h -2.7614 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3 H+ + Citrate-3 = H3(Citrate) + log_k 14.285 + delta_h -2.7614 kJ + -gamma 0 0 # Id: 3309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Citrate-3 = Pb(Citrate)- - log_k 7.27 - delta_h 0 kJ - -gamma 0 0 + log_k 7.27 + delta_h 0 kJ + -gamma 0 0 # Id: 6009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Citrate-3 = Pb(Citrate)2-4 - log_k 6.53 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2 Citrate-3 = Pb(Citrate)2-4 + log_k 6.53 + delta_h 0 kJ + -gamma 0 0 # Id: 6009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Citrate-3 = Al(Citrate) - log_k 9.97 - delta_h 0 kJ - -gamma 0 0 + log_k 9.97 + delta_h 0 kJ + -gamma 0 0 # Id: 309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Citrate-3 = Al(Citrate)2-3 - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2 Citrate-3 = Al(Citrate)2-3 + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 # Id: 309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Citrate-3 + H+ = AlH(Citrate)+ - log_k 12.85 - delta_h 0 kJ - -gamma 0 0 + log_k 12.85 + delta_h 0 kJ + -gamma 0 0 # Id: 309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Citrate-3 = Tl(Citrate)-2 - log_k 1.48 - delta_h 0 kJ - -gamma 0 0 + log_k 1.48 + delta_h 0 kJ + -gamma 0 0 # Id: 8709671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 = Zn(Citrate)- - log_k 6.21 - delta_h 8.368 kJ - -gamma 0 0 + log_k 6.21 + delta_h 8.368 kJ + -gamma 0 0 # Id: 9509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Citrate-3 = Zn(Citrate)2-4 - log_k 7.4 - delta_h 25.104 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Citrate-3 = Zn(Citrate)2-4 + log_k 7.4 + delta_h 25.104 kJ + -gamma 0 0 # Id: 9509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 + H+ = ZnH(Citrate) - log_k 10.2 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 10.2 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 9509673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+ - log_k 12.84 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + 2 H+ = ZnH2(Citrate)+ + log_k 12.84 + delta_h 0 kJ + -gamma 0 0 # Id: 9509674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Citrate-3 = Cd(Citrate)- - log_k 4.98 - delta_h 8.368 kJ - -gamma 0 0 + log_k 4.98 + delta_h 8.368 kJ + -gamma 0 0 # Id: 1609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Citrate-3 + H+ = CdH(Citrate) - log_k 9.44 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 9.44 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 1609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+ - log_k 12.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + 2 H+ = CdH2(Citrate)+ + log_k 12.9 + delta_h 0 kJ + -gamma 0 0 # Id: 1609673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Citrate-3 = Cd(Citrate)2-4 - log_k 5.9 - delta_h 20.92 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Citrate-3 = Cd(Citrate)2-4 + log_k 5.9 + delta_h 20.92 kJ + -gamma 0 0 # Id: 1609674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O - log_k 18.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Citrate-3 + 2 H+ = Hg(Citrate)- + 2 H2O + log_k 18.3 + delta_h 0 kJ + -gamma 0 0 # Id: 3619671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Citrate-3 = Cu(Citrate)- - log_k 7.57 - delta_h 0 kJ - -gamma 0 0 + log_k 7.57 + delta_h 0 kJ + -gamma 0 0 # Id: 2319671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+2 + 2Citrate-3 = Cu(Citrate)2-4 - log_k 8.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + 2 Citrate-3 = Cu(Citrate)2-4 + log_k 8.9 + delta_h 0 kJ + -gamma 0 0 # Id: 2319672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + Citrate-3 + H+ = CuH(Citrate) - log_k 10.87 - delta_h 11.7152 kJ - -gamma 0 0 + log_k 10.87 + delta_h 11.7152 kJ + -gamma 0 0 # Id: 2319673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 + 2 H+ = CuH2(Citrate)+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 # Id: 2319674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2 - log_k 16.9 - delta_h 41.84 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2 Cu+2 + 2 Citrate-3 = Cu2(Citrate)2-2 + log_k 16.9 + delta_h 41.84 kJ + -gamma 0 0 # Id: 2319675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 = Ni(Citrate)- - log_k 6.59 - delta_h 16.736 kJ - -gamma 0 0 + log_k 6.59 + delta_h 16.736 kJ + -gamma 0 0 # Id: 5409671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 + H+ = NiH(Citrate) - log_k 10.5 - delta_h 15.8992 kJ - -gamma 0 0 + log_k 10.5 + delta_h 15.8992 kJ + -gamma 0 0 # Id: 5409672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+ - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + 2 H+ = NiH2(Citrate)+ + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 # Id: 5409673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Citrate-3 = Ni(Citrate)2-4 - log_k 8.77 - delta_h 12.552 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Citrate-3 = Ni(Citrate)2-4 + log_k 8.77 + delta_h 12.552 kJ + -gamma 0 0 # Id: 5409674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3 - log_k 14.9 - delta_h 32.6352 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Citrate-3 + H+ = NiH(Citrate)2-3 + log_k 14.9 + delta_h 32.6352 kJ + -gamma 0 0 # Id: 5409675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Citrate-3 = Co(Citrate)- - log_k 6.1867 - delta_h 0 kJ - -gamma 0 0 + log_k 6.1867 + delta_h 0 kJ + -gamma 0 0 # Id: 2009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Co+2 + H+ + Citrate-3 = CoHCitrate - log_k 10.4438 - delta_h 0 kJ - -gamma 0 0 + log_k 10.4438 + delta_h 0 kJ + -gamma 0 0 # Id: 2009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Co+2 + 2H+ + Citrate-3 = CoH2Citrate+ - log_k 12.7859 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 H+ + Citrate-3 = CoH2Citrate+ + log_k 12.7859 + delta_h 0 kJ + -gamma 0 0 # Id: 2009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Fe+2 + Citrate-3 = Fe(Citrate)- - log_k 6.1 - delta_h 0 kJ - -gamma 0 0 + log_k 6.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2809671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Citrate-3 + H+ = FeH(Citrate) - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2809672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Citrate-3 = Fe(Citrate) - log_k 13.1 - delta_h 0 kJ - -gamma 0 0 + log_k 13.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2819671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ - log_k 14.4 - delta_h 0 kJ - -gamma 0 0 + log_k 14.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2819672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Citrate-3 = Mn(Citrate)- - log_k 4.28 - delta_h 0 kJ - -gamma 0 0 + log_k 4.28 + delta_h 0 kJ + -gamma 0 0 # Id: 4709671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + Citrate-3 + H+ = MnH(Citrate) - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 # Id: 4709672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Citrate-3 = Be(Citrate)- - log_k 5.534 - delta_h 0 kJ - -gamma 0 0 + log_k 5.534 + delta_h 0 kJ + -gamma 0 0 # Id: 1109671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 Be+2 + H+ + Citrate-3 = BeH(Citrate) - log_k 9.442 - delta_h 0 kJ - -gamma 0 0 + log_k 9.442 + delta_h 0 kJ + -gamma 0 0 # Id: 1109672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 Ca+2 + Citrate-3 = Ca(Citrate)- - log_k 4.87 - delta_h -8.368 kJ - -gamma 0 0 + log_k 4.87 + delta_h -8.368 kJ + -gamma 0 0 # Id: 1509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Citrate-3 + H+ = CaH(Citrate) - log_k 9.26 - delta_h -0.8368 kJ - -gamma 0 0 + log_k 9.26 + delta_h -0.8368 kJ + -gamma 0 0 # Id: 1509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+ - log_k 12.257 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + 2 H+ = CaH2(Citrate)+ + log_k 12.257 + delta_h 0 kJ + -gamma 0 0 # Id: 1509673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Citrate-3 = Mg(Citrate)- - log_k 4.89 - delta_h 8.368 kJ - -gamma 0 0 + log_k 4.89 + delta_h 8.368 kJ + -gamma 0 0 # Id: 4609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Citrate-3 + H+ = MgH(Citrate) - log_k 8.91 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 8.91 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 4609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+ - log_k 12.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + 2 H+ = MgH2(Citrate)+ + log_k 12.2 + delta_h 0 kJ + -gamma 0 0 # Id: 4609673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Sr+2 + Citrate-3 = Sr(Citrate)- - log_k 4.3367 - delta_h 0 kJ - -gamma 0 0 + log_k 4.3367 + delta_h 0 kJ + -gamma 0 0 # Id: 8009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Sr+2 + H+ + Citrate-3 = SrH(Citrate) - log_k 8.9738 - delta_h 0 kJ - -gamma 0 0 + log_k 8.9738 + delta_h 0 kJ + -gamma 0 0 # Id: 8009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+ - log_k 12.4859 - delta_h 0 kJ - -gamma 0 0 +Sr+2 + 2 H+ + Citrate-3 = SrH2(Citrate)+ + log_k 12.4859 + delta_h 0 kJ + -gamma 0 0 # Id: 8009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Citrate-3 = Ba(Citrate)- - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 # Id: 1009671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Citrate-3 + H+ = BaH(Citrate) - log_k 8.74 - delta_h 0 kJ - -gamma 0 0 + log_k 8.74 + delta_h 0 kJ + -gamma 0 0 # Id: 1009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+ - log_k 12.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + 2 H+ = BaH2(Citrate)+ + log_k 12.3 + delta_h 0 kJ + -gamma 0 0 # Id: 1009673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Citrate-3 = Na(Citrate)-2 - log_k 1.03 - delta_h -2.8033 kJ - -gamma 0 0 + log_k 1.03 + delta_h -2.8033 kJ + -gamma 0 0 # Id: 5009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Na+ + Citrate-3 = Na2(Citrate)- - log_k 1.5 - delta_h -5.1045 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2 Na+ + Citrate-3 = Na2(Citrate)- + log_k 1.5 + delta_h -5.1045 kJ + -gamma 0 0 # Id: 5009672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Na+ + Citrate-3 + H+ = NaH(Citrate)- - log_k 6.45 - delta_h -3.5982 kJ - -gamma 0 0 + log_k 6.45 + delta_h -3.5982 kJ + -gamma 0 0 # Id: 5009673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: K+ + Citrate-3 = K(Citrate)-2 - log_k 1.1 - delta_h 5.4392 kJ - -gamma 0 0 + log_k 1.1 + delta_h 5.4392 kJ + -gamma 0 0 # Id: 4109671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Nta-3 = H(Nta)-2 - log_k 10.278 - delta_h -18.828 kJ - -gamma 0 0 + log_k 10.278 + delta_h -18.828 kJ + -gamma 0 0 # Id: 3309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Nta-3 = H2(Nta)- - log_k 13.22 - delta_h -17.9912 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Nta-3 = H2(Nta)- + log_k 13.22 + delta_h -17.9912 kJ + -gamma 0 0 # Id: 3309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Nta-3 = H3(Nta) - log_k 15.22 - delta_h -16.3176 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3 H+ + Nta-3 = H3(Nta) + log_k 15.22 + delta_h -16.3176 kJ + -gamma 0 0 # Id: 3309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -4H+ + Nta-3 = H4(Nta)+ - log_k 16.22 - delta_h -16.3176 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4 H+ + Nta-3 = H4(Nta)+ + log_k 16.22 + delta_h -16.3176 kJ + -gamma 0 0 # Id: 3309684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Nta-3 = Pb(Nta)- - log_k 12.7 - delta_h -15.8992 kJ - -gamma 0 0 + log_k 12.7 + delta_h -15.8992 kJ + -gamma 0 0 # Id: 6009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Nta-3 + H+ = PbH(Nta) - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 # Id: 6009682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 = Al(Nta) - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 # Id: 309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 + H+ = AlH(Nta)+ - log_k 15.2 - delta_h 0 kJ - -gamma 0 0 + log_k 15.2 + delta_h 0 kJ + -gamma 0 0 # Id: 309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ - log_k 8 - delta_h 0 kJ - -gamma 0 0 + log_k 8 + delta_h 0 kJ + -gamma 0 0 # Id: 309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Nta-3 = Tl(Nta)-2 - log_k 5.39 - delta_h 0 kJ - -gamma 0 0 + log_k 5.39 + delta_h 0 kJ + -gamma 0 0 # Id: 8709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Nta-3 = Zn(Nta)- - log_k 11.95 - delta_h -3.7656 kJ - -gamma 0 0 + log_k 11.95 + delta_h -3.7656 kJ + -gamma 0 0 # Id: 9509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Nta-3 = Zn(Nta)2-4 - log_k 14.88 - delta_h -15.0624 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Nta-3 = Zn(Nta)2-4 + log_k 14.88 + delta_h -15.0624 kJ + -gamma 0 0 # Id: 9509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ - log_k 1.46 - delta_h 46.4424 kJ - -gamma 0 0 + log_k 1.46 + delta_h 46.4424 kJ + -gamma 0 0 # Id: 9509683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Nta-3 = Cd(Nta)- - log_k 11.07 - delta_h -16.736 kJ - -gamma 0 0 + log_k 11.07 + delta_h -16.736 kJ + -gamma 0 0 # Id: 1609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Nta-3 = Cd(Nta)2-4 - log_k 15.03 - delta_h -38.0744 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Nta-3 = Cd(Nta)2-4 + log_k 15.03 + delta_h -38.0744 kJ + -gamma 0 0 # Id: 1609682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ - log_k -0.61 - delta_h 29.288 kJ - -gamma 0 0 + log_k -0.61 + delta_h 29.288 kJ + -gamma 0 0 # Id: 1609683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O - log_k 21.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Nta-3 + 2 H+ = Hg(Nta)- + 2 H2O + log_k 21.7 + delta_h 0 kJ + -gamma 0 0 # Id: 3619681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 = Cu(Nta)- - log_k 14.4 - delta_h -7.9496 kJ - -gamma 0 0 + log_k 14.4 + delta_h -7.9496 kJ + -gamma 0 0 # Id: 2319681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Nta-3 = Cu(Nta)2-4 - log_k 18.1 - delta_h -37.2376 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Nta-3 = Cu(Nta)2-4 + log_k 18.1 + delta_h -37.2376 kJ + -gamma 0 0 # Id: 2319682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 + H+ = CuH(Nta) - log_k 16.2 - delta_h 0 kJ - -gamma 0 0 + log_k 16.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2319683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ - log_k 4.8 - delta_h 25.5224 kJ - -gamma 0 0 + log_k 4.8 + delta_h 25.5224 kJ + -gamma 0 0 # Id: 2319684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Nta-3 = Ag(Nta)-2 - log_k 6 - delta_h -26.3592 kJ - -gamma 0 0 + log_k 6 + delta_h -26.3592 kJ + -gamma 0 0 # Id: 209681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Nta-3 = Ni(Nta)- - log_k 12.79 - delta_h -10.0416 kJ - -gamma 0 0 + log_k 12.79 + delta_h -10.0416 kJ + -gamma 0 0 # Id: 5409681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Nta-3 = Ni(Nta)2-4 - log_k 16.96 - delta_h -32.6352 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Nta-3 = Ni(Nta)2-4 + log_k 16.96 + delta_h -32.6352 kJ + -gamma 0 0 # Id: 5409682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ - log_k 1.5 - delta_h 15.0624 kJ - -gamma 0 0 + log_k 1.5 + delta_h 15.0624 kJ + -gamma 0 0 # Id: 5409683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Nta-3 = Co(Nta)- - log_k 11.6667 - delta_h -0.4 kJ - -gamma 0 0 + log_k 11.6667 + delta_h -0.4 kJ + -gamma 0 0 # Id: 2009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + 2Nta-3 = Co(Nta)2-4 - log_k 14.9734 - delta_h -20 kJ - -gamma 0 0 +Co+2 + 2 Nta-3 = Co(Nta)2-4 + log_k 14.9734 + delta_h -20 kJ + -gamma 0 0 # Id: 2009682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ - log_k 0.4378 - delta_h 45.6 kJ - -gamma 0 0 + log_k 0.4378 + delta_h 45.6 kJ + -gamma 0 0 # Id: 2009683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Fe+2 + Nta-3 = Fe(Nta)- - log_k 10.19 - delta_h 0 kJ - -gamma 0 0 + log_k 10.19 + delta_h 0 kJ + -gamma 0 0 # Id: 2809681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Nta-3 = Fe(Nta)2-4 - log_k 12.62 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2 Nta-3 = Fe(Nta)2-4 + log_k 12.62 + delta_h 0 kJ + -gamma 0 0 # Id: 2809682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Nta-3 + H+ = FeH(Nta) - log_k 12.29 - delta_h 0 kJ - -gamma 0 0 + log_k 12.29 + delta_h 0 kJ + -gamma 0 0 # Id: 2809683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ - log_k -1.06 - delta_h 0 kJ - -gamma 0 0 + log_k -1.06 + delta_h 0 kJ + -gamma 0 0 # Id: 2809684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Nta-3 = Fe(Nta) - log_k 17.8 - delta_h 13.3888 kJ - -gamma 0 0 + log_k 17.8 + delta_h 13.3888 kJ + -gamma 0 0 # Id: 2819681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + 2Nta-3 = Fe(Nta)2-3 - log_k 25.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2 Nta-3 = Fe(Nta)2-3 + log_k 25.9 + delta_h 0 kJ + -gamma 0 0 # Id: 2819682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 # Id: 2819683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Nta-3 = Mn(Nta)- - log_k 8.573 - delta_h 5.8576 kJ - -gamma 0 0 + log_k 8.573 + delta_h 5.8576 kJ + -gamma 0 0 # Id: 4709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Nta-3 = Mn(Nta)2-4 - log_k 11.58 - delta_h -17.1544 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2 Nta-3 = Mn(Nta)2-4 + log_k 11.58 + delta_h -17.1544 kJ + -gamma 0 0 # Id: 4709682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Nta-3 + 2 H+ = Cr(Nta) + 2 H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2119681 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O - log_k 29.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2 Nta-3 + 2 H+ = Cr(Nta)2-3 + 2 H2O + log_k 29.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2119682 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O - log_k 19.5434 - delta_h -69 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +MoO4-2 + 2 H+ + Nta-3 = MoO3(Nta)-3 + H2O + log_k 19.5434 + delta_h -69 kJ + -gamma 0 0 # Id: 4809681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O - log_k 23.3954 - delta_h -71 kJ - -gamma 0 0 +MoO4-2 + 3 H+ + Nta-3 = MoO3H(Nta)-2 + H2O + log_k 23.3954 + delta_h -71 kJ + -gamma 0 0 # Id: 4809682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 -MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O - log_k 25.3534 - delta_h -71 kJ - -gamma 0 0 +MoO4-2 + 4 H+ + Nta-3 = MoO3H2(Nta)- + H2O + log_k 25.3534 + delta_h -71 kJ + -gamma 0 0 # Id: 4809683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 Be+2 + Nta-3 = Be(Nta)- - log_k 9.0767 - delta_h 25 kJ - -gamma 0 0 + log_k 9.0767 + delta_h 25 kJ + -gamma 0 0 # Id: 1109681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Mg+2 + Nta-3 = Mg(Nta)- - log_k 6.5 - delta_h 17.9912 kJ - -gamma 0 0 + log_k 6.5 + delta_h 17.9912 kJ + -gamma 0 0 # Id: 4609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Nta-3 = Ca(Nta)- - log_k 7.608 - delta_h -5.6902 kJ - -gamma 0 0 + log_k 7.608 + delta_h -5.6902 kJ + -gamma 0 0 # Id: 1509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + 2Nta-3 = Ca(Nta)2-4 - log_k 8.81 - delta_h -32.6352 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + 2 Nta-3 = Ca(Nta)2-4 + log_k 8.81 + delta_h -32.6352 kJ + -gamma 0 0 # Id: 1509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Nta-3 = Sr(Nta)- - log_k 6.2767 - delta_h -2.2 kJ - -gamma 0 0 + log_k 6.2767 + delta_h -2.2 kJ + -gamma 0 0 # Id: 8009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Ba+2 + Nta-3 = Ba(Nta)- - log_k 5.875 - delta_h -6.025 kJ - -gamma 0 0 + log_k 5.875 + delta_h -6.025 kJ + -gamma 0 0 # Id: 1009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Edta-4 = H(Edta)-3 - log_k 10.948 - delta_h -23.4304 kJ - -gamma 0 0 + log_k 10.948 + delta_h -23.4304 kJ + -gamma 0 0 # Id: 3309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Edta-4 = H2(Edta)-2 - log_k 17.221 - delta_h -41.0032 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Edta-4 = H2(Edta)-2 + log_k 17.221 + delta_h -41.0032 kJ + -gamma 0 0 # Id: 3309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Edta-4 = H3(Edta)- - log_k 20.34 - delta_h -35.564 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3 H+ + Edta-4 = H3(Edta)- + log_k 20.34 + delta_h -35.564 kJ + -gamma 0 0 # Id: 3309693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -4H+ + Edta-4 = H4(Edta) - log_k 22.5 - delta_h -34.3088 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4 H+ + Edta-4 = H4(Edta) + log_k 22.5 + delta_h -34.3088 kJ + -gamma 0 0 # Id: 3309694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -5H+ + Edta-4 = H5(Edta)+ - log_k 24 - delta_h -32.2168 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +5 H+ + Edta-4 = H5(Edta)+ + log_k 24 + delta_h -32.2168 kJ + -gamma 0 0 # Id: 3309695 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O - log_k 27.026 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2 H+ + Edta-4 = Sn(Edta)-2 + 2 H2O + log_k 27.026 + delta_h 0 kJ + -gamma 0 0 # Id: 7909691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 -Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O - log_k 29.934 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 3 H+ + Edta-4 = SnH(Edta)- + 2 H2O + log_k 29.934 + delta_h 0 kJ + -gamma 0 0 # Id: 7909692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 -Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O - log_k 31.638 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 4 H+ + Edta-4 = SnH2(Edta) + 2 H2O + log_k 31.638 + delta_h 0 kJ + -gamma 0 0 # Id: 7909693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 Pb+2 + Edta-4 = Pb(Edta)-2 - log_k 19.8 - delta_h -54.8104 kJ - -gamma 0 0 + log_k 19.8 + delta_h -54.8104 kJ + -gamma 0 0 # Id: 6009691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Edta-4 + H+ = PbH(Edta)- - log_k 23 - delta_h 0 kJ - -gamma 0 0 + log_k 23 + delta_h 0 kJ + -gamma 0 0 # Id: 6009692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Edta-4 + 2H+ = PbH2(Edta) - log_k 24.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + 2 H+ = PbH2(Edta) + log_k 24.9 + delta_h 0 kJ + -gamma 0 0 # Id: 6009693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 = Al(Edta)- - log_k 19.1 - delta_h 52.7184 kJ - -gamma 0 0 + log_k 19.1 + delta_h 52.7184 kJ + -gamma 0 0 # Id: 309690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 + H+ = AlH(Edta) - log_k 21.8 - delta_h 36.4008 kJ - -gamma 0 0 + log_k 21.8 + delta_h 36.4008 kJ + -gamma 0 0 # Id: 309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ - log_k 12.8 - delta_h 73.6384 kJ - -gamma 0 0 + log_k 12.8 + delta_h 73.6384 kJ + -gamma 0 0 # Id: 309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Edta-4 = Tl(Edta)-3 - log_k 7.27 - delta_h -43.5136 kJ - -gamma 0 0 + log_k 7.27 + delta_h -43.5136 kJ + -gamma 0 0 # Id: 8709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Edta-4 + H+ = TlH(Edta)-2 - log_k 13.68 - delta_h 0 kJ - -gamma 0 0 + log_k 13.68 + delta_h 0 kJ + -gamma 0 0 # Id: 8709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 = Zn(Edta)-2 - log_k 18 - delta_h -19.2464 kJ - -gamma 0 0 + log_k 18 + delta_h -19.2464 kJ + -gamma 0 0 # Id: 9509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 + H+ = ZnH(Edta)- - log_k 21.4 - delta_h -28.4512 kJ - -gamma 0 0 + log_k 21.4 + delta_h -28.4512 kJ + -gamma 0 0 # Id: 9509692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ - log_k 5.8 - delta_h 0 kJ - -gamma 0 0 + log_k 5.8 + delta_h 0 kJ + -gamma 0 0 # Id: 9509693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Edta-4 = Cd(Edta)-2 - log_k 18.2 - delta_h -38.0744 kJ - -gamma 0 0 + log_k 18.2 + delta_h -38.0744 kJ + -gamma 0 0 # Id: 1609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Edta-4 + H+ = CdH(Edta)- - log_k 21.5 - delta_h -39.748 kJ - -gamma 0 0 + log_k 21.5 + delta_h -39.748 kJ + -gamma 0 0 # Id: 1609692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O - log_k 29.3 - delta_h -125.102 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 2 H+ = Hg(Edta)-2 + 2 H2O + log_k 29.3 + delta_h -125.102 kJ + -gamma 0 0 # Id: 3619691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O - log_k 32.9 - delta_h -128.449 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 3 H+ = HgH(Edta)- + 2 H2O + log_k 32.9 + delta_h -128.449 kJ + -gamma 0 0 # Id: 3619692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 = Cu(Edta)-2 - log_k 20.5 - delta_h -34.7272 kJ - -gamma 0 0 + log_k 20.5 + delta_h -34.7272 kJ + -gamma 0 0 # Id: 2319691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + H+ = CuH(Edta)- - log_k 24 - delta_h -43.0952 kJ - -gamma 0 0 + log_k 24 + delta_h -43.0952 kJ + -gamma 0 0 # Id: 2319692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 + 2H+ = CuH2(Edta) - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + 2 H+ = CuH2(Edta) + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2319693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2319694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Edta-4 = Ag(Edta)-3 - log_k 8.08 - delta_h -31.38 kJ - -gamma 0 0 + log_k 8.08 + delta_h -31.38 kJ + -gamma 0 0 # Id: 209691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Edta-4 + H+ = AgH(Edta)-2 - log_k 15.21 - delta_h 0 kJ - -gamma 0 0 + log_k 15.21 + delta_h 0 kJ + -gamma 0 0 # Id: 209693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + Edta-4 = Ni(Edta)-2 - log_k 20.1 - delta_h -30.9616 kJ - -gamma 0 0 + log_k 20.1 + delta_h -30.9616 kJ + -gamma 0 0 # Id: 5409691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Edta-4 + H+ = NiH(Edta)- - log_k 23.6 - delta_h -38.4928 kJ - -gamma 0 0 + log_k 23.6 + delta_h -38.4928 kJ + -gamma 0 0 # Id: 5409692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ - log_k 7.6 - delta_h 0 kJ - -gamma 0 0 + log_k 7.6 + delta_h 0 kJ + -gamma 0 0 # Id: 5409693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Edta-4 = Co(Edta)-2 - log_k 18.1657 - delta_h -15 kJ - -gamma 0 0 + log_k 18.1657 + delta_h -15 kJ + -gamma 0 0 # Id: 2009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Co+2 + Edta-4 + H+ = CoH(Edta)- - log_k 21.5946 - delta_h -22.9 kJ - -gamma 0 0 + log_k 21.5946 + delta_h -22.9 kJ + -gamma 0 0 # Id: 2009692 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + Edta-4 + 2H+ = CoH2(Edta) - log_k 23.4986 - delta_h 0 kJ - -gamma 0 0 +Co+2 + Edta-4 + 2 H+ = CoH2(Edta) + log_k 23.4986 + delta_h 0 kJ + -gamma 0 0 # Id: 2009693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 Co+3 + Edta-4 = Co(Edta)- - log_k 43.9735 - delta_h 0 kJ - -gamma 0 0 + log_k 43.9735 + delta_h 0 kJ + -gamma 0 0 # Id: 2019691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Co+3 + Edta-4 + H+ = CoH(Edta) - log_k 47.168 - delta_h 0 kJ - -gamma 0 0 + log_k 47.168 + delta_h 0 kJ + -gamma 0 0 # Id: 2019692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Fe+2 + Edta-4 = Fe(Edta)-2 - log_k 16 - delta_h -16.736 kJ - -gamma 0 0 + log_k 16 + delta_h -16.736 kJ + -gamma 0 0 # Id: 2809690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Edta-4 + H+ = FeH(Edta)- - log_k 19.06 - delta_h -27.6144 kJ - -gamma 0 0 + log_k 19.06 + delta_h -27.6144 kJ + -gamma 0 0 # Id: 2809691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2809692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+ - log_k -4 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+2 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4 + 2 H+ + log_k -4 + delta_h 0 kJ + -gamma 0 0 # Id: 2809693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Fe+3 + Edta-4 = Fe(Edta)- - log_k 27.7 - delta_h -11.2968 kJ - -gamma 0 0 + log_k 27.7 + delta_h -11.2968 kJ + -gamma 0 0 # Id: 2819690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + H+ = FeH(Edta) - log_k 29.2 - delta_h -11.7152 kJ - -gamma 0 0 + log_k 29.2 + delta_h -11.7152 kJ + -gamma 0 0 # Id: 2819691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ - log_k 19.9 - delta_h 0 kJ - -gamma 0 0 + log_k 19.9 + delta_h 0 kJ + -gamma 0 0 # Id: 2819692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+ - log_k 9.85 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3 + 2 H+ + log_k 9.85 + delta_h 0 kJ + -gamma 0 0 # Id: 2819693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + Edta-4 = Mn(Edta)-2 - log_k 15.6 - delta_h -19.2464 kJ - -gamma 0 0 + log_k 15.6 + delta_h -19.2464 kJ + -gamma 0 0 # Id: 4709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Edta-4 + H+ = MnH(Edta)- - log_k 19.1 - delta_h -24.2672 kJ - -gamma 0 0 + log_k 19.1 + delta_h -24.2672 kJ + -gamma 0 0 # Id: 4709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr+2 + Edta-4 = Cr(Edta)-2 - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2109691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr+2 + Edta-4 + H+ = CrH(Edta)- - log_k 19.1 - delta_h 0 kJ - -gamma 0 0 + log_k 19.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2109692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O - log_k 35.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 2 H+ = Cr(Edta)- + 2 H2O + log_k 35.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2119691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O - log_k 37.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 3 H+ = CrH(Edta) + 2 H2O + log_k 37.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2119692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O - log_k 27.7 - delta_h 0 kJ - -gamma 0 0 + log_k 27.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2119693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Edta-4 = Be(Edta)-2 - log_k 11.4157 - delta_h 41 kJ - -gamma 0 0 + log_k 11.4157 + delta_h 41 kJ + -gamma 0 0 # Id: 1109691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Mg+2 + Edta-4 = Mg(Edta)-2 - log_k 10.57 - delta_h 13.8072 kJ - -gamma 0 0 + log_k 10.57 + delta_h 13.8072 kJ + -gamma 0 0 # Id: 4609690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Edta-4 + H+ = MgH(Edta)- - log_k 14.97 - delta_h 0 kJ - -gamma 0 0 + log_k 14.97 + delta_h 0 kJ + -gamma 0 0 # Id: 4609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Edta-4 = Ca(Edta)-2 - log_k 12.42 - delta_h -25.5224 kJ - -gamma 0 0 + log_k 12.42 + delta_h -25.5224 kJ + -gamma 0 0 # Id: 1509690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Edta-4 + H+ = CaH(Edta)- - log_k 15.9 - delta_h 0 kJ - -gamma 0 0 + log_k 15.9 + delta_h 0 kJ + -gamma 0 0 # Id: 1509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Edta-4 = Sr(Edta)-2 - log_k 10.4357 - delta_h -17 kJ - -gamma 0 0 + log_k 10.4357 + delta_h -17 kJ + -gamma 0 0 # Id: 8009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Sr+2 + Edta-4 + H+ = SrH(Edta)- - log_k 14.7946 - delta_h 0 kJ - -gamma 0 0 + log_k 14.7946 + delta_h 0 kJ + -gamma 0 0 # Id: 8009692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Ba+2 + Edta-4 = Ba(Edta)-2 - log_k 7.72 - delta_h -20.5016 kJ - -gamma 0 0 + log_k 7.72 + delta_h -20.5016 kJ + -gamma 0 0 # Id: 1009691 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Na+ + Edta-4 = Na(Edta)-3 - log_k 2.7 - delta_h -5.8576 kJ - -gamma 0 0 + log_k 2.7 + delta_h -5.8576 kJ + -gamma 0 0 # Id: 5009690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Edta-4 = K(Edta)-3 - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 # Id: 4109690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Propionate- = H(Propionate) - log_k 4.874 - delta_h 0.66 kJ - -gamma 0 0 + log_k 4.874 + delta_h 0.66 kJ + -gamma 0 0 # Id: 3309711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Pb+2 + Propionate- = Pb(Propionate)+ - log_k 2.64 - delta_h 0 kJ - -gamma 0 0 + log_k 2.64 + delta_h 0 kJ + -gamma 0 0 # Id: 6009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.00 35.0 -Pb+2 + 2Propionate- = Pb(Propionate)2 - log_k 3.1765 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 Propionate- = Pb(Propionate)2 + log_k 3.1765 + delta_h 0 kJ + -gamma 0 0 # Id: 6009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 2.00 25.0 Zn+2 + Propionate- = Zn(Propionate)+ - log_k 1.4389 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4389 + delta_h 0 kJ + -gamma 0 0 # Id: 9509711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Zn+2 + 2Propionate- = Zn(Propionate)2 - log_k 1.842 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 Propionate- = Zn(Propionate)2 + log_k 1.842 + delta_h 0 kJ + -gamma 0 0 # Id: 9509712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 Cd+2 + Propionate- = Cd(Propionate)+ - log_k 1.598 - delta_h 0 kJ - -gamma 0 0 + log_k 1.598 + delta_h 0 kJ + -gamma 0 0 # Id: 1609711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 -Cd+2 + 2Propionate- = Cd(Propionate)2 - log_k 2.472 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 Propionate- = Cd(Propionate)2 + log_k 2.472 + delta_h 0 kJ + -gamma 0 0 # Id: 1609712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O - log_k 10.594 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Propionate- = Hg(Propionate)+ + 2 H2O + log_k 10.594 + delta_h 0 kJ + -gamma 0 0 # Id: 3619711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Cu+2 + Propionate- = Cu(Propionate)+ - log_k 2.22 - delta_h 4.1 kJ - -gamma 0 0 + log_k 2.22 + delta_h 4.1 kJ + -gamma 0 0 # Id: 2319711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+2 + 2Propionate- = Cu(Propionate)2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 Propionate- = Cu(Propionate)2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2319712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ni+2 + Propionate- = Ni(Propionate)+ - log_k 0.908 - delta_h 0 kJ - -gamma 0 0 + log_k 0.908 + delta_h 0 kJ + -gamma 0 0 # Id: 5409711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 1.00 25.0 Co+2 + Propionate- = Co(Propionate)+ - log_k 0.671 - delta_h 4.6 kJ - -gamma 0 0 + log_k 0.671 + delta_h 4.6 kJ + -gamma 0 0 # Id: 2009711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 2.00 25.0 -Co+2 + 2Propionate- = Co(Propionate)2 - log_k 0.5565 - delta_h 16 kJ - -gamma 0 0 +Co+2 + 2 Propionate- = Co(Propionate)2 + log_k 0.5565 + delta_h 16 kJ + -gamma 0 0 # Id: 2009712 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 2.00 25.0 Fe+3 + Propionate- = Fe(Propionate)+2 - log_k 4.012 - delta_h 0 kJ - -gamma 0 0 + log_k 4.012 + delta_h 0 kJ + -gamma 0 0 # Id: 2819711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 -Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O - log_k 15.0773 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + Propionate- = Cr(Propionate)+2 + 2 H2O + log_k 15.0773 + delta_h 0 kJ + -gamma 0 0 # Id: 2119711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O - log_k 17.9563 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + 2 Propionate- = Cr(Propionate)2+ + 2 H2O + log_k 17.9563 + delta_h 0 kJ + -gamma 0 0 # Id: 2119712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O - log_k 20.8858 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + 3 Propionate- = Cr(Propionate)3 + 2 H2O + log_k 20.8858 + delta_h 0 kJ + -gamma 0 0 # Id: 2119713 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.50 25.0 Mg+2 + Propionate- = Mg(Propionate)+ - log_k 0.9689 - delta_h 4.2677 kJ - -gamma 0 0 + log_k 0.9689 + delta_h 4.2677 kJ + -gamma 0 0 # Id: 4609710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 Ca+2 + Propionate- = Ca(Propionate)+ - log_k 0.9289 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 0.9289 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 1509710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 Sr+2 + Propionate- = Sr(Propionate)+ - log_k 0.8589 - delta_h 0 kJ - -gamma 0 0 + log_k 0.8589 + delta_h 0 kJ + -gamma 0 0 # Id: 8009711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Propionate- = Ba(Propionate)+ - log_k 0.7689 - delta_h 0 kJ - -gamma 0 0 + log_k 0.7689 + delta_h 0 kJ + -gamma 0 0 # Id: 1009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 -Ba+2 + 2Propionate- = Ba(Propionate)2 - log_k 0.9834 - delta_h 0 kJ - -gamma 0 0 +Ba+2 + 2 Propionate- = Ba(Propionate)2 + log_k 0.9834 + delta_h 0 kJ + -gamma 0 0 # Id: 1009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 H+ + Butyrate- = H(Butyrate) - log_k 4.819 - delta_h 2.8 kJ - -gamma 0 0 + log_k 4.819 + delta_h 2.8 kJ + -gamma 0 0 # Id: 3309721 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Pb+2 + Butyrate- = Pb(Butyrate)+ - log_k 2.101 - delta_h 0 kJ - -gamma 0 0 + log_k 2.101 + delta_h 0 kJ + -gamma 0 0 # Id: 6009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 2.00 25.0 Zn+2 + Butyrate- = Zn(Butyrate)+ - log_k 1.4289 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4289 + delta_h 0 kJ + -gamma 0 0 # Id: 9509721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O - log_k 10.3529 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Butyrate- = Hg(Butyrate)+ + 2 H2O + log_k 10.3529 + delta_h 0 kJ + -gamma 0 0 # Id: 3619721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Cu+2 + Butyrate- = Cu(Butyrate)+ - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 # Id: 2319721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ni+2 + Butyrate- = Ni(Butyrate)+ - log_k 0.691 - delta_h 0 kJ - -gamma 0 0 + log_k 0.691 + delta_h 0 kJ + -gamma 0 0 # Id: 5409721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 2.00 25.0 Co+2 + Butyrate- = Co(Butyrate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 # Id: 2009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 -Co+2 + 2Butyrate- = Co(Butyrate)2 - log_k 0.7765 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Butyrate- = Co(Butyrate)2 + log_k 0.7765 + delta_h 0 kJ + -gamma 0 0 # Id: 2009722 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 Mg+2 + Butyrate- = Mg(Butyrate)+ - log_k 0.9589 - delta_h 0 kJ - -gamma 0 0 + log_k 0.9589 + delta_h 0 kJ + -gamma 0 0 # Id: 4609720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 Ca+2 + Butyrate- = Ca(Butyrate)+ - log_k 0.9389 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 0.9389 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 1509720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 Sr+2 + Butyrate- = Sr(Butyrate)+ - log_k 0.7889 - delta_h 0 kJ - -gamma 0 0 + log_k 0.7889 + delta_h 0 kJ + -gamma 0 0 # Id: 8009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Butyrate- = Ba(Butyrate)+ - log_k 0.7389 - delta_h 0 kJ - -gamma 0 0 + log_k 0.7389 + delta_h 0 kJ + -gamma 0 0 # Id: 1009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 -Ba+2 + 2Butyrate- = Ba(Butyrate)2 - log_k 0.88 - delta_h 0 kJ - -gamma 0 0 +Ba+2 + 2 Butyrate- = Ba(Butyrate)2 + log_k 0.88 + delta_h 0 kJ + -gamma 0 0 # Id: 1009722 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Isobutyrate- = H(Isobutyrate) - log_k 4.849 - delta_h 3.2217 kJ - -gamma 0 0 + log_k 4.849 + delta_h 3.2217 kJ + -gamma 0 0 # Id: 3309731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 # Id: 9509731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ - log_k 2.17 - delta_h 0 kJ - -gamma 0 0 + log_k 2.17 + delta_h 0 kJ + -gamma 0 0 # Id: 2319731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Isobutyrate- = Cu(Isobutyrate)2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319732 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2819731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ - log_k 0.51 - delta_h 0 kJ - -gamma 0 0 + log_k 0.51 + delta_h 0 kJ + -gamma 0 0 # Id: 1509731 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Two_picoline = H(Two_picoline)+ - log_k 5.95 - delta_h -25.5224 kJ - -gamma 0 0 + log_k 5.95 + delta_h -25.5224 kJ + -gamma 0 0 # Id: 3309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Two_picoline = Cu(Two_picoline)+2 - log_k 1.3 - delta_h 0 kJ - -gamma 0 0 + log_k 1.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2 - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Two_picoline = Cu(Two_picoline)2+2 + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2319802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Two_picoline = Cu(Two_picoline)+ - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Two_picoline = Cu(Two_picoline)2+ - log_k 7.65 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2 Two_picoline = Cu(Two_picoline)2+ + log_k 7.65 + delta_h 0 kJ + -gamma 0 0 # Id: 2309802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Two_picoline = Cu(Two_picoline)3+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3 Two_picoline = Cu(Two_picoline)3+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2309803 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Two_picoline = Ag(Two_picoline)+ - log_k 2.32 - delta_h -24.2672 kJ - -gamma 0 0 + log_k 2.32 + delta_h -24.2672 kJ + -gamma 0 0 # Id: 209801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Two_picoline = Ag(Two_picoline)2+ - log_k 4.68 - delta_h -42.6768 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Two_picoline = Ag(Two_picoline)2+ + log_k 4.68 + delta_h -42.6768 kJ + -gamma 0 0 # Id: 209802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Two_picoline = Ni(Two_picoline)+2 - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 # Id: 5409801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Three_picoline = H(Three_picoline)+ - log_k 5.7 - delta_h -23.8488 kJ - -gamma 0 0 + log_k 5.7 + delta_h -23.8488 kJ + -gamma 0 0 # Id: 3309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Three_picoline = Zn(Three_picoline)+2 - log_k 1 - delta_h 0 kJ - -gamma 0 0 + log_k 1 + delta_h 0 kJ + -gamma 0 0 # Id: 9509811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2 - log_k 2.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Three_picoline = Zn(Three_picoline)2+2 + log_k 2.1 + delta_h 0 kJ + -gamma 0 0 # Id: 9509812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2 - log_k 2.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3 Three_picoline = Zn(Three_picoline)3+2 + log_k 2.6 + delta_h 0 kJ + -gamma 0 0 # Id: 9509813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 4 Three_picoline = Zn(Three_picoline)4+2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 # Id: 9509814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Three_picoline = Cd(Three_picoline)+2 - log_k 1.42 - delta_h 0 kJ - -gamma 0 0 + log_k 1.42 + delta_h 0 kJ + -gamma 0 0 # Id: 1609811 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Three_picoline = Cd(Three_picoline)2+2 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 # Id: 1609812 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2 - log_k 3.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Three_picoline = Cd(Three_picoline)3+2 + log_k 3.6 + delta_h 0 kJ + -gamma 0 0 # Id: 1609813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4 Three_picoline = Cd(Three_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 # Id: 1609814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Three_picoline = Cu(Three_picoline)+ - log_k 5.6 - delta_h 0 kJ - -gamma 0 0 + log_k 5.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Three_picoline = Cu(Three_picoline)2+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2 Three_picoline = Cu(Three_picoline)2+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 # Id: 2309812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Three_picoline = Cu(Three_picoline)3+ - log_k 8.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3 Three_picoline = Cu(Three_picoline)3+ + log_k 8.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2309813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 4Three_picoline = Cu(Three_picoline)4+ - log_k 9 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4 Three_picoline = Cu(Three_picoline)4+ + log_k 9 + delta_h 0 kJ + -gamma 0 0 # Id: 2309814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Three_picoline = Cu(Three_picoline)+2 - log_k 2.77 - delta_h 0 kJ - -gamma 0 0 + log_k 2.77 + delta_h 0 kJ + -gamma 0 0 # Id: 2319811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2 - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Three_picoline = Cu(Three_picoline)2+2 + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2319812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2 - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3 Three_picoline = Cu(Three_picoline)3+2 + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2 - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4 Three_picoline = Cu(Three_picoline)4+2 + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2319814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Three_picoline = Ag(Three_picoline)+ - log_k 2.2 - delta_h -21.7568 kJ - -gamma 0 0 + log_k 2.2 + delta_h -21.7568 kJ + -gamma 0 0 # Id: 209811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Three_picoline = Ag(Three_picoline)2+ - log_k 4.46 - delta_h -49.7896 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Three_picoline = Ag(Three_picoline)2+ + log_k 4.46 + delta_h -49.7896 kJ + -gamma 0 0 # Id: 209812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Three_picoline = Ni(Three_picoline)+2 - log_k 1.87 - delta_h 0 kJ - -gamma 0 0 + log_k 1.87 + delta_h 0 kJ + -gamma 0 0 # Id: 5409811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Three_picoline = Ni(Three_picoline)2+2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 # Id: 5409812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3 Three_picoline = Ni(Three_picoline)3+2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 # Id: 5409813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2 - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4 Three_picoline = Ni(Three_picoline)4+2 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 # Id: 5409814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Three_picoline = Co(Three_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2009811 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 2Three_picoline = Co(Three_picoline)2+2 - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Three_picoline = Co(Three_picoline)2+2 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2009812 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 3Three_picoline = Co(Three_picoline)3+2 - log_k 2.5 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 Three_picoline = Co(Three_picoline)3+2 + log_k 2.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2009813 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 H+ + Four_picoline = H(Four_picoline)+ - log_k 6.03 - delta_h -25.3132 kJ - -gamma 0 0 + log_k 6.03 + delta_h -25.3132 kJ + -gamma 0 0 # Id: 3309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Four_picoline = Zn(Four_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 9509821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Four_picoline = Zn(Four_picoline)2+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 # Id: 9509822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2 - log_k 2.85 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3 Four_picoline = Zn(Four_picoline)3+2 + log_k 2.85 + delta_h 0 kJ + -gamma 0 0 # Id: 9509823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Four_picoline = Cd(Four_picoline)+2 - log_k 1.59 - delta_h 0 kJ - -gamma 0 0 + log_k 1.59 + delta_h 0 kJ + -gamma 0 0 # Id: 1609821 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2 - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Four_picoline = Cd(Four_picoline)2+2 + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 # Id: 1609822 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2 - log_k 3.18 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Four_picoline = Cd(Four_picoline)3+2 + log_k 3.18 + delta_h 0 kJ + -gamma 0 0 # Id: 1609823 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4 Four_picoline = Cd(Four_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 # Id: 1609824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Four_picoline = Cu(Four_picoline)+ - log_k 5.65 - delta_h 0 kJ - -gamma 0 0 + log_k 5.65 + delta_h 0 kJ + -gamma 0 0 # Id: 2309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Four_picoline = Cu(Four_picoline)2+ - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2 Four_picoline = Cu(Four_picoline)2+ + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2309822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Four_picoline = Cu(Four_picoline)3+ - log_k 8.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3 Four_picoline = Cu(Four_picoline)3+ + log_k 8.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2309823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 4Four_picoline = Cu(Four_picoline)4+ - log_k 9.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4 Four_picoline = Cu(Four_picoline)4+ + log_k 9.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2309824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Four_picoline = Cu(Four_picoline)+2 - log_k 2.88 - delta_h 0 kJ - -gamma 0 0 + log_k 2.88 + delta_h 0 kJ + -gamma 0 0 # Id: 2319821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2 - log_k 5.16 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Four_picoline = Cu(Four_picoline)2+2 + log_k 5.16 + delta_h 0 kJ + -gamma 0 0 # Id: 2319822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3 Four_picoline = Cu(Four_picoline)3+2 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 # Id: 2319823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2 - log_k 8.08 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4 Four_picoline = Cu(Four_picoline)4+2 + log_k 8.08 + delta_h 0 kJ + -gamma 0 0 # Id: 2319824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2 - log_k 8.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 5 Four_picoline = Cu(Four_picoline)5+2 + log_k 8.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319825 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Four_picoline = Ag(Four_picoline)+ - log_k 2.03 - delta_h -25.5224 kJ - -gamma 0 0 + log_k 2.03 + delta_h -25.5224 kJ + -gamma 0 0 # Id: 209821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Four_picoline = Ag(Four_picoline)2+ - log_k 4.39 - delta_h -53.5552 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Four_picoline = Ag(Four_picoline)2+ + log_k 4.39 + delta_h -53.5552 kJ + -gamma 0 0 # Id: 209822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Four_picoline = Ni(Four_picoline)+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 # Id: 5409821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2 - log_k 3.59 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Four_picoline = Ni(Four_picoline)2+2 + log_k 3.59 + delta_h 0 kJ + -gamma 0 0 # Id: 5409822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2 - log_k 4.34 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3 Four_picoline = Ni(Four_picoline)3+2 + log_k 4.34 + delta_h 0 kJ + -gamma 0 0 # Id: 5409823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2 - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4 Four_picoline = Ni(Four_picoline)4+2 + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 # Id: 5409824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Four_picoline = Co(Four_picoline)+2 - log_k 1.56 - delta_h 0 kJ - -gamma 0 0 + log_k 1.56 + delta_h 0 kJ + -gamma 0 0 # Id: 2009821 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 2Four_picoline = Co(Four_picoline)2+2 - log_k 2.51 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Four_picoline = Co(Four_picoline)2+2 + log_k 2.51 + delta_h 0 kJ + -gamma 0 0 # Id: 2009822 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 3Four_picoline = Co(Four_picoline)3+2 - log_k 2.94 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 Four_picoline = Co(Four_picoline)3+2 + log_k 2.94 + delta_h 0 kJ + -gamma 0 0 # Id: 2009823 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 4Four_picoline = Co(Four_picoline)4+2 - log_k 3.17 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 4 Four_picoline = Co(Four_picoline)4+2 + log_k 3.17 + delta_h 0 kJ + -gamma 0 0 # Id: 2009824 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 H+ + Formate- = H(Formate) - log_k 3.745 - delta_h 0.1674 kJ - -gamma 0 0 + log_k 3.745 + delta_h 0.1674 kJ + -gamma 0 0 # Id: 3309831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Formate- = Pb(Formate)+ - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 # Id: 6009831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + Formate- = Zn(Formate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 # Id: 9509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Formate- = Cd(Formate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 # Id: 1609831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Formate- + 2 H+ = Hg(Formate)+ + 2 H2O + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 # Id: 3619831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Formate- = Cu(Formate)+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 + log_k 2 + delta_h 0 kJ + -gamma 0 0 # Id: 2319831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Formate- = Ni(Formate)+ - log_k 1.22 - delta_h 0 kJ - -gamma 0 0 + log_k 1.22 + delta_h 0 kJ + -gamma 0 0 # Id: 5409831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Formate- = Co(Formate)+ - log_k 1.209 - delta_h 0 kJ - -gamma 0 0 + log_k 1.209 + delta_h 0 kJ + -gamma 0 0 # Id: 2009831 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 30.0 -Co+2 + 2Formate- = Co(Formate)2 - log_k 1.1365 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Formate- = Co(Formate)2 + log_k 1.1365 + delta_h 0 kJ + -gamma 0 0 # Id: 2009832 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 Cr+2 + Formate- = Cr(Formate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 # Id: 2109831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Formate- = Mg(Formate)+ - log_k 1.43 - delta_h 0 kJ - -gamma 0 0 + log_k 1.43 + delta_h 0 kJ + -gamma 0 0 # Id: 4609831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Formate- = Ca(Formate)+ - log_k 1.43 - delta_h 4.184 kJ - -gamma 0 0 + log_k 1.43 + delta_h 4.184 kJ + -gamma 0 0 # Id: 1509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Formate- = Sr(Formate)+ - log_k 1.39 - delta_h 4 kJ - -gamma 0 0 + log_k 1.39 + delta_h 4 kJ + -gamma 0 0 # Id: 8009831 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + Formate- = Ba(Formate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 # Id: 1009831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Isovalerate- = H(Isovalerate) - log_k 4.781 - delta_h 4.5606 kJ - -gamma 0 0 + log_k 4.781 + delta_h 4.5606 kJ + -gamma 0 0 # Id: 3309841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isovalerate- = Zn(Isovalerate)+ - log_k 1.39 - delta_h 0 kJ - -gamma 0 0 + log_k 1.39 + delta_h 0 kJ + -gamma 0 0 # Id: 9509841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Isovalerate- = Cu(Isovalerate)+ - log_k 2.08 - delta_h 0 kJ - -gamma 0 0 + log_k 2.08 + delta_h 0 kJ + -gamma 0 0 # Id: 2319841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Isovalerate- = Ca(Isovalerate)+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 1509841 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Valerate- = H(Valerate) - log_k 4.843 - delta_h 2.887 kJ - -gamma 0 0 + log_k 4.843 + delta_h 2.887 kJ + -gamma 0 0 # Id: 3309851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Valerate- = Cu(Valerate)+ - log_k 2.12 - delta_h 0 kJ - -gamma 0 0 + log_k 2.12 + delta_h 0 kJ + -gamma 0 0 # Id: 2319851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Valerate- = Ca(Valerate)+ - log_k 0.3 - delta_h 0 kJ - -gamma 0 0 + log_k 0.3 + delta_h 0 kJ + -gamma 0 0 # Id: 1509851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ba+2 + Valerate- = Ba(Valerate)+ - log_k -0.2 - delta_h 0 kJ - -gamma 0 0 + log_k -0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 1009851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Acetate- = H(Acetate) - log_k 4.757 - delta_h 0.41 kJ - -gamma 0 0 + log_k 4.757 + delta_h 0.41 kJ + -gamma 0 0 # Id: 3309921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O - log_k 10.0213 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + Acetate- = Sn(Acetate)+ + 2 H2O + log_k 10.0213 + delta_h 0 kJ + -gamma 0 0 # Id: 7909921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 3.00 25.0 -Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O - log_k 12.32 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 2 Acetate- = Sn(Acetate)2 + 2 H2O + log_k 12.32 + delta_h 0 kJ + -gamma 0 0 # Id: 7909922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 3.00 25.0 -Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O - log_k 13.55 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 3 Acetate- = Sn(Acetate)3- + 2 H2O + log_k 13.55 + delta_h 0 kJ + -gamma 0 0 # Id: 7909923 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 3.00 25.0 Pb+2 + Acetate- = Pb(Acetate)+ - log_k 2.68 - delta_h -0.4 kJ - -gamma 0 0 + log_k 2.68 + delta_h -0.4 kJ + -gamma 0 0 # Id: 6009921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Pb+2 + 2Acetate- = Pb(Acetate)2 - log_k 4.08 - delta_h -0.8 kJ - -gamma 0 0 +Pb+2 + 2 Acetate- = Pb(Acetate)2 + log_k 4.08 + delta_h -0.8 kJ + -gamma 0 0 # Id: 6009922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Tl+ + Acetate- = Tl(Acetate) - log_k -0.11 - delta_h 0 kJ - -gamma 0 0 + log_k -0.11 + delta_h 0 kJ + -gamma 0 0 # Id: 8709921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Zn+2 + Acetate- = Zn(Acetate)+ - log_k 1.58 - delta_h 8.3 kJ - -gamma 0 0 + log_k 1.58 + delta_h 8.3 kJ + -gamma 0 0 # Id: 9509921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Zn+2 + 2Acetate- = Zn(Acetate)2 - log_k 2.6434 - delta_h 22 kJ - -gamma 0 0 +Zn+2 + 2 Acetate- = Zn(Acetate)2 + log_k 2.6434 + delta_h 22 kJ + -gamma 0 0 # Id: 9509922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Cd+2 + Acetate- = Cd(Acetate)+ - log_k 1.93 - delta_h 9.6 kJ - -gamma 0 0 + log_k 1.93 + delta_h 9.6 kJ + -gamma 0 0 # Id: 1609921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cd+2 + 2Acetate- = Cd(Acetate)2 - log_k 2.86 - delta_h 15 kJ - -gamma 0 0 +Cd+2 + 2 Acetate- = Cd(Acetate)2 + log_k 2.86 + delta_h 15 kJ + -gamma 0 0 # Id: 1609922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O - log_k 10.494 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Acetate- = Hg(Acetate)+ + 2 H2O + log_k 10.494 + delta_h 0 kJ + -gamma 0 0 # Id: 3619920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O - log_k 13.83 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 Acetate- = Hg(Acetate)2 + 2 H2O + log_k 13.83 + delta_h 0 kJ + -gamma 0 0 # Id: 3619921 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 3.00 25.0 Cu+2 + Acetate- = Cu(Acetate)+ - log_k 2.21 - delta_h 7.1 kJ - -gamma 0 0 + log_k 2.21 + delta_h 7.1 kJ + -gamma 0 0 # Id: 2319921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+2 + 2Acetate- = Cu(Acetate)2 - log_k 3.4 - delta_h 12 kJ - -gamma 0 0 +Cu+2 + 2 Acetate- = Cu(Acetate)2 + log_k 3.4 + delta_h 12 kJ + -gamma 0 0 # Id: 2319922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+2 + 3Acetate- = Cu(Acetate)3- - log_k 3.9434 - delta_h 6.2 kJ - -gamma 0 0 +Cu+2 + 3 Acetate- = Cu(Acetate)3- + log_k 3.9434 + delta_h 6.2 kJ + -gamma 0 0 # Id: 2319923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Ag+ + Acetate- = Ag(Acetate) - log_k 0.73 - delta_h 3 kJ - -gamma 0 0 + log_k 0.73 + delta_h 3 kJ + -gamma 0 0 # Id: 209921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 2Acetate- = Ag(Acetate)2- - log_k 0.64 - delta_h 3 kJ - -gamma 0 0 +Ag+ + 2 Acetate- = Ag(Acetate)2- + log_k 0.64 + delta_h 3 kJ + -gamma 0 0 # Id: 209922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ni+2 + Acetate- = Ni(Acetate)+ - log_k 1.37 - delta_h 8.7 kJ - -gamma 0 0 + log_k 1.37 + delta_h 8.7 kJ + -gamma 0 0 # Id: 5409921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ni+2 + 2Acetate- = Ni(Acetate)2 - log_k 2.1 - delta_h 10 kJ - -gamma 0 0 +Ni+2 + 2 Acetate- = Ni(Acetate)2 + log_k 2.1 + delta_h 10 kJ + -gamma 0 0 # Id: 5409922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Co+2 + Acetate- = Co(Acetate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 # Id: 2009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Co+2 + 2Acetate- = Co(Acetate)2 - log_k 0.7565 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Acetate- = Co(Acetate)2 + log_k 0.7565 + delta_h 0 kJ + -gamma 0 0 # Id: 2009922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 Fe+2 + Acetate- = Fe(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2809920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Fe+3 + Acetate- = Fe(Acetate)+2 - log_k 4.0234 - delta_h 0 kJ - -gamma 0 0 + log_k 4.0234 + delta_h 0 kJ + -gamma 0 0 # Id: 2819920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 -Fe+3 + 2Acetate- = Fe(Acetate)2+ - log_k 7.5723 - delta_h 0 kJ - -gamma 0 0 +Fe+3 + 2 Acetate- = Fe(Acetate)2+ + log_k 7.5723 + delta_h 0 kJ + -gamma 0 0 # Id: 2819921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 -Fe+3 + 3Acetate- = Fe(Acetate)3 - log_k 9.5867 - delta_h 0 kJ - -gamma 0 0 +Fe+3 + 3 Acetate- = Fe(Acetate)3 + log_k 9.5867 + delta_h 0 kJ + -gamma 0 0 # Id: 2819922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Mn+2 + Acetate- = Mn(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 4709920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Cr+2 + Acetate- = Cr(Acetate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Cr+2 + 2Acetate- = Cr(Acetate)2 - log_k 2.92 - delta_h 0 kJ - -gamma 0 0 +Cr+2 + 2 Acetate- = Cr(Acetate)2 + log_k 2.92 + delta_h 0 kJ + -gamma 0 0 # Id: 2109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O - log_k 15.0073 - delta_h -125.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + Acetate- = Cr(Acetate)+2 + 2 H2O + log_k 15.0073 + delta_h -125.62 kJ + -gamma 0 0 # Id: 2119921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O - log_k 17.9963 - delta_h -117.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + 2 Acetate- = Cr(Acetate)2+ + 2 H2O + log_k 17.9963 + delta_h -117.62 kJ + -gamma 0 0 # Id: 2119922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O - log_k 20.7858 - delta_h -96.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + 3 Acetate- = Cr(Acetate)3 + 2 H2O + log_k 20.7858 + delta_h -96.62 kJ + -gamma 0 0 # Id: 2119923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Be+2 + Acetate- = Be(Acetate)+ - log_k 2.0489 - delta_h 0 kJ - -gamma 0 0 + log_k 2.0489 + delta_h 0 kJ + -gamma 0 0 # Id: 1109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Be+2 + 2Acetate- = Be(Acetate)2 - log_k 3.0034 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 Acetate- = Be(Acetate)2 + log_k 3.0034 + delta_h 0 kJ + -gamma 0 0 # Id: 1109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Mg+2 + Acetate- = Mg(Acetate)+ - log_k 1.27 - delta_h 0 kJ - -gamma 0 0 + log_k 1.27 + delta_h 0 kJ + -gamma 0 0 # Id: 4609920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ca+2 + Acetate- = Ca(Acetate)+ - log_k 1.18 - delta_h 4 kJ - -gamma 0 0 + log_k 1.18 + delta_h 4 kJ + -gamma 0 0 # Id: 1509920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sr+2 + Acetate- = Sr(Acetate)+ - log_k 1.14 - delta_h 0 kJ - -gamma 0 0 + log_k 1.14 + delta_h 0 kJ + -gamma 0 0 # Id: 8009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ba+2 + Acetate- = Ba(Acetate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 # Id: 1009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Na+ + Acetate- = Na(Acetate) - log_k -0.18 - delta_h 12 kJ - -gamma 0 0 + log_k -0.18 + delta_h 12 kJ + -gamma 0 0 # Id: 5009920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 K+ + Acetate- = K(Acetate) - log_k -0.1955 - delta_h 4.184 kJ - -gamma 0 0 + log_k -0.1955 + delta_h 4.184 kJ + -gamma 0 0 # Id: 4109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 H+ + Tartarate-2 = H(Tartarate)- - log_k 4.366 - delta_h -0.7531 kJ - -gamma 0 0 + log_k 4.366 + delta_h -0.7531 kJ + -gamma 0 0 # Id: 3309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Tartarate-2 = H2(Tartarate) - log_k 7.402 - delta_h -3.6819 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Tartarate-2 = H2(Tartarate) + log_k 7.402 + delta_h -3.6819 kJ + -gamma 0 0 # Id: 3309932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O - log_k 13.1518 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2 H+ + Tartarate-2 = Sn(Tartarate) + 2 H2O + log_k 13.1518 + delta_h 0 kJ + -gamma 0 0 # Id: 7909931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Pb+2 + Tartarate-2 = Pb(Tartarate) - log_k 3.98 - delta_h 0 kJ - -gamma 0 0 + log_k 3.98 + delta_h 0 kJ + -gamma 0 0 # Id: 6009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Tartarate-2 = Al(Tartarate)2- - log_k 9.37 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2 Tartarate-2 = Al(Tartarate)2- + log_k 9.37 + delta_h 0 kJ + -gamma 0 0 # Id: 309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Tartarate-2 = Tl(Tartarate)- - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 8709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Tartarate-2 + H+ = TlH(Tartarate) - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 # Id: 8709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Tartarate-2 = Zn(Tartarate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 # Id: 9509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2 - log_k 5.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Tartarate-2 = Zn(Tartarate)2-2 + log_k 5.5 + delta_h 0 kJ + -gamma 0 0 # Id: 9509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ - log_k 5.9 - delta_h 0 kJ - -gamma 0 0 + log_k 5.9 + delta_h 0 kJ + -gamma 0 0 # Id: 9509933 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Tartarate-2 = Cd(Tartarate) - log_k 2.7 - delta_h 0 kJ - -gamma 0 0 + log_k 2.7 + delta_h 0 kJ + -gamma 0 0 # Id: 1609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Tartarate-2 = Cd(Tartarate)2-2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 # Id: 1609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O - log_k 14 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Tartarate-2 + 2 H+ = Hg(Tartarate) + 2 H2O + log_k 14 + delta_h 0 kJ + -gamma 0 0 # Id: 3619931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Tartarate-2 = Cu(Tartarate) - log_k 3.97 - delta_h 0 kJ - -gamma 0 0 + log_k 3.97 + delta_h 0 kJ + -gamma 0 0 # Id: 2319931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ - log_k 6.7 - delta_h 0 kJ - -gamma 0 0 + log_k 6.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2319932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Tartarate-2 = Ni(Tartarate) - log_k 3.46 - delta_h 0 kJ - -gamma 0 0 + log_k 3.46 + delta_h 0 kJ + -gamma 0 0 # Id: 5409931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ - log_k 5.89 - delta_h 0 kJ - -gamma 0 0 + log_k 5.89 + delta_h 0 kJ + -gamma 0 0 # Id: 5409932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Tartarate-2 = Co(Tartarate) - log_k 3.05 - delta_h 0 kJ - -gamma 0 0 + log_k 3.05 + delta_h 0 kJ + -gamma 0 0 # Id: 2009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Co+2 + 2Tartarate-2 = Co(Tartarate)2-2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Tartarate-2 = Co(Tartarate)2-2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 # Id: 2009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ - log_k 5.754 - delta_h 0 kJ - -gamma 0 0 + log_k 5.754 + delta_h 0 kJ + -gamma 0 0 # Id: 2009933 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 Fe+2 + Tartarate-2 = Fe(Tartarate) - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2809931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Tartarate-2 = Fe(Tartarate)+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 # Id: 2819931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Tartarate-2 = Mn(Tartarate) - log_k 3.38 - delta_h 0 kJ - -gamma 0 0 + log_k 3.38 + delta_h 0 kJ + -gamma 0 0 # Id: 4709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ - log_k 6 - delta_h 0 kJ - -gamma 0 0 + log_k 6 + delta_h 0 kJ + -gamma 0 0 # Id: 4709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Tartarate-2 = Mg(Tartarate) - log_k 2.3 - delta_h 0 kJ - -gamma 0 0 + log_k 2.3 + delta_h 0 kJ + -gamma 0 0 # Id: 4609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 # Id: 4609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Tartarate-2 = Be(Tartarate) - log_k 2.768 - delta_h 0 kJ - -gamma 0 0 + log_k 2.768 + delta_h 0 kJ + -gamma 0 0 # Id: 1109931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Be+2 + 2Tartarate-2 = Be(Tartarate)2-2 - log_k 4.008 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 Tartarate-2 = Be(Tartarate)2-2 + log_k 4.008 + delta_h 0 kJ + -gamma 0 0 # Id: 1109932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 Ca+2 + Tartarate-2 = Ca(Tartarate) - log_k 2.8 - delta_h -8.368 kJ - -gamma 0 0 + log_k 2.8 + delta_h -8.368 kJ + -gamma 0 0 # Id: 1509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ - log_k 5.86 - delta_h -9.1211 kJ - -gamma 0 0 + log_k 5.86 + delta_h -9.1211 kJ + -gamma 0 0 # Id: 1509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Tartarate-2 = Sr(Tartarate) - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 # Id: 8009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 20.0 Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ - log_k 5.8949 - delta_h 0 kJ - -gamma 0 0 + log_k 5.8949 + delta_h 0 kJ + -gamma 0 0 # Id: 8009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Tartarate-2 = Ba(Tartarate) - log_k 2.54 - delta_h 0 kJ - -gamma 0 0 + log_k 2.54 + delta_h 0 kJ + -gamma 0 0 # Id: 1009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ - log_k 5.77 - delta_h 0 kJ - -gamma 0 0 + log_k 5.77 + delta_h 0 kJ + -gamma 0 0 # Id: 1009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Tartarate-2 = Na(Tartarate)- - log_k 0.9 - delta_h -0.8368 kJ - -gamma 0 0 + log_k 0.9 + delta_h -0.8368 kJ + -gamma 0 0 # Id: 5009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Tartarate-2 + H+ = NaH(Tartarate) - log_k 4.58 - delta_h -2.8451 kJ - -gamma 0 0 + log_k 4.58 + delta_h -2.8451 kJ + -gamma 0 0 # Id: 5009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Tartarate-2 = K(Tartarate)- - log_k 0.8 - delta_h 0 kJ - -gamma 0 0 + log_k 0.8 + delta_h 0 kJ + -gamma 0 0 # Id: 4109931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Glycine- = H(Glycine) - log_k 9.778 - delta_h -44.3504 kJ - -gamma 0 0 + log_k 9.778 + delta_h -44.3504 kJ + -gamma 0 0 # Id: 3309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Glycine- = H2(Glycine)+ - log_k 12.128 - delta_h -48.4507 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Glycine- = H2(Glycine)+ + log_k 12.128 + delta_h -48.4507 kJ + -gamma 0 0 # Id: 3309942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Glycine- = Pb(Glycine)+ - log_k 5.47 - delta_h 0 kJ - -gamma 0 0 + log_k 5.47 + delta_h 0 kJ + -gamma 0 0 # Id: 6009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + 2Glycine- = Pb(Glycine)2 - log_k 8.86 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2 Glycine- = Pb(Glycine)2 + log_k 8.86 + delta_h 0 kJ + -gamma 0 0 # Id: 6009942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Tl+ + Glycine- = Tl(Glycine) - log_k 1.72 - delta_h 0 kJ - -gamma 0 0 + log_k 1.72 + delta_h 0 kJ + -gamma 0 0 # Id: 8709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Glycine- = Zn(Glycine)+ - log_k 5.38 - delta_h -11.7152 kJ - -gamma 0 0 + log_k 5.38 + delta_h -11.7152 kJ + -gamma 0 0 # Id: 9509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Glycine- = Zn(Glycine)2 - log_k 9.81 - delta_h -24.2672 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Glycine- = Zn(Glycine)2 + log_k 9.81 + delta_h -24.2672 kJ + -gamma 0 0 # Id: 9509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Glycine- = Zn(Glycine)3- - log_k 12.3 - delta_h -39.748 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3 Glycine- = Zn(Glycine)3- + log_k 12.3 + delta_h -39.748 kJ + -gamma 0 0 # Id: 9509943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Glycine- = Cd(Glycine)+ - log_k 4.69 - delta_h -8.7864 kJ - -gamma 0 0 + log_k 4.69 + delta_h -8.7864 kJ + -gamma 0 0 # Id: 1609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Glycine- = Cd(Glycine)2 - log_k 8.4 - delta_h -22.5936 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Glycine- = Cd(Glycine)2 + log_k 8.4 + delta_h -22.5936 kJ + -gamma 0 0 # Id: 1609942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Glycine- = Cd(Glycine)3- - log_k 10.7 - delta_h -35.9824 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3 Glycine- = Cd(Glycine)3- + log_k 10.7 + delta_h -35.9824 kJ + -gamma 0 0 # Id: 1609943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O - log_k 17 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glycine- + 2 H+ = Hg(Glycine)+ + 2 H2O + log_k 17 + delta_h 0 kJ + -gamma 0 0 # Id: 3619941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O - log_k 25.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2 Glycine- + 2 H+ = Hg(Glycine)2 + 2 H2O + log_k 25.8 + delta_h 0 kJ + -gamma 0 0 # Id: 3619942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+ + 2Glycine- = Cu(Glycine)2- - log_k 10.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+ + 2 Glycine- = Cu(Glycine)2- + log_k 10.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Glycine- = Cu(Glycine)+ - log_k 8.57 - delta_h -25.104 kJ - -gamma 0 0 + log_k 8.57 + delta_h -25.104 kJ + -gamma 0 0 # Id: 2319941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Glycine- = Cu(Glycine)2 - log_k 15.7 - delta_h -54.8104 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Glycine- = Cu(Glycine)2 + log_k 15.7 + delta_h -54.8104 kJ + -gamma 0 0 # Id: 2319942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Glycine- = Ag(Glycine) - log_k 3.51 - delta_h -19.2464 kJ - -gamma 0 0 + log_k 3.51 + delta_h -19.2464 kJ + -gamma 0 0 # Id: 209941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Glycine- = Ag(Glycine)2- - log_k 6.89 - delta_h -48.116 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Glycine- = Ag(Glycine)2- + log_k 6.89 + delta_h -48.116 kJ + -gamma 0 0 # Id: 209942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Glycine- = Ni(Glycine)+ - log_k 6.15 - delta_h -18.828 kJ - -gamma 0 0 + log_k 6.15 + delta_h -18.828 kJ + -gamma 0 0 # Id: 5409941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Glycine- = Ni(Glycine)2 - log_k 11.12 - delta_h -38.0744 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Glycine- = Ni(Glycine)2 + log_k 11.12 + delta_h -38.0744 kJ + -gamma 0 0 # Id: 5409942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Glycine- = Ni(Glycine)3- - log_k 14.63 - delta_h -62.3416 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3 Glycine- = Ni(Glycine)3- + log_k 14.63 + delta_h -62.3416 kJ + -gamma 0 0 # Id: 5409943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Glycine- = Co(Glycine)+ - log_k 5.07 - delta_h -12 kJ - -gamma 0 0 + log_k 5.07 + delta_h -12 kJ + -gamma 0 0 # Id: 2009941 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Co+2 + 2Glycine- = Co(Glycine)2 - log_k 9.07 - delta_h -26 kJ - -gamma 0 0 +Co+2 + 2 Glycine- = Co(Glycine)2 + log_k 9.07 + delta_h -26 kJ + -gamma 0 0 # Id: 2009942 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Co+2 + 3Glycine- = Co(Glycine)3- - log_k 11.6 - delta_h -41 kJ - -gamma 0 0 +Co+2 + 3 Glycine- = Co(Glycine)3- + log_k 11.6 + delta_h -41 kJ + -gamma 0 0 # Id: 2009943 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ - log_k -5.02 - delta_h 0 kJ - -gamma 0 0 + log_k -5.02 + delta_h 0 kJ + -gamma 0 0 # Id: 2009944 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Fe+2 + Glycine- = Fe(Glycine)+ - log_k 4.31 - delta_h -15.0624 kJ - -gamma 0 0 + log_k 4.31 + delta_h -15.0624 kJ + -gamma 0 0 # Id: 2809941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Glycine- = Fe(Glycine)2 - log_k 8.29 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2 Glycine- = Fe(Glycine)2 + log_k 8.29 + delta_h 0 kJ + -gamma 0 0 # Id: 2809942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Glycine- = Fe(Glycine)+2 - log_k 9.38 - delta_h 0 kJ - -gamma 0 0 + log_k 9.38 + delta_h 0 kJ + -gamma 0 0 # Id: 2819941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Glycine- + H+ = FeH(Glycine)+3 - log_k 11.55 - delta_h 0 kJ - -gamma 0 0 + log_k 11.55 + delta_h 0 kJ + -gamma 0 0 # Id: 2819942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Glycine- = Mn(Glycine)+ - log_k 3.19 - delta_h -1.2552 kJ - -gamma 0 0 + log_k 3.19 + delta_h -1.2552 kJ + -gamma 0 0 # Id: 4709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Glycine- = Mn(Glycine)2 - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2 Glycine- = Mn(Glycine)2 + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 # Id: 4709942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O - log_k 18.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Glycine- + 2 H+ = Cr(Glycine)+2 + 2 H2O + log_k 18.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2119941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O - log_k 25.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2 Glycine- + 2 H+ = Cr(Glycine)2+ + 2 H2O + log_k 25.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2119942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O - log_k 31.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3 Glycine- + 2 H+ = Cr(Glycine)3 + 2 H2O + log_k 31.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2119943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Glycine- = Mg(Glycine)+ - log_k 2.08 - delta_h 4.184 kJ - -gamma 0 0 + log_k 2.08 + delta_h 4.184 kJ + -gamma 0 0 # Id: 4609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glycine- = Ca(Glycine)+ - log_k 1.39 - delta_h -4.184 kJ - -gamma 0 0 + log_k 1.39 + delta_h -4.184 kJ + -gamma 0 0 # Id: 1509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glycine- + H+ = CaH(Glycine)+2 - log_k 10.1 - delta_h -35.9824 kJ - -gamma 0 0 + log_k 10.1 + delta_h -35.9824 kJ + -gamma 0 0 # Id: 1509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Glycine- = Sr(Glycine)+ - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 # Id: 8009941 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ba+2 + Glycine- = Ba(Glycine)+ - log_k 0.77 - delta_h 0 kJ - -gamma 0 0 + log_k 0.77 + delta_h 0 kJ + -gamma 0 0 # Id: 1009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Salicylate-2 = H(Salicylate)- - log_k 13.7 - delta_h -35.7732 kJ - -gamma 0 0 + log_k 13.7 + delta_h -35.7732 kJ + -gamma 0 0 # Id: 3309951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Salicylate-2 = H2(Salicylate) - log_k 16.8 - delta_h -38.7857 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Salicylate-2 = H2(Salicylate) + log_k 16.8 + delta_h -38.7857 kJ + -gamma 0 0 # Id: 3309952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Salicylate-2 = Zn(Salicylate) - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 # Id: 9509951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ - log_k 15.5 - delta_h 0 kJ - -gamma 0 0 + log_k 15.5 + delta_h 0 kJ + -gamma 0 0 # Id: 9509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Salicylate-2 = Cd(Salicylate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 # Id: 1609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ - log_k 16 - delta_h 0 kJ - -gamma 0 0 + log_k 16 + delta_h 0 kJ + -gamma 0 0 # Id: 1609952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Salicylate-2 = Cu(Salicylate) - log_k 11.3 - delta_h -17.9912 kJ - -gamma 0 0 + log_k 11.3 + delta_h -17.9912 kJ + -gamma 0 0 # Id: 2319951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2 - log_k 19.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Salicylate-2 = Cu(Salicylate)2-2 + log_k 19.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2319953 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Salicylate-2 = Ni(Salicylate) - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 # Id: 5409951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2 - log_k 12.64 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Salicylate-2 = Ni(Salicylate)2-2 + log_k 12.64 + delta_h 0 kJ + -gamma 0 0 # Id: 5409952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Salicylate-2 = Co(Salicylate) - log_k 7.4289 - delta_h 0 kJ - -gamma 0 0 + log_k 7.4289 + delta_h 0 kJ + -gamma 0 0 # Id: 2009951 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 -Co+2 + 2Salicylate-2 = Co(Salicylate)2-2 - log_k 11.8 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Salicylate-2 = Co(Salicylate)2-2 + log_k 11.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2009952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Fe+2 + Salicylate-2 = Fe(Salicylate) - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2809951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2 - log_k 11.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2 Salicylate-2 = Fe(Salicylate)2-2 + log_k 11.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2809952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Salicylate-2 = Fe(Salicylate)+ - log_k 17.6 - delta_h 0 kJ - -gamma 0 0 + log_k 17.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2819951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + 2Salicylate-2 = Fe(Salicylate)2- - log_k 29.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2 Salicylate-2 = Fe(Salicylate)2- + log_k 29.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2819952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Salicylate-2 = Mn(Salicylate) - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 # Id: 4709951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2 - log_k 10.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2 Salicylate-2 = Mn(Salicylate)2-2 + log_k 10.1 + delta_h 0 kJ + -gamma 0 0 # Id: 4709952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Salicylate-2 = Be(Salicylate) - log_k 13.3889 - delta_h -31.7732 kJ - -gamma 0 0 + log_k 13.3889 + delta_h -31.7732 kJ + -gamma 0 0 # Id: 1109951 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Be+2 + 2Salicylate-2 = Be(Salicylate)2-2 - log_k 23.25 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 Salicylate-2 = Be(Salicylate)2-2 + log_k 23.25 + delta_h 0 kJ + -gamma 0 0 # Id: 1109952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Mg+2 + Salicylate-2 = Mg(Salicylate) - log_k 5.76 - delta_h 0 kJ - -gamma 0 0 + log_k 5.76 + delta_h 0 kJ + -gamma 0 0 # Id: 4609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 # Id: 4609952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ca+2 + Salicylate-2 = Ca(Salicylate) - log_k 4.05 - delta_h 0 kJ - -gamma 0 0 + log_k 4.05 + delta_h 0 kJ + -gamma 0 0 # Id: 1509951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ - log_k 14.3 - delta_h 0 kJ - -gamma 0 0 + log_k 14.3 + delta_h 0 kJ + -gamma 0 0 # Id: 1509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ - log_k 13.9 - delta_h 0 kJ - -gamma 0 0 + log_k 13.9 + delta_h 0 kJ + -gamma 0 0 # Id: 1009951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Glutamate-2 = H(Glutamate)- - log_k 9.96 - delta_h -41.0032 kJ - -gamma 0 0 + log_k 9.96 + delta_h -41.0032 kJ + -gamma 0 0 # Id: 3309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Glutamate-2 = H2(Glutamate) - log_k 14.26 - delta_h -43.5136 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Glutamate-2 = H2(Glutamate) + log_k 14.26 + delta_h -43.5136 kJ + -gamma 0 0 # Id: 3309962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Glutamate-2 = H3(Glutamate)+ - log_k 16.42 - delta_h -46.8608 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3 H+ + Glutamate-2 = H3(Glutamate)+ + log_k 16.42 + delta_h -46.8608 kJ + -gamma 0 0 # Id: 3309963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Glutamate-2 = Pb(Glutamate) - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 # Id: 6009961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2 - log_k 8.61 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2 Glutamate-2 = Pb(Glutamate)2-2 + log_k 8.61 + delta_h 0 kJ + -gamma 0 0 # Id: 6009962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ - log_k 14.08 - delta_h 0 kJ - -gamma 0 0 + log_k 14.08 + delta_h 0 kJ + -gamma 0 0 # Id: 6009963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 - log_k 13.07 - delta_h 0 kJ - -gamma 0 0 + log_k 13.07 + delta_h 0 kJ + -gamma 0 0 # Id: 309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Glutamate-2 = Zn(Glutamate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 # Id: 9509961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2 - log_k 9.13 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2 Glutamate-2 = Zn(Glutamate)2-2 + log_k 9.13 + delta_h 0 kJ + -gamma 0 0 # Id: 9509962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4 - log_k 9.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3 Glutamate-2 = Zn(Glutamate)3-4 + log_k 9.8 + delta_h 0 kJ + -gamma 0 0 # Id: 9509963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Glutamate-2 = Cd(Glutamate) - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 # Id: 1609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2 - log_k 7.59 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Glutamate-2 = Cd(Glutamate)2-2 + log_k 7.59 + delta_h 0 kJ + -gamma 0 0 # Id: 1609962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O - log_k 19.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glutamate-2 + 2 H+ = Hg(Glutamate) + 2 H2O + log_k 19.8 + delta_h 0 kJ + -gamma 0 0 # Id: 3619961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2 Glutamate-2 + 2 H+ = Hg(Glutamate)2-2 + 2 H2O + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 # Id: 3619962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + Glutamate-2 = Cu(Glutamate) - log_k 9.17 - delta_h -20.92 kJ - -gamma 0 0 + log_k 9.17 + delta_h -20.92 kJ + -gamma 0 0 # Id: 2319961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2 - log_k 15.78 - delta_h -48.116 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Glutamate-2 = Cu(Glutamate)2-2 + log_k 15.78 + delta_h -48.116 kJ + -gamma 0 0 # Id: 2319962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ - log_k 13.3 - delta_h -28.0328 kJ - -gamma 0 0 + log_k 13.3 + delta_h -28.0328 kJ + -gamma 0 0 # Id: 2319963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Glutamate-2 = Ag(Glutamate)- - log_k 4.22 - delta_h 0 kJ - -gamma 0 0 + log_k 4.22 + delta_h 0 kJ + -gamma 0 0 # Id: 209961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3 - log_k 7.36 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Glutamate-2 = Ag(Glutamate)2-3 + log_k 7.36 + delta_h 0 kJ + -gamma 0 0 # Id: 209962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Ag+ + Glutamate-2 = Ag2(Glutamate) - log_k 3.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2 Ag+ + Glutamate-2 = Ag2(Glutamate) + log_k 3.4 + delta_h 0 kJ + -gamma 0 0 # Id: 209963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Glutamate-2 = Ni(Glutamate) - log_k 6.47 - delta_h 0 kJ - -gamma 0 0 + log_k 6.47 + delta_h 0 kJ + -gamma 0 0 # Id: 5409961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2 - log_k 10.7 - delta_h -30.9616 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Glutamate-2 = Ni(Glutamate)2-2 + log_k 10.7 + delta_h -30.9616 kJ + -gamma 0 0 # Id: 5409962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Glutamate-2 = Co(Glutamate) - log_k 5.4178 - delta_h 0 kJ - -gamma 0 0 + log_k 5.4178 + delta_h 0 kJ + -gamma 0 0 # Id: 2009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Co+2 + 2Glutamate-2 = Co(Glutamate)2-2 - log_k 8.7178 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Glutamate-2 = Co(Glutamate)2-2 + log_k 8.7178 + delta_h 0 kJ + -gamma 0 0 # Id: 2009962 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Mn+2 + Glutamate-2 = Mn(Glutamate) - log_k 4.95 - delta_h 0 kJ - -gamma 0 0 + log_k 4.95 + delta_h 0 kJ + -gamma 0 0 # Id: 4709961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2 - log_k 8.48 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + 2 Glutamate-2 = Mn(Glutamate)2-2 + log_k 8.48 + delta_h 0 kJ + -gamma 0 0 # Id: 4709962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O - log_k 22.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 2 H+ = Cr(Glutamate)+ + 2 H2O + log_k 22.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2119961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O - log_k 30.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2 Glutamate-2 + 2 H+ = Cr(Glutamate)2- + 2 H2O + log_k 30.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2119962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O - log_k 25.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 3 H+ = CrH(Glutamate)+2 + 2 H2O + log_k 25.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2119963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Glutamate-2 = Mg(Glutamate) - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 # Id: 4609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glutamate-2 = Ca(Glutamate) - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 # Id: 1509961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ - log_k 11.13 - delta_h 0 kJ - -gamma 0 0 + log_k 11.13 + delta_h 0 kJ + -gamma 0 0 # Id: 1509962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Glutamate-2 = Sr(Glutamate) - log_k 2.2278 - delta_h 0 kJ - -gamma 0 0 + log_k 2.2278 + delta_h 0 kJ + -gamma 0 0 # Id: 8009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Glutamate-2 = Ba(Glutamate) - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 # Id: 1009961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Phthalate-2 = H(Phthalate)- - log_k 5.408 - delta_h 2.1757 kJ - -gamma 0 0 + log_k 5.408 + delta_h 2.1757 kJ + -gamma 0 0 # Id: 3309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Phthalate-2 = H2(Phthalate) - log_k 8.358 - delta_h 4.8534 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Phthalate-2 = H2(Phthalate) + log_k 8.358 + delta_h 4.8534 kJ + -gamma 0 0 # Id: 3309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Phthalate-2 = Pb(Phthalate) - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 # Id: 6009971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2 - log_k 4.83 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2 Phthalate-2 = Pb(Phthalate)2-2 + log_k 4.83 + delta_h 0 kJ + -gamma 0 0 # Id: 6009972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ - log_k 6.98 - delta_h 0 kJ - -gamma 0 0 + log_k 6.98 + delta_h 0 kJ + -gamma 0 0 # Id: 6009973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Phthalate-2 = Al(Phthalate)+ - log_k 4.56 - delta_h 0 kJ - -gamma 0 0 + log_k 4.56 + delta_h 0 kJ + -gamma 0 0 # Id: 309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Phthalate-2 = Al(Phthalate)2- - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2 Phthalate-2 = Al(Phthalate)2- + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 # Id: 309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Phthalate-2 = Zn(Phthalate) - log_k 2.91 - delta_h 13.3888 kJ - -gamma 0 0 + log_k 2.91 + delta_h 13.3888 kJ + -gamma 0 0 # Id: 9509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Phthalate-2 = Zn(Phthalate)2-2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 # Id: 9509972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Phthalate-2 = Cd(Phthalate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 # Id: 1609971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 # Id: 1609973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Phthalate-2 = Cd(Phthalate)2-2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 # Id: 1609972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Phthalate-2 = Cu(Phthalate) - log_k 4.02 - delta_h 8.368 kJ - -gamma 0 0 + log_k 4.02 + delta_h 8.368 kJ + -gamma 0 0 # Id: 2319971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ - log_k 7.1 - delta_h 3.8493 kJ - -gamma 0 0 + log_k 7.1 + delta_h 3.8493 kJ + -gamma 0 0 # Id: 2319970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2 - log_k 5.3 - delta_h 15.8992 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Phthalate-2 = Cu(Phthalate)2-2 + log_k 5.3 + delta_h 15.8992 kJ + -gamma 0 0 # Id: 2319972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Phthalate-2 = Ni(Phthalate) - log_k 2.95 - delta_h 7.5312 kJ - -gamma 0 0 + log_k 2.95 + delta_h 7.5312 kJ + -gamma 0 0 # Id: 5409971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 # Id: 5409972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Phthalate-2 = Co(Phthalate) - log_k 2.83 - delta_h 7.9 kJ - -gamma 0 0 + log_k 2.83 + delta_h 7.9 kJ + -gamma 0 0 # Id: 2009971 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ - log_k 7.227 - delta_h 0 kJ - -gamma 0 0 + log_k 7.227 + delta_h 0 kJ + -gamma 0 0 # Id: 2009972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 Mn+2 + Phthalate-2 = Mn(Phthalate) - log_k 2.74 - delta_h 10.0416 kJ - -gamma 0 0 + log_k 2.74 + delta_h 10.0416 kJ + -gamma 0 0 # Id: 4709971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O - log_k 16.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Phthalate-2 + 2 H+ = Cr(Phthalate)+ + 2 H2O + log_k 16.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2119971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = Cr(Phthalate)2- + 2 H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2119972 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O - log_k 23.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = Cr(Phthalate)3-3 + 2 H2O + log_k 23.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2119973 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Be+2 + Phthalate-2 = Be(Phthalate) - log_k 4.8278 - delta_h 0 kJ - -gamma 0 0 + log_k 4.8278 + delta_h 0 kJ + -gamma 0 0 # Id: 1109971 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Be+2 + 2Phthalate-2 = Be(Phthalate)2-2 - log_k 6.5478 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 Phthalate-2 = Be(Phthalate)2-2 + log_k 6.5478 + delta_h 0 kJ + -gamma 0 0 # Id: 1109972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Mg+2 + Phthalate-2 = Mg(Phthalate) - log_k 2.49 - delta_h 0 kJ - -gamma 0 0 + log_k 2.49 + delta_h 0 kJ + -gamma 0 0 # Id: 4609971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ca+2 + Phthalate-2 = Ca(Phthalate) - log_k 2.45 - delta_h 0 kJ - -gamma 0 0 + log_k 2.45 + delta_h 0 kJ + -gamma 0 0 # Id: 1509970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 # Id: 1509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Phthalate-2 = Ba(Phthalate) - log_k 2.33 - delta_h 0 kJ - -gamma 0 0 + log_k 2.33 + delta_h 0 kJ + -gamma 0 0 # Id: 1009971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Phthalate-2 = Na(Phthalate)- - log_k 0.8 - delta_h 4.184 kJ - -gamma 0 0 + log_k 0.8 + delta_h 4.184 kJ + -gamma 0 0 # Id: 5009970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Phthalate-2 = K(Phthalate)- - log_k 0.7 - delta_h 3.7656 kJ - -gamma 0 0 + log_k 0.7 + delta_h 3.7656 kJ + -gamma 0 0 # Id: 4109971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: PHASES Sulfur - S + H+ + 2e- = HS- - log_k -2.1449 - delta_h -16.3 kJ + S + H+ + 2 e- = HS- + log_k -2.1449 + delta_h -16.3 kJ Semetal(hex - Se + H+ + 2e- = HSe- - log_k -7.7084 - delta_h 15.9 kJ + Se + H+ + 2 e- = HSe- + log_k -7.7084 + delta_h 15.9 kJ Semetal(am) - Se + H+ + 2e- = HSe- - log_k -7.1099 - delta_h 10.8784 kJ + Se + H+ + 2 e- = HSe- + log_k -7.1099 + delta_h 10.8784 kJ Sbmetal - Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- - log_k -11.6889 - delta_h 83.89 kJ + Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e- + log_k -11.6889 + delta_h 83.89 kJ Snmetal(wht) - Sn + 2H2O = Sn(OH)2 + 2H+ + 2e- - log_k -2.3266 - delta_h -0 kJ + Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e- + log_k -2.3266 + delta_h -0 kJ Pbmetal - Pb = Pb+2 + 2e- - log_k 4.2462 - delta_h 0.92 kJ + Pb = Pb+2 + 2 e- + log_k 4.2462 + delta_h 0.92 kJ Tlmetal Tl = Tl+ + e- - log_k 5.6762 - delta_h 5.36 kJ + log_k 5.6762 + delta_h 5.36 kJ Znmetal - Zn = Zn+2 + 2e- - log_k 25.7886 - delta_h -153.39 kJ + Zn = Zn+2 + 2 e- + log_k 25.7886 + delta_h -153.39 kJ Cdmetal(alpha) - Cd = Cd+2 + 2e- - log_k 13.5147 - delta_h -75.33 kJ + Cd = Cd+2 + 2 e- + log_k 13.5147 + delta_h -75.33 kJ Cdmetal(gamma) - Cd = Cd+2 + 2e- - log_k 13.618 - delta_h -75.92 kJ + Cd = Cd+2 + 2 e- + log_k 13.618 + delta_h -75.92 kJ Hgmetal(l) - Hg = 0.5Hg2+2 + e- - log_k -13.4517 - delta_h 83.435 kJ + Hg = 0.5 Hg2+2 + e- + log_k -13.4517 + delta_h 83.435 kJ Cumetal Cu = Cu+ + e- - log_k -8.756 - delta_h 71.67 kJ + log_k -8.756 + delta_h 71.67 kJ Agmetal Ag = Ag+ + e- - log_k -13.5065 - delta_h 105.79 kJ + log_k -13.5065 + delta_h 105.79 kJ Crmetal - Cr = Cr+2 + 2e- - log_k 30.4831 - delta_h -172 kJ + Cr = Cr+2 + 2 e- + log_k 30.4831 + delta_h -172 kJ Vmetal - V = V+3 + 3e- - log_k 44.0253 - delta_h -259 kJ + V = V+3 + 3 e- + log_k 44.0253 + delta_h -259 kJ Stibnite - Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS- - log_k -50.46 - delta_h 293.78 kJ + Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- + log_k -50.46 + delta_h 293.78 kJ Orpiment - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -61.0663 - delta_h 350.68 kJ + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -61.0663 + delta_h 350.68 kJ Realgar - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- - log_k -19.747 - delta_h 127.8 kJ + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- + log_k -19.747 + delta_h 127.8 kJ SnS - SnS + 2H2O = Sn(OH)2 + H+ + HS- - log_k -19.114 - delta_h -0 kJ + SnS + 2 H2O = Sn(OH)2 + H+ + HS- + log_k -19.114 + delta_h -0 kJ SnS2 - SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS- - log_k -57.4538 - delta_h -0 kJ + SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS- + log_k -57.4538 + delta_h -0 kJ Galena PbS + H+ = Pb+2 + HS- - log_k -13.97 - delta_h 80 kJ + log_k -13.97 + delta_h 80 kJ Tl2S - Tl2S + H+ = 2Tl+ + HS- - log_k -7.19 - delta_h 91.52 kJ + Tl2S + H+ = 2 Tl+ + HS- + log_k -7.19 + delta_h 91.52 kJ ZnS(am) ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 15.3553 kJ + log_k -9.052 + delta_h 15.3553 kJ Sphalerite ZnS + H+ = Zn+2 + HS- - log_k -11.45 - delta_h 30 kJ + log_k -11.45 + delta_h 30 kJ Wurtzite ZnS + H+ = Zn+2 + HS- - log_k -8.95 - delta_h 21.171 kJ + log_k -8.95 + delta_h 21.171 kJ Greenockite CdS + H+ = Cd+2 + HS- - log_k -14.36 - delta_h 55 kJ + log_k -14.36 + delta_h 55 kJ Hg2S Hg2S + H+ = Hg2+2 + HS- - log_k -11.6765 - delta_h 69.7473 kJ + log_k -11.6765 + delta_h 69.7473 kJ Cinnabar - HgS + 2H2O = Hg(OH)2 + H+ + HS- - log_k -45.694 - delta_h 253.76 kJ + HgS + 2 H2O = Hg(OH)2 + H+ + HS- + log_k -45.694 + delta_h 253.76 kJ Metacinnabar - HgS + 2H2O = Hg(OH)2 + H+ + HS- - log_k -45.094 - delta_h 253.72 kJ + HgS + 2 H2O = Hg(OH)2 + H+ + HS- + log_k -45.094 + delta_h 253.72 kJ Chalcocite - Cu2S + H+ = 2Cu+ + HS- - log_k -34.92 - delta_h 168 kJ + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.92 + delta_h 168 kJ Djurleite - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.92 - delta_h 200.334 kJ + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 + delta_h 200.334 kJ Anilite - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 - delta_h 182.15 kJ + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 + delta_h 182.15 kJ BlaubleiII - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 - delta_h -0 kJ + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 + delta_h -0 kJ BlaubleiI - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 - delta_h -0 kJ + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 + delta_h -0 kJ Covellite CuS + H+ = Cu+2 + HS- - log_k -22.3 - delta_h 97 kJ + log_k -22.3 + delta_h 97 kJ Chalcopyrite - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.27 - delta_h 148.448 kJ + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 148.448 kJ Acanthite - Ag2S + H+ = 2Ag+ + HS- - log_k -36.22 - delta_h 227 kJ + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.22 + delta_h 227 kJ NiS(alpha) NiS + H+ = Ni+2 + HS- - log_k -5.6 - delta_h -0 kJ + log_k -5.6 + delta_h -0 kJ NiS(beta) NiS + H+ = Ni+2 + HS- - log_k -11.1 - delta_h -0 kJ + log_k -11.1 + delta_h -0 kJ NiS(gamma) NiS + H+ = Ni+2 + HS- - log_k -12.8 - delta_h -0 kJ + log_k -12.8 + delta_h -0 kJ CoS(alpha) CoS + H+ = Co+2 + HS- - log_k -7.44 - delta_h -0 kJ + log_k -7.44 + delta_h -0 kJ CoS(beta) CoS + H+ = Co+2 + HS- - log_k -11.07 - delta_h -0 kJ + log_k -11.07 + delta_h -0 kJ FeS(ppt) FeS + H+ = Fe+2 + HS- - log_k -2.95 - delta_h -11 kJ + log_k -2.95 + delta_h -11 kJ Greigite - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 - delta_h -0 kJ + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 + delta_h -0 kJ Mackinawite FeS + H+ = Fe+2 + HS- - log_k -3.6 - delta_h -0 kJ + log_k -3.6 + delta_h -0 kJ Pyrite - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.5082 - delta_h 49.844 kJ + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.5082 + delta_h 49.844 kJ MnS(grn) MnS + H+ = Mn+2 + HS- - log_k 0.17 - delta_h -32 kJ + log_k 0.17 + delta_h -32 kJ MnS(pnk) MnS + H+ = Mn+2 + HS- - log_k 3.34 - delta_h -0 kJ + log_k 3.34 + delta_h -0 kJ MoS2 - MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e- - log_k -70.2596 - delta_h 389.02 kJ + MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e- + log_k -70.2596 + delta_h 389.02 kJ BeS BeS + H+ = Be+2 + HS- - log_k 19.38 - delta_h -0 kJ + log_k 19.38 + delta_h -0 kJ BaS BaS + H+ = Ba+2 + HS- - log_k 16.18 - delta_h -0 kJ + log_k 16.18 + delta_h -0 kJ Hg2(Cyanide)2 - Hg2(Cyanide)2 = Hg2+2 + 2Cyanide- - log_k -39.3 - delta_h -0 kJ + Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide- + log_k -39.3 + delta_h -0 kJ CuCyanide CuCyanide = Cu+ + Cyanide- - log_k -19.5 - delta_h -19 kJ + log_k -19.5 + delta_h -19 kJ AgCyanide AgCyanide = Ag+ + Cyanide- - log_k -15.74 - delta_h 110.395 kJ + log_k -15.74 + delta_h 110.395 kJ Ag2(Cyanide)2 - Ag2(Cyanide)2 = 2Ag+ + 2Cyanide- - log_k -11.3289 - delta_h -0 kJ + Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide- + log_k -11.3289 + delta_h -0 kJ NaCyanide(cubic) NaCyanide = Cyanide- + Na+ - log_k 1.6012 - delta_h 0.969 kJ + log_k 1.6012 + delta_h 0.969 kJ KCyanide(cubic) KCyanide = Cyanide- + K+ - log_k 1.4188 - delta_h 11.93 kJ + log_k 1.4188 + delta_h 11.93 kJ Pb2Fe(Cyanide)6 - Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide- - log_k -53.42 - delta_h -0 kJ + Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide- + log_k -53.42 + delta_h -0 kJ Zn2Fe(Cyanide)6 - Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide- - log_k -51.08 - delta_h -0 kJ + Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide- + log_k -51.08 + delta_h -0 kJ Cd2Fe(Cyanide)6 - Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide- - log_k -52.78 - delta_h -0 kJ + Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide- + log_k -52.78 + delta_h -0 kJ Ag4Fe(Cyanide)6 - Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide- - log_k -79.47 - delta_h -0 kJ + Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide- + log_k -79.47 + delta_h -0 kJ Ag3Fe(Cyanide)6 - Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide- - log_k -72.7867 - delta_h -0 kJ + Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide- + log_k -72.7867 + delta_h -0 kJ Mn3(Fe(Cyanide)6)2 - Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide- - log_k -105.4 - delta_h -0 kJ + Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide- + log_k -105.4 + delta_h -0 kJ Sb2Se3 - Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ - log_k -67.7571 - delta_h 343.046 kJ + Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+ + log_k -67.7571 + delta_h 343.046 kJ SnSe - SnSe + 2H2O = Sn(OH)2 + H+ + HSe- - log_k -30.494 - delta_h -0 kJ + SnSe + 2 H2O = Sn(OH)2 + H+ + HSe- + log_k -30.494 + delta_h -0 kJ SnSe2 - SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe- - log_k -65.1189 - delta_h -0 kJ + SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe- + log_k -65.1189 + delta_h -0 kJ Clausthalite PbSe + H+ = Pb+2 + HSe- - log_k -27.1 - delta_h 119.72 kJ + log_k -27.1 + delta_h 119.72 kJ Tl2Se - Tl2Se + H+ = 2Tl+ + HSe- - log_k -18.1 - delta_h 85.62 kJ + Tl2Se + H+ = 2 Tl+ + HSe- + log_k -18.1 + delta_h 85.62 kJ ZnSe ZnSe + H+ = Zn+2 + HSe- - log_k -14.4 - delta_h 25.51 kJ + log_k -14.4 + delta_h 25.51 kJ CdSe CdSe + H+ = Cd+2 + HSe- - log_k -20.2 - delta_h 75.9814 kJ + log_k -20.2 + delta_h 75.9814 kJ HgSe - HgSe + 2H2O = Hg(OH)2 + H+ + HSe- - log_k -55.694 - delta_h -0 kJ + HgSe + 2 H2O = Hg(OH)2 + H+ + HSe- + log_k -55.694 + delta_h -0 kJ Cu2Se(alpha) - Cu2Se + H+ = 2Cu+ + HSe- - log_k -45.8 - delta_h 214.263 kJ + Cu2Se + H+ = 2 Cu+ + HSe- + log_k -45.8 + delta_h 214.263 kJ Cu3Se2 - Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 - log_k -63.4911 - delta_h 340.327 kJ + Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2 + log_k -63.4911 + delta_h 340.327 kJ CuSe CuSe + H+ = Cu+2 + HSe- - log_k -33.1 - delta_h 121.127 kJ + log_k -33.1 + delta_h 121.127 kJ CuSe2 - CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 - log_k -33.3655 - delta_h 140.582 kJ + CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2 + log_k -33.3655 + delta_h 140.582 kJ Ag2Se - Ag2Se + H+ = 2Ag+ + HSe- - log_k -48.7 - delta_h 265.48 kJ + Ag2Se + H+ = 2 Ag+ + HSe- + log_k -48.7 + delta_h 265.48 kJ NiSe NiSe + H+ = Ni+2 + HSe- - log_k -17.7 - delta_h -0 kJ + log_k -17.7 + delta_h -0 kJ CoSe CoSe + H+ = Co+2 + HSe- - log_k -16.2 - delta_h -0 kJ + log_k -16.2 + delta_h -0 kJ FeSe FeSe + H+ = Fe+2 + HSe- - log_k -11 - delta_h 2.092 kJ + log_k -11 + delta_h 2.092 kJ Ferroselite - FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 - log_k -18.5959 - delta_h 47.2792 kJ + FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2 + log_k -18.5959 + delta_h 47.2792 kJ MnSe MnSe + H+ = Mn+2 + HSe- - log_k 3.5 - delta_h -98.15 kJ + log_k 3.5 + delta_h -98.15 kJ AlSb - AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ - log_k 65.6241 - delta_h -0 kJ + AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+ + log_k 65.6241 + delta_h -0 kJ ZnSb - ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ - log_k 11.0138 - delta_h -54.8773 kJ + ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+ + log_k 11.0138 + delta_h -54.8773 kJ CdSb - CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 - log_k -0.3501 - delta_h 22.36 kJ + CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2 + log_k -0.3501 + delta_h 22.36 kJ Cu2Sb:3H2O - Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 - log_k -34.8827 - delta_h 233.237 kJ + Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 233.237 kJ Cu3Sb - Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ - log_k -42.5937 - delta_h 308.131 kJ + Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+ + log_k -42.5937 + delta_h 308.131 kJ #Ag4Sb # Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ # log_k -56.1818 # delta_h -0 kJ Breithauptite - NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 - log_k -18.5225 - delta_h 96.0019 kJ + NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2 + log_k -18.5225 + delta_h 96.0019 kJ MnSb - MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ - log_k -2.9099 - delta_h 21.1083 kJ + MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+ + log_k -2.9099 + delta_h 21.1083 kJ Mn2Sb - Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ - log_k 61.0796 - delta_h -0 kJ + Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+ + log_k 61.0796 + delta_h -0 kJ USb2 - USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ - log_k 29.5771 - delta_h -103.56 kJ + USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+ + log_k 29.5771 + delta_h -103.56 kJ U3Sb4 - U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ - log_k 152.383 - delta_h -986.04 kJ + U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+ + log_k 152.383 + delta_h -986.04 kJ Mg2Sb3 - Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- - log_k 74.6838 - delta_h -0 kJ + Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e- + log_k 74.6838 + delta_h -0 kJ Ca3Sb2 - Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- - log_k 142.974 - delta_h -732.744 kJ + Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e- + log_k 142.974 + delta_h -732.744 kJ NaSb - NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- - log_k 23.1658 - delta_h -93.45 kJ + NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e- + log_k 23.1658 + delta_h -93.45 kJ Na3Sb - Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- - log_k 94.4517 - delta_h -432.13 kJ + Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e- + log_k 94.4517 + delta_h -432.13 kJ SeO2 SeO2 + H2O = HSeO3- + H+ - log_k 0.1246 - delta_h 1.4016 kJ + log_k 0.1246 + delta_h 1.4016 kJ SeO3 - SeO3 + H2O = SeO4-2 + 2H+ - log_k 21.044 - delta_h -146.377 kJ + SeO3 + H2O = SeO4-2 + 2 H+ + log_k 21.044 + delta_h -146.377 kJ Sb2O5 - Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ - log_k -9.6674 - delta_h -0 kJ + Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+ + log_k -9.6674 + delta_h -0 kJ SbO2 - SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ - log_k -27.8241 - delta_h -0 kJ + SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+ + log_k -27.8241 + delta_h -0 kJ Sb2O4 - Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 - log_k 3.4021 - delta_h -68.04 kJ + Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3 + log_k 3.4021 + delta_h -68.04 kJ Sb4O6(cubic) - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -18.2612 - delta_h 61.1801 kJ + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -18.2612 + delta_h 61.1801 kJ Sb4O6(orth) - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -17.9012 - delta_h 37.6801 kJ + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -17.9012 + delta_h 37.6801 kJ Sb(OH)3 Sb(OH)3 = Sb(OH)3 - log_k -7.1099 - delta_h 30.1248 kJ + log_k -7.1099 + delta_h 30.1248 kJ Senarmontite - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -12.3654 - delta_h 30.6478 kJ + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -12.3654 + delta_h 30.6478 kJ Valentinite - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -8.4806 - delta_h 19.0163 kJ + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -8.4806 + delta_h 19.0163 kJ Chalcedony - SiO2 + 2H2O = H4SiO4 - log_k -3.55 - delta_h 19.7 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 + delta_h 19.7 kJ Cristobalite - SiO2 + 2H2O = H4SiO4 - log_k -3.35 - delta_h 20.006 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -3.35 + delta_h 20.006 kJ Quartz - SiO2 + 2H2O = H4SiO4 - log_k -4 - delta_h 22.36 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -4 + delta_h 22.36 kJ SiO2(am-gel) - SiO2 + 2H2O = H4SiO4 - log_k -2.71 - delta_h 14 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 + delta_h 14 kJ SiO2(am-ppt) - SiO2 + 2H2O = H4SiO4 - log_k -2.74 - delta_h 15.15 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -2.74 + delta_h 15.15 kJ SnO SnO + H2O = Sn(OH)2 - log_k -4.9141 - delta_h -0 kJ + log_k -4.9141 + delta_h -0 kJ SnO2 - SnO2 + 4H2O = Sn(OH)6-2 + 2H+ - log_k -28.9749 - delta_h -0 kJ + SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+ + log_k -28.9749 + delta_h -0 kJ Sn(OH)2 Sn(OH)2 = Sn(OH)2 - log_k -5.4309 - delta_h -0 kJ + log_k -5.4309 + delta_h -0 kJ Sn(OH)4 - Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+ - log_k -22.2808 - delta_h -0 kJ + Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+ + log_k -22.2808 + delta_h -0 kJ H2Sn(OH)6 - H2Sn(OH)6 = Sn(OH)6-2 + 2H+ - log_k -23.5281 - delta_h -0 kJ + H2Sn(OH)6 = Sn(OH)6-2 + 2 H+ + log_k -23.5281 + delta_h -0 kJ Massicot - PbO + 2H+ = Pb+2 + H2O - log_k 12.894 - delta_h -66.848 kJ + PbO + 2 H+ = Pb+2 + H2O + log_k 12.894 + delta_h -66.848 kJ Litharge - PbO + 2H+ = Pb+2 + H2O - log_k 12.694 - delta_h -65.501 kJ + PbO + 2 H+ = Pb+2 + H2O + log_k 12.694 + delta_h -65.501 kJ PbO:0.3H2O - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.98 - delta_h -0 kJ + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 + delta_h -0 kJ Plattnerite - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.6001 - delta_h -296.27 kJ + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.6001 + delta_h -296.27 kJ Pb(OH)2 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 - delta_h -58.5342 kJ + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 + delta_h -58.5342 kJ Pb2O(OH)2 - Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.188 - delta_h -0 kJ + Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.188 + delta_h -0 kJ Al(OH)3(am) - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.8 - delta_h -111 kJ + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 + delta_h -111 kJ Boehmite - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.578 - delta_h -117.696 kJ + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.578 + delta_h -117.696 kJ Diaspore - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.873 - delta_h -103.052 kJ + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.873 + delta_h -103.052 kJ Gibbsite - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.291 - delta_h -95.3952 kJ + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.291 + delta_h -95.3952 kJ Tl2O - Tl2O + 2H+ = 2Tl+ + H2O - log_k 27.0915 - delta_h -96.41 kJ + Tl2O + 2 H+ = 2 Tl+ + H2O + log_k 27.0915 + delta_h -96.41 kJ TlOH TlOH + H+ = Tl+ + H2O - log_k 12.9186 - delta_h -41.57 kJ + log_k 12.9186 + delta_h -41.57 kJ Avicennite - Tl2O3 + 3H2O = 2Tl(OH)3 - log_k -13 - delta_h -0 kJ + Tl2O3 + 3 H2O = 2 Tl(OH)3 + log_k -13 + delta_h -0 kJ Tl(OH)3 Tl(OH)3 = Tl(OH)3 - log_k -5.441 - delta_h -0 kJ + log_k -5.441 + delta_h -0 kJ Zn(OH)2(am) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.474 - delta_h -80.62 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.474 + delta_h -80.62 kJ Zn(OH)2 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 - delta_h -0 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 + delta_h -0 kJ Zn(OH)2(beta) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.754 - delta_h -83.14 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.754 + delta_h -83.14 kJ Zn(OH)2(gamma) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.734 - delta_h -0 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.734 + delta_h -0 kJ Zn(OH)2(epsilon) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.534 - delta_h -81.8 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.534 + delta_h -81.8 kJ ZnO(active) - ZnO + 2H+ = Zn+2 + H2O - log_k 11.1884 - delta_h -88.76 kJ + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.1884 + delta_h -88.76 kJ Zincite - ZnO + 2H+ = Zn+2 + H2O - log_k 11.334 - delta_h -89.62 kJ + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.334 + delta_h -89.62 kJ Cd(OH)2(am) - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.73 - delta_h -86.9017 kJ + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -86.9017 kJ Cd(OH)2 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.644 - delta_h -94.62 kJ + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.644 + delta_h -94.62 kJ Monteponite - CdO + 2H+ = Cd+2 + H2O - log_k 15.1034 - delta_h -103.4 kJ + CdO + 2 H+ = Cd+2 + H2O + log_k 15.1034 + delta_h -103.4 kJ Hg2(OH)2 - Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O - log_k 5.2603 - delta_h -0 kJ + Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O + log_k 5.2603 + delta_h -0 kJ Montroydite HgO + H2O = Hg(OH)2 - log_k -3.64 - delta_h -38.9 kJ + log_k -3.64 + delta_h -38.9 kJ Hg(OH)2 Hg(OH)2 = Hg(OH)2 - log_k -3.4963 - delta_h -0 kJ + log_k -3.4963 + delta_h -0 kJ Cuprite - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.406 - delta_h -124.02 kJ + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.406 + delta_h -124.02 kJ Cu(OH)2 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.674 - delta_h -56.42 kJ + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.674 + delta_h -56.42 kJ Tenorite - CuO + 2H+ = Cu+2 + H2O - log_k 7.644 - delta_h -64.867 kJ + CuO + 2 H+ = Cu+2 + H2O + log_k 7.644 + delta_h -64.867 kJ Ag2O - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.574 - delta_h -45.62 kJ + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.574 + delta_h -45.62 kJ Ni(OH)2 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 12.794 - delta_h -95.96 kJ + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.794 + delta_h -95.96 kJ Bunsenite - NiO + 2H+ = Ni+2 + H2O - log_k 12.4456 - delta_h -100.13 kJ + NiO + 2 H+ = Ni+2 + H2O + log_k 12.4456 + delta_h -100.13 kJ CoO - CoO + 2H+ = Co+2 + H2O - log_k 13.5864 - delta_h -106.295 kJ + CoO + 2 H+ = Co+2 + H2O + log_k 13.5864 + delta_h -106.295 kJ Co(OH)2 - Co(OH)2 + 2H+ = Co+2 + 2H2O - log_k 13.094 - delta_h -0 kJ + Co(OH)2 + 2 H+ = Co+2 + 2 H2O + log_k 13.094 + delta_h -0 kJ Co(OH)3 - Co(OH)3 + 3H+ = Co+3 + 3H2O - log_k -2.309 - delta_h -92.43 kJ + Co(OH)3 + 3 H+ = Co+3 + 3 H2O + log_k -2.309 + delta_h -92.43 kJ #Wustite-0.11 # WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O # log_k 11.6879 # delta_h -103.938 kJ Fe(OH)2 - Fe(OH)2 + 2H+ = Fe+2 + 2H2O - log_k 13.564 - delta_h -0 kJ + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.564 + delta_h -0 kJ Ferrihydrite - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 3.191 - delta_h -73.374 kJ + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 3.191 + delta_h -73.374 kJ Fe3(OH)8 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 - delta_h -0 kJ + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 + delta_h -0 kJ Goethite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 0.491 - delta_h -60.5843 kJ + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.491 + delta_h -60.5843 kJ Pyrolusite - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 41.38 - delta_h -272 kJ + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 41.38 + delta_h -272 kJ Birnessite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 18.091 - delta_h -0 kJ + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 18.091 + delta_h -0 kJ Nsutite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 17.504 - delta_h -0 kJ + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 17.504 + delta_h -0 kJ Pyrochroite - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.194 - delta_h -97.0099 kJ + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.194 + delta_h -97.0099 kJ Manganite - MnOOH + 3H+ + e- = Mn+2 + 2H2O - log_k 25.34 - delta_h -0 kJ + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 + delta_h -0 kJ Cr(OH)2 - Cr(OH)2 + 2H+ = Cr+2 + 2H2O - log_k 10.8189 - delta_h -35.6058 kJ + Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O + log_k 10.8189 + delta_h -35.6058 kJ Cr(OH)3(am) Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k -0.75 - delta_h -0 kJ + log_k -0.75 + delta_h -0 kJ Cr(OH)3 Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k 1.3355 - delta_h -29.7692 kJ + log_k 1.3355 + delta_h -29.7692 kJ CrO3 - CrO3 + H2O = CrO4-2 + 2H+ - log_k -3.2105 - delta_h -5.2091 kJ + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.2105 + delta_h -5.2091 kJ MoO3 - MoO3 + H2O = MoO4-2 + 2H+ - log_k -8 - delta_h -0 kJ + MoO3 + H2O = MoO4-2 + 2 H+ + log_k -8 + delta_h -0 kJ VO - VO + 2H+ = V+3 + H2O + e- - log_k 14.7563 - delta_h -113.041 kJ + VO + 2 H+ = V+3 + H2O + e- + log_k 14.7563 + delta_h -113.041 kJ V(OH)3 - V(OH)3 + 3H+ = V+3 + 3H2O - log_k 7.591 - delta_h -0 kJ + V(OH)3 + 3 H+ = V+3 + 3 H2O + log_k 7.591 + delta_h -0 kJ VO(OH)2 - VO(OH)2 + 2H+ = VO+2 + 2H2O - log_k 5.1506 - delta_h -0 kJ + VO(OH)2 + 2 H+ = VO+2 + 2 H2O + log_k 5.1506 + delta_h -0 kJ Uraninite - UO2 + 4H+ = U+4 + 2H2O - log_k -4.6693 - delta_h -77.86 kJ + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.6693 + delta_h -77.86 kJ UO2(am) - UO2 + 4H+ = U+4 + 2H2O - log_k 0.934 - delta_h -109.746 kJ + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.934 + delta_h -109.746 kJ UO3 - UO3 + 2H+ = UO2+2 + H2O - log_k 7.7 - delta_h -81.0299 kJ + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.7 + delta_h -81.0299 kJ Gummite - UO3 + 2H+ = UO2+2 + H2O - log_k 7.6718 - delta_h -81.0299 kJ + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.6718 + delta_h -81.0299 kJ UO2(OH)2(beta) - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.6116 - delta_h -56.7599 kJ + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.6116 + delta_h -56.7599 kJ Schoepite - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.994 - delta_h -49.79 kJ + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.994 + delta_h -49.79 kJ Be(OH)2(am) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 7.194 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 7.194 + delta_h -0 kJ Be(OH)2(alpha) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 6.894 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 6.894 + delta_h -0 kJ Be(OH)2(beta) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 6.494 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 6.494 + delta_h -0 kJ Brucite - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.844 - delta_h -113.996 kJ + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.844 + delta_h -113.996 kJ Periclase - MgO + 2H+ = Mg+2 + H2O - log_k 21.5841 - delta_h -151.23 kJ + MgO + 2 H+ = Mg+2 + H2O + log_k 21.5841 + delta_h -151.23 kJ Mg(OH)2(active) - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 18.794 - delta_h -0 kJ + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 18.794 + delta_h -0 kJ Lime - CaO + 2H+ = Ca+2 + H2O - log_k 32.6993 - delta_h -193.91 kJ + CaO + 2 H+ = Ca+2 + H2O + log_k 32.6993 + delta_h -193.91 kJ Portlandite - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.804 - delta_h -128.62 kJ + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.804 + delta_h -128.62 kJ Ba(OH)2:8H2O - Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O - log_k 24.394 - delta_h -54.32 kJ + Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O + log_k 24.394 + delta_h -54.32 kJ Cu(SbO3)2 - Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 - log_k 45.2105 - delta_h -0 kJ + Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kJ Arsenolite - As4O6 + 6H2O = 4H3AsO3 - log_k -2.76 - delta_h 59.9567 kJ + As4O6 + 6 H2O = 4 H3AsO3 + log_k -2.76 + delta_h 59.9567 kJ Claudetite - As4O6 + 6H2O = 4H3AsO3 - log_k -3.065 - delta_h 55.6054 kJ + As4O6 + 6 H2O = 4 H3AsO3 + log_k -3.065 + delta_h 55.6054 kJ As2O5 - As2O5 + 3H2O = 2H3AsO4 - log_k 6.7061 - delta_h -22.64 kJ + As2O5 + 3 H2O = 2 H3AsO4 + log_k 6.7061 + delta_h -22.64 kJ Pb2O3 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.04 - delta_h -0 kJ + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 + delta_h -0 kJ Minium - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.5219 - delta_h -421.874 kJ + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.5219 + delta_h -421.874 kJ Al2O3 - Al2O3 + 6H+ = 2Al+3 + 3H2O - log_k 19.6524 - delta_h -258.59 kJ + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 19.6524 + delta_h -258.59 kJ Co3O4 - Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O - log_k -10.4956 - delta_h -107.5 kJ + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -10.4956 + delta_h -107.5 kJ CoFe2O4 - CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O - log_k -3.5281 - delta_h -158.82 kJ + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k -3.5281 + delta_h -158.82 kJ Magnetite - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.4028 - delta_h -208.526 kJ + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.4028 + delta_h -208.526 kJ Hercynite - FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O - log_k 22.893 - delta_h -313.92 kJ + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 22.893 + delta_h -313.92 kJ Hematite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -1.418 - delta_h -128.987 kJ + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -1.418 + delta_h -128.987 kJ Maghemite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 - delta_h -0 kJ + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 + delta_h -0 kJ Lepidocrocite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 1.371 - delta_h -0 kJ + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 1.371 + delta_h -0 kJ Hausmannite - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.03 - delta_h -421 kJ + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 + delta_h -421 kJ Bixbyite - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.6445 - delta_h -124.49 kJ + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.6445 + delta_h -124.49 kJ Cr2O3 - Cr2O3 + H2O + 2H+ = 2Cr(OH)2+ - log_k -2.3576 - delta_h -50.731 kJ + Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+ + log_k -2.3576 + delta_h -50.731 kJ #V2O3 # V2O3 + 3H+ = V+3 + 1.5H2O # log_k 4.9 # delta_h -82.5085 kJ V3O5 - V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- - log_k 1.8361 - delta_h -98.46 kJ + V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e- + log_k 1.8361 + delta_h -98.46 kJ #V2O4 # V2O4 + 2H+ = VO+2 + H2O # log_k 4.27 # delta_h -58.8689 kJ V4O7 - V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- - log_k 7.1865 - delta_h -163.89 kJ + V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e- + log_k 7.1865 + delta_h -163.89 kJ V6O13 - V6O13 + 2H+ = 6VO2+ + H2O + 4e- - log_k -60.86 - delta_h 271.5 kJ + V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e- + log_k -60.86 + delta_h 271.5 kJ V2O5 - V2O5 + 2H+ = 2VO2+ + H2O - log_k -1.36 - delta_h 34 kJ + V2O5 + 2 H+ = 2 VO2+ + H2O + log_k -1.36 + delta_h 34 kJ U4O9 - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.0198 - delta_h -426.87 kJ + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.0198 + delta_h -426.87 kJ U3O8 - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 21.0834 - delta_h -485.44 kJ + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 21.0834 + delta_h -485.44 kJ Spinel - MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O - log_k 36.8476 - delta_h -388.012 kJ + MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 36.8476 + delta_h -388.012 kJ Magnesioferrite - Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O - log_k 16.8597 - delta_h -278.92 kJ + Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 16.8597 + delta_h -278.92 kJ Natron - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 - delta_h 65.8771 kJ + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 + delta_h 65.8771 kJ Cuprousferrite - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.9171 - delta_h -15.89 kJ + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.9171 + delta_h -15.89 kJ Cupricferrite - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.9882 - delta_h -210.21 kJ + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.9882 + delta_h -210.21 kJ FeCr2O4 - FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 - log_k 7.2003 - delta_h -140.4 kJ + FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2 + log_k 7.2003 + delta_h -140.4 kJ MgCr2O4 - MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 - log_k 16.2007 - delta_h -179.4 kJ + MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2 + log_k 16.2007 + delta_h -179.4 kJ SbF3 - SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- - log_k -10.2251 - delta_h -6.7279 kJ + SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F- + log_k -10.2251 + delta_h -6.7279 kJ PbF2 - PbF2 = Pb+2 + 2F- - log_k -7.44 - delta_h 20 kJ + PbF2 = Pb+2 + 2 F- + log_k -7.44 + delta_h 20 kJ ZnF2 - ZnF2 = Zn+2 + 2F- - log_k -0.5343 - delta_h -59.69 kJ + ZnF2 = Zn+2 + 2 F- + log_k -0.5343 + delta_h -59.69 kJ CdF2 - CdF2 = Cd+2 + 2F- - log_k -1.2124 - delta_h -46.22 kJ + CdF2 = Cd+2 + 2 F- + log_k -1.2124 + delta_h -46.22 kJ Hg2F2 - Hg2F2 = Hg2+2 + 2F- - log_k -10.3623 - delta_h -18.486 kJ + Hg2F2 = Hg2+2 + 2 F- + log_k -10.3623 + delta_h -18.486 kJ CuF CuF = Cu+ + F- - log_k -4.9056 - delta_h 16.648 kJ + log_k -4.9056 + delta_h 16.648 kJ CuF2 - CuF2 = Cu+2 + 2F- - log_k 1.115 - delta_h -66.901 kJ + CuF2 = Cu+2 + 2 F- + log_k 1.115 + delta_h -66.901 kJ CuF2:2H2O - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.55 - delta_h -15.2716 kJ + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -15.2716 kJ AgF:4H2O - AgF:4H2O = Ag+ + F- + 4H2O - log_k 1.0491 - delta_h 15.4202 kJ + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 1.0491 + delta_h 15.4202 kJ CoF2 - CoF2 = Co+2 + 2F- - log_k -1.5969 - delta_h -57.368 kJ + CoF2 = Co+2 + 2 F- + log_k -1.5969 + delta_h -57.368 kJ CoF3 - CoF3 = Co+3 + 3F- - log_k -1.4581 - delta_h -123.692 kJ + CoF3 = Co+3 + 3 F- + log_k -1.4581 + delta_h -123.692 kJ CrF3 - CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ - log_k -11.3367 - delta_h -23.3901 kJ + CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+ + log_k -11.3367 + delta_h -23.3901 kJ VF4 - VF4 + H2O = VO+2 + 4F- + 2H+ - log_k 14.93 - delta_h -199.117 kJ + VF4 + H2O = VO+2 + 4 F- + 2 H+ + log_k 14.93 + delta_h -199.117 kJ UF4 - UF4 = U+4 + 4F- - log_k -29.5371 - delta_h -79.0776 kJ + UF4 = U+4 + 4 F- + log_k -29.5371 + delta_h -79.0776 kJ UF4:2.5H2O - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -32.7179 - delta_h 24.325 kJ + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -32.7179 + delta_h 24.325 kJ MgF2 - MgF2 = Mg+2 + 2F- - log_k -8.13 - delta_h -8 kJ + MgF2 = Mg+2 + 2 F- + log_k -8.13 + delta_h -8 kJ Fluorite - CaF2 = Ca+2 + 2F- - log_k -10.5 - delta_h 8 kJ + CaF2 = Ca+2 + 2 F- + log_k -10.5 + delta_h 8 kJ SrF2 - SrF2 = Sr+2 + 2F- - log_k -8.58 - delta_h 4 kJ + SrF2 = Sr+2 + 2 F- + log_k -8.58 + delta_h 4 kJ BaF2 - BaF2 = Ba+2 + 2F- - log_k -5.82 - delta_h 4 kJ + BaF2 = Ba+2 + 2 F- + log_k -5.82 + delta_h 4 kJ Cryolite - Na3AlF6 = 3Na+ + Al+3 + 6F- - log_k -33.84 - delta_h 38 kJ + Na3AlF6 = 3 Na+ + Al+3 + 6 F- + log_k -33.84 + delta_h 38 kJ SbCl3 - SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ - log_k 0.5719 - delta_h -35.18 kJ + SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ + log_k 0.5719 + delta_h -35.18 kJ SnCl2 - SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl- - log_k -9.2752 - delta_h -0 kJ + SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl- + log_k -9.2752 + delta_h -0 kJ Cotunnite - PbCl2 = Pb+2 + 2Cl- - log_k -4.78 - delta_h 26.166 kJ + PbCl2 = Pb+2 + 2 Cl- + log_k -4.78 + delta_h 26.166 kJ Matlockite PbClF = Pb+2 + Cl- + F- - log_k -8.9733 - delta_h 33.19 kJ + log_k -8.9733 + delta_h 33.19 kJ Phosgenite - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.81 - delta_h -0 kJ + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 + delta_h -0 kJ Laurionite PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 - delta_h -0 kJ + log_k 0.623 + delta_h -0 kJ Pb2(OH)3Cl - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 - delta_h -0 kJ + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 + delta_h -0 kJ TlCl TlCl = Tl+ + Cl- - log_k -3.74 - delta_h 41 kJ + log_k -3.74 + delta_h 41 kJ ZnCl2 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.05 - delta_h -72.5 kJ + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.05 + delta_h -72.5 kJ Zn2(OH)3Cl - Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- - log_k 15.191 - delta_h -0 kJ + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.191 + delta_h -0 kJ Zn5(OH)8Cl2 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 - delta_h -0 kJ + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 + delta_h -0 kJ CdCl2 - CdCl2 = Cd+2 + 2Cl- - log_k -0.6588 - delta_h -18.58 kJ + CdCl2 = Cd+2 + 2 Cl- + log_k -0.6588 + delta_h -18.58 kJ CdCl2:1H2O - CdCl2:1H2O = Cd+2 + 2Cl- + H2O - log_k -1.6932 - delta_h -7.47 kJ + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.6932 + delta_h -7.47 kJ CdCl2:2.5H2O - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.913 - delta_h 7.2849 kJ + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.913 + delta_h 7.2849 kJ CdOHCl CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.5373 - delta_h -30.93 kJ + log_k 3.5373 + delta_h -30.93 kJ Calomel - Hg2Cl2 = Hg2+2 + 2Cl- - log_k -17.91 - delta_h 92 kJ + Hg2Cl2 = Hg2+2 + 2 Cl- + log_k -17.91 + delta_h 92 kJ HgCl2 - HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ - log_k -21.2621 - delta_h 107.82 kJ + HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+ + log_k -21.2621 + delta_h 107.82 kJ Nantokite CuCl = Cu+ + Cl- - log_k -6.73 - delta_h 42.662 kJ + log_k -6.73 + delta_h 42.662 kJ Melanothallite - CuCl2 = Cu+2 + 2Cl- - log_k 6.2572 - delta_h -63.407 kJ + CuCl2 = Cu+2 + 2 Cl- + log_k 6.2572 + delta_h -63.407 kJ Atacamite - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.391 - delta_h -93.43 kJ + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.391 + delta_h -93.43 kJ Cerargyrite AgCl = Ag+ + Cl- - log_k -9.75 - delta_h 65.2 kJ + log_k -9.75 + delta_h 65.2 kJ CoCl2 - CoCl2 = Co+2 + 2Cl- - log_k 8.2672 - delta_h -79.815 kJ + CoCl2 = Co+2 + 2 Cl- + log_k 8.2672 + delta_h -79.815 kJ CoCl2:6H2O - CoCl2:6H2O = Co+2 + 2Cl- + 6H2O - log_k 2.5365 - delta_h 8.0598 kJ + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.5365 + delta_h 8.0598 kJ (Co(NH3)6)Cl3 - (Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl- - log_k 20.0317 - delta_h -33.1 kJ + (Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl- + log_k 20.0317 + delta_h -33.1 kJ (Co(NH3)5OH2)Cl3 - (Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O - log_k 11.7351 - delta_h -25.37 kJ + (Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O + log_k 11.7351 + delta_h -25.37 kJ (Co(NH3)5Cl)Cl2 - (Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl- - log_k 4.5102 - delta_h -10.74 kJ + (Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + log_k 4.5102 + delta_h -10.74 kJ Fe(OH)2.7Cl.3 - Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- - log_k -3.04 - delta_h -0 kJ + Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 + delta_h -0 kJ MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.7151 - delta_h -10.83 kJ + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7151 + delta_h -10.83 kJ CrCl2 - CrCl2 = Cr+2 + 2Cl- - log_k 14.0917 - delta_h -110.76 kJ + CrCl2 = Cr+2 + 2 Cl- + log_k 14.0917 + delta_h -110.76 kJ CrCl3 - CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ - log_k 15.1145 - delta_h -121.08 kJ + CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+ + log_k 15.1145 + delta_h -121.08 kJ VCl2 - VCl2 = V+3 + 2Cl- + e- - log_k 18.8744 - delta_h -141.16 kJ + VCl2 = V+3 + 2 Cl- + e- + log_k 18.8744 + delta_h -141.16 kJ VCl3 - VCl3 = V+3 + 3Cl- - log_k 23.4326 - delta_h -179.54 kJ + VCl3 = V+3 + 3 Cl- + log_k 23.4326 + delta_h -179.54 kJ VOCl - VOCl + 2H+ = V+3 + Cl- + H2O - log_k 11.1524 - delta_h -104.91 kJ + VOCl + 2 H+ = V+3 + Cl- + H2O + log_k 11.1524 + delta_h -104.91 kJ VOCl2 - VOCl2 = VO+2 + 2Cl- - log_k 12.7603 - delta_h -117.76 kJ + VOCl2 = VO+2 + 2 Cl- + log_k 12.7603 + delta_h -117.76 kJ VO2Cl VO2Cl = VO2+ + Cl- - log_k 2.8413 - delta_h -40.28 kJ + log_k 2.8413 + delta_h -40.28 kJ Halite NaCl = Na+ + Cl- - log_k 1.6025 - delta_h 3.7 kJ + log_k 1.6025 + delta_h 3.7 kJ SbBr3 - SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ - log_k 0.9689 - delta_h -20.94 kJ + SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ + log_k 0.9689 + delta_h -20.94 kJ SnBr2 - SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br- - log_k -9.5443 - delta_h -0 kJ + SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br- + log_k -9.5443 + delta_h -0 kJ SnBr4 - SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br- - log_k -28.8468 - delta_h -0 kJ + SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br- + log_k -28.8468 + delta_h -0 kJ PbBr2 - PbBr2 = Pb+2 + 2Br- - log_k -5.3 - delta_h 35.499 kJ + PbBr2 = Pb+2 + 2 Br- + log_k -5.3 + delta_h 35.499 kJ PbBrF PbBrF = Pb+2 + Br- + F- - log_k -8.49 - delta_h -0 kJ + log_k -8.49 + delta_h -0 kJ TlBr TlBr = Tl+ + Br- - log_k -5.44 - delta_h 54 kJ + log_k -5.44 + delta_h 54 kJ ZnBr2:2H2O - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.2005 - delta_h -30.67 kJ + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.2005 + delta_h -30.67 kJ CdBr2:4H2O - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.425 - delta_h 30.5001 kJ + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.425 + delta_h 30.5001 kJ Hg2Br2 - Hg2Br2 = Hg2+2 + 2Br- - log_k -22.25 - delta_h 133 kJ + Hg2Br2 = Hg2+2 + 2 Br- + log_k -22.25 + delta_h 133 kJ HgBr2 - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -25.2734 - delta_h 138.492 kJ + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -25.2734 + delta_h 138.492 kJ CuBr CuBr = Cu+ + Br- - log_k -8.3 - delta_h 54.86 kJ + log_k -8.3 + delta_h 54.86 kJ Cu2(OH)3Br - Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br- - log_k 7.9085 - delta_h -93.43 kJ + Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br- + log_k 7.9085 + delta_h -93.43 kJ Bromyrite AgBr = Ag+ + Br- - log_k -12.3 - delta_h 84.5 kJ + log_k -12.3 + delta_h 84.5 kJ (Co(NH3)6)Br3 - (Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br- - log_k 18.3142 - delta_h -21.1899 kJ + (Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br- + log_k 18.3142 + delta_h -21.1899 kJ (Co(NH3)5Cl)Br2 - (Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br- - log_k 5.0295 - delta_h -6.4 kJ + (Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br- + log_k 5.0295 + delta_h -6.4 kJ CrBr3 - CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ - log_k 19.9086 - delta_h -141.323 kJ + CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+ + log_k 19.9086 + delta_h -141.323 kJ AsI3 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.2307 - delta_h 3.15 kJ + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.2307 + delta_h 3.15 kJ SbI3 - SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- - log_k -0.538 - delta_h 13.5896 kJ + SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I- + log_k -0.538 + delta_h 13.5896 kJ PbI2 - PbI2 = Pb+2 + 2I- - log_k -8.1 - delta_h 62 kJ + PbI2 = Pb+2 + 2 I- + log_k -8.1 + delta_h 62 kJ TlI TlI = Tl+ + I- - log_k -7.23 - delta_h 75 kJ + log_k -7.23 + delta_h 75 kJ ZnI2 - ZnI2 = Zn+2 + 2I- - log_k 7.3055 - delta_h -58.92 kJ + ZnI2 = Zn+2 + 2 I- + log_k 7.3055 + delta_h -58.92 kJ CdI2 - CdI2 = Cd+2 + 2I- - log_k -3.5389 - delta_h 13.82 kJ + CdI2 = Cd+2 + 2 I- + log_k -3.5389 + delta_h 13.82 kJ Hg2I2 - Hg2I2 = Hg2+2 + 2I- - log_k -28.34 - delta_h 163 kJ + Hg2I2 = Hg2+2 + 2 I- + log_k -28.34 + delta_h 163 kJ Coccinite - HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I- - log_k -34.9525 - delta_h 210.72 kJ + HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I- + log_k -34.9525 + delta_h 210.72 kJ HgI2:2NH3 - HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ - log_k -16.2293 - delta_h 132.18 kJ + HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+ + log_k -16.2293 + delta_h 132.18 kJ HgI2:6NH3 - HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ - log_k 33.7335 - delta_h -90.3599 kJ + HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+ + log_k 33.7335 + delta_h -90.3599 kJ CuI CuI = Cu+ + I- - log_k -12 - delta_h 82.69 kJ + log_k -12 + delta_h 82.69 kJ Iodyrite AgI = Ag+ + I- - log_k -16.08 - delta_h 110 kJ + log_k -16.08 + delta_h 110 kJ (Co(NH3)6)I3 - (Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I- - log_k 16.5831 - delta_h -9.6999 kJ + (Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I- + log_k 16.5831 + delta_h -9.6999 kJ (Co(NH3)5Cl)I2 - (Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I- - log_k 5.5981 - delta_h 0.66 kJ + (Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I- + log_k 5.5981 + delta_h 0.66 kJ CrI3 - CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ - log_k 20.4767 - delta_h -134.419 kJ + CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+ + log_k 20.4767 + delta_h -134.419 kJ Cerussite PbCO3 = Pb+2 + CO3-2 - log_k -13.13 - delta_h 24.79 kJ + log_k -13.13 + delta_h 24.79 kJ Pb2OCO3 - Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 - log_k -0.5578 - delta_h -40.8199 kJ + Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2 + log_k -0.5578 + delta_h -40.8199 kJ Pb3O2CO3 - Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.02 - delta_h -110.583 kJ + Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -110.583 kJ Hydrocerussite - Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2 - log_k -18.7705 - delta_h -0 kJ + Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2 + log_k -18.7705 + delta_h -0 kJ Pb10(OH)6O(CO3)6 - Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O - log_k -8.76 - delta_h -0 kJ + Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O + log_k -8.76 + delta_h -0 kJ Tl2CO3 - Tl2CO3 = 2Tl+ + CO3-2 - log_k -3.8367 - delta_h 35.49 kJ + Tl2CO3 = 2 Tl+ + CO3-2 + log_k -3.8367 + delta_h 35.49 kJ Smithsonite ZnCO3 = Zn+2 + CO3-2 - log_k -10 - delta_h -15.84 kJ + log_k -10 + delta_h -15.84 kJ ZnCO3:1H2O - ZnCO3:1H2O = Zn+2 + CO3-2 + H2O - log_k -10.26 - delta_h -0 kJ + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 + delta_h -0 kJ Otavite CdCO3 = Cd+2 + CO3-2 - log_k -12 - delta_h -0.55 kJ + log_k -12 + delta_h -0.55 kJ Hg2CO3 Hg2CO3 = Hg2+2 + CO3-2 - log_k -16.05 - delta_h 45.14 kJ + log_k -16.05 + delta_h 45.14 kJ Hg3O2CO3 - Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2 - log_k -29.682 - delta_h -0 kJ + Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2 + log_k -29.682 + delta_h -0 kJ CuCO3 CuCO3 = Cu+2 + CO3-2 - log_k -11.5 - delta_h -0 kJ + log_k -11.5 + delta_h -0 kJ Malachite - Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 - log_k -5.306 - delta_h 76.38 kJ + Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2 + log_k -5.306 + delta_h 76.38 kJ Azurite - Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 - log_k -16.906 - delta_h -95.22 kJ + Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2 + log_k -16.906 + delta_h -95.22 kJ Ag2CO3 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.09 - delta_h 42.15 kJ + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.09 + delta_h 42.15 kJ NiCO3 NiCO3 = Ni+2 + CO3-2 - log_k -6.87 - delta_h -41.589 kJ + log_k -6.87 + delta_h -41.589 kJ CoCO3 CoCO3 = Co+2 + CO3-2 - log_k -9.98 - delta_h -12.7612 kJ + log_k -9.98 + delta_h -12.7612 kJ Siderite FeCO3 = Fe+2 + CO3-2 - log_k -10.24 - delta_h -16 kJ + log_k -10.24 + delta_h -16 kJ Rhodochrosite MnCO3 = Mn+2 + CO3-2 - log_k -10.58 - delta_h -1.88 kJ + log_k -10.58 + delta_h -1.88 kJ Rutherfordine UO2CO3 = UO2+2 + CO3-2 - log_k -14.5 - delta_h -3.03 kJ + log_k -14.5 + delta_h -3.03 kJ Artinite - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 - delta_h -120.257 kJ + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 + delta_h -120.257 kJ Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.766 - delta_h -218.447 kJ + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.766 + delta_h -218.447 kJ Magnesite MgCO3 = Mg+2 + CO3-2 - log_k -7.46 - delta_h 20 kJ + log_k -7.46 + delta_h 20 kJ Nesquehonite - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -4.67 - delta_h -24.2212 kJ + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -4.67 + delta_h -24.2212 kJ Aragonite CaCO3 = Ca+2 + CO3-2 - log_k -8.3 - delta_h -12 kJ + log_k -8.3 + delta_h -12 kJ Calcite CaCO3 = Ca+2 + CO3-2 - log_k -8.48 - delta_h -8 kJ + log_k -8.48 + delta_h -8 kJ Dolomite(ordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17.09 - delta_h -39.5 kJ + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 + delta_h -39.5 kJ Dolomite(disordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -16.54 - delta_h -46.4 kJ + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -16.54 + delta_h -46.4 kJ Huntite - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -107.78 kJ + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -107.78 kJ Strontianite SrCO3 = Sr+2 + CO3-2 - log_k -9.27 - delta_h -0 kJ + log_k -9.27 + delta_h -0 kJ Witherite BaCO3 = Ba+2 + CO3-2 - log_k -8.57 - delta_h 4 kJ + log_k -8.57 + delta_h 4 kJ Thermonatrite - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.637 - delta_h -10.4799 kJ + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.637 + delta_h -10.4799 kJ TlNO3 TlNO3 = Tl+ + NO3- - log_k -1.6127 - delta_h 42.44 kJ + log_k -1.6127 + delta_h 42.44 kJ Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.3153 - delta_h 24.5698 kJ + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.3153 + delta_h 24.5698 kJ Cu2(OH)3NO3 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.251 - delta_h -72.5924 kJ + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.251 + delta_h -72.5924 kJ (Co(NH3)6)(NO3)3 - (Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3- - log_k 17.9343 - delta_h 1.59 kJ + (Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3- + log_k 17.9343 + delta_h 1.59 kJ (Co(NH3)5Cl)(NO3)2 - (Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3- - log_k 6.2887 - delta_h 6.4199 kJ + (Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3- + log_k 6.2887 + delta_h 6.4199 kJ UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2NO3- - log_k 12.1476 - delta_h -83.3999 kJ + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 12.1476 + delta_h -83.3999 kJ UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O - log_k 4.851 - delta_h -25.355 kJ + UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O + log_k 4.851 + delta_h -25.355 kJ UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O - log_k 3.39 - delta_h -9.1599 kJ + UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O + log_k 3.39 + delta_h -9.1599 kJ UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O - log_k 2.0464 - delta_h 20.8201 kJ + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.0464 + delta_h 20.8201 kJ Pb(BO2)2 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 6.5192 - delta_h -15.6119 kJ + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 6.5192 + delta_h -15.6119 kJ Zn(BO2)2 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.29 - delta_h -0 kJ + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 + delta_h -0 kJ Cd(BO2)2 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.84 - delta_h -0 kJ + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 + delta_h -0 kJ Co(BO2)2 - Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3 - log_k 27.0703 - delta_h -0 kJ + Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3 + log_k 27.0703 + delta_h -0 kJ SnSO4 - SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2 - log_k -56.9747 - delta_h -0 kJ + SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2 + log_k -56.9747 + delta_h -0 kJ Sn(SO4)2 - Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2 - log_k -15.2123 - delta_h -0 kJ + Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2 + log_k -15.2123 + delta_h -0 kJ Larnakite - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.4344 - delta_h -21.83 kJ + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.4344 + delta_h -21.83 kJ Pb3O2SO4 - Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.6864 - delta_h -79.14 kJ + Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.6864 + delta_h -79.14 kJ Pb4O3SO4 - Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 21.8772 - delta_h -136.45 kJ + Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 21.8772 + delta_h -136.45 kJ Anglesite PbSO4 = Pb+2 + SO4-2 - log_k -7.79 - delta_h 12 kJ + log_k -7.79 + delta_h 12 kJ Pb4(OH)6SO4 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 - delta_h -0 kJ + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 + delta_h -0 kJ AlOHSO4 AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.23 - delta_h -0 kJ + log_k -3.23 + delta_h -0 kJ Al4(OH)10SO4 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 - delta_h -0 kJ + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 + delta_h -0 kJ Tl2SO4 - Tl2SO4 = 2Tl+ + SO4-2 - log_k -3.7868 - delta_h 33.1799 kJ + Tl2SO4 = 2 Tl+ + SO4-2 + log_k -3.7868 + delta_h 33.1799 kJ Zn2(OH)2SO4 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 - delta_h -0 kJ + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 + delta_h -0 kJ Zn4(OH)6SO4 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ Zn3O(SO4)2 - Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 18.9135 - delta_h -258.08 kJ + Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 18.9135 + delta_h -258.08 kJ Zincosite ZnSO4 = Zn+2 + SO4-2 - log_k 3.9297 - delta_h -82.586 kJ + log_k 3.9297 + delta_h -82.586 kJ ZnSO4:1H2O - ZnSO4:1H2O = Zn+2 + SO4-2 + H2O - log_k -0.638 - delta_h -44.0699 kJ + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.638 + delta_h -44.0699 kJ Bianchite - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.6694 kJ + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.6694 kJ Goslarite - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -2.0112 - delta_h 14.21 kJ + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -2.0112 + delta_h 14.21 kJ Cd3(OH)4SO4 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.56 - delta_h -0 kJ + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 + delta_h -0 kJ Cd3(OH)2(SO4)2 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.71 - delta_h -0 kJ + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 + delta_h -0 kJ Cd4(OH)6SO4 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ CdSO4 CdSO4 = Cd+2 + SO4-2 - log_k -0.1722 - delta_h -51.98 kJ + log_k -0.1722 + delta_h -51.98 kJ CdSO4:1H2O - CdSO4:1H2O = Cd+2 + SO4-2 + H2O - log_k -1.7261 - delta_h -31.5399 kJ + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.7261 + delta_h -31.5399 kJ CdSO4:2.67H2O - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 - delta_h -17.9912 kJ + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 + delta_h -17.9912 kJ Hg2SO4 Hg2SO4 = Hg2+2 + SO4-2 - log_k -6.13 - delta_h 5.4 kJ + log_k -6.13 + delta_h 5.4 kJ HgSO4 - HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ - log_k -9.4189 - delta_h 14.6858 kJ + HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+ + log_k -9.4189 + delta_h 14.6858 kJ Cu2SO4 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.95 - delta_h -19.079 kJ + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -19.079 kJ Antlerite - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.788 - delta_h -0 kJ + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.788 + delta_h -0 kJ Brochantite - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.222 - delta_h -202.86 kJ + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.222 + delta_h -202.86 kJ Langite - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 17.4886 - delta_h -165.55 kJ + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 17.4886 + delta_h -165.55 kJ CuOCuSO4 - CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 10.3032 - delta_h -137.777 kJ + CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 10.3032 + delta_h -137.777 kJ CuSO4 CuSO4 = Cu+2 + SO4-2 - log_k 2.9395 - delta_h -73.04 kJ + log_k 2.9395 + delta_h -73.04 kJ Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.64 - delta_h 6.025 kJ + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 6.025 kJ Ag2SO4 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.82 - delta_h 17 kJ + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.82 + delta_h 17 kJ Ni4(OH)6SO4 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32 - delta_h -0 kJ + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 + delta_h -0 kJ Retgersite - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.04 - delta_h 4.6024 kJ + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 + delta_h 4.6024 kJ Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.1449 - delta_h 12.1802 kJ + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.1449 + delta_h 12.1802 kJ CoSO4 CoSO4 = Co+2 + SO4-2 - log_k 2.8024 - delta_h -79.277 kJ + log_k 2.8024 + delta_h -79.277 kJ CoSO4:6H2O - CoSO4:6H2O = Co+2 + SO4-2 + 6H2O - log_k -2.4726 - delta_h 1.0801 kJ + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.4726 + delta_h 1.0801 kJ Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.209 - delta_h 20.5 kJ + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.209 + delta_h 20.5 kJ Fe2(SO4)3 - Fe2(SO4)3 = 2Fe+3 + 3SO4-2 - log_k -3.7343 - delta_h -242.028 kJ + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k -3.7343 + delta_h -242.028 kJ H-Jarosite - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -12.1 - delta_h -230.748 kJ + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -12.1 + delta_h -230.748 kJ Na-Jarosite - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -11.2 - delta_h -151.377 kJ + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -11.2 + delta_h -151.377 kJ K-Jarosite - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -14.8 - delta_h -130.875 kJ + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -14.8 + delta_h -130.875 kJ MnSO4 MnSO4 = Mn+2 + SO4-2 - log_k 2.5831 - delta_h -64.8401 kJ + log_k 2.5831 + delta_h -64.8401 kJ Mn2(SO4)3 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -163.427 kJ + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -163.427 kJ VOSO4 VOSO4 = VO+2 + SO4-2 - log_k 3.6097 - delta_h -86.7401 kJ + log_k 3.6097 + delta_h -86.7401 kJ Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.1265 - delta_h 11.5601 kJ + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.1265 + delta_h 11.5601 kJ Anhydrite CaSO4 = Ca+2 + SO4-2 - log_k -4.36 - delta_h -7.2 kJ + log_k -4.36 + delta_h -7.2 kJ Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O - log_k -4.61 - delta_h 1 kJ + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.61 + delta_h 1 kJ Celestite SrSO4 = Sr+2 + SO4-2 - log_k -6.62 - delta_h 2 kJ + log_k -6.62 + delta_h 2 kJ Barite BaSO4 = Ba+2 + SO4-2 - log_k -9.98 - delta_h 23 kJ + log_k -9.98 + delta_h 23 kJ Mirabilite - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 - delta_h 79.4416 kJ + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 + delta_h 79.4416 kJ Thenardite - Na2SO4 = 2Na+ + SO4-2 - log_k 0.3217 - delta_h -9.121 kJ + Na2SO4 = 2 Na+ + SO4-2 + log_k 0.3217 + delta_h -9.121 kJ K-Alum - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.17 - delta_h 30.2085 kJ + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 30.2085 kJ Alunite - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.4 - delta_h -210 kJ + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.4 + delta_h -210 kJ (NH4)2CrO4 - (NH4)2CrO4 = CrO4-2 + 2NH4+ - log_k 0.4046 - delta_h 9.163 kJ + (NH4)2CrO4 = CrO4-2 + 2 NH4+ + log_k 0.4046 + delta_h 9.163 kJ PbCrO4 PbCrO4 = Pb+2 + CrO4-2 - log_k -12.6 - delta_h 44.18 kJ + log_k -12.6 + delta_h 44.18 kJ Tl2CrO4 - Tl2CrO4 = 2Tl+ + CrO4-2 - log_k -12.01 - delta_h 74.27 kJ + Tl2CrO4 = 2 Tl+ + CrO4-2 + log_k -12.01 + delta_h 74.27 kJ Hg2CrO4 Hg2CrO4 = Hg2+2 + CrO4-2 - log_k -8.7 - delta_h -0 kJ + log_k -8.7 + delta_h -0 kJ CuCrO4 CuCrO4 = Cu+2 + CrO4-2 - log_k -5.44 - delta_h -0 kJ + log_k -5.44 + delta_h -0 kJ Ag2CrO4 - Ag2CrO4 = 2Ag+ + CrO4-2 - log_k -11.59 - delta_h 62 kJ + Ag2CrO4 = 2 Ag+ + CrO4-2 + log_k -11.59 + delta_h 62 kJ MgCrO4 MgCrO4 = CrO4-2 + Mg+2 - log_k 5.3801 - delta_h -88.9518 kJ + log_k 5.3801 + delta_h -88.9518 kJ CaCrO4 CaCrO4 = Ca+2 + CrO4-2 - log_k -2.2657 - delta_h -26.945 kJ + log_k -2.2657 + delta_h -26.945 kJ SrCrO4 SrCrO4 = Sr+2 + CrO4-2 - log_k -4.65 - delta_h -10.1253 kJ + log_k -4.65 + delta_h -10.1253 kJ BaCrO4 BaCrO4 = Ba+2 + CrO4-2 - log_k -9.67 - delta_h 33 kJ + log_k -9.67 + delta_h 33 kJ Li2CrO4 - Li2CrO4 = CrO4-2 + 2Li+ - log_k 4.8568 - delta_h -45.2792 kJ + Li2CrO4 = CrO4-2 + 2 Li+ + log_k 4.8568 + delta_h -45.2792 kJ Na2CrO4 - Na2CrO4 = CrO4-2 + 2Na+ - log_k 2.9302 - delta_h -19.6301 kJ + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9302 + delta_h -19.6301 kJ Na2Cr2O7 - Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ - log_k -9.8953 - delta_h 22.1961 kJ + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+ + log_k -9.8953 + delta_h 22.1961 kJ K2CrO4 - K2CrO4 = CrO4-2 + 2K+ - log_k -0.5134 - delta_h 18.2699 kJ + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.5134 + delta_h 18.2699 kJ K2Cr2O7 - K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ - log_k -17.2424 - delta_h 80.7499 kJ + K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+ + log_k -17.2424 + delta_h 80.7499 kJ Hg2SeO3 Hg2SeO3 + H+ = Hg2+2 + HSeO3- - log_k -4.657 - delta_h -0 kJ + log_k -4.657 + delta_h -0 kJ HgSeO3 - HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3- - log_k -12.43 - delta_h -0 kJ + HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3- + log_k -12.43 + delta_h -0 kJ Ag2SeO3 - Ag2SeO3 + H+ = 2Ag+ + HSeO3- - log_k -7.15 - delta_h 39.68 kJ + Ag2SeO3 + H+ = 2 Ag+ + HSeO3- + log_k -7.15 + delta_h 39.68 kJ CuSeO3:2H2O - CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O - log_k 0.5116 - delta_h -36.861 kJ + CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O + log_k 0.5116 + delta_h -36.861 kJ NiSeO3:2H2O - NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O - log_k 2.8147 - delta_h -31.0034 kJ + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O + log_k 2.8147 + delta_h -31.0034 kJ CoSeO3 CoSeO3 + H+ = Co+2 + HSeO3- - log_k 1.32 - delta_h -0 kJ + log_k 1.32 + delta_h -0 kJ Fe2(SeO3)3:2H2O - Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O - log_k -20.6262 - delta_h -0 kJ + Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O + log_k -20.6262 + delta_h -0 kJ Fe2(OH)4SeO3 - Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O - log_k 1.5539 - delta_h -0 kJ + Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O + log_k 1.5539 + delta_h -0 kJ MnSeO3 MnSeO3 + H+ = Mn+2 + HSeO3- - log_k 1.13 - delta_h -0 kJ + log_k 1.13 + delta_h -0 kJ MnSeO3:2H2O - MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O - log_k 0.9822 - delta_h 8.4935 kJ + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O + log_k 0.9822 + delta_h 8.4935 kJ MgSeO3:6H2O - MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O - log_k 3.0554 - delta_h 5.23 kJ + MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O + log_k 3.0554 + delta_h 5.23 kJ CaSeO3:2H2O - CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O - log_k 2.8139 - delta_h -19.4556 kJ + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O + log_k 2.8139 + delta_h -19.4556 kJ SrSeO3 SrSeO3 + H+ = Sr+2 + HSeO3- - log_k 2.3 - delta_h -0 kJ + log_k 2.3 + delta_h -0 kJ BaSeO3 BaSeO3 + H+ = Ba+2 + HSeO3- - log_k 1.83 - delta_h 11.98 kJ + log_k 1.83 + delta_h 11.98 kJ Na2SeO3:5H2O - Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O - log_k 10.3 - delta_h -0 kJ + Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O + log_k 10.3 + delta_h -0 kJ PbSeO4 PbSeO4 = Pb+2 + SeO4-2 - log_k -6.84 - delta_h 15 kJ + log_k -6.84 + delta_h 15 kJ Tl2SeO4 - Tl2SeO4 = 2Tl+ + SeO4-2 - log_k -4.1 - delta_h 43 kJ + Tl2SeO4 = 2 Tl+ + SeO4-2 + log_k -4.1 + delta_h 43 kJ ZnSeO4:6H2O - ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O - log_k -1.52 - delta_h -0 kJ + ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O + log_k -1.52 + delta_h -0 kJ CdSeO4:2H2O - CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O - log_k -1.85 - delta_h -0 kJ + CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O + log_k -1.85 + delta_h -0 kJ Ag2SeO4 - Ag2SeO4 = 2Ag+ + SeO4-2 - log_k -8.91 - delta_h -43.5 kJ + Ag2SeO4 = 2 Ag+ + SeO4-2 + log_k -8.91 + delta_h -43.5 kJ CuSeO4:5H2O - CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O - log_k -2.44 - delta_h -0 kJ + CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O + log_k -2.44 + delta_h -0 kJ NiSeO4:6H2O - NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O - log_k -1.52 - delta_h -0 kJ + NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O + log_k -1.52 + delta_h -0 kJ CoSeO4:6H2O - CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O - log_k -1.53 - delta_h -0 kJ + CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O + log_k -1.53 + delta_h -0 kJ MnSeO4:5H2O - MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O - log_k -2.05 - delta_h -0 kJ + MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O + log_k -2.05 + delta_h -0 kJ UO2SeO4:4H2O - UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O - log_k -2.25 - delta_h -0 kJ + UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O + log_k -2.25 + delta_h -0 kJ MgSeO4:6H2O - MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O - log_k -1.2 - delta_h -0 kJ + MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O + log_k -1.2 + delta_h -0 kJ CaSeO4:2H2O - CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O - log_k -3.02 - delta_h -8.3 kJ + CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O + log_k -3.02 + delta_h -8.3 kJ SrSeO4 SrSeO4 = Sr+2 + SeO4-2 - log_k -4.4 - delta_h 0.4 kJ + log_k -4.4 + delta_h 0.4 kJ BaSeO4 BaSeO4 = Ba+2 + SeO4-2 - log_k -7.46 - delta_h 22 kJ + log_k -7.46 + delta_h 22 kJ BeSeO4:4H2O - BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O - log_k -2.94 - delta_h -0 kJ + BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O + log_k -2.94 + delta_h -0 kJ Na2SeO4 - Na2SeO4 = 2Na+ + SeO4-2 - log_k 1.28 - delta_h -0 kJ + Na2SeO4 = 2 Na+ + SeO4-2 + log_k 1.28 + delta_h -0 kJ K2SeO4 - K2SeO4 = 2K+ + SeO4-2 - log_k -0.73 - delta_h -0 kJ + K2SeO4 = 2 K+ + SeO4-2 + log_k -0.73 + delta_h -0 kJ (NH4)2SeO4 - (NH4)2SeO4 = 2NH4+ + SeO4-2 - log_k 0.45 - delta_h -0 kJ + (NH4)2SeO4 = 2 NH4+ + SeO4-2 + log_k 0.45 + delta_h -0 kJ H2MoO4 - H2MoO4 = MoO4-2 + 2H+ - log_k -12.8765 - delta_h 49 kJ + H2MoO4 = MoO4-2 + 2 H+ + log_k -12.8765 + delta_h 49 kJ PbMoO4 PbMoO4 = Pb+2 + MoO4-2 - log_k -15.62 - delta_h 53.93 kJ + log_k -15.62 + delta_h 53.93 kJ Al2(MoO4)3 - Al2(MoO4)3 = 3MoO4-2 + 2Al+3 - log_k 2.3675 - delta_h -260.8 kJ + Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3 + log_k 2.3675 + delta_h -260.8 kJ Tl2MoO4 - Tl2MoO4 = MoO4-2 + 2Tl+ - log_k -7.9887 - delta_h -0 kJ + Tl2MoO4 = MoO4-2 + 2 Tl+ + log_k -7.9887 + delta_h -0 kJ ZnMoO4 ZnMoO4 = MoO4-2 + Zn+2 - log_k -10.1254 - delta_h -10.6901 kJ + log_k -10.1254 + delta_h -10.6901 kJ CdMoO4 CdMoO4 = MoO4-2 + Cd+2 - log_k -14.1497 - delta_h 19.48 kJ + log_k -14.1497 + delta_h 19.48 kJ CuMoO4 CuMoO4 = MoO4-2 + Cu+2 - log_k -13.0762 - delta_h 12.2 kJ + log_k -13.0762 + delta_h 12.2 kJ Ag2MoO4 - Ag2MoO4 = 2Ag+ + MoO4-2 - log_k -11.55 - delta_h 52.7 kJ + Ag2MoO4 = 2 Ag+ + MoO4-2 + log_k -11.55 + delta_h 52.7 kJ NiMoO4 NiMoO4 = MoO4-2 + Ni+2 - log_k -11.1421 - delta_h 1.3 kJ + log_k -11.1421 + delta_h 1.3 kJ CoMoO4 CoMoO4 = MoO4-2 + Co+2 - log_k -7.7609 - delta_h -23.3999 kJ + log_k -7.7609 + delta_h -23.3999 kJ FeMoO4 FeMoO4 = MoO4-2 + Fe+2 - log_k -10.091 - delta_h -11.1 kJ + log_k -10.091 + delta_h -11.1 kJ BeMoO4 BeMoO4 = MoO4-2 + Be+2 - log_k -1.7817 - delta_h -56.4 kJ + log_k -1.7817 + delta_h -56.4 kJ MgMoO4 MgMoO4 = Mg+2 + MoO4-2 - log_k -1.85 - delta_h -0 kJ + log_k -1.85 + delta_h -0 kJ CaMoO4 CaMoO4 = Ca+2 + MoO4-2 - log_k -7.95 - delta_h -2 kJ + log_k -7.95 + delta_h -2 kJ BaMoO4 BaMoO4 = MoO4-2 + Ba+2 - log_k -6.9603 - delta_h 10.96 kJ + log_k -6.9603 + delta_h 10.96 kJ Li2MoO4 - Li2MoO4 = MoO4-2 + 2Li+ - log_k 2.4416 - delta_h -33.9399 kJ + Li2MoO4 = MoO4-2 + 2 Li+ + log_k 2.4416 + delta_h -33.9399 kJ Na2MoO4 - Na2MoO4 = MoO4-2 + 2Na+ - log_k 1.4901 - delta_h -9.98 kJ + Na2MoO4 = MoO4-2 + 2 Na+ + log_k 1.4901 + delta_h -9.98 kJ Na2MoO4:2H2O - Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O - log_k 1.224 - delta_h -0 kJ + Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O + log_k 1.224 + delta_h -0 kJ Na2Mo2O7 - Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+ - log_k -16.5966 - delta_h 56.2502 kJ + Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+ + log_k -16.5966 + delta_h 56.2502 kJ K2MoO4 - K2MoO4 = MoO4-2 + 2K+ - log_k 3.2619 - delta_h -3.38 kJ + K2MoO4 = MoO4-2 + 2 K+ + log_k 3.2619 + delta_h -3.38 kJ PbHPO4 PbHPO4 = Pb+2 + H+ + PO4-3 - log_k -23.805 - delta_h -0 kJ + log_k -23.805 + delta_h -0 kJ Pb3(PO4)2 - Pb3(PO4)2 = 3Pb+2 + 2PO4-3 - log_k -43.53 - delta_h -0 kJ + Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3 + log_k -43.53 + delta_h -0 kJ Pyromorphite - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.43 - delta_h -0 kJ + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 + delta_h -0 kJ Hydroxylpyromorphite - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.79 - delta_h -0 kJ + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 + delta_h -0 kJ Plumbgummite - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.79 - delta_h -0 kJ + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 + delta_h -0 kJ Hinsdalite - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 - delta_h -0 kJ + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 + delta_h -0 kJ Tsumebite - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.79 - delta_h -0 kJ + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 + delta_h -0 kJ Zn3(PO4)2:4H2O - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -35.42 - delta_h -0 kJ + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -35.42 + delta_h -0 kJ Cd3(PO4)2 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 - delta_h -0 kJ + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 + delta_h -0 kJ Hg2HPO4 Hg2HPO4 = Hg2+2 + H+ + PO4-3 - log_k -24.775 - delta_h -0 kJ + log_k -24.775 + delta_h -0 kJ Cu3(PO4)2 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.85 - delta_h -0 kJ + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 + delta_h -0 kJ Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.12 - delta_h -0 kJ + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 + delta_h -0 kJ Ag3PO4 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.59 - delta_h -0 kJ + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.59 + delta_h -0 kJ Ni3(PO4)2 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 - delta_h -0 kJ + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 + delta_h -0 kJ CoHPO4 CoHPO4 = Co+2 + PO4-3 + H+ - log_k -19.0607 - delta_h -0 kJ + log_k -19.0607 + delta_h -0 kJ Co3(PO4)2 - Co3(PO4)2 = 3Co+2 + 2PO4-3 - log_k -34.6877 - delta_h -0 kJ + Co3(PO4)2 = 3 Co+2 + 2 PO4-3 + log_k -34.6877 + delta_h -0 kJ Vivianite - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36 - delta_h -0 kJ + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 + delta_h -0 kJ Strengite - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -9.3601 kJ + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -9.3601 kJ Mn3(PO4)2 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 8.8701 kJ + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 8.8701 kJ MnHPO4 MnHPO4 = Mn+2 + PO4-3 + H+ - log_k -25.4 - delta_h -0 kJ + log_k -25.4 + delta_h -0 kJ (VO)3(PO4)2 - (VO)3(PO4)2 = 3VO+2 + 2PO4-3 - log_k -25.1 - delta_h -0 kJ + (VO)3(PO4)2 = 3 VO+2 + 2 PO4-3 + log_k -25.1 + delta_h -0 kJ Mg3(PO4)2 - Mg3(PO4)2 = 3Mg+2 + 2PO4-3 - log_k -23.28 - delta_h -0 kJ + Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3 + log_k -23.28 + delta_h -0 kJ MgHPO4:3H2O - MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O - log_k -18.175 - delta_h -0 kJ + MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O + log_k -18.175 + delta_h -0 kJ FCO3Apatite - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 164.808 kJ + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 164.808 kJ Hydroxylapatite - Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O - log_k -44.333 - delta_h -0 kJ + Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O + log_k -44.333 + delta_h -0 kJ CaHPO4:2H2O - CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O - log_k -18.995 - delta_h 23 kJ + CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O + log_k -18.995 + delta_h 23 kJ CaHPO4 CaHPO4 = Ca+2 + H+ + PO4-3 - log_k -19.275 - delta_h 31 kJ + log_k -19.275 + delta_h 31 kJ Ca3(PO4)2(beta) - Ca3(PO4)2 = 3Ca+2 + 2PO4-3 - log_k -28.92 - delta_h 54 kJ + Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3 + log_k -28.92 + delta_h 54 kJ Ca4H(PO4)3:3H2O - Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O - log_k -47.08 - delta_h -0 kJ + Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O + log_k -47.08 + delta_h -0 kJ SrHPO4 SrHPO4 = Sr+2 + H+ + PO4-3 - log_k -19.295 - delta_h -0 kJ + log_k -19.295 + delta_h -0 kJ BaHPO4 BaHPO4 = Ba+2 + H+ + PO4-3 - log_k -19.775 - delta_h -0 kJ + log_k -19.775 + delta_h -0 kJ U(HPO4)2:4H2O - U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O - log_k -51.584 - delta_h 16.0666 kJ + U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O + log_k -51.584 + delta_h 16.0666 kJ (UO2)3(PO4)2 - (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 - log_k -49.4 - delta_h 397.062 kJ + (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3 + log_k -49.4 + delta_h 397.062 kJ UO2HPO4 UO2HPO4 = UO2+2 + H+ + PO4-3 - log_k -24.225 - delta_h -0 kJ + log_k -24.225 + delta_h -0 kJ Uramphite - (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 - log_k -51.749 - delta_h 40.5848 kJ + (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3 + log_k -51.749 + delta_h 40.5848 kJ Przhevalskite - Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 - log_k -44.365 - delta_h -46.024 kJ + Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3 + log_k -44.365 + delta_h -46.024 kJ Torbernite - Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 - log_k -45.279 - delta_h -66.5256 kJ + Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3 + log_k -45.279 + delta_h -66.5256 kJ Bassetite - Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 - log_k -44.485 - delta_h -83.2616 kJ + Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3 + log_k -44.485 + delta_h -83.2616 kJ Saleeite - Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 - log_k -43.646 - delta_h -84.4331 kJ + Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3 + log_k -43.646 + delta_h -84.4331 kJ Ningyoite - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -9.4977 kJ + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -9.4977 kJ H-Autunite - H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3 - log_k -47.931 - delta_h -15.0624 kJ + H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3 + log_k -47.931 + delta_h -15.0624 kJ Autunite - Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 - log_k -43.927 - delta_h -59.9986 kJ + Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3 + log_k -43.927 + delta_h -59.9986 kJ Sr-Autunite - Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 - log_k -44.457 - delta_h -54.6012 kJ + Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3 + log_k -44.457 + delta_h -54.6012 kJ Na-Autunite - Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3 - log_k -47.409 - delta_h -1.9246 kJ + Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3 + log_k -47.409 + delta_h -1.9246 kJ K-Autunite - K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3 - log_k -48.244 - delta_h 24.5182 kJ + K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3 + log_k -48.244 + delta_h 24.5182 kJ Uranocircite - Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 - log_k -44.631 - delta_h -42.2584 kJ + Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3 + log_k -44.631 + delta_h -42.2584 kJ Pb3(AsO4)2 - Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 - log_k 5.8 - delta_h -0 kJ + Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4 + log_k 5.8 + delta_h -0 kJ AlAsO4:2H2O - AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O - log_k 4.8 - delta_h -0 kJ + AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O + log_k 4.8 + delta_h -0 kJ Zn3(AsO4)2:2.5H2O - Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O - log_k 13.65 - delta_h -0 kJ + Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O + log_k 13.65 + delta_h -0 kJ Cu3(AsO4)2:2H2O - Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O - log_k 6.1 - delta_h -0 kJ + Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O + log_k 6.1 + delta_h -0 kJ Ag3AsO3 - Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3 - log_k 2.1573 - delta_h -0 kJ + Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3 + log_k 2.1573 + delta_h -0 kJ Ag3AsO4 - Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4 - log_k -2.7867 - delta_h -0 kJ + Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4 + log_k -2.7867 + delta_h -0 kJ Ni3(AsO4)2:8H2O - Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O - log_k 15.7 - delta_h -0 kJ + Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O + log_k 15.7 + delta_h -0 kJ Co3(AsO4)2 - Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4 - log_k 13.0341 - delta_h -0 kJ + Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4 + log_k 13.0341 + delta_h -0 kJ FeAsO4:2H2O - FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O - log_k 0.4 - delta_h -0 kJ + FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O + log_k 0.4 + delta_h -0 kJ Mn3(AsO4)2:8H2O - Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O - log_k 12.5 - delta_h -0 kJ + Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O + log_k 12.5 + delta_h -0 kJ Ca3(AsO4)2:4H2O - Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O - log_k 22.3 - delta_h -0 kJ + Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O + log_k 22.3 + delta_h -0 kJ Ba3(AsO4)2 - Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 - log_k -8.91 - delta_h 11.0458 kJ + Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4 + log_k -8.91 + delta_h 11.0458 kJ #NH4VO3 # NH4VO3 + 2H+ = 2VO2+ + H2O # log_k 3.8 # delta_h 30 kJ Pb3(VO4)2 - Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O - log_k 6.14 - delta_h -72.6342 kJ + Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O + log_k 6.14 + delta_h -72.6342 kJ Pb2V2O7 - Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O - log_k -1.9 - delta_h -26.945 kJ + Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O + log_k -1.9 + delta_h -26.945 kJ AgVO3 - AgVO3 + 2H+ = Ag+ + VO2+ + H2O - log_k 0.77 - delta_h -0 kJ + AgVO3 + 2 H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kJ Ag2HVO4 - Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O - log_k 1.48 - delta_h -0 kJ + Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O + log_k 1.48 + delta_h -0 kJ Ag3H2VO5 - Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O - log_k 5.18 - delta_h -0 kJ + Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O + log_k 5.18 + delta_h -0 kJ Fe(VO3)2 - Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O - log_k -3.72 - delta_h -61.6722 kJ + Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O + log_k -3.72 + delta_h -61.6722 kJ Mn(VO3)2 - Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O - log_k 4.9 - delta_h -92.4664 kJ + Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O + log_k 4.9 + delta_h -92.4664 kJ Mg(VO3)2 - Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O - log_k 11.28 - delta_h -136.649 kJ + Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O + log_k 11.28 + delta_h -136.649 kJ Mg2V2O7 - Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O - log_k 26.36 - delta_h -255.224 kJ + Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O + log_k 26.36 + delta_h -255.224 kJ Carnotite - KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O - log_k 0.23 - delta_h -36.4008 kJ + KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O + log_k 0.23 + delta_h -36.4008 kJ Tyuyamunite - Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O - log_k 4.08 - delta_h -153.134 kJ + Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O + log_k 4.08 + delta_h -153.134 kJ Ca(VO3)2 - Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O - log_k 5.66 - delta_h -84.7678 kJ + Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O + log_k 5.66 + delta_h -84.7678 kJ Ca3(VO4)2 - Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O - log_k 38.96 - delta_h -293.466 kJ + Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O + log_k 38.96 + delta_h -293.466 kJ Ca2V2O7 - Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O - log_k 17.5 - delta_h -159.494 kJ + Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O + log_k 17.5 + delta_h -159.494 kJ Ca3(VO4)2:4H2O - Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O - log_k 39.86 - delta_h -0 kJ + Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O + log_k 39.86 + delta_h -0 kJ Ca2V2O7:2H2O - Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O - log_k 21.552 - delta_h -0 kJ + Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O + log_k 21.552 + delta_h -0 kJ Ba3(VO4)2:4H2O - Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O - log_k 32.94 - delta_h -0 kJ + Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O + log_k 32.94 + delta_h -0 kJ Ba2V2O7:2H2O - Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O - log_k 15.872 - delta_h -0 kJ + Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O + log_k 15.872 + delta_h -0 kJ NaVO3 - NaVO3 + 2H+ = Na+ + VO2+ + H2O - log_k 3.8582 - delta_h -30.1799 kJ + NaVO3 + 2 H+ = Na+ + VO2+ + H2O + log_k 3.8582 + delta_h -30.1799 kJ Na3VO4 - Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O - log_k 36.6812 - delta_h -184.61 kJ + Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O + log_k 36.6812 + delta_h -184.61 kJ Na4V2O7 - Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O - log_k 37.4 - delta_h -201.083 kJ + Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O + log_k 37.4 + delta_h -201.083 kJ Halloysite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 9.5749 - delta_h -181.43 kJ + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 9.5749 + delta_h -181.43 kJ Kaolinite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 7.435 - delta_h -148 kJ + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 7.435 + delta_h -148 kJ Greenalite - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O - log_k 20.81 - delta_h -0 kJ + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 + delta_h -0 kJ Chrysotile - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.2 - delta_h -196 kJ + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.2 + delta_h -196 kJ Sepiolite - Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4 - log_k 15.76 - delta_h -114.089 kJ + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + log_k 15.76 + delta_h -114.089 kJ Sepiolite(A) - Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 - log_k 18.78 - delta_h -0 kJ + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.78 + delta_h -0 kJ PHASES O2(g) - O2 + 4H+ + 4e- = 2H2O - log_k 83.0894 - delta_h -571.66 kJ + O2 + 4 H+ + 4 e- = 2 H2O + log_k 83.0894 + delta_h -571.66 kJ CH4(g) - CH4 + 3H2O = CO3-2 + 8e- + 10H+ - log_k -41.0452 - delta_h 257.133 kJ + CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+ + log_k -41.0452 + delta_h 257.133 kJ CO2(g) - CO2 + H2O = 2H+ + CO3-2 - log_k -18.147 - delta_h 4.06 kJ + CO2 + H2O = 2 H+ + CO3-2 + log_k -18.147 + delta_h 4.06 kJ H2S(g) H2S = H+ + HS- - log_k -8.01 - delta_h -0 kJ + log_k -8.01 + delta_h -0 kJ H2Se(g) H2Se = HSe- + H+ - log_k -4.96 - delta_h -15.3 kJ + log_k -4.96 + delta_h -15.3 kJ Hg(g) - Hg = 0.5Hg2+2 + e- - log_k -7.8733 - delta_h 22.055 kJ + Hg = 0.5 Hg2+2 + e- + log_k -7.8733 + delta_h 22.055 kJ Hg2(g) - Hg2 = Hg2+2 + 2e- - log_k -14.9554 - delta_h 58.07 kJ + Hg2 = Hg2+2 + 2 e- + log_k -14.9554 + delta_h 58.07 kJ Hg(CH3)2(g) - Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ - log_k -73.7066 - delta_h 481.99 kJ + Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+ + log_k -73.7066 + delta_h 481.99 kJ HgF(g) - HgF = 0.5Hg2+2 + F- - log_k 32.6756 - delta_h -254.844 kJ + HgF = 0.5 Hg2+2 + F- + log_k 32.6756 + delta_h -254.844 kJ HgF2(g) - HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ - log_k 12.5652 - delta_h -165.186 kJ + HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+ + log_k 12.5652 + delta_h -165.186 kJ HgCl(g) - HgCl = 0.5Hg2+2 + Cl- - log_k 19.4966 - delta_h -162.095 kJ + HgCl = 0.5 Hg2+2 + Cl- + log_k 19.4966 + delta_h -162.095 kJ HgBr(g) - HgBr = 0.5Hg2+2 + Br- - log_k 16.7566 - delta_h -142.157 kJ + HgBr = 0.5 Hg2+2 + Br- + log_k 16.7566 + delta_h -142.157 kJ HgBr2(g) - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -18.3881 - delta_h 54.494 kJ + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -18.3881 + delta_h 54.494 kJ HgI(g) - HgI = 0.5Hg2+2 + I- - log_k 11.3322 - delta_h -106.815 kJ + HgI = 0.5 Hg2+2 + I- + log_k 11.3322 + delta_h -106.815 kJ HgI2(g) - HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ - log_k -27.2259 - delta_h 114.429 kJ + HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ + log_k -27.2259 + delta_h 114.429 kJ SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES -Hfo_wOH = Hfo_wOH - log_k 0.0 -Hfo_sOH = Hfo_sOH - log_k 0.0 +Hfo_wOH = Hfo_wOH + log_k 0 +Hfo_sOH = Hfo_sOH + log_k 0 Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 - delta_h 0 kJ + log_k 7.29 + delta_h 0 kJ # Id: 8113302 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 - delta_h 0 kJ + log_k -8.93 + delta_h 0 kJ # Id: 8113301 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 - delta_h 0 kJ + log_k 7.29 + delta_h 0 kJ # Id: 8123302 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 - delta_h 0 kJ + log_k -8.93 + delta_h 0 kJ # Id: 8123301 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 - delta_h 0 kJ + log_k 5.46 + delta_h 0 kJ # Id: 8111000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 - delta_h 0 kJ + log_k -7.2 + delta_h 0 kJ # Id: 8121000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 - delta_h 0 kJ + log_k 4.97 + delta_h 0 kJ # Id: 8111500 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -5.85 - delta_h 0 kJ + log_k -5.85 + delta_h 0 kJ # Id: 8121500 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - log_k -4.6 - delta_h 0 kJ + log_k -4.6 + delta_h 0 kJ # Id: 8124600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Ag+ = Hfo_sOAg + H+ - log_k -1.72 - delta_h 0 kJ + log_k -1.72 + delta_h 0 kJ # Id: 8110200 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Ag+ = Hfo_wOAg + H+ - log_k -5.3 - delta_h 0 kJ + log_k -5.3 + delta_h 0 kJ # Id: 8120200 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.37 - delta_h 0 kJ + log_k 0.37 + delta_h 0 kJ # Id: 8115400 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 - delta_h 0 kJ + log_k -2.5 + delta_h 0 kJ # Id: 8125400 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 - delta_h 0 kJ + log_k 0.47 + delta_h 0 kJ # Id: 8111600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.9 - delta_h 0 kJ + log_k -2.9 + delta_h 0 kJ # Id: 8121600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Co+2 = Hfo_sOCo+ + H+ - log_k -0.46 - delta_h 0 kJ + log_k -0.46 + delta_h 0 kJ # Id: 8112000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Co+2 = Hfo_wOCo+ + H+ - log_k -3.01 - delta_h 0 kJ + log_k -3.01 + delta_h 0 kJ # Id: 8122000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 - delta_h 0 kJ + log_k 0.99 + delta_h 0 kJ # Id: 8119500 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 - delta_h 0 kJ + log_k -1.99 + delta_h 0 kJ # Id: 8129500 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 - delta_h 0 kJ + log_k 2.89 + delta_h 0 kJ # Id: 8112310 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 - delta_h 0 kJ + log_k 0.6 + delta_h 0 kJ # Id: 8123100 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 - delta_h 0 kJ + log_k 4.65 + delta_h 0 kJ # Id: 8116000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 - delta_h 0 kJ + log_k 0.3 + delta_h 0 kJ # Id: 8126000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ - log_k 5.7 - delta_h 0 kJ + log_k 5.7 + delta_h 0 kJ # Id: 8111100 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ - log_k 3.3 - delta_h 0 kJ + log_k 3.3 + delta_h 0 kJ # Id: 8121100 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2H2O - log_k 13.95 - delta_h 0 kJ +Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2 H2O + log_k 13.95 + delta_h 0 kJ # Id: 8113610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2H2O - log_k 12.64 - delta_h 0 kJ +Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2 H2O + log_k 12.64 + delta_h 0 kJ # Id: 8123610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2H2O - log_k 15.1 - delta_h 0 kJ +Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2 H2O + log_k 15.1 + delta_h 0 kJ # Id: 8117900 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2H2O - log_k 13 - delta_h 0 kJ +Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2 H2O + log_k 13 + delta_h 0 kJ # Id: 8127900 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cr(OH)2+ = Hfo_sOCrOH+ + H2O - log_k 11.63 - delta_h 0 kJ + log_k 11.63 + delta_h 0 kJ # Id: 8112110 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O - log_k 5.41 - delta_h 0 kJ + log_k 5.41 + delta_h 0 kJ # Id: 8110600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 - delta_h 0 kJ + log_k 5.41 + delta_h 0 kJ # Id: 8120600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O - log_k 0.62 - delta_h 0 kJ + log_k 0.62 + delta_h 0 kJ # Id: 8110900 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 - delta_h 0 kJ + log_k 0.62 + delta_h 0 kJ # Id: 8120900 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + PO4-3 + 3H+ = Hfo_sH2PO4 + H2O - log_k 31.29 - delta_h 0 kJ +Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O + log_k 31.29 + delta_h 0 kJ # Id: 8115800 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 - delta_h 0 kJ +Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + delta_h 0 kJ # Id: 8125800 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + PO4-3 + 2H+ = Hfo_sHPO4- + H2O - log_k 25.39 - delta_h 0 kJ +Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O + log_k 25.39 + delta_h 0 kJ # Id: 8115801 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 - delta_h 0 kJ +Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 + delta_h 0 kJ # Id: 8125801 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O - log_k 17.72 - delta_h 0 kJ + log_k 17.72 + delta_h 0 kJ # Id: 8115802 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 - delta_h 0 kJ + log_k 17.72 + delta_h 0 kJ # Id: 8125802 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O - log_k 8.61 - delta_h 0 kJ + log_k 8.61 + delta_h 0 kJ # Id: 8110610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O - log_k 8.61 - delta_h 0 kJ + log_k 8.61 + delta_h 0 kJ # Id: 8120610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ - log_k 2.81 - delta_h 0 kJ + log_k 2.81 + delta_h 0 kJ # Id: 8110611 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ - log_k 2.81 - delta_h 0 kJ + log_k 2.81 + delta_h 0 kJ # Id: 8120611 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3H+ - log_k -10.12 - delta_h 0 kJ +Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+ + log_k -10.12 + delta_h 0 kJ # Id: 8110613 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3H+ - log_k -10.12 - delta_h 0 kJ +Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+ + log_k -10.12 + delta_h 0 kJ # Id: 8120613 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + VO2+ + 2H2O = Hfo_sOHVO4-3 + 4H+ - log_k -16.63 - delta_h 0 kJ +Hfo_sOH + VO2+ + 2 H2O = Hfo_sOHVO4-3 + 4 H+ + log_k -16.63 + delta_h 0 kJ # Id: 8119031 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + VO2+ + 2H2O = Hfo_wOHVO4-3 + 4H+ - log_k -16.63 - delta_h 0 kJ +Hfo_wOH + VO2+ + 2 H2O = Hfo_wOHVO4-3 + 4 H+ + log_k -16.63 + delta_h 0 kJ # Id: 8129031 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + SO4-2 + H+ = Hfo_sSO4- + H2O - log_k 7.78 - delta_h 0 kJ + log_k 7.78 + delta_h 0 kJ # Id: 8117320 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 - delta_h 0 kJ + log_k 7.78 + delta_h 0 kJ # Id: 8127320 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + SO4-2 = Hfo_sOHSO4-2 - log_k 0.79 - delta_h 0 kJ + log_k 0.79 + delta_h 0 kJ # Id: 8117321 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 - delta_h 0 kJ + log_k 0.79 + delta_h 0 kJ # Id: 8127321 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + HSeO3- = Hfo_sSeO3- + H2O - log_k 4.29 - delta_h 0 kJ + log_k 4.29 + delta_h 0 kJ # Id: 8117610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + HSeO3- = Hfo_wSeO3- + H2O - log_k 4.29 - delta_h 0 kJ + log_k 4.29 + delta_h 0 kJ # Id: 8127610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + HSeO3- = Hfo_sOHSeO3-2 + H+ - log_k -3.23 - delta_h 0 kJ + log_k -3.23 + delta_h 0 kJ # Id: 8117611 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + HSeO3- = Hfo_wOHSeO3-2 + H+ - log_k -3.23 - delta_h 0 kJ + log_k -3.23 + delta_h 0 kJ # Id: 8127611 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + SeO4-2 + H+ = Hfo_sSeO4- + H2O - log_k 7.73 - delta_h 0 kJ + log_k 7.73 + delta_h 0 kJ # Id: 8117620 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O - log_k 7.73 - delta_h 0 kJ + log_k 7.73 + delta_h 0 kJ # Id: 8127620 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + SeO4-2 = Hfo_sOHSeO4-2 - log_k 0.8 - delta_h 0 kJ + log_k 0.8 + delta_h 0 kJ # Id: 8117621 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 - log_k 0.8 - delta_h 0 kJ + log_k 0.8 + delta_h 0 kJ # Id: 8127621 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + CrO4-2 + H+ = Hfo_sCrO4- + H2O - log_k 10.85 - delta_h 0 kJ + log_k 10.85 + delta_h 0 kJ # Id: 8112120 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + CrO4-2 + H+ = Hfo_wCrO4- + H2O - log_k 10.85 - delta_h 0 kJ + log_k 10.85 + delta_h 0 kJ # Id: 8122120 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + CrO4-2 = Hfo_sOHCrO4-2 - log_k 3.9 - delta_h 0 kJ + log_k 3.9 + delta_h 0 kJ # Id: 8112121 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + CrO4-2 = Hfo_wOHCrO4-2 - log_k 3.9 - delta_h 0 kJ + log_k 3.9 + delta_h 0 kJ # Id: 8122121 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + MoO4-2 + H+ = Hfo_sMoO4- + H2O - log_k 9.5 - delta_h 0 kJ + log_k 9.5 + delta_h 0 kJ # Id: 8114800 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + MoO4-2 + H+ = Hfo_wMoO4- + H2O - log_k 9.5 - delta_h 0 kJ + log_k 9.5 + delta_h 0 kJ # Id: 8124800 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + MoO4-2 = Hfo_sOHMoO4-2 - log_k 2.4 - delta_h 0 kJ + log_k 2.4 + delta_h 0 kJ # Id: 8114801 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + MoO4-2 = Hfo_wOHMoO4-2 - log_k 2.4 - delta_h 0 kJ + log_k 2.4 + delta_h 0 kJ # Id: 8124801 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2H2O - log_k 8.4 - delta_h 0 kJ +Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2 H2O + log_k 8.4 + delta_h 0 kJ # Id: 8117410 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2H2O - log_k 8.4 - delta_h 0 kJ +Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2 H2O + log_k 8.4 + delta_h 0 kJ # Id: 8127410 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Sb(OH)6- = Hfo_sOHSbO(OH)4- + H2O - log_k 1.3 - delta_h 0 kJ + log_k 1.3 + delta_h 0 kJ # Id: 8117411 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Sb(OH)6- = Hfo_wOHSbO(OH)4- + H2O - log_k 1.3 - delta_h 0 kJ + log_k 1.3 + delta_h 0 kJ # Id: 8127411 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cyanide- + H+ = Hfo_sCyanide + H2O - log_k 13 - delta_h 0 kJ + log_k 13 + delta_h 0 kJ # Id: 8111430 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Cyanide- + H+ = Hfo_wCyanide + H2O - log_k 13 - delta_h 0 kJ + log_k 13 + delta_h 0 kJ # Id: 8121430 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cyanide- = Hfo_sOHCyanide- - log_k 5.7 - delta_h 0 kJ + log_k 5.7 + delta_h 0 kJ # Id: 8111431 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Cyanide- = Hfo_wOHCyanide- - log_k 5.7 - delta_h 0 kJ + log_k 5.7 + delta_h 0 kJ # Id: 8121431 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: END diff --git a/database/phreeqc.dat b/database/phreeqc.dat index 65c1656f..04fe478e 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -1,1417 +1,1417 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# Created 22 May 2024 19:55:37 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat + # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES # -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw # -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 0 -E e- 0 0.0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N -N(+3) NO2- 0 N -N(0) N2 0 N -N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu -# redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas -Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +H H+ -1 H 1.008 +H(0) H2 0 H +H(1) H+ -1 H +E e- 1 0 0 +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2 HCO3 12.0111 +C(+4) CO3-2 2 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N 14.0067 +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) - -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -gamma 9 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif + +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) +# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O + -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence -Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M -Mg+2 = Mg+2 - -gamma 5.5 0.20 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 -Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 -# for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 - -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 -K+ = K+ - -gamma 3.5 0.015 - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 - -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 -Fe+2 = Fe+2 - -gamma 6.0 0 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 -Mn+2 = Mn+2 - -gamma 6.0 0 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 -Al+3 = Al+3 - -gamma 9.0 0 - -dw 0.559e-9 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. -Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -dw 0.848e-9 100 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 -Sr+2 = Sr+2 - -gamma 5.260 0.121 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 -H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 -Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute -CO3-2 = CO3-2 - -gamma 5.4 0 - -dw 0.955e-9 28.9 14.3 98.1 - -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 - -viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00 -SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -dw 1.07e-9 187 2.64 22.6 - -Vm 9.379 3.26 0 -7.13 4.30 0 0 0 -3.73e-2 0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -1.83 1.907 4.8e-4 1.7e-3 -1.60e-2 4.40 -0.143 -NO3- = NO3- - -gamma 3.0 0 - -dw 1.9e-9 184 1.85 3.85 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 - -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 -#AmmH+ = AmmH+ -# -gamma 2.5 0 -# -dw 1.98e-9 312 0.95 4.53 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 -# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -H3BO3 = H3BO3 - -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt -PO4-3 = PO4-3 - -gamma 4.0 0 - -dw 0.612e-9 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 -F- = F- - -gamma 3.5 0 - -dw 1.46e-9 10 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 Li+ = Li+ - -gamma 6.0 0 - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 + -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 +Na+ = Na+ + -gamma 4 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 +K+ = K+ + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.2 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5 0.165 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 +Sr+2 = Sr+2 + -gamma 5.26 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 +Ba+2 = Ba+2 + -gamma 5 0 + -gamma 4 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 +Fe+2 = Fe+2 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 + -dw 0.559e-9 +H4SiO4 = H4SiO4 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 +CO3-2 = CO3-2 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 +SO4-2 = SO4-2 + -gamma 5 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 +NO3- = NO3- + -gamma 3 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 + -dw 1.9e-9 104 1.11 +# AmmH+ = AmmH+ +# -gamma 2.5 0 +# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 +# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -dw 1.98e-9 203 1.47 2.644 6.81e-2 +H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt + -dw 1.1e-9 +PO4-3 = PO4-3 + -gamma 4 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 +F- = F- + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3.0 0 - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 + -gamma 3 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 - -gamma 5.0 0 - -dw 0.715e-9 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -gamma 5 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 Cd+2 = Cd+2 - -dw 0.717e-9 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 Pb+2 = Pb+2 - -dw 0.945e-9 - -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 Cu+2 = Cu+2 - -gamma 6.0 0 - -dw 0.733e-9 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -gamma 6 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 H+ + Cl- = HCl - -log_k -0.5 - -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C - -gamma 0 0.4256 - -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329 - -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -dw 1.18e-9 -182 0.351 -4.94 - -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 - -viscosity 0 0.117 -2.91e-2 0 0 0 0.896 + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 -2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 - -analytical_expression 8.68 -0.0103 -2190 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 14.58 1.84 4.14 -2.46 -3.20 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.2 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 + -log_k 41.071 -delta_h -61.039 kcal - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988 - -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15 2.861 HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5 0 + -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 - -delta_h -60.140 kcal - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -log_k 33.65 + -delta_h -60.14 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 HS- + H+ = H2S - -log_k 6.994 - -delta_h -5.30 kcal - -analytical -11.17 0.02386 3279.0 - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 -2H2S = (H2S)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -log_k 6.994; -delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 H2Sg = HSg- + H+ - -log_k -6.994 - -delta_h 5.30 kcal - -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt -2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 - -delta_h -43.760 kcal - -gamma 3.0 0 - -dw 1.91e-9 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -log_k 28.57 + -delta_h -43.76 kcal + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 -#AmmH+ = Amm + H+ + -log_k 207.08 + -delta_h -312.13 kcal + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - -log_k 119.077 - -delta_h -187.055 kcal - -gamma 2.5 0 - -dw 1.98e-9 312 0.95 4.53 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +#AmmH+ = Amm + H+ NH4+ = NH3 + H+ - -log_k -9.252 - -delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -dw 2.28e-9 - -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -log_k 1.11; -delta_h 13.2 kcal - -gamma 5 -0.163 - -Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1 - -dw 1.1e-9 400 1.85 200 - -viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507 + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.3 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 + -dw 1.35e-9 500 12.5 3 -1 H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal + -log_k -9.24 + -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal + -log_k -0.4 + -delta_h 1.85 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal + -log_k 7.63 + -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 - -delta_h -1.614 kcal + -log_k 13.67 + -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 - -delta_h -1.846 kcal + -log_k 20.28 + -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 - -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 + -log_k 12.346 + -delta_h -3.53 kcal + -gamma 5 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -dw 0.846e-9 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 -PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 + -log_k 19.553 + -delta_h -4.52 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3 H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt + -log_k 3.76 + -delta_h 4.55 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 + -log_k -12.78 Ca+2 + CO3-2 = CaCO3 - -log_k 3.224 - -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435 - -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 - -gamma 6.0 0 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6 0 + -Vm 30.19 .01 5.75 -2.78 .308 5.4 -dw 5.06e-10 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal + -log_k 2.25 + -delta_h 1.325 kcal -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt + -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 + -log_k 1.08 Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 + -log_k 6.459 + -delta_h 3.1 kcal + -gamma 5.4 0 Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 + -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 + -log_k 1.408 -delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal - # -gamma 5.5 0.0 - # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 + -log_k -11.44 -delta_h 15.952 kcal - -gamma 6.5 0 + -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.991 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 + -log_k 11.399 -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt -dw 4.78e-10 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt Mg+2 + SO4-2 = MgSO4 - -log_k 2.42; -delta_h 19.0 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 0 0.20 - -Vm 13.18 -25.67 -21.23 0 0.800 0 0 0 0 0 - -dw 4.45e-10 - -viscosity -0.590 0.768 -3.8e-4 0.283 1.1e-3 1.09 0 + -gamma 0 0.2 + -log_k 2.42; -delta_h 19 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.6 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 7 0.047 - -Vm 12.725 -28.73 0.219 0 -0.264 0 23.44 0 0.213 5.1e-2 - -Dw 1e-9 -2926 6.10e-2 -5.41 - -viscosity -0.162 9.6e-4 -4.65e-2 0.179 1.56e-2 1.66 0 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8 0 0.965 Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 + -log_k 6.589 + -delta_h 3.1 kcal + -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 + -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 + -log_k 1.513 -delta_h 3.4 kcal - -gamma 5.4 0 + -gamma 5.4 0 Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt + -log_k 1.82 + -delta_h 3.2 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH - -log_k -10 # remove this complex -# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC - # -log_k 1.27 - # -delta_h 8.91 kcal - # -dw 1.2e-9 -400 1e-10 1e-10 - # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 - # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 + -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.18; -delta_h 27 kJ - -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62–71. - -gamma 0 0.23 - -dw 6.73e-10 -400 1e-10 1e-10 - -Vm 9 -6 - -viscosity 0 0 0 0.1 3e-2 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -gamma 0 0 - -Vm 9.993 -8.75 0 -2.95 2.59 0 8.40 0 -1.82e-2 0.672 - -dw 1.183e-9 438 1e-10 1e-10 - -viscosity 7.94e-2 6.96e-2 1.51e-2 7.62e-2 2.84e-2 1.74 0.120 + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.5 0.392 0.521 Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -4.022 8.217e-3 0 0 1.90e5 # arcanite solubility, 0 - 200 oC - -gamma 0 8.3e-3 - -Vm 8.942 -5.05 -15.03 0 3.61 0 25.14 0 -5.06e-2 0.166 - -dw 5.11e-10 1694 -0.587 -4.43 - -viscosity -2.71 3.09 6e-4 -0.629 9.38e-2 0.778 0.975 + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 + -dw 0.9e-9 63 8.48 0 1.8 K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - -log_k -31.0 + -log_k -9.5 + -delta_h 13.2 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + -log_k -31 -delta_h 30.3 kcal - -gamma 5.0 0 + -gamma 5 0 Fe+2 + Cl- = FeCl+ - -log_k 0.14 + -log_k 0.14 Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 + -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 + -log_k 2 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 + -log_k 2.25 + -delta_h 3.23 kcal + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 -Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 -Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 + -log_k 1.08 +Fe+2 + 2 HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3 HS- = Fe(HS)3- + -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 + -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 + -log_k 2.7 + -gamma 5.4 0 Fe+2 + F- = FeF+ - -log_k 1.0 + -log_k 1 Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 + -log_k -13.02 + -delta_h 9.68 kcal + -gamma 9 0 Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal + -log_k -12.56 + -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - -log_k -20.57 - -delta_h 28.565 kcal + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + -log_k -20.57 + -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal + -log_k -2.95 + -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal + -log_k -6.3 + -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5 0 Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 + -log_k 2.13 + -gamma 5 0 Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 + -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5 0 Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 + -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal + -log_k 5.38 + -delta_h 4.6 kcal Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5 0 Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 + -log_k 5.43 + -gamma 5.4 0 Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5 0 Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5 0 Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal + -log_k 14 + -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - -log_k -34.8 - -gamma 5.0 0 + -log_k -10.59 + -delta_h 14.4 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + -log_k -34.8 + -gamma 5 0 Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 + -log_k 0.61 + -gamma 5 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 + -log_k 0.25 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 + -log_k -0.31 + -gamma 5 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 + -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 + -log_k 1.95 + -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -log_k 2.25 + -delta_h 3.37 kcal + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 - -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 + -log_k 0.84 + -gamma 5 0 Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 + -log_k -25.51 + -delta_h 25.8 kcal + -gamma 9 0 Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -log_k -5 + -delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 + -log_k -10.1 + -delta_h 26.9 kcal + -gamma 5.4 0 + -analytic 88.5 0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 + -log_k -22.7 + -delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 + -gamma 4.5 0 -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 + -log_k 3.5 -delta_h 2.29 kcal - -gamma 4.5 0 -Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + -log_k 5 -delta_h 3.11 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 + -log_k 0.46 Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 + -log_k 7 + -delta_h 1.06 kcal + -gamma 5.4 0 Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 + -log_k 12.7 + -delta_h 1.98 kcal + -gamma 5.4 0 Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal + -log_k 16.8 + -delta_h 2.16 kcal Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 + -log_k 19.4 + -delta_h 2.2 kcal + -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 - # log_k 20.6 - # delta_h 1.840 kcal + # log_k 20.6 + # delta_h 1.840 kcal # Al+3 + 6 F- = AlF6-3 - # log_k 20.6 + # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 + -log_k -23 + -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 - -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt + -log_k 30.18 + -delta_h -16.26 kcal + -gamma 5 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 + -log_k -13.47 + -gamma 5 0 Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 + -log_k 0.982 -delta_h 5.56 kcal - -analytic -3.0938 0.013669 + -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 + -log_k -13.29 + -gamma 5 0 Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 + -log_k 0.64 + -gamma 5 0 Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 -Cu+ + 2Cl- = CuCl2- - -log_k 5.50 + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2 Cl- = CuCl2- + -log_k 5.5 -delta_h -0.42 kcal - -gamma 4.0 0 -Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + -log_k 5.7 -delta_h 0.26 kcal - -gamma 5.0 0.0 -Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 + -gamma 5 0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 -Cu+2 + Cl- = CuCl+ - -log_k 0.43 + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 -delta_h 8.65 kcal - -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 + -gamma 4 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2 Cl- = CuCl2 + -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 -Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 + -Vm 26.8 0 -136 +Cu+2 + 3 Cl- = CuCl3- + -log_k -2.29 -delta_h 13.69 kcal - -gamma 4.0 0 -Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + -log_k -4.59 -delta_h 17.78 kcal - -gamma 5.0 0 -Cu+2 + F- = CuF+ - -log_k 1.26 + -gamma 5 0 +Cu+2 + F- = CuF+ + -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 + -log_k -8 + -gamma 4 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 + -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 + -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - -log_k -10.359 + -log_k -39.6 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + -log_k -10.359 -delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 + -analytical 2.497 0 -3833 Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 -Cu+2 + 3HS- = Cu(HS)3- - -log_k 25.9 + -log_k 2.31 + -delta_h 1.22 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3 HS- = Cu(HS)3- + -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 + -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 + -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 + -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 + -log_k -41.2 Zn+2 + Cl- = ZnCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 7.79 kcal - -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 + -gamma 4 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 + -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 -Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3 Cl- = ZnCl3- + -log_k 0.5 -delta_h 9.56 kcal - -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 -Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 + -gamma 4 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4 Cl- = ZnCl4-2 + -log_k 0.2 -delta_h 10.96 kcal - -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 -Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 -Zn+2 + 2HS- = Zn(HS)2 - -log_k 14.94 -Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 + -gamma 5 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2 HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3 HS- = Zn(HS)3- + -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 -Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 + -log_k 5.3 +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 + -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 + -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 -Zn+2 + Br- = ZnBr+ - -log_k -0.58 -Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 -Zn+2 + F- = ZnF+ - -log_k 1.15 + -Vm 2.51 0 18.8 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2 Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 + -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 + -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 + -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ - -log_k -9.39 + -log_k -47.35 +2 Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 -delta_h 10.9 kcal -Cd+2 + H2O + Cl- = CdOHCl + H+ - -log_k -7.404 +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ - -log_k 0.4 + -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ - -log_k 1.98 + -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 + -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 + -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 + -log_k 2.9 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 + -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 + -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 -Cd+2 + Br- = CdBr+ - -log_k 2.17 + -Vm 10.4 0 57.9 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ + -log_k 2.17 -delta_h -0.81 kcal -Cd+2 + 2Br- = CdBr2 - -log_k 2.9 -Cd+2 + F- = CdF+ - -log_k 1.1 -Cd+2 + 2F- = CdF2 - -log_k 1.5 -Cd+2 + HS- = CdHS+ - -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 - -log_k 16.53 -Cd+2 + 3HS- = Cd(HS)3- - -log_k 18.71 -Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 +Cd+2 + 2 Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2 F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2 HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3 HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4 HS- = Cd(HS)4-2 + -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 + -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 + -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 + -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 + -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 + -log_k -6.36 Pb+2 + Cl- = PbCl+ - -log_k 1.6 + -log_k 1.6 -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 + -log_k 1.8 -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt + -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 + -log_k 1.7 -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 + -log_k 1.38 -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt + -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 + -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 + -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 + -log_k 2.9 Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 + -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 - -log_k 15.27 -Pb+2 + 3HS- = Pb(HS)3- - -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - -log_k -23.88 - -delta_h 26.5 kcal + -log_k 3.47 +Pb+2 + 2 HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3 HS- = Pb(HS)3- + -log_k 16.57 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + -log_k -23.88 + -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ - -log_k 1.17 -Pb+2 + Br- = PbBr+ - -log_k 1.77 + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 -Pb+2 + F- = PbF+ - -log_k 1.25 -Pb+2 + 2F- = PbF2 - -log_k 2.56 -Pb+2 + 3F- = PbF3- - -log_k 3.42 -Pb+2 + 4F- = PbF4-2 - -log_k 3.1 +Pb+2 + 2 Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2 F- = PbF2 + -log_k 2.56 +Pb+2 + 3 F- = PbF3- + -log_k 3.42 +Pb+2 + 4 F- = PbF4-2 + -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 + -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 + -log_k -8.336 -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 + -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 - -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 - -delta_h -2.480 kcal + -log_k -10.89 + -delta_h -2.48 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 - -delta_h -1.430 kcal + -log_k -11.13 + -delta_h -1.43 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 - -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 + -log_k -9.271 + -delta_h -0.4 kcal + -analytic 155.0305 0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 - -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 + -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) + -analytic 68.2401 0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.710 kcal - -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -log_k -4.36 + -delta_h -1.71 kcal + -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 + -log_k -6.63 -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 - -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.776; -delta_h 5 kcal - -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 -Vm 65.5 Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 Vm 216 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 - Vm 147 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 - Vm 132 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 - Vm 53.8 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 + -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- - -log_k -10.6 - -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 - -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + -log_k -2.71 + -delta_h 3.34 kcal + -analytic -0.26 0 -731 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 - -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + -log_k -3.55 + -delta_h 4.72 kcal + -analytic -0.09 0 -1032 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 - -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + -log_k -3.98 + -delta_h 5.99 kcal + -analytic 0.41 0 -1309 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 - -delta_h -22.800 kcal + -log_k 8.11 + -delta_h -22.8 kcal -Vm 32.22 Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 - -delta_h -26.500 kcal + -log_k 10.8 + -delta_h -26.5 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 - -delta_h -35.300 kcal + -log_k 7.435 + -delta_h -35.3 kcal -Vm 99.35 Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 + -log_k -18.002 -delta_h 25.896 kcal -Vm 101.31 Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 - -delta_h 11.580 kcal + -log_k -19.714 + -delta_h 11.58 kcal -Vm 105.05 K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal + -log_k -20.573 + -delta_h 30.82 kcal -Vm 108.15 K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 + -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite - Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 - -delta_h 58.373 kcal + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal -Vm 156.16 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 68.34 Illite - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + -log_k -40.267 -delta_h 54.684 kcal -Vm 141.48 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 - -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 - -delta_h -10.700 kcal + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.76 + -delta_h -10.7 kcal -Vm 143.765 Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 + -log_k -4.008 -delta_h -30.845 kcal -Vm 30.39 Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal + -log_k -1 + -delta_h -14.48 kcal -Vm 20.84 Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 + -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 - -delta_h 11.300 kcal + -log_k -18.479 + -delta_h 11.3 kcal -Vm 23.48 FeS(ppt) FeS + H+ = Fe+2 + HS- - -log_k -3.915 + -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- - -log_k -4.648 + -log_k -4.648 -Vm 20.45 Sulfur - S + 2H+ + 2e- = H2S - -log_k 4.882 + S + 2 H+ + 2 e- = H2S + -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's + -log_k -36 +Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 - -delta_h -65.110 kcal + -log_k 41.38 + -delta_h -65.11 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 - -delta_h -100.640 kcal + -log_k 61.03 + -delta_h -100.64 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 + -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 + -log_k 15.2 Halite - NaCl = Cl- + Na+ - log_k 1.570 - -delta_h 1.37 + NaCl = Cl- + Na+ + log_k 1.57 + -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite - KCl = K+ + Cl- - log_k 0.900 - -delta_h 8.5 - # -analytic 3.984 0.0 -919.55 + KCl = K+ + Cl- + log_k 0.9 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 Vm 37.5 # Gases... CO2(g) CO2 = CO2 - -log_k -1.468 + -log_k -1.468 -delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.86 # critical P, atm + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm -Omega 0.225 # acentric factor H2O(g) H2O = H2O - -log_k 1.506; delta_h -44.03 kJ - -T_c 647.3; -P_c 217.60; -Omega 0.344 - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.6; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 O2(g) O2 = O2 - -log_k -2.8983 - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6; -P_c 49.80; -Omega 0.021 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 H2(g) H2 = H2 - -log_k -3.1050 - -delta_h -4.184 kJ - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2; -P_c 12.80; -Omega -0.225 + -log_k -3.105 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 N2(g) N2 = N2 - -log_k -3.1864 - -analytic -58.453 1.818e-3 3199 17.909 -27460 - -T_c 126.2; -P_c 33.50; -Omega 0.039 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.5; -Omega 0.039 H2S(g) - H2S = H+ + HS- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2; -P_c 88.20; -Omega 0.1 + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 #Amm(g) # Amm = Amm NH3(g) NH3 = NH3 - -log_k 1.7966 - -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 - -T_c 405.6; -P_c 111.3; -Omega 0.25 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 # redox-uncoupled gases Oxg(g) Oxg = Oxg - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 Hdg(g) Hdg = Hdg - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 Ntg(g) Ntg = Ntg - -analytic -58.453 1.81800e-3 3199 17.909 -27460 - T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) - H2Sg = H+ + HSg- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + -log_k -2.209 + -delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 Alunite - KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 - -delta_h -50.250 kcal + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + -log_k -1.4 + -delta_h -50.25 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 - -delta_h -31.280 kcal + -log_k -9.21 + -delta_h -31.28 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 + -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal + -log_k -10 + -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 - -delta_h -33.37 kcal + -log_k -11.618 + -delta_h 8.25 kcal +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 -Otavite 315 + -log_k 13.65 +Otavite 315 CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 - -delta_h -0.019 kcal -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 - -delta_h -16.63 kcal -CdSO4 329 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 - -delta_h -14.74 kcal -Cerussite 365 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal -Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 - -delta_h -13.99 kcal + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + -log_k 8.15 + -delta_h -13.99 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - -log_k 0.0 + -log_k 0 Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 + -log_k 0 + -gamma 4.08 0.082 K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 + -log_k -0.08 + -gamma 6 0 + -delta_h 1.4 # Merriam & Thomas, 1956 # !!!!! -# H+ + X- = HX -# -log_k 1.0 -# -gamma 9.0 0 +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 # AmmH+ + X- = AmmHX NH4+ + X- = NH4X - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 - Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 - -delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + -log_k 0.8 + -gamma 5 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 - Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 + Sr+2 + 2 X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 - Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 + Ba+2 + 2 X- = BaX2 + -log_k 0.91 + -gamma 4 0.153 + -delta_h 4.5 # Laudelout et al., 1968 - Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 + Mn+2 + 2 X- = MnX2 + -log_k 0.52 + -gamma 6 0 - Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 + Fe+2 + 2 X- = FeX2 + -log_k 0.44 + -gamma 6 0 - Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 + Cu+2 + 2 X- = CuX2 + -log_k 0.6 + -gamma 6 0 - Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 + Zn+2 + 2 X- = ZnX2 + -log_k 0.8 + -gamma 5 0 - Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 + Cd+2 + 2 X- = CdX2 + -log_k 0.8 + -gamma 0 0 - Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 + Pb+2 + 2 X- = PbX2 + -log_k 1.05 + -gamma 0 0 - Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 + Al+3 + 3 X- = AlX3 + -log_k 0.41 + -gamma 9 0 - AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 + AlOH+2 + 2 X- = AlOHX2 + -log_k 0.89 + -gamma 0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -1422,24 +1422,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - -log_k 0 + -log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - -log_k 0 + -log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### @@ -1448,52 +1448,52 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 + -log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ -log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 + -log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ -log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ -log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 + -log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 + -log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 + -log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 + -log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 + -log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 + -log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 + -log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 + -log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 + -log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 + -log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -1502,18 +1502,18 @@ SURFACE_SPECIES -log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 + -log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - -log_k -3.5 # table 10.5 + -log_k -3.5 # table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 + -log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ -log_k -11.55 ############################################### # ANIONS # @@ -1522,51 +1522,74 @@ SURFACE_SPECIES # Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + -log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 + -log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 + -log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 + -log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 + -log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 + -log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 + -log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for D&M model # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 + -log_k 12.56 - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + -log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 + +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -1576,25 +1599,25 @@ RATES # ####### # Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 Quartz -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... 50 SAVE moles * TIME -end @@ -1616,60 +1639,60 @@ Quartz # GFW Kspar 0.278 kg/mol # # Moles of Kspar per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space -# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere -# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar # # # Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.18 # 10% Kspar, 0.1 mm cubes -# -m 2.18 # Moles per L pore space -# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 K-feldspar -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1688,63 +1711,63 @@ K-feldspar # p. 162-163 and 395-399. # # Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.46 # 2% Albite, 0.1 mm cubes -# -m 0.46 # Moles per L pore space -# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 # # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L # GFW Albite 0.262 kg/mol # # Moles of Albite per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space -# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere -# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite Albite -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1752,27 +1775,27 @@ Albite #Calcite ######## # Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 # -m0 3.e-3 -# -m 3.e-3 +# -m 3.e-3 # -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor # -time 1 day Calcite -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol @@ -1788,27 +1811,27 @@ Calcite # rate equation is mol m^-2 s^-1. # # Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 0.3 0.67 .5 -0.11 -# -time 1 day in 10 +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end @@ -1817,27 +1840,27 @@ Pyrite ########## # # Example of KINETICS data block for SOC (sediment organic carbon): -# KINETICS 1 -# Organic_C -# -formula C -# -tol 1e-8 -# -m 5e-3 # SOC in mol -# -time 30 year in 15 +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end @@ -1850,33 +1873,34 @@ Organic_C # Rate equation given as mol L^-1 s^-1 # # Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -# -time 0.5 day in 10 +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 Pyrolusite -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end + END # ============================================================================================= -#(a) means amorphous. (d) means disordered, or less crystalline. -#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), -#precipitated, indicates an initial precipitate that is less crystalline. +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. #Zn(OH)2(e) indicates a specific crystal form, epsilon. -# ============================================================================================= +# ============================================================================================= # For the reaction aA + bB = cC + dD, # with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). @@ -1888,36 +1912,36 @@ END # H2O 0.49 0.19 0.19 0.49 # ============================================================================================= # The molar volumes of solids are entered with -# -Vm vm cm3/mol +# -Vm vm cm3/mol # vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from # Deer, Howie and Zussman, The rock-forming minerals, Longman. -# -------------------- +# -------------------- # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- -# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # The volume (cm3/mol) is # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + -# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) -# + z^2 / 2 * Av * f(I^0.5) -# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 # Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). # 41.84 transforms cal/bar/mol into cm3/mol. # pb is pressure in bar. # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, -# W is fitted on measured solution densities. +# W is fitted on measured solution densities. # z is charge of the solute species. # Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). # a0 is the ion-size parameter in the extended Debye-Hückel equation: -# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions @@ -1925,7 +1949,7 @@ END # n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. # ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp diff --git a/database/phreeqc_rates.dat b/database/phreeqc_rates.dat new file mode 100644 index 00000000..50a5e0d4 --- /dev/null +++ b/database/phreeqc_rates.dat @@ -0,0 +1,3149 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024 01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf +# Created 24 May 2024 01:58:45 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat + +# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: +# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw_formula element_gfw +# +H H+ -1 H 1.008 +H(0) H2 0 H +H(1) H+ -1 H +E e- 1 0 0 +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2 HCO3 12.0111 +C(+4) CO3-2 2 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N 14.0067 +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas + +SOLUTION_SPECIES +H+ = H+ + -gamma 9 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif + +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) +# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. +e- = e- +H2O = H2O + -dw 2.299e-9 -254 +# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence +Li+ = Li+ + -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 +Na+ = Na+ + -gamma 4 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 +K+ = K+ + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.2 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5 0.165 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 +Sr+2 = Sr+2 + -gamma 5.26 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 +Ba+2 = Ba+2 + -gamma 5 0 + -gamma 4 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 +Fe+2 = Fe+2 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 + -dw 0.559e-9 +H4SiO4 = H4SiO4 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 +CO3-2 = CO3-2 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 +SO4-2 = SO4-2 + -gamma 5 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 +NO3- = NO3- + -gamma 3 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 + -dw 1.9e-9 104 1.11 +# AmmH+ = AmmH+ + # -gamma 2.50 + # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + # -dw 1.98e-9 203 1.47 2.644 6.81e-2 +H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt + -dw 1.1e-9 +PO4-3 = PO4-3 + -gamma 4 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 +F- = F- + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 +Br- = Br- + -gamma 3 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -dw 2.09e-9 208 3.5 0 0.5737 +Zn+2 = Zn+2 + -gamma 5 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 +Cd+2 = Cd+2 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 +Pb+2 = Pb+2 + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 +Cu+2 = Cu+2 + -gamma 6 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +Oxg = Oxg # O2 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +Mtg = Mtg # CH4 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +Ntg = Ntg # N2 + -Vm 7 # Pray et al., 1952, IEC 44, 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +H2Sg = H2Sg # H2S + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +# aqueous species +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 +2 H2O = O2 + 4 H+ + 4 e- + -log_k -86.08 + -delta_h 134.79 kcal + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +2 H+ + 2 e- = H2 + -log_k -3.15 + -delta_h -1.759 kcal + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +H+ + Cl- = HCl + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 +CO3-2 + H+ = HCO3- + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 +CO3-2 + 2 H+ = CO2 + H2O + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.2 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + -log_k 41.071 + -delta_h -61.039 kcal + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +SO4-2 + H+ = HSO4- + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15 2.861 +HS- = S-2 + H+ + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5 0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + -log_k 33.65 + -delta_h -60.14 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +HS- + H+ = H2S + -log_k 6.994; -delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +H2Sg = HSg- + H+ + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +NO3- + 2 H+ + 2 e- = NO2- + H2O + -log_k 28.57 + -delta_h -43.76 kcal + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + -log_k 207.08 + -delta_h -312.13 kcal + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +#AmmH+ = Amm + H+ +NH4+ = NH3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +#AmmH+ + SO4-2 = AmmHSO4- +NH4+ + SO4-2 = NH4SO4- + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.3 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 + -dw 1.35e-9 500 12.5 3 -1 +H3BO3 = H2BO3- + H+ + -log_k -9.24 + -delta_h 3.224 kcal +H3BO3 + F- = BF(OH)3- + -log_k -0.4 + -delta_h 1.85 kcal +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + -log_k 7.63 + -delta_h 1.618 kcal +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + -log_k 13.67 + -delta_h -1.614 kcal +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + -log_k 20.28 + -delta_h -1.846 kcal +PO4-3 + H+ = HPO4-2 + -log_k 12.346 + -delta_h -3.53 kcal + -gamma 5 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 +PO4-3 + 2 H+ = H2PO4- + -log_k 19.553 + -delta_h -4.52 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3 H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 +H+ + F- = HF + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt +H+ + 2 F- = HF2- + -log_k 3.76 + -delta_h 4.55 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt +Ca+2 + H2O = CaOH+ + H+ + -log_k -12.78 +Ca+2 + CO3-2 = CaCO3 + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt +Ca+2 + CO3-2 + H+ = CaHCO3+ + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6 0 + -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -dw 5.06e-10 +Ca+2 + SO4-2 = CaSO4 + -log_k 2.25 + -delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt +Ca+2 + HSO4- = CaHSO4+ + -log_k 1.08 +Ca+2 + PO4-3 = CaPO4- + -log_k 6.459 + -delta_h 3.1 kcal + -gamma 5.4 0 +Ca+2 + HPO4-2 = CaHPO4 + -log_k 2.739 + -delta_h 3.3 kcal +Ca+2 + H2PO4- = CaH2PO4+ + -log_k 1.408 + -delta_h 3.4 kcal + -gamma 5.4 0 +# Ca+2 + F- = CaF+ + # -log_k 0.94 + # -delta_h 4.120 kcal + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt +Mg+2 + H2O = MgOH+ + H+ + -log_k -11.44 + -delta_h 15.952 kcal + -gamma 6.5 0 +Mg+2 + CO3-2 = MgCO3 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.991 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt + -dw 4.21e-10 +Mg+2 + H+ + CO3-2 = MgHCO3+ + -log_k 11.399 + -delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 +Mg+2 + SO4-2 = MgSO4 + -gamma 0 0.2 + -log_k 2.42; -delta_h 19 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.6 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -dw 4.45e-10 +SO4-2 + MgSO4 = Mg(SO4)2-2 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8 0 0.965 +Mg+2 + PO4-3 = MgPO4- + -log_k 6.589 + -delta_h 3.1 kcal + -gamma 5.4 0 +Mg+2 + HPO4-2 = MgHPO4 + -log_k 2.87 + -delta_h 3.3 kcal +Mg+2 + H2PO4- = MgH2PO4+ + -log_k 1.513 + -delta_h 3.4 kcal + -gamma 5.4 0 +Mg+2 + F- = MgF+ + -log_k 1.82 + -delta_h 3.2 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt +Na+ + OH- = NaOH + -log_k -10 # remove this complex +Na+ + HCO3- = NaHCO3 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 +Na+ + SO4-2 = NaSO4- + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.5 0.392 0.521 +Na+ + HPO4-2 = NaHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 +Na+ + F- = NaF + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 +K+ + SO4-2 = KSO4- + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 + -dw 0.9e-9 63 8.48 0 1.8 +K+ + HPO4-2 = KHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 +Fe+2 + H2O = FeOH+ + H+ + -log_k -9.5 + -delta_h 13.2 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + -log_k -31 + -delta_h 30.3 kcal + -gamma 5 0 +Fe+2 + Cl- = FeCl+ + -log_k 0.14 +Fe+2 + CO3-2 = FeCO3 + -log_k 4.38 +Fe+2 + HCO3- = FeHCO3+ + -log_k 2 +Fe+2 + SO4-2 = FeSO4 + -log_k 2.25 + -delta_h 3.23 kcal + -Vm -13 0 123 +Fe+2 + HSO4- = FeHSO4+ + -log_k 1.08 +Fe+2 + 2 HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3 HS- = Fe(HS)3- + -log_k 10.987 +Fe+2 + HPO4-2 = FeHPO4 + -log_k 3.6 +Fe+2 + H2PO4- = FeH2PO4+ + -log_k 2.7 + -gamma 5.4 0 +Fe+2 + F- = FeF+ + -log_k 1 +Fe+2 = Fe+3 + e- + -log_k -13.02 + -delta_h 9.68 kcal + -gamma 9 0 +Fe+3 + H2O = FeOH+2 + H+ + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -log_k -12.56 + -delta_h 24.8 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + -log_k -20.57 + -delta_h 28.565 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + -log_k -2.95 + -delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + -log_k -6.3 + -delta_h 14.3 kcal +Fe+3 + Cl- = FeCl+2 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5 0 +Fe+3 + 2 Cl- = FeCl2+ + -log_k 2.13 + -gamma 5 0 +Fe+3 + 3 Cl- = FeCl3 + -log_k 1.13 +Fe+3 + SO4-2 = FeSO4+ + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5 0 +Fe+3 + HSO4- = FeHSO4+2 + -log_k 2.48 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + -log_k 5.38 + -delta_h 4.6 kcal +Fe+3 + HPO4-2 = FeHPO4+ + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5 0 +Fe+3 + H2PO4- = FeH2PO4+2 + -log_k 5.43 + -gamma 5.4 0 +Fe+3 + F- = FeF+2 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5 0 +Fe+3 + 2 F- = FeF2+ + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5 0 +Fe+3 + 3 F- = FeF3 + -log_k 14 + -delta_h 5.4 kcal +Mn+2 + H2O = MnOH+ + H+ + -log_k -10.59 + -delta_h 14.4 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + -log_k -34.8 + -gamma 5 0 +Mn+2 + Cl- = MnCl+ + -log_k 0.61 + -gamma 5 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 +Mn+2 + 2 Cl- = MnCl2 + -log_k 0.25 + -Vm 1e-5 0 144 +Mn+2 + 3 Cl- = MnCl3- + -log_k -0.31 + -gamma 5 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 +Mn+2 + CO3-2 = MnCO3 + -log_k 4.9 +Mn+2 + HCO3- = MnHCO3+ + -log_k 1.95 + -gamma 5 0 +Mn+2 + SO4-2 = MnSO4 + -log_k 2.25 + -delta_h 3.37 kcal + -Vm -1.31 -1.83 62.3 -2.7 +Mn+2 + 2 NO3- = Mn(NO3)2 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 +Mn+2 + F- = MnF+ + -log_k 0.84 + -gamma 5 0 +Mn+2 = Mn+3 + e- + -log_k -25.51 + -delta_h 25.8 kcal + -gamma 9 0 +Al+3 + H2O = AlOH+2 + H+ + -log_k -5 + -delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + -log_k -10.1 + -delta_h 26.9 kcal + -gamma 5.4 0 + -analytic 88.5 0 -9391.6 -27.121 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + -log_k -22.7 + -delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 + -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 +Al+3 + SO4-2 = AlSO4+ + -log_k 3.5 + -delta_h 2.29 kcal + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + -log_k 5 + -delta_h 3.11 kcal + -gamma 4.5 0 +Al+3 + HSO4- = AlHSO4+2 + -log_k 0.46 +Al+3 + F- = AlF+2 + -log_k 7 + -delta_h 1.06 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + -log_k 12.7 + -delta_h 1.98 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + -log_k 16.8 + -delta_h 2.16 kcal +Al+3 + 4 F- = AlF4- + -log_k 19.4 + -delta_h 2.2 kcal + -gamma 4.5 0 +# Al+3 + 5 F- = AlF5-2 + # log_k 20.6 + # delta_h 1.840 kcal +# Al+3 + 6 F- = AlF6-3 + # log_k 20.6 + # delta_h -1.670 kcal +H4SiO4 = H3SiO4- + H+ + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 +H4SiO4 = H2SiO4-2 + 2 H+ + -log_k -23 + -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + -log_k 30.18 + -delta_h -16.26 kcal + -gamma 5 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt +Ba+2 + H2O = BaOH+ + H+ + -log_k -13.47 + -gamma 5 0 +Ba+2 + CO3-2 = BaCO3 + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt +Ba+2 + HCO3- = BaHCO3+ + -log_k 0.982 + -delta_h 5.56 kcal + -analytic -3.0938 0.013669 +Ba+2 + SO4-2 = BaSO4 + -log_k 2.7 +Sr+2 + H2O = SrOH+ + H+ + -log_k -13.29 + -gamma 5 0 +Sr+2 + CO3-2 + H+ = SrHCO3+ + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 +Sr+2 + CO3-2 = SrCO3 + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt +Sr+2 + SO4-2 = SrSO4 + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility +Li+ + SO4-2 = LiSO4- + -log_k 0.64 + -gamma 5 0 +Cu+2 + e- = Cu+ + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2 Cl- = CuCl2- + -log_k 5.5 + -delta_h -0.42 kcal + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + -log_k 5.7 + -delta_h 0.26 kcal + -gamma 5 0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + -log_k 9.83 +Cu+2 + HCO3- = CuHCO3+ + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 + -delta_h 8.65 kcal + -gamma 4 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2 Cl- = CuCl2 + -log_k 0.16 + -delta_h 10.56 kcal + -Vm 26.8 0 -136 +Cu+2 + 3 Cl- = CuCl3- + -log_k -2.29 + -delta_h 13.69 kcal + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + -log_k -4.59 + -delta_h 17.78 kcal + -gamma 5 0 +Cu+2 + F- = CuF+ + -log_k 1.26 + -delta_h 1.62 kcal +Cu+2 + H2O = CuOH+ + H+ + -log_k -8 + -gamma 4 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + -log_k -13.68 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + -log_k -26.9 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + -log_k -39.6 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + -log_k -10.359 + -delta_h 17.539 kcal + -analytical 2.497 0 -3833 +Cu+2 + SO4-2 = CuSO4 + -log_k 2.31 + -delta_h 1.22 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3 HS- = Cu(HS)3- + -log_k 25.9 +Zn+2 + H2O = ZnOH+ + H+ + -log_k -8.96 + -delta_h 13.4 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + -log_k -16.9 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + -log_k -28.4 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + -log_k -41.2 +Zn+2 + Cl- = ZnCl+ + -log_k 0.43 + -delta_h 7.79 kcal + -gamma 4 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 +Zn+2 + 2 Cl- = ZnCl2 + -log_k 0.45 + -delta_h 8.5 kcal + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3 Cl- = ZnCl3- + -log_k 0.5 + -delta_h 9.56 kcal + -gamma 4 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4 Cl- = ZnCl4-2 + -log_k 0.2 + -delta_h 10.96 kcal + -gamma 5 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2 HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3 HS- = Zn(HS)3- + -log_k 16.1 +Zn+2 + CO3-2 = ZnCO3 + -log_k 5.3 +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + -log_k 9.63 +Zn+2 + HCO3- = ZnHCO3+ + -log_k 2.1 +Zn+2 + SO4-2 = ZnSO4 + -log_k 2.37 + -delta_h 1.36 kcal + -Vm 2.51 0 18.8 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2 Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 + -delta_h 2.22 kcal +Cd+2 + H2O = CdOH+ + H+ + -log_k -10.08 + -delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + -log_k -20.35 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + -log_k -33.3 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + -log_k -47.35 +2 Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 + -delta_h 10.9 kcal +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 + -delta_h 4.355 kcal +Cd+2 + NO3- = CdNO3+ + -log_k 0.4 + -delta_h -5.2 kcal + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 +Cd+2 + Cl- = CdCl+ + -log_k 1.98 + -delta_h 0.59 kcal + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 +Cd+2 + 2 Cl- = CdCl2 + -log_k 2.6 + -delta_h 1.24 kcal + -Vm 5.53 +Cd+2 + 3 Cl- = CdCl3- + -log_k 2.4 + -delta_h 3.9 kcal + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 +Cd+2 + CO3-2 = CdCO3 + -log_k 2.9 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + -log_k 6.4 +Cd+2 + HCO3- = CdHCO3+ + -log_k 1.5 +Cd+2 + SO4-2 = CdSO4 + -log_k 2.46 + -delta_h 1.08 kcal + -Vm 10.4 0 57.9 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ + -log_k 2.17 + -delta_h -0.81 kcal +Cd+2 + 2 Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2 F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2 HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3 HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4 HS- = Cd(HS)4-2 + -log_k 20.9 +Pb+2 + H2O = PbOH+ + H+ + -log_k -7.71 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + -log_k -17.12 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + -log_k -28.06 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + -log_k -39.7 +2 Pb+2 + H2O = Pb2OH+3 + H+ + -log_k -6.36 +Pb+2 + Cl- = PbCl+ + -log_k 1.6 + -delta_h 4.38 kcal + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt +Pb+2 + 2 Cl- = PbCl2 + -log_k 1.8 + -delta_h 1.08 kcal + -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt +Pb+2 + 3 Cl- = PbCl3- + -log_k 1.7 + -delta_h 2.17 kcal + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt +Pb+2 + 4 Cl- = PbCl4-2 + -log_k 1.38 + -delta_h 3.53 kcal + -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt +Pb+2 + CO3-2 = PbCO3 + -log_k 7.24 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + -log_k 10.64 +Pb+2 + HCO3- = PbHCO3+ + -log_k 2.9 +Pb+2 + SO4-2 = PbSO4 + -log_k 2.75 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + -log_k 3.47 +Pb+2 + 2 HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3 HS- = Pb(HS)3- + -log_k 16.57 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + -log_k -23.88 + -delta_h 26.5 kcal +Pb+2 + NO3- = PbNO3+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 + -delta_h 2.88 kcal +Pb+2 + 2 Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2 F- = PbF2 + -log_k 2.56 +Pb+2 + 3 F- = PbF3- + -log_k 3.42 +Pb+2 + 4 F- = PbF4-2 + -log_k 3.1 + +PHASES +Calcite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.48 + -delta_h -2.297 kcal + -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 + -delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + -log_k -10.89 + -delta_h -2.48 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + -log_k -11.13 + -delta_h -1.43 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + -log_k -9.271 + -delta_h -0.4 kcal + -analytic 155.0305 0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + -log_k -4.58 + -delta_h -0.109 kcal + -analytic 68.2401 0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + -log_k -4.36 + -delta_h -1.71 kcal + -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + -log_k -6.63 + -delta_h -4.037 kcal +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -Vm 52.9 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + -log_k -3.421 + -delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + -log_k -2.71 + -delta_h 3.34 kcal + -analytic -0.26 0 -731 +Chalcedony + SiO2 + 2 H2O = H4SiO4 + -log_k -3.55 + -delta_h 4.72 kcal + -analytic -0.09 0 -1032 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + -log_k -3.98 + -delta_h 5.99 kcal + -analytic 0.41 0 -1309 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 8.11 + -delta_h -22.8 kcal + -Vm 32.22 +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 10.8 + -delta_h -26.5 kcal +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + -log_k 7.435 + -delta_h -35.3 kcal + -Vm 99.35 +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + -log_k -18.002 + -delta_h 25.896 kcal + -Vm 101.31 +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + -log_k -19.714 + -delta_h 11.58 kcal + -Vm 105.05 +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + -log_k -20.573 + -delta_h 30.82 kcal + -Vm 108.15 +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + -log_k 12.703 + -delta_h -59.376 kcal +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + -log_k 68.38 + -delta_h -151.494 kcal +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal + -Vm 156.16 +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + -log_k 21.399 + -delta_h -46.352 kcal + -Vm 68.34 +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + -log_k -40.267 + -delta_h 54.684 kcal + -Vm 141.48 +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.76 + -delta_h -10.7 kcal + -Vm 143.765 +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + -log_k -4.008 + -delta_h -30.845 kcal + -Vm 30.39 +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + -log_k -1 + -delta_h -14.48 kcal + -Vm 20.84 +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + -log_k 4.891 +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + -log_k -18.479 + -delta_h 11.3 kcal + -Vm 23.48 +FeS(ppt) + FeS + H+ = Fe+2 + HS- + -log_k -3.915 +Mackinawite + FeS + H+ = Fe+2 + HS- + -log_k -4.648 + -Vm 20.45 +Sulfur + S + 2 H+ + 2 e- = H2S + -log_k 4.882 + -delta_h -9.5 kcal +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + -log_k -36 +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + -log_k 41.38 + -delta_h -65.11 kcal +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + -log_k 61.03 + -delta_h -100.64 kcal +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + -log_k 25.34 +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + -log_k 15.2 +Halite + NaCl = Cl- + Na+ + log_k 1.57 + -delta_h 1.37 + #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + -Vm 27.1 +Sylvite + KCl = K+ + Cl- + log_k 0.9 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 + Vm 37.5 +# Gases... +CO2(g) + CO2 = CO2 + -log_k -1.468 + -delta_h -4.776 kcal + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.6; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +O2(g) + O2 = O2 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 +H2(g) + H2 = H2 + -log_k -3.105 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 +N2(g) + N2 = N2 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.5; -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +CH4(g) + CH4 = CH4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +#Amm(g) +# Amm = Amm +NH3(g) + NH3 = NH3 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.818e-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + -log_k -2.209 + -delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + -log_k -1.4 + -delta_h -50.25 kcal +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + -log_k -9.21 + -delta_h -31.28 kcal +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + -log_k 11.5 +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + -log_k -10 + -delta_h -4.36 kcal +Sphalerite + ZnS + H+ = Zn+2 + HS- + -log_k -11.618 + -delta_h 8.25 kcal +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + -log_k 13.65 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + -log_k 8.15 + -delta_h -13.99 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + -log_k 0 + + Na+ + X- = NaX + -log_k 0 + -gamma 4.08 0.082 + + K+ + X- = KX + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + -log_k -0.08 + -gamma 6 0 + -delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 + +# AmmH+ + X- = AmmHX + NH4+ + X- = NH4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2 X- = CaX2 + -log_k 0.8 + -gamma 5 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2 X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2 X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2 X- = BaX2 + -log_k 0.91 + -gamma 4 0.153 + -delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2 X- = MnX2 + -log_k 0.52 + -gamma 6 0 + + Fe+2 + 2 X- = FeX2 + -log_k 0.44 + -gamma 6 0 + + Cu+2 + 2 X- = CuX2 + -log_k 0.6 + -gamma 6 0 + + Zn+2 + 2 X- = ZnX2 + -log_k 0.8 + -gamma 5 0 + + Cd+2 + 2 X- = CdX2 + -log_k 0.8 + -gamma 0 0 + + Pb+2 + 2 X- = PbX2 + -log_k 1.05 + -gamma 0 0 + + Al+3 + 3 X- = AlX3 + -log_k 0.41 + -gamma 9 0 + + AlOH+2 + 2 X- = AlOHX2 + -log_k 0.89 + -gamma 0 0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + -log_k 0 + + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + -log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + -log_k 0 + + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + -log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + -log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + -log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + -log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + -log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + -log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + -log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + -log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + -log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + -log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + -log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + -log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + -log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + -log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + -log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + -log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + -log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + -log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + -log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + -log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + -log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ + -log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 + + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + -log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + -log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + -log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + -log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + -log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + -log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + -log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + -log_k 12.56 + + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 + +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 + +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + +########### +#K-feldspar +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L +# GFW Kspar 0.278 kg/mol +# +# Moles of Kspar per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar +# +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 + +K-feldspar + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME +290 SAVE moles + -end + + +########### +#Albite +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 +# +# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L +# GFW Albite 0.262 kg/mol +# +# Moles of Albite per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite + +Albite + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME +290 SAVE moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate, +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor +# -time 1 day + +Calcite + -start +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 + +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) +120 rate = rate * (1 - 10^(2/3*si_cc)) +130 moles = rate * 0.001 * TIME # convert from mmol to mol +200 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, +# rate equation is mol m^-2 s^-1. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 +Pyrite + -start +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ + +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME +200 SAVE moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for SOC (sediment organic carbon): +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 +Organic_C + -start +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 + +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +110 moles = rate * M * (M/M0) * TIME +200 SAVE moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. +# Rate equation given as mol L^-1 s^-1 +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 +Pyrolusite + -start +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 +100 REM sr_pl > 1, supersaturated +110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME +200 SAVE moles * SOLN_VOL + -end + +# +# Additional definition of PHASES, RATE parameters, and RATES examples +# +# RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. +# +# RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. +# +# RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2022, 2023). A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807, Part II: Secondary silicate minerals. Chemical Geology, p.121632. + +# +# Example RATES definitions and input files with KINETICS show the application in +# Albite_PK # Palandri and Kharaka +# Albite_Svd # Sverdrup +# Albite_Hermanska +# Calcite_PK # Palandri and Kharaka +# Calcite # Plummer, Wigley, Parkhurst 1978, AJS 278, 179-216. +# Quartz_PK # Palandri and Kharaka +# Quartz_Svd # Sverdrup +# Quartz_Hermanska # +# Quartz_Rimstidt_Barnes +# Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer +# +PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals +# Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat, +# tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html + +Actinolite # Hornblende, Ferroactinolite +Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15 H+ + 7 H2O = 0.5 Al+3 + 2 Ca+2 + 2.5 Fe+2 + 2.25 Mg+2 + 7.75 H4SiO4 + log_k 7.128 + delta_h -181.662 #kJ/mol #19bla/lac + -analytic -5.0954182E3 -6.949504E-1 3.0825312E5 1.8133351E3 -1.8767155E7 + +Almandine # (alpha) +Fe3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Fe+2 + 3 H4SiO4 + log_k 42.18 + delta_h -458.683 #kJ/mol #95rob/hem + -analytic -3.0848427E3 -4.4981168E-1 1.9672956E5 1.0990475E3 -1.0509115E7 + +Analcime +Na0.99Al0.99Si2.01O6:H2O + 3.96 H+ + 1.04 H2O = 0.99 Al+3 + 0.99 Na+ + 2.01 H4SiO4 + log_k 6.654 + delta_h -98 #kJ/mol #04neu/hov + -analytic -1.3403358E3 -1.8135021E-1 8.3684586E4 4.7527556E2 -4.9476886E6 + +Andalusite +Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O + log_k 16.206 + delta_h -244.61 #kJ/mol #Internal calculation + -analytic -1.339469E3 -2.048042E-1 8.5279067E4 4.7661954E2 -4.3249835E6 + +Andesine # defined for elemental release +Na0.6Ca0.4Si2.6Al1.4O8 + 8 H2O = 0.6 Na+ + 0.4 Ca+2 + 2.6 H4SiO4 + 1.4 Al(OH)4- + +Andradite +Ca3Fe2Si3O12 + 12 H+ = 3 Ca+2 + 2 Fe+3 + 3 H4SiO4 + log_k 33.787 + delta_h -327.864 #kJ/mol #Internal calculation + -analytic -2.9077837E3 -4.2372897E-1 1.7981493E5 1.040602E3 -9.7870213E6 + +Anglesite +PbSO4 = Pb+2 + SO4-2 + log_k -7.848 + delta_h 11.55 #kJ/mol #89cox/wag + -analytic -1.6531905E3 -2.6395706E-1 9.1051907E4 5.9877724E2 -5.5987833E6 + +Annite +KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + 3 Fe+2 + K+ + 3 H4SiO4 + log_k 32.771 + delta_h -306.153 #kJ/mol #92cir/nav + -analytic -2.6382558E3 -3.7460641E-1 1.6621477E5 9.4111433E2 -9.2002058E6 + +Anorthite +Ca(Al2Si2)O8 + 8 H+ = 2 Al+3 + Ca+2 + 2 H4SiO4 + log_k 24.235 + delta_h -303.522 #kJ/mol #95rob/hem + -analytic -1.9788284E3 -2.9190197E-1 1.2612201E5 7.0425974E2 -6.7173266E6 + +Anthophyllite +Mg7Si8O22(OH)2 + 14 H+ + 8 H2O = 7 Mg+2 + 8 H4SiO4 + log_k 73.783 + delta_h -583.247 #kJ/mol #95rob/hem + -analytic -5.2321622E3 -7.0079895E-1 3.3845592E5 1.8579984E3 -1.9360477E7 + +Antigorite +Mg48Si34O85(OH)62 + 96 H+ = 48 Mg+2 + 34 H4SiO4 + 11 H2O + log_k 500.08 + delta_h -3743.421 #kJ/mol #98hol/pow + -analytic -2.9383249E4 -4.0195982 1.8738549E6 1.0481455E4 -1.0123582E8 + +# As2S3 # Orpiment # no As in phreeqc.dat +# As2S3 + 6H2O = 2H2AsO3- + 3HS- + 5H+ +# log_k -65.110 +# delta_h 334.975 #kJ/mol #Internal calculation +# -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6 + +Augite # Pyroxene(CaAl) +CaAl(AlSi)O6 + 8 H+ = 2 Al+3 + Ca+2 + H4SiO4 + 2 H2O + log_k 36.234 + delta_h -370.792 #kJ/mol #Internal calculation + -analytic -1.5908243E3 -2.4603865E-1 1.0453251E5 5.681931E2 -4.9909659E6 + +Biotite # defined for elemental release +KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 H4SiO4 + +Bronzite # defined for elemental release +Mg0.8Fe0.2SiO3 + 2 H+ + H2O = 0.8 Mg+2 + 0.2 Fe+2 + H4SiO4 + +Brucite +Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 17.112 + delta_h -114.518 #kJ/mol #08bla + -analytic -3.5641635E2 -5.3167189E-2 2.4317829E4 1.2873122E2 -9.5286882E5 + +Bytownite # defined for elemental release +Na0.2Ca0.8Si2.2Al1.8O8 + 8 H2O = 0.2 Na+ + 0.8 Ca+2 + 2.2 H4SiO4 + 1.8 Al(OH)4- + +Chabazite +Ca(Al2Si4)O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4 + 2 H2O + log_k 11.541 + delta_h -200.464 #kJ/mol #08bla + -analytic -2.5875779E3 -3.5298441E-1 1.6180839E5 9.1700928E2 -9.5494778E6 + +Chamosite(Daphnite) +Fe5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Fe+2 + 3 H4SiO4 + 6 H2O + log_k 47.603 + delta_h -497.518 #kJ/mol #01vid/par + -analytic -3.7422355E3 -5.4789298E-1 2.3185338E5 1.338448E3 -1.2120616E7 + +Chrysotile +Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 33.182 + delta_h -244.552 #kJ/mol #04eva + -analytic -1.8039877E3 -2.4743291E-1 1.1552931E5 6.4375706E2 -6.1763163E6 + +Clinochlore +Mg5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Mg+2 + 3 H4SiO4 + 6 H2O + log_k 61.706 + delta_h -593.773 #kJ/mol #05vid/par + -analytic -3.933293E3 -5.6860144E-1 2.4698841E5 1.4055516E3 -1.2607E7 + +Clinoptilolite(Ca) +Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.4 H+ + 3.7 H2O = 1.1 Al+3 + 0.55 Ca+2 + 4.9 H4SiO4 + log_k -2.085 + delta_h -58.407 #kJ/mol #09bla + -analytic -2.3815518E3 -3.0085981E-1 1.4942318E5 8.390927E2 -9.6254008E6 + +Clinoptilolite(K) +K1.1(Si4.9Al1.1)O12:2.7H2O + 4.4 H+ + 4.9 H2O = 1.1 Al+3 + 1.1 K+ + 4.9 H4SiO4 + log_k -1.142 + delta_h -49.035 #kJ/mol #09bla + -analytic -2.3148616E3 -2.905299E-1 1.4612903E5 8.1530832E2 -9.5298429E6 + +Clinoptilolite(Na) +Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.4 H+ + 4.1 H2O = 1.1 Al+3 + 1.1 Na+ + 4.9 H4SiO4 + log_k -0.113 + delta_h -50.769 #kJ/mol #09bla + -analytic -2.3846087E3 -2.9645291E-1 1.4988094E5 8.401942E2 -9.6738611E6 + +Cordierite +Mg2Al3(AlSi5)O18 + 16 H+ + 2 H2O = 4 Al+3 + 2 Mg+2 + 5 H4SiO4 + log_k 49.433 + delta_h -648.745 #kJ/mol #95rob/hem + -analytic -4.3696636E3 -6.2958321E-1 2.8022776E5 1.5507866E3 -1.5147654E7 + +Cristobalite # (alpha) +SiO2 + 2 H2O = H4SiO4 + log_k -3.158 + delta_h 18.829 #kJ/mol #04fab/sax + -analytic -3.544017E2 -4.1702635E-2 2.2114271E4 1.2427357E2 -1.6001472E6 + +# Cristobalite(beta) +# SiO2 + 2H2O = 1H4SiO4 +# log_k -3.096 +# #delta_h 0 #kJ/mol +# -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6 + +Dawsonite +NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.327 + delta_h -76.33 #kJ/mol #76fer/stu + -analytic -1.21599E3 -1.9110794E-1 6.8919359E4 4.3970018E2 -3.7220307E6 + +Diaspore +AlO(OH) + 3 H+ = Al+3 + 2 H2O + log_k 6.866 + delta_h -108.76 #kJ/mol #95rob/hem + -analytic -4.8201662E2 -7.7930965E-2 2.9964822E4 1.7237439E2 -1.3257386E6 + +Diopside +CaMg(SiO3)2 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4 + log_k 21.743 + delta_h -153.574 #kJ/mol #Internal calculation + -analytic -1.332806E3 -1.8198553E-1 8.603858E4 4.749095E2 -4.8802351E6 + +Dolomite(disordered) +CaMg(CO3)2 + 2 H+ = 2 HCO3- + Ca+2 + Mg+2 + log_k 4.299 + delta_h -73.162 #kJ/mol #78hel/del,92ajoh + -analytic -1.7814432E3 -2.8852695E-1 9.9263747E4 6.4714027E2 -5.5533944E6 + +Edenite # (alpha) +Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18 H+ + 4 H2O = Al+3 + 2 Ca+2 + 5 Mg+2 + Na+ + 7 H4SiO4 + log_k 81.946 + delta_h -679.296 #kJ/mol #97got + -analytic -5.4623009E3 -7.5241996E-1 3.5051336E5 1.9444511E3 -1.942E7 + +Enstatite # (alpha) +MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4 + log_k 11.844 + delta_h -93.265 #kJ/mol #78hel/del + -analytic -7.0139177E2 -9.4618096E-2 4.5846726E4 2.4912172E2 -2.5565294E6 + +Epidote +Ca2FeAl2Si3O12(OH) + 13 H+ = 2 Al+3 + 2 Ca+2 + Fe+3 + 3 H4SiO4 + H2O + log_k 32.23 + delta_h -411.613 #kJ/mol #04got + -analytic -3.1567388E3 -4.6487997E-1 1.9676775E5 1.1260692E3 -1.0558252E7 + +Fayalite +Fe2SiO4 + 4 H+ = 2 Fe+2 + H4SiO4 + log_k 19.03 + delta_h -157.157 #kJ/mol #Internal calculation + -analytic -1.0258478E3 -1.4618015E-1 6.6129821E4 3.6618221E2 -3.5053712E6 + +Ferroactinolite # = Ferrotremolite +(Ca2Fe5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Fe+2 + 8 H4SiO4 + log_k 53.699 + delta_h -412.225 #kJ/mol #Internal calculation + -analytic -4.942592E3 -6.6976495E-1 3.1400258E5 1.7585882E3 -1.8552107E7 + +Fluorapatite # (Natur) +Ca5(PO4)3F + 6 H+ = 5 Ca+2 + F- + 3 H2PO4- + log_k -0.91 + delta_h -115.601 #kJ/mol #Internal calculation + -analytic -3.7675938E3 -6.2227437E-1 2.0719593E5 1.369906E3 -1.1775417E7 + +Forsterite +Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 + log_k 28.609 + delta_h -217.115 #kJ/mol #Internal calculation + -analytic -1.0983766E3 -1.5385695E-1 7.321503E4 3.91599E2 -3.7061609E6 + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7 H+ + 3 H2O = 0.5 Al+3 + 1.25 Fe+3 + 0.75 K+ + 0.25 Mg+2 + 3.75 H4SiO4 + 0.25 Fe+2 + log_k 1.873 + delta_h -120.903 #kJ/mol #15bla/vie + -analytic -2.3976207E3 -3.2091227E-1 1.4807364E5 8.4865741E2 -9.0151175E6 + +Glaucophane +Na2(Mg3Al2)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Al+3 + 3 Mg+2 + 2 Na+ + 8 H4SiO4 + log_k 37.026 + delta_h -378.727 #kJ/mol #95rob/hem + -analytic -5.095188E3 -6.8518568E-1 3.2040873E5 1.8087612E3 -1.9006796E7 + +Grossular +Ca3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 H4SiO4 + log_k 49.372 + delta_h -442.383 #kJ/mol #95rob/hem + -analytic -2.9566754E3 -4.3410622E-1 1.8868769E5 1.057027E3 -1.0038715E7 +# Hornblende # see Actinolite, Edenite, Pargasite, Ferroactinolite + +Heulandite(Ca) +Ca1.07Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 1.07 Ca+2 + 6.86 H4SiO4 + log_k 2.457 + delta_h -139.108 #kJ/mol #09bla + -analytic -3.7607701E3 -5.0483789E-1 2.3083824E5 1.3337643E3 -1.4294418E7 + +# Ilmenite # Ti not in phreeqc.dat +# FeTiO3 + 2H+ + 1H2O = 1Fe+2 + 1Ti(OH)4 +# log_k 1.816 +# delta_h -87.445 #kJ/mol #Internal calculation +# -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6 + +Heulandite(Na) +Na2.14Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 2.14 Na+ + 6.86 H4SiO4 + log_k 2.797 + delta_h -126.775 #kJ/mol #09bla + -analytic -3.7890714E3 -4.9720069E-1 2.3269508E5 1.3423841E3 -1.4400431E7 + +Jadeite +NaAl(SiO3)2 + 4 H+ + 2 H2O = Al+3 + Na+ + 2 H4SiO4 + log_k 7.561 + delta_h -95.502 #kJ/mol #95rob/hem + -analytic -1.3237509E3 -1.8118316E-1 8.2628986E4 4.7016122E2 -4.9060741E6 + +Kyanite +Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O + log_k 15.936 + delta_h -240.322 #kJ/mol #Internal calculation + -analytic -1.3447799E3 -2.0581745E-1 8.5324148E4 4.7877192E2 -4.3369481E6 + +Labradorite # defined for elemental release +Na0.4Ca0.6Si2.4Al1.6O8 + 8 H2O = 0.4 Na+ + 0.6 Ca+2 + 2.4 H4SiO4 + 1.6 Al(OH)4- + +Larnite(alpha) +Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4 + log_k 39.044 + delta_h -238.161 #kJ/mol #95rob/hem + -analytic -8.9908942E2 -1.301379E-1 6.3335055E4 3.2296168E2 -3.0793446E6 + +Larnite(beta) +Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4 + log_k 39.322 +#delta_h 0 #kJ/mol + -analytic -9.0365527E2 -1.3027777E-1 6.4015139E4 3.243254E2 -3.1477489E6 + +Larnite(gamma) +Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4 + log_k 41.444 +#delta_h 0 #kJ/mol + -analytic -8.7896206E2 -1.2907359E-1 6.3430487E4 3.1585123E2 -3.1477489E6 + +Laumontite +Ca(Al2Si4)O12:4H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4 + log_k 11.695 + delta_h -204.244 #kJ/mol #96kis/nav + -analytic -2.6447429E3 -3.6684244E-1 1.6419074E5 9.3900001E2 -9.6343473E6 + +Leonhardtite +MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O + log_k -0.886 + delta_h -24.03 #kJ/mol #74nau/ryz + -analytic -1.8009396E3 -2.6450971E-1 9.9216758E4 6.5010323E2 -5.5554353E6 + +Leucite # minteq.dat +KAlSi2O6 + 2 H2O + 4 H+ = 2 H4SiO4 + Al+3 + K+ + log_k 6.423 + delta_h -22.085 kcal + +Lizardite +Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 33.093 + delta_h -242.552 #kJ/mol #04eva + -analytic -1.8045338E3 -2.475614E-1 1.1546724E5 6.4405193E2 -6.1786442E6 + +Magnetite +Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 10.362 + delta_h -215.594 #kJ/mol #90hem + -analytic -1.3520774E3 -2.1498134E-1 8.0017747E4 4.8502632E2 -3.7344997E6 + +Microcline +K(AlSi3)O8 + 4 H+ + 4 H2O = Al+3 + K+ + 3 H4SiO4 + log_k 0.015 + delta_h -49.203 #kJ/mol #95rob/hem + -analytic -1.6018728E3 -2.1339241E-1 9.9207574E4 5.6723025E2 -6.2943433E6 + +Montmorillonite(HcCa) +Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.3 Ca+2 + 0.6 Mg+2 + 4 H4SiO4 + log_k 6.903 + delta_h -154.564 #kJ/mol #15bla/vie + -analytic -2.3616529E3 -3.1379357E-1 1.4899818E5 8.3431323E2 -9.0744862E6 + +Montmorillonite(HcK) +K0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 K+ + 0.6 Mg+2 + 4 H4SiO4 + log_k 4.449 + delta_h -119.628 #kJ/mol #15bla/vie + -analytic -2.3324885E3 -3.0832834E-1 1.4605682E5 8.2462838E2 -9.022722E6 + +Montmorillonite(HcMg) +Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.9 Mg+2 + 4 H4SiO4 + log_k 5.996 + delta_h -156.964 #kJ/mol #15bla/vie + -analytic -2.3909331E3 -3.1726069E-1 1.5070041E5 8.4429278E2 -9.163021E6 + +Montmorillonite(HcNa) +Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 Mg+2 + 0.6 Na+ + 4 H4SiO4 + log_k 5.472 + delta_h -135.658 #kJ/mol #15bla/vie + -analytic -2.3671642E3 -3.1193536E-1 1.486659E5 8.3634354E2 -9.1085654E6 + +Montmorillonite(MgCa) +Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.17 Ca+2 + 0.34 Mg+2 + 4 H4SiO4 + log_k 4.222 + delta_h -146.668 #kJ/mol #15bla/vie + -analytic -2.3648299E3 -3.1580182E-1 1.4861699E5 8.3532612E2 -9.0862785E6 + +Montmorillonite(MgK) +K0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 K+ + 0.34 Mg+2 + 4 H4SiO4 + log_k 2.83 + delta_h -126.865 #kJ/mol #15bla/vie + -analytic -2.3483045E3 -3.1270489E-1 1.4694997E5 8.2983827E2 -9.056946E6 + +Montmorillonite(MgMg) +Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.51 Mg+2 + 4 H4SiO4 + log_k 3.708 + delta_h -148.028 #kJ/mol #15bla/vie + -analytic -2.3814282E3 -3.1776702E-1 1.4958186E5 8.4098328E2 -9.1364559E6 + +Montmorillonite(MgNa) +Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 Mg+2 + 0.34 Na+ + 4 H4SiO4 + log_k 3.411 + delta_h -135.953 #kJ/mol #15bla/vie + -analytic -2.3679565E3 -3.1474933E-1 1.4842879E5 8.3647775E2 -9.1055977E6 + +MordeniteB # (Ca) +Ca0.515Al1.03Si4.97O12:3.1H2O + 4.12 H+ + 4.78 H2O = 1.03 Al+3 + 0.515 Ca+2 + 4.97 H4SiO4 + log_k -2.898 + delta_h -56.278 #kJ/mol #09bla + -analytic -2.3577543E3 -2.9682032E-1 1.4847577E5 8.2993876E2 -9.6241393E6 + +MordeniteJ +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.76 H+ + 4.772 H2O = 0.94 Al+3 + 0.289 Ca+2 + 0.362 Na+ + 5.06 H4SiO4 + log_k -4.16 + delta_h -29.442 #kJ/mol #92joh/tas + -analytic -2.3112502E3 -2.9430315E-1 1.4403365E5 8.1541676E2 -9.418252E6 + +Muscovite # (ordered) +KAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + K+ + 3 H4SiO4 + log_k 11.353 + delta_h -253.923 #kJ/mol #06bla/pia + -analytic -2.5862792E3 -3.7607072E-1 1.5907562E5 9.2024545E2 -8.9668534E6 + +Natrolite +Na2(Al2Si3)O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 H4SiO4 + log_k 19.326 + delta_h -215.463 #kJ/mol #83joh/flo + -analytic -2.303612E3 -3.1993458E-1 1.4352482E5 8.1980235E2 -8.1431211E6 + +Nepheline +Na(AlSi)O4 + 4 H+ = Al+3 + Na+ + H4SiO4 + log_k 14.077 + delta_h -144.506 #kJ/mol #Internal calculation + -analytic -9.7409139E2 -1.3955693E-1 6.2423687E4 3.467383E2 -3.3400695E6 + +Oligoclase # defined for elemental release +Na0.8Ca0.2Si2.8Al1.2O8 + 8 H2O = 0.8 Na+ + 0.2 Ca+2 + 2.8 H4SiO4 + 1.2 Al(OH)4- + +Palygorskite # defined for elemental release +Mg2Al2Si8O20(OH)2:8H2O + 10 H+ + 2 H2O = 2 Mg+2 + 2 Al+3 + 8 H4SiO4 + +Paragonite +NaAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + Na+ + 3 H4SiO4 + log_k 16.804 + delta_h -294.623 #kJ/mol #96rou/hov + -analytic -2.6452559E3 -3.8247258E-1 1.64246E5 9.4070011E2 -9.1107641E6 + +Pargasite # Hornblende +Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22 H+ = 3 Al+3 + 2 Ca+2 + 4 Mg+2 + Na+ + 6 H4SiO4 + log_k 104.557 + delta_h -940.614 #kJ/mol #Internal calculation + -analytic -5.7962939E3 -8.2700886E-1 3.7555969E5 2.0652064E3 -1.9772394E7 + +Phlogopite +KMg3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 H4SiO4 + log_k 41.098 + delta_h -353.123 #kJ/mol #92cir/nav + -analytic -2.7194067E3 -3.8106546E-1 1.7318081E5 9.69566E2 -9.4102646E6 + +Prehnite +Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 H4SiO4 + log_k 32.596 + delta_h -339.617 #kJ/mol #98cha/kru + -analytic -2.6255465E3 -3.8041883E-1 1.6586587E5 9.3642007E2 -9.0549681E6 + +Pyrophyllite +Al2Si4O10(OH)2 + 6 H+ + 4 H2O = 2 Al+3 + 4 H4SiO4 + log_k -0.418 + delta_h -128.924 #kJ/mol #95rob/hem + -analytic -2.3595061E3 -3.237303E-1 1.4585394E5 8.3524091E2 -8.9193526E6 + +Pyrrhotite(Hx) # Pyrrhotite +FeS + H+ = Fe+2 + HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6 + +Pyrrhotite(Mc) # Pyrrhotite +FeS + H+ = Fe+2 + HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6 + +Rhyolite # a mixture of minerals, defined for elemental release... +Na0.078K0.046Al0.26Si1.23O2.912 + 3.048 H2O = 0.136 H+ + 0.078 Na+ + 0.046 K+ + 0.26 Al(OH)4- + 1.23 H4SiO4 + +Riebeckite +Na2(Fe3Fe2)Si8O22(OH)2 + 14 H+ + 8 H2O = 3 Fe+2 + 2 Na+ + 8 H4SiO4 + 2 Fe+3 + log_k 9.199 + delta_h -197.377 #kJ/mol #98hol/pow + -analytic -5.0079102E3 -6.7170777E-1 3.0608951E5 1.7785742E3 -1.8686839E7 + +Saponite(Ca) +Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + 3 Mg+2 + 3.66 H4SiO4 + log_k 29.355 + delta_h -262.766 #kJ/mol #15bla/vie + -analytic -2.5667428E3 -3.4039957E-1 1.6475488E5 9.099285E2 -9.472597E6 + +Saponite(FeCa) +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + Fe+2 + 2 Mg+2 + 3.66 H4SiO4 + log_k 26.569 + delta_h -250.636 #kJ/mol #15bla/vie + -analytic -2.5356344E3 -3.373844E-1 1.6236385E5 8.9871835E2 -9.386812E6 + +Saponite(FeK) +K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 0.34 K+ + 2 Mg+2 + 3.66 H4SiO4 + log_k 25.398 + delta_h -232.093 #kJ/mol #15bla/vie + -analytic -2.515955E3 -3.3384661E-1 1.6058454E5 8.9209651E2 -9.3470003E6 + +Saponite(FeMg) +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2.17 Mg+2 + 3.66 H4SiO4 + log_k 26.022 + delta_h -251.806 #kJ/mol #15bla/vie + -analytic -2.5507675E3 -3.3914471E-1 1.6323608E5 9.0384868E2 -9.4321235E6 + +Saponite(FeNa) +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2 Mg+2 + 0.34 Na+ + 3.66 H4SiO4 + log_k 25.896 + delta_h -240.711 #kJ/mol #15bla/vie + -analytic -2.5368817E3 -3.3606965E-1 1.6211086E5 8.9919435E2 -9.3999007E6 + +Saponite(K) +K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 H4SiO4 + log_k 27.43 + delta_h -239.483 #kJ/mol #15bla/vie + -analytic -2.544416E3 -3.3629993E-1 1.6263915E5 9.0231366E2 -9.4312976E6 + +Saponite(Mg) +Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 3.17 Mg+2 + 3.66 H4SiO4 + log_k 28.81 + delta_h -263.946 #kJ/mol #15bla/vie + -analytic -2.5818719E3 -3.4215988E-1 1.6562747E5 9.1505763E2 -9.5179085E6 + +Saponite(Na) +Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 3 Mg+2 + 0.33 Na+ + 3.67 H4SiO4 + log_k 27.971 + delta_h -248.219 #kJ/mol #15bla/vie + -analytic -2.5647603E3 -3.3846001E-1 1.6414122E5 9.0921188E2 -9.482682E6 + +Saponite(SapCa) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724 H+ + 2.276 H2O = 0.397 Al+3 + 0.038 Ca+2 + 0.034 Fe+3 + 0.021 K+ + 2.949 Mg+2 + 0.394 Na+ + 3.569 H4SiO4 + 0.021 Fe+2 + log_k 31.473 + delta_h -277.172 #kJ/mol #13gai/bla + -analytic -2.5790231E3 -3.508959E-1 1.6429225E5 9.168404E2 -9.2969386E6 + +Scolecite +CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 H4SiO4 + H2O + log_k 16.647 + delta_h -233.213 #kJ/mol #83joh/flo + -analytic -2.3692738E3 -3.4026162E-1 1.4623007E5 8.4431312E2 -8.2035956E6 + +Smectite # (MX80) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048 H+ + 2.952 H2O = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + log_k 5.278 + delta_h -175.308 #kJ/mol #12gai/bla + -analytic -2.4267042E3 -3.3712249E-1 1.5038583E5 8.6021197E2 -8.9284687E6 + +Smectite(MX80:3.989H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 1.037 H2O + log_k 1.774 + delta_h -148.524 #kJ/mol #12gai/bla + -analytic -2.3838609E3 -3.2232449E-1 1.4844358E5 8.4261556E2 -8.9910004E6 + +Smectite(MX80:5.189H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 2.237 H2O + log_k 1.435 + delta_h -140.43 #kJ/mol #12gai/bla + -analytic -2.3706061E3 -3.2008903E-1 1.4737914E5 8.3812012E2 -8.9524821E6 + +Spodumene # from core10.dat +LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4 + log_k 6.9972 + delta_h -89.1817 + -analytic -9.8111 2.1191e-3 9.692e3 -3.0484 -7.8822e5 + -Vm 58.37 + +Staurolite +Fe2Al9Si4O23(OH) + 31 H+ = 9 Al+3 + 2 Fe+2 + 4 H4SiO4 + 8 H2O + log_k 216.34 + delta_h -1956.484 #kJ/mol #87woo/gar + -analytic -6.5297334E3 -1.0061427 4.5225123E5 2.3281295E3 -2.0588442E7 + +Stilbite +NaCa2(Al5Si13)O36:16H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + Na+ + 13 H4SiO4 + log_k 23.044 + delta_h -403.823 #kJ/mol #01fri/neu + -analytic -7.4700792E3 -1.0099722 4.6170528E5 2.6510812E3 -2.7934606E7 + +Thomsonite # defined for elemental release +Na0.5CaAl2.5Si2.5O10:3H2O + 10 H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O + +Tourmaline # defined for elemental release +NaFe1.5Mg1.5Al6B3Si6O27(OH)4 + 26 H2O + H+ = Na+ + 1.5 Fe+2 + 1.5 Mg+2 + 6 Al(OH)4- + 3 H3BO3 + 6 H4SiO4 + +Tremolite +(Ca2Mg5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4 + log_k 67.281 + delta_h -502.247 #kJ/mol #95rob/hem + -analytic -5.0977019E3 -6.8545317E-1 3.2680746E5 1.8129659E3 -1.8919407E7 + +# Uraninite +# UO2 + 4 H+ = U+4 + 2 H2O +# log_k -3.490 +# delta_h -18.630 kcal + +Wollastonite +CaSiO3 + 2 H+ + H2O = Ca+2 + H4SiO4 + log_k 14.047 + delta_h -85.986 #kJ/mol #78hel/del,92ajoh + -analytic -6.3184784E2 -8.6944016E-2 4.1722732E4 2.2563038E2 -2.3494013E6 + +Zoisite +Ca2Al3Si3O12(OH) + 13 H+ = 3 Al+3 + 2 Ca+2 + 3 H4SiO4 + H2O + log_k 43.848 + delta_h -485.113 #kJ/mol #01sme/fra + -analytic -3.1722373E3 -4.6912132E-1 2.0150433E5 1.1315082E3 -1.0643978E7 + +RATE_PARAMETERS_PK +# Acid Neutral Base +# log K E n(H+) log K E log K E n(OH-) +# ================================================================ +Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 +# +SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6 +Cristobalite -30 0 0 -12.31 65 -30 0 0 +# +Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1 +Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13 +Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0 +Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 +Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 +Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 +# +K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 15 +# +Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 +Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 +# +Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23 +Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0 +Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35 +Grossular -5.1 85 1 -10.7 103.8 -30 0 0 +Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0 +Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0 +Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3 +Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556 +Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0 +# +Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25 +Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0 +# +augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26 +bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0 +diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0 +enstatite -9.02 80 0.6 -12.72 80 -30 0 0 +jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0 +spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0 +wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0 +# +anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27 +glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0 +hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0 +riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0 +tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0 +# +biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28 +glauconite -4.8 85 0.7 -9.1 85 -30 0 0 +muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22 +muscovite -30 0 0 -13 22 -30 0 0 +paragonite -30 0 0 -13 22 -30 0 0 +phlogopite -30 0 0 -12.4 29 -30 0 0 +pyrophyllite -30 0 0 -12.4 29 -30 0 0 +# +kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29 +montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. +smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. +# +lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30 +chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23 +chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0 +talc -30 0 0 -12 42 -30 0 0 +prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2 +# +goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31 +hematite -9.39 66.2 1 -14.6 66.2 -30 0 0 +magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0 +ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0 +uraninite -30 0 0 -7.98 32 -30 0 0 +# +brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32 +gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784 +diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503 +# +anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34 +anhydrite -30 0 0 -3.19 14.3 -30 0 0 +gypsum -30 0 0 -2.79 0 -30 0 0 +barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0 +celestite -5.66 23.8 0.109 -30 0 -30 0 0 +# +hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36 +fluorapatite -3.73 250 0.613 -8 250 -30 0 0 +# +halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37 +fluorite -7.14 73 1 -13.79 73 -30 0 0 +# +# Acid Neutral P_CO2 +# log K E n(H+) log K E log K E n(P_CO2) Table +# ================================================================================ +calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) +dawsonite -30 0 0 -7 62.8 -30 0 0 33 +dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33 +dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33 +magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33 +# +# Acid and Fe+3 Neutral and O2 Base +# log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table +# ========================================================================================= +pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 +pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35 +pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35 +As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35 + +RATE_PARAMETERS_SVD +# Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5 +# H+ H2O CO2 Organic acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula +# ================================================================================================================================================================================================================================================================================================= +Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 +Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2 + + +RATE_PARAMETERS_HERMANSKA +# Acid mechanism Neutral mechanism Basic mechanism +# logk25 Aa Eaa n(H+) logk25 Ab Eab logk25 Ac Eac n(OH) # Formula +# ================================================================================================================================ +# Amphiboles +Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 0 0 0 0 +Ferroactinolite -11.3 3.00E-03 50 0.2 -13.1 2.00E-05 48 0 0 0 0 +Riebeckite -11.3 3.00E-03 50 0.2 -13.1 2.00E-05 48 0 0 0 0 +Tremolite -11.3 3.00E-03 50 0.2 -13.1 2.00E-05 48 0 0 0 0 +Glaucophane -6.1 2.20E+02 50 0.7 0 0 0 -12.8 1.00E-04 48 -0.1 # Na0.14K0.09Ca2Fe1.78Mg2Al2Si7O22(OH)2 +Hornblende -10.7 5.00E-03 50 0.2 0 0 0 -13.4 2.10E-05 48 -0.1 # Ca2Mg4Al0.75Fe0.25(Si7AlO22)(OH)2 +# Feldspars +Albite -10.32 0.7 58 0.3 -11.19 0.21 60 -13.58 1.50E-05 50 -0.3 +Andesine -7.99 147 58 0.7 -11.23 0.19 60 -13.58 1.50E-05 50 -0.3 +Anorthite -5.17 9.80E+04 58 1.2 -11.34 0.15 60 -13.58 1.50E-05 50 -0.3 +Bytownite -5.88 1.90E+04 58 1.1 -11.28 0.17 60 -13.58 1.50E-05 50 -0.3 +K-feldspar -10.36 5.00E-02 51.7 0.5 -12.48 1.10E-02 60 -20.78 1.20E-10 62 -0.8 # or Microcline +Labradorite -6.39 5.90E+03 58 1 -11.28 0.17 60 -13.58 1.50E-05 50 -0.3 +Oligoclase -9.33 6.8 58 0.4 -11.21 0.2 60 -13.58 1.50E-05 50 -0.3 +# Glass +Rhyolite -9.1 1.60E-03 36 0.5 0 0 0 -16.27 7.00E-08 52 -0.6 +# Mica # Also valid for +Annite -9.42 5.90E-07 18.2 0.5 -12.2 5.00E-09 22 -13.9 4.00E-10 25.5 -0.2 # Biotite, Phlogopite +Muscovite -11.1 1.26E-04 41.3 0.4 -12.1 6.31E-06 39 -14.5 3.16E-05 57 -0.2 +# Olivines +Fayalite -6.26 1.20E+06 70.4 0.4 0 0 0 -7.39 1.91E+03 60.9 0.2 +Forsterite -7.16 1.48E+05 70.4 0.4 0 0 0 -8.33 2.20E+02 60.9 0.2 +Larnite -3.61 5.25E+08 70.4 0.4 0 0 0 -4.75 8.25E+05 60.9 0.2 +# Pyroxenes +Augite -8.2 1.52E+06 81.8 0.7 -12.8 350 83 0 0 0 0 +Bronzite -9.8 9.50E-04 38.5 0.6 -11.7 7.60E-01 66.1 0 0 0 0 +Diopside -9.8 8.55E-05 32.7 0.3 -11.01 4.30E-05 43.9 0 0 0 0 +Enstatite -8.3 0.574 46.1 0.5 -11.9 6.30E+03 89.5 0 0 0 0 +# SiO2 polymorphs +Quartz -11.4 4.03E-04 45.6 0.3 0 0 0 -15 0.105 80 -0.4 # Cristobalite +SiO2(a) -10.6 4.56E-04 41.6 0.3 0 0 0 -14.2 3.53E-02 73 -0.4 + +# 2023, Table 1 Also valid for +Almandine -5.21 2.00E+05 60 1 -11.2 2.31E-04 43.2 -14.6 6.00E-08 42.3 -0.4 # Grossular +Analcime -3.3 5.00E+07 63 1 -11.3 1.00E-01 58.5 -14.3 7.50E-05 58 -0.4 # Nepheline +Andalusite -10.57 3.90E-01 60 0.15 -12.61 8.00E-03 43.2 -22.82 8.80E-15 42.3 -1.2 +Andradite -5.1 2.60E+05 60 1 -11.1 3.20E-04 43.2 0 0 0 0 +Antigorite -10.3 2.80E-06 27 0.25 -12.4 2.00E-08 27 0 0 0 0 # Chrysotile, Lizardite +Chabazite -6.56 2.21E-01 33.7 0.82 -11.55 1.56E-04 44.2 -12.05 4.94E-05 44.2 -0.2 # Laumontite, Leonhardite +Clinochlore -9.08 1.50E-04 30 0.74 -13 4.70E-11 15 -14.3 2.00E-12 15 -0.2 # Chamosite, Daphnite +Clinoptilolite -7.51 2.48E-02 33.7 0.82 -12.6 1.39E-05 44.2 -13.2 3.50E-06 44.2 -0.2 # Heulandite, Mordenite, Stilbite +Epidote -10.47 1.09 60 0.3 -11.9 5.13E-05 43.2 -16.3 1.40E-09 42.3 -0.4 # Zoisite +Glauconite -11.68 9.55E-07 32.3 0.37 -13.53 1.10E-07 37.5 0 0 0 0 +Illite -11.9 7.30E-04 50 0.55 -14.68 3.84E-03 70 -20.19 6.00E-08 74 -0.6 +Jadeite -6.68 25 46.1 0.5 -10.26 2.70E+05 89.5 0 0 0 0 +Kaolinite -12.3 2.85 73 0.45 -14.1 4.15E-03 67 -21.3 2.40E-11 61 -0.76 +Kyanite -11.1 1.15E-01 60 0.15 -13.5 1.00E-03 43.2 -21.6 1.50E-13 50 -1 +Mesolite -5.61 1.97E+00 33.7 0.82 -10.7 1.11E-03 44.2 -11 5.54E-04 44.2 -0.2 # Natrolite, Scolecite, Thomsonite +Montmorillonite -11.7 1.66E-03 50.8 0.55 -14.3 9.00E-10 30 -17.2 1.50E-09 48 -0.3 # Saponite, Smectite +Paragonite -11.9 7.30E-04 50 0.55 -14.68 3.84E-03 70 -20.19 6.00E-08 74 -0.6 +Prehnite -10.4 1.30E+03 77 0.35 -14 1 80 -12.8 15 80 -0.075 +Pyrophyllite -8.6 1.60E+04 73 0.7 -12.6 1.50E-01 67 -18.4 2.00E-08 61 -0.7 +Sepiolite -11 5.89E-03 50.2 0.25 -13.2 8.00E-07 40.7 0 0 0 0 # Palygorskite +Spodumene -5.38 4.90E+02 46.1 0.5 -8.95 5.40E+06 89.5 0 0 0 0 +Talc -11.1 4.42E-03 50.2 0.36 -12.9 1.56E-06 40.7 0 0 0 0 +Wollastonite -6.97 700 56 0.4 0 0 0 -7.81 200 52 0.15 + +# # Example input files with RATES for KINETICS calculations +# # +# # compare Albite kinetics using rates from the compilations + # # for the PARMS, see https://www.hydrochemistry.eu/exmpls/kin_silicates.html +# # ========================================================= +# +# RATES +# Albite_PK # Palandri and Kharaka, 2004 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_PK("Albite") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + +# KINETICS 1 +# Albite_PK +# -formula NaAlSi3O8; -parms 0 1 1 0.67 +# -m0 1; -time 1 # default +# END + +# SOLUTION 1 +# PHASES + # Fix_pH; H+ = H+ + # LiBr; LiBr = Li+ + Br-; -log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant +# SELECTED_OUTPUT 1 + # -file kinetic_rates_pH.inc + # -reset false +# USER_PUNCH 1 # write out the pH's to equilibrate... + # 10 FOR i = 0 to 14 STEP 0.5 + # 20 punch EOL$ + 'USE solution 1' + # 30 punch EOL$ + 'EQUILIBRIUM_PHASES 1' + # 40 punch EOL$ + ' LiBr' + # 50 punch EOL$ + ' Fix_pH ' + TRIM(STR$(-i)) + ' LiOH 10' # ...or HBr as reactant + # 60 punch EOL$ + 'USE kinetics 1' + # 70 punch EOL$ + 'END' + # 80 NEXT i +# END + +# PRINT; -reset false +# SELECTED_OUTPUT 1; -active false +# USER_GRAPH 1; -headings pH Palandri +# -axis_titles pH "log10(initial rate / (mol / m2 / s))" +# -axis_scale x_axis 0 14 +# 10 graph_x -la("H+") +# 20 graph_sy log10(tot("Al")) +# INCLUDE$ kinetic_rates_pH.inc +# END + +# RATES +# Albite_Svd # Sverdrup, 2019 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_SVD("Albite") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + +# KINETICS 1 +# Albite_Svd +# -formula NaAlSi3O8; -parms 0 1 20 0.67 # roughness = 20 +# USER_GRAPH 1; -headings pH Sverdup*20 +# INCLUDE$ kinetic_rates_pH.inc +# END + +# KINETICS 1 +# Albite # from Sverdrup and Warfvinge, 1995 +# -formula NaAlSi3O8; -parms 1 20 # roughness = 20 +# USER_GRAPH 1; -headings pH Sverdup`95*20 +# INCLUDE$ kinetic_rates_pH.inc +# END + +# RATES +# Albite_Hermanska # 2022 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_HERMANSKA("Albite") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + +# KINETICS 1 +# Albite_Hermanska +# -formula NaAlSi3O8; -parms 0 1 1 0.67 +# USER_GRAPH 1; -headings pH Hermanska +# INCLUDE$ kinetic_rates_pH.inc +# END + +# USE solution 1 +# REACTION_TEMPERATURE 1; 25 25 in 21 +# USER_GRAPH 1; -headings Albite_data +# 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3 +# 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963–993. +# 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i +# 40 restore 20 : dim lk(21) : for i = 1 to step_no : read lk(i) : next i +# 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle +# END + +# # compare rates for calcite dissolution +# # of Palandri and Kharaka, 2004 and Plummer, Wigley and Parkhurst, 1978 +# # at different initial CO2 concentrations. +# # ===================================== + +# USER_GRAPH 1; -active false + +# RATES +# Calcite_PK # Palandri and Kharaka, 2004 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_PK("calcite") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + +# SOLUTION 1 +# pH 7 charge; C(4) 1 CO2(g) -2.5 +# KINETICS 1 +# calcite_PK +# -formula CaCO3; -parms 0 1e-2 1 0.67 +# -time 0.1 10*1 hour +# INCREMENTAL_REACTIONS true +# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-2.5 +# -axis_titles "time / hours" "Calcite dissolved / (mmol/kgw)" +# 10 graph_x total_time / 3600 : graph_sy tot("Ca") * 1e3 +# END + +# USE solution 1 +# KINETICS 1 +# Calcite +# -parms 1e2 0.67 # cm^2/mol calcite, exp factor +# -time 0.1 10*1 hour +# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst +# END + +# SOLUTION 1 +# pH 7 charge; C(4) 1 CO2(g) -1.5 +# KINETICS 1 +# calcite_PK +# -formula CaCO3 +# -parms 0 1e-2 1 0.67 +# -time 0.1 10*1 hour +# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-1.5 +# END + +# USE solution 1 +# KINETICS 1 +# Calcite +# -parms 1e2 0.67 +# -time 0.1 10*1 hour +# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst +# END + +# # compare rates for quartz dissolution +# # and the effect of NaCl +# # ===================================== + +# USER_GRAPH 2; -active false + +# RATES +# Quartz_PK # Palandri and Kharaka, 2004 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_PK("Quartz") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + +# SOLUTION 1 +# pH 7 charge +# KINETICS 1 +# Quartz_PK +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# INCREMENTAL_REACTIONS true +# USER_GRAPH 3; -headings h Palandri +# -axis_titles "time / years" "Quartz dissolved / (mmol/kgw)" +# 10 graph_x total_time / 3.15e7 : graph_sy tot("Si") * 1e3 +# END + +# RATES +# Quartz_Hermanska # +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_HERMANSKA("Quartz") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + +# USE solution 1 +# KINETICS 1 +# Quartz_Hermanska +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# USER_GRAPH 3 +# -headings H Hermanska +# END + +# RATES +# Quartz_Svd # Sverdrup, 2019 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_SVD("Quartz") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + +# USE solution 1 +# KINETICS 1 +# Quartz_Svd +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# USER_GRAPH 3 +# -headings H Sverdup +# END + +# RATES +# Quartz_Rimstidt +# #1 rem Specific rate k = 10^-13.34 mol/m2/s (25 C), Ea = 74 kJ/mol, Rimstidt, 2015, GCA 167, 195 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, 1994, MSA Rev. 29, 259 +# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) + 11.2e3 * act("Na+")^0.33 * act("OH-")^0.44 * exp(-71.6/(8.314e-3 * TK)) # salt correction, Rimstidt, 2015, GCA 167, 195 +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + +# USE solution 1 +# KINETICS 1 +# Quartz_Rimstidt +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# USER_GRAPH 3 +# -headings H Rimstidt +# END + +# SOLUTION 1 +# pH 7 charge; Na 1; Cl 1 +# KINETICS 1 +# Quartz_Rimstidt +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# USER_GRAPH 3 +# -headings H Rimstidt_1.mM.NaCl +# END + +# # Example input file for calculating kinetic dissolution of Montmorillonite, +# # a solid solution with exchangeable cations reacting fast; +# # their ratios are related to the changing solution composition, +# # and their amounts are connected to the kinetic reacting TOT layer. +# # +# # The affinity is related to a solid solution member, given by the fraction of the +# # exchangeable cation (here Na+ or Ca+2). For the Gapon exchange formula, +# # the exchange species and their log_k`s are from the solid solution members in ThermoddemV1 +# # For the Gaines Thomas formula, the Mg+2 and Ca+2 species are redefined. +# # It also shows how the default X exchanger can be invkoed. +# # # ============================================================== + +# USER_GRAPH 3; -active false + +# RATES +# Montmorillonite +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# # Gapon and Gaines-Tomas exchange formulas +# 7 f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg")) +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na +# 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na + +# # # Gapon, with Ca as exchange species... +# # 7 f_Ca = (mol("Ca0.17X_montm_mg") / tot("X_montm_mg")) +# # # use SR("Montmorillonite(Mgca)") +# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca +# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca + +# # # Gaines-Thomas exchange formula, with Ca as exchange species, uncomment the Gaines-Thomas EXCHANGE_SPECIES +# # 7 f_Ca = (mol("Ca0.34X_montm_mg2") / 2 / tot("X_montm_mg")) : ex = 0.5 +# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca^ex +# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca^ex + +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + +# EXCHANGE_MASTER_SPECIES +# X_montm_mg X_montm_mg-0.34 +# EXCHANGE_SPECIES +# # The Gapon formulation is easiest, with constants from Montmorillonite(Mg..) in PHASES + # X_montm_mg-0.34 = X_montm_mg-0.34 +# 0.34 Na+ + X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 # +# 0.34 K+ + X_montm_mg-0.34 = K0.34X_montm_mg; log_k -2.83 # 0.581 # +# 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708 # -0.297 # +# 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222 # -0.811 # + +# # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX +# # # uncomment the following lines to see the effect... +# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.86 +# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83 +# # # also adapt the log_k`s of the solids... +# # PHASES +# # Montmorillonite(MgMg) +# # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4 + # # log_k 2.86 +# # Montmorillonite(MgCa) +# # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4 + # # log_k 2.83 + +# # # The divalent cations can be defined with the Gaines-Thomas convention... +# # EXCHANGE_SPECIES +# # # undefine the previous set... +# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10 +# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10 +# # # write the Gaines-Thomas formulas... +# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # +# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # + +# # # The default exchanger X can be used, uncomment the follwing lines +# # # redefine f_Na in the rate... +# # RATES +# # Montmorillonite +# # 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# # 7 f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange +# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na +# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na +# # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# # 40 SAVE area * rate * affinity * TIME +# # -end +# # # adapt log_k`s of the solids with default exchanger X: +# # PHASES +# # Montmorillonite(MgK) +# # K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4 + # # log_k 2.6 # 3.41 - 0.7 * 0.34 = 3.17 expected, but is fraction-dependent, A&P, problems p. 305 +# # Montmorillonite(MgMg) +# # Mg0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 1.02 Mg+2 + 8 H4SiO4 + # # log_k 6.27 # 3.41 * 2 - 0.6 * 0.34 = 6.62 +# # Montmorillonite(MgCa) +# # Ca0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 0.68 Mg+2 + 8 H4SiO4 + 0.34 Ca+2 + # # log_k 6.2 # 3.41 * 2 - 0.8 * 0.34 = 6.55 +# # # in EXCHANGE 1, comment X_montm_mg, uncomment X... +# END + +# SOLUTION 1 +# pH 7 charge +# Na 1e-5 +# K 1e-5 +# Mg 1e-5 +# Ca 1e-5 +# END + +# # Give the solution composition for calculating the ininitial exchanger +# SOLUTION 99 +# pH 7 charge +# EQUILIBRIUM_PHASES 1 +# # solid solution of the end-members, SI = log10(fraction = 0.25) +# Montmorillonite(MgNa) -0.602 1e-2 +# Montmorillonite(MgCa) -0.602 1e-2 +# Montmorillonite(MgK) -0.602 1e-2 +# Montmorillonite(MgMg) -0.602 1e-2 +# Kaolinite 0 0 +# SAVE solution 99 +# END + +# # # with Gapon only, initial exchanger can be defined explicitly +# EXCHANGE 1 +# Na0.34X_montm_mg 1e-2 +# Ca0.17X_montm_mg 1e-2 +# K0.34X_montm_mg 1e-2 +# Mg0.17X_montm_mg 1e-2 +# END + +# USE solution 1 +# EQUILIBRIUM_PHASES 1 +# Kaolinite 0 0 +# # USE EXCHANGE 1 # with Gapon only, uncomment in KINETICS: # X_montm_mg -1 +# EXCHANGE 1 +# X_montm_mg Montmorillonite kin 1; -equil 99 # comment in KINETICS: # X_montm_mg -1 +# # X Montmorillonite kin 0.34; -equil 99 # default exchanger X, comment in KINETICS: # X_montm_mg -1 +# KINETICS 1 +# Montmorillonite +# -formula Mg0.34Al1.66Si4O10(OH)2 1 # X_montm_mg -1 +# -m 4e-2 +# -parms 0 2.5e5 1 0.67 +# -step 30 100 1e3 1e4 2e4 2e4 3e4 3e4 3e4 3e4 1e5 1e5 1e5 3e5 6e5 1e6 3e6 +# -cvode true +# INCREMENTAL_REACTIONS true +# USER_GRAPH 4 + # -headings time Na K Mg Ca mm_diss + # -axis_titles "Time / days" "Molality" "Montmorillonite dissolved / (mmol/kgw)" + # -axis_scale x_axis auto auto auto auto log + # -axis_scale y_axis auto auto auto auto log +# 1 t = TOTAL_TIME / (3600 * 24) : put(t, 1) +# 10 GRAPH_X t +# 12 mg = tot("Mg") : if mg < 1e-24 then mg = 1e-24 +# 14 ca = tot("Ca") : if ca < 1e-24 then ca = 1e-24 +# 20 GRAPH_Y TOT("Na"), TOT("K"), mg, ca +# 30 GRAPH_SY (4e-2 - kin("Montmorillonite")) * 1e3 +# END +# USE solution 99; REACTION +# USER_GRAPH 4; -connect_simulations false; -headings Solution_99 +# 1 t = get(1) +# 10 plot_xy t, tot("Na"), symbol = Circle , symbol_size = 15, color = Red +# 20 plot_xy t, tot("K"), symbol = Circle , symbol_size = 15, color = Green +# 30 plot_xy t, tot("Mg"), symbol = Circle , symbol_size = 15, color = Blue +# 40 plot_xy t, tot("Ca"), symbol = Circle , symbol_size = 15, color = Orange + +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# The molar volumes of solids are entered with +# -Vm vm cm3/mol +# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. +# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# -------------------- +# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# The volume (cm3/mol) is +# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). +# 41.84 transforms cal/bar/mol into cm3/mol. +# pb is pressure in bar. +# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, +# W is fitted on measured solution densities. +# z is charge of the solute species. +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. +# For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 + exp(-d2 tc) +# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 4. +# +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp +# +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/database/pitzer.dat b/database/pitzer.dat index 69274d1d..0f7579f9 100644 --- a/database/pitzer.dat +++ b/database/pitzer.dat @@ -1,506 +1,518 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024 19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133 +# Created 22 May 2024 19:49:25 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat + # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 -B B(OH)3 0 B 10.81 -Ba Ba+2 0 Ba 137.33 -Br Br- 0 Br 79.904 -C CO3-2 2 HCO3 12.0111 -C(4) CO3-2 2 HCO3 12.0111 -Ca Ca+2 0 Ca 40.08 -Cl Cl- 0 Cl 35.453 -E e- 0 0.0 0.0 -Fe Fe+2 0 Fe 55.847 -H H+ -1 H 1.008 -H(1) H+ -1 0.0 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Na Na+ 0 Na 22.9898 -O H2O 0 O 16.00 -O(-2) H2O 0 0.0 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -Si H4SiO4 0 SiO2 28.0843 -Sr Sr+2 0 Sr 87.62 -# redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # Oxygen gas -Mtg Mtg 0.0 Mtg 16.032 # CH4 gas -Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.81 +Ba Ba+2 0 Ba 137.33 +Br Br- 0 Br 79.904 +C CO3-2 2 HCO3 12.0111 +C(4) CO3-2 2 HCO3 12.0111 +Ca Ca+2 0 Ca 40.08 +Cl Cl- 0 Cl 35.453 +E e- 1 0.0 0.0 +Fe Fe+2 0 Fe 55.847 +H H+ -1 H 1.008 +H(1) H+ -1 0.0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Na Na+ 0 Na 22.9898 +O H2O 0 O 16.00 +O(-2) H2O 0 0.0 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +Si H4SiO4 0 SiO2 28.0843 +Sr Sr+2 0 Sr 87.62 +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # Oxygen gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 4. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) - -viscosity 9.35e-2 -7.87e-2 2.89e-2 2.7e-4 3.42e-2 1.704 # for viscosity parameters see ref. 5 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 823 5.55 0 3.07 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif + +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 3.07 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.) +# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O + -dw 2.299e-9 -254 Li+ = Li+ - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.41e-2 3.91e-2 9.6e-4 6.3e-4 2.094 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2 For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 - -viscosity 0.139 -8.71e-2 1.24e-2 1.45e-2 7.5e-3 1.062 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 - -viscosity 0.114 -0.203 1.60e-2 2.42e-2 2.53e-2 0.682 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 Mg+2 = Mg+2 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.423 0 0 1.67e-3 8.1e-3 2.50 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 - -viscosity 0.379 -0.171 3.59e-2 1.55e-3 9.0e-3 2.282 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 Ba+2 = Ba+2 - -dw 0.848e-9 46 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.339 -0.226 1.38e-2 3.06e-2 0 0.768 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 Mn+2 = Mn+2 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 + -dw 0.688e-9 Fe+2 = Fe+2 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 Cl- = Cl- - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 CO3-2 = CO3-2 - -dw 0.955e-9 225 1.002 3.96 - -Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 - -viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754 + -Vm 8.569 -10.4 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 + -viscosity 0 0.296 3.63e-2 2e-4 -1.9e-2 1.881 -1.754 + -dw 0.955e-9 -60 2.257 0.1022 0.4136 SO4-2 = SO4-2 - -dw 1.07e-9 138 3.95 25.9 - -Vm 8.75 5.48 0 -6.41 3.32 0 0 0 -9.33E-2 0 - -viscosity -7.63e-2 0.229 1.34e-2 1.76e-3 -1.52e-3 2.079 0.271 + -Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45 + -viscosity -4.1e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.21 + -dw 1.07e-9 -63 0.397 0.982 1.01 B(OH)3 = B(OH)3 - -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt + -Vm 7.0643 8.8547 3.5844 -3.1451 -.2 # supcrt + -dw 1.1e-9 Br- = Br- - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 - -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 + -dw 2.09e-9 208 3.5 0 0.5737 H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 - -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH + -dw 5.27e-9 491 1.851 0 0.3256 CO3-2 + H+ = HCO3- - log_k 10.3393 - delta_h -3.561 kcal - -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 - -dw 1.18e-9 -79.0 0.956 -3.29 - -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 - -viscosity 0 0.633 7.2e-3 0 0 0 1.087 + log_k 10.3393; delta_h -3.561 kcal + -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 + -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 + -viscosity 0 0.633 7.2e-3 0 0 0 1.087 + -dw 1.18e-9 -108 9.955 0 1.4928 CO3-2 + 2 H+ = CO2 + H2O - log_k 16.6767 - delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + log_k 16.6767 + delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 SO4-2 + H+ = HSO4- - log_k 1.979 - delta_h 4.91 kcal - -analytic -5.3585 0.0183412 557.2461 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371 + -dw 0.731e-9 1e3 7.082 3 0.86 H2Sg = HSg- + H+ - log_k -6.994 - delta_h 5.30 kcal - -analytical 11.17 -0.02386 -3279.0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt -2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + log_k -6.994 + delta_h 5.3 kcal + -analytical 11.17 -0.02386 -3279 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 B(OH)3 + H2O = B(OH)4- + H+ - log_k -9.239 - delta_h 0 kcal -3B(OH)3 = B3O3(OH)4- + 2H2O + H+ - log_k -7.528 - delta_h 0 kcal -4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+ - log_k -16.134 - delta_h 0 kcal + log_k -9.239 + delta_h 0 kcal +3 B(OH)3 = B3O3(OH)4- + 2 H2O + H+ + log_k -7.528 + delta_h 0 kcal +4 B(OH)3 = B4O5(OH)4-2 + 3 H2O + 2 H+ + log_k -16.134 + delta_h 0 kcal Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+ - log_k -7.589 - delta_h 0 kcal + log_k -7.589 + delta_h 0 kcal Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ - log_k -7.840 - delta_h 0 kcal + log_k -7.84 + delta_h 0 kcal # Ca+2 + CO3-2 = CaCO3 - # log_k 3.151 + # log_k 3.151 # delta_h 3.547 kcal # -analytic -1228.806 -0.299440 35512.75 485.818 - # -dw 4.46e-10 # complexes: calc'd with the Pikal formula - # -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + # -dw 4.46e-10 # complexes: calc'd with the Pikal formula + # -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Mg+2 + H2O = MgOH+ + H+ - log_k -11.809 + log_k -11.809 delta_h 15.419 kcal Mg+2 + CO3-2 = MgCO3 - log_k 2.928 - delta_h 2.535 kcal - -analytic -32.225 0.0 1093.486 12.72433 + log_k 2.928 + delta_h 2.535 kcal + -analytic -32.225 0 1093.486 12.72433 -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -Vm -.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt H4SiO4 = H3SiO4- + H+ - -log_k -9.83; -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83; -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0; -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -log_k -23; -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 PHASES Akermanite - Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat - log_k 45.23 - -delta_H -289 kJ/mol + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat + log_k 45.23 + -delta_H -289 kJ/mol Vm 92.6 Anhydrite CaSO4 = Ca+2 + SO4-2 - log_k -4.362 - -analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3 + log_k -4.362 + -analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3 -Vm 46.1 # 136.14 / 2.95 Anthophyllite - Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat - log_k 66.80 - -delta_H -483 kJ/mol + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat + log_k 66.8 + -delta_H -483 kJ/mol Vm 269 Antigorite - Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat - log_k 477.19 - -delta_H -3364 kJ/mol + Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat + log_k 477.19 + -delta_H -3364 kJ/mol Vm 1745 Aragonite CaCO3 = CO3-2 + Ca+2 - log_k -8.336 + log_k -8.336 delta_h -2.589 kcal - -analytic -171.8607 -.077993 2903.293 71.595 + -analytic -171.8607 -.077993 2903.293 71.595 -Vm 34.04 Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.776; -delta_h 5 kcal - -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 -Vm 65.5 Artinite - Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat - log_k 19.66 - -delta_H -130 kJ/mol + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat + log_k 19.66 + -delta_H -130 kJ/mol Vm 97.4 Barite BaSO4 = Ba+2 + SO4-2 - log_k -9.97; delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3 + log_k -9.97; delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3 -Vm 52.9 Bischofite - MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O - log_k 4.455 - -analytical_expression 7.526 -1.114e-2 115.7 # ref. 3 + MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O + log_k 4.455 + -analytical_expression 7.526 -1.114e-2 115.7 # ref. 3 Vm 127.1 Bloedite - Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O - log_k -2.347 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite + Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O + log_k -2.347 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite Vm 147 Brucite - Mg(OH)2 = Mg++ + 2 OH- - log_k -10.88 - -delta_H 4.85 kcal/mol + Mg(OH)2 = Mg+2 + 2 OH- + log_k -10.88 + -delta_H 4.85 kcal/mol Vm 24.6 Burkeite - Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+ - log_k -0.772 + Na6CO3(SO4)2 = CO3-2 + 2 SO4-2 + 6 Na+ + log_k -0.772 Vm 152 Calcite CaCO3 = CO3-2 + Ca+2 - log_k -8.406 + log_k -8.406 delta_h -2.297 kcal - -analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 Carnallite - KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O - log_k 4.35; -delta_h 1.17 - -analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3 + KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O + log_k 4.35; -delta_h 1.17 + -analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3 Vm 173.7 Celestite SrSO4 = Sr+2 + SO4-2 - log_k -6.630 - -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3 + log_k -6.63 + -analytic -7.14 6.11E-3 75 0 0 -1.79E-5 # ref. 3 -Vm 46.4 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55; -delta_h 4.720 kcal + -log_k -3.55; -delta_h 4.72 kcal -Vm 23.1 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat - -log_k 32.2 - -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 -Vm 110 Diopside - CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat - log_k 20.96 - -delta_H -134 kJ/mol + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat + log_k 20.96 + -delta_H -134 kJ/mol Vm 67.2 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.09 + log_k -17.09 delta_h -9.436 kcal - -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275. + -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Enstatite - MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat - log_k 11.33 - -delta_H -83 kJ/mol + MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat + log_k 11.33 + -delta_H -83 kJ/mol Vm 31.3 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.881 - -analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.881 + -analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3 Vm 147 Forsterite - Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat - log_k 27.86 - -delta_H -206 kJ/mol + Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat + log_k 27.86 + -delta_H -206 kJ/mol Vm 43.7 Gaylussite CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O - log_k -9.421 + log_k -9.421 Glaserite - NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2 - log_k -3.803; -delta_h 25 + NaK3(SO4)2 = Na+ + 3 K+ + 2 SO4-2 + log_k -3.803; -delta_h 25 -Vm 123 Glauberite - Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 - log_k -5.31 - -analytical_expression 218.142 0 -9285 -77.735 # ref. 3 + Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 + log_k -5.31 + -analytical_expression 218.142 0 -9285 -77.735 # ref. 3 Vm 100.4 Goergeyite - K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O + K2Ca5(SO4)6H2O = 2 K+ + 5 Ca+2 + 6 SO4-2 + H2O log_k -29.5 - -analytical_expression 1056.787 0 -52300 -368.06 # ref. 3 - -Vm 295.9 + -analytical_expression 1056.787 0 -52300 -368.06 # ref. 3 + -Vm 295.9 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58; -delta_h -0.109 kcal - -analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3 + -log_k -4.58; -delta_h -0.109 kcal + -analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3 -Vm 73.9 Halite - NaCl = Cl- + Na+ - log_k 1.570 - -analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3 + NaCl = Cl- + Na+ + log_k 1.57 + -analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3 -Vm 27.1 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.635 - -analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.635 + -analytical_expression -0.733 -2.8e-3 -8.57e-3 # ref. 3 Vm 132 Huntite - CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat - log_k 10.30 - -analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2 + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat + log_k 10.3 + -analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2 Vm 130.8 Kainite - KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O - log_k -0.193 + KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O + log_k -0.193 Kalicinite - KHCO3 = K+ + H+ + CO3-2 - log_k -9.94 # Harvie et al., 1984 + KHCO3 = K+ + H+ + CO3-2 + log_k -9.94 # Harvie et al., 1984 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -0.123 - -analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -0.123 + -analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3 Vm 53.8 Labile_S - Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O - log_k -5.672 + Na4Ca(SO4)3:2H2O = 4 Na+ + Ca+2 + 3 SO4-2 + 2 H2O + log_k -5.672 Leonhardite - MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O - log_k -0.887 + MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O + log_k -0.887 Leonite - K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O - log_k -3.979 + K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O + log_k -3.979 Magnesite - MgCO3 = CO3-2 + Mg+2 - log_k -7.834 - delta_h -6.169 + MgCO3 = CO3-2 + Mg+2 + log_k -7.834 + delta_h -6.169 Vm 28.3 MgCl2_2H2O - MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O - -analytical_expression -10.273 0 7.403e3 # ref. 3 + MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O + -analytical_expression -10.273 0 7.403e3 # ref. 3 MgCl2_4H2O - MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O - -analytical_expression 12.98 -2.013e-2 # ref. 3 + MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O + -analytical_expression 12.98 -2.013e-2 # ref. 3 Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 Vm 216 Misenite - K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ - log_k -10.806 + K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ + log_k -10.806 Nahcolite - NaHCO3 = CO3-2 + H+ + Na+ - log_k -10.742 - Vm 38.0 + NaHCO3 = CO3-2 + H+ + Na+ + log_k -10.742 + Vm 38 Natron Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O - log_k -0.825 + log_k -0.825 Nesquehonite - MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O - log_k -5.167 + MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O + log_k -5.167 Pentahydrite - MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O - log_k -1.285 + MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O + log_k -1.285 Pirssonite - Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O - log_k -9.234 + Na2Ca(CO3)2:2H2O = 2 Na+ + Ca+2 + 2 CO3-2 + 2 H2O + log_k -9.234 Polyhalite - K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O - log_k -13.744 + K2MgCa2(SO4)4:2H2O = 2 K+ + Mg+2 + 2 Ca+2 + 4 SO4-2 + 2 H2O + log_k -13.744 Vm 218 Portlandite - Ca(OH)2 = Ca+2 + 2 OH- - log_k -5.190 + Ca(OH)2 = Ca+2 + 2 OH- + log_k -5.19 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98; -delta_h 5.990 kcal + -log_k -3.98; -delta_h 5.99 kcal -Vm 22.67 Schoenite - K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O - log_k -4.328 + K2Mg(SO4)2:6H2O = 2 K+ + Mg+2 + 2 SO4-2 + 6 H2O + log_k -4.328 Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat - -log_k 18.66 + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat + -log_k 18.66 -Vm 162 Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat - -log_k 15.760 - -delta_h -10.700 kcal + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat + -log_k 15.76 + -delta_h -10.7 kcal -Vm 154 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71; -delta_h 3.340 kcal - -analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3 + -log_k -2.71; -delta_h 3.34 kcal + -analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3 -Vm 25.7 Sylvite - KCl = K+ + Cl- - log_k 0.90; -delta_h 8 - -analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3 + KCl = K+ + Cl- + log_k 0.9; -delta_h 8 + -analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3 Vm 37.5 Syngenite - K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O - log_k -6.43; -delta_h -32.65 # ref. 3 - -Vm 127.3 + K2Ca(SO4)2:H2O = 2 K+ + Ca+2 + 2 SO4-2 + H2O + log_k -6.43; -delta_h -32.65 # ref. 3 + -Vm 127.3 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 140 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Trona - Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O - log_k -11.384 + Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2 CO3-2 + 2 H2O + log_k -11.384 Vm 106 Borax - Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O - log_k 12.464 + Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O + log_k 12.464 Vm 223 Boric_acid,s - B(OH)3 = B(OH)3 - log_k -0.030 + B(OH)3 = B(OH)3 + log_k -0.03 KB5O8:4H2O - KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+ - log_k 4.671 + KB5O8:4H2O + 3 H2O + H+ = 5 B(OH)3 + K+ + log_k 4.671 K2B4O7:4H2O - K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+ - log_k 13.906 + K2B4O7:4H2O + H2O + 2 H+ = 4 B(OH)3 + 2 K+ + log_k 13.906 NaBO2:4H2O - NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O - log_k 9.568 + NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3 H2O + log_k 9.568 NaB5O8:5H2O - NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+ - log_k 5.895 + NaB5O8:5H2O + 2 H2O + H+ = 5 B(OH)3 + Na+ + log_k 5.895 Teepleite - Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O - log_k 10.840 + Na2B(OH)4Cl + H+ = B(OH)3 + 2 Na+ + Cl- + H2O + log_k 10.84 CO2(g) CO2 = CO2 - log_k -1.468 + log_k -1.468 delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.80 # critical P, atm + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.8 # critical P, atm -Omega 0.225 # acentric factor H2O(g) H2O = H2O - log_k 1.506; delta_h -44.03 kJ - -T_c 647.3 # critical T, K - -P_c 217.60 # critical P, atm - -Omega 0.344 # acentric factor - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + log_k 1.506; delta_h -44.03 kJ + -T_c 647.3 # critical T, K + -P_c 217.6 # critical P, atm + -Omega 0.344 # acentric factor + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 # redox-uncoupled gases Oxg(g) Oxg = Oxg - -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 - T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 + -analytic -7.5001 7.8981e-3 0 0 2.0027e+5 + T_c 154.6; -P_c 49.8; -Omega 0.021 Hdg(g) Hdg = Hdg - -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 - -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 + -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 Ntg(g) Ntg = Ntg - -analytic -58.453 1.81800E-03 3199 17.909 -27460 - T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 + -analytic -58.453 1.818E-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 Mtg(g) Mtg = Mtg - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) - H2Sg = H+ + HSg- - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + H2Sg = H+ + HSg- + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + T_c 373.2; -P_c 88.2; -Omega 0.1 PITZER -B0 B(OH)4- K+ 0.035 @@ -512,14 +524,14 @@ PITZER Ba+2 Br- 0.31455 0 0 -0.33825E-3 Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3 Ba+2 OH- 0.17175 - Br- H+ 0.1960 0 0 -2.049E-4 + Br- H+ 0.196 0 0 -2.049E-4 Br- K+ 0.0569 0 0 7.39E-4 Br- Li+ 0.1748 0 0 -1.819E-4 Br- Mg+2 0.4327 0 0 -5.625E-5 Br- Na+ 0.0973 0 0 7.692E-4 Br- Sr+2 0.331125 0 0 -0.32775E-3 Ca+2 Br- 0.3816 0 0 -5.2275E-4 - Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3 + Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3 Ca+2 HCO3- 0.4 Ca+2 HSO4- 0.2145 Ca+2 OH- -0.1747 @@ -527,13 +539,13 @@ PITZER CaB(OH)4+ Cl- 0.12 Cl- Fe+2 0.335925 Cl- H+ 0.1775 0 0 -3.081E-4 - Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3 + Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3 Cl- Li+ 0.1494 0 0 -1.685E-4 - Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 + Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 Cl- MgB(OH)4+ 0.16 Cl- MgOH+ -0.1 Cl- Mn+2 0.327225 - Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3 + Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3 Cl- Sr+2 0.2858 0 0 0.717E-3 CO3-2 K+ 0.1488 0 0 1.788E-3 CO3-2 Na+ 0.0399 0 0 1.79E-3 @@ -552,21 +564,21 @@ PITZER K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3 Li+ OH- 0.015 Li+ SO4-2 0.136275 0 0 0.5055E-3 - Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3 + Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3 Mn+2 SO4-2 0.2065 - Na+ OH- 0.0864 0 0 7.00E-4 - Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3 - SO4-2 Sr+2 0.200 0 0 -2.9E-3 + Na+ OH- 0.0864 0 0 7E-4 + Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3 + SO4-2 Sr+2 0.2 0 0 -2.9E-3 -B1 B(OH)4- K+ 0.14 B(OH)4- Na+ 0.089 - B3O3(OH)4- Na+ -0.910 - B4O5(OH)4-2 Na+ -0.40 + B3O3(OH)4- Na+ -0.91 + B4O5(OH)4-2 Na+ -0.4 Ba+2 Br- 1.56975 0 0 6.78E-3 Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 Ba+2 OH- 1.2 Br- H+ 0.3564 0 0 4.467E-4 - Br- K+ 0.2212 0 0 17.40E-4 + Br- K+ 0.2212 0 0 17.4E-4 Br- Li+ 0.2547 0 0 6.636E-4 Br- Mg+2 1.753 0 0 3.8625E-3 Br- Na+ 0.2791 0 0 10.79E-4 @@ -581,7 +593,7 @@ PITZER Cl- H+ 0.2945 0 0 1.419E-4 Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3 Cl- Li+ 0.3074 0 0 5.366E-4 - Cl- Mg+2 1.65 0 0 -1.09e-2 2.60e-5 # ref. 3 + Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3 Cl- MgOH+ 1.658 Cl- Mn+2 1.55025 Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3 @@ -610,7 +622,7 @@ PITZER Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 Ca+2 OH- -5.72 Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 - Fe+2 SO4-2 -42.0 + Fe+2 SO4-2 -42 HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3 Mn+2 SO4-2 -40.0 @@ -621,28 +633,28 @@ PITZER Ba+2 Cl- -0.143 -114.5 # ref. 3 Br- Ca+2 -0.00257 Br- H+ 0.00827 0 0 -5.685E-5 - Br- K+ -0.00180 0 0 -7.004E-5 + Br- K+ -0.0018 0 0 -7.004E-5 Br- Li+ 0.0053 0 0 -2.813E-5 Br- Mg+2 0.00312 - Br- Na+ 0.00116 0 0 -9.30E-5 + Br- Na+ 0.00116 0 0 -9.3E-5 Br- Sr+2 0.00122506 Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3 Ca+2 SO4-2 0.114 # ref. 3 Cl- Fe+2 -0.00860725 Cl- H+ 0.0008 0 0 6.213E-5 - Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3 - Cl- Li+ 0.00359 0 0 -4.520E-5 - Cl- Mg+2 0.00651 0 0 -2.50e-4 2.418e-7 # ref. 3 + Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3 + Cl- Li+ 0.00359 0 0 -4.52E-5 + Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3 Cl- Mn+2 -0.0204972 Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 - Cl- Sr+2 -0.00130 + Cl- Sr+2 -0.0013 CO3-2 K+ -0.0015 CO3-2 Na+ 0.0044 Fe+2 SO4-2 0.0209 H+ SO4-2 0.0438 HCO3- K+ -0.008 K+ OH- 0.0041 - K+ SO4-2 8.18e-3 -625 -3.30 4.06e-3 # ref. 3 + K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3 Li+ SO4-2 -0.00399338 0 0 -2.33345e-4 Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3 Mn+2 SO4-2 0.01636 @@ -652,8 +664,8 @@ PITZER B(OH)4- Cl- -0.065 B(OH)4- SO4-2 -0.012 B3O3(OH)4- Cl- 0.12 - B3O3(OH)4- HCO3- -0.10 - B3O3(OH)4- SO4-2 0.10 + B3O3(OH)4- HCO3- -0.1 + B3O3(OH)4- SO4-2 0.1 B4O5(OH)4-2 Cl- 0.074 B4O5(OH)4-2 HCO3- -0.087 B4O5(OH)4-2 SO4-2 0.12 @@ -684,7 +696,7 @@ PITZER B(OH)3 K+ -0.14 B(OH)3 Na+ -0.097 B(OH)3 SO4-2 0.018 - B3O3(OH)4- B(OH)3 -0.20 + B3O3(OH)4- B(OH)3 -0.2 Ca+2 CO2 0.183 Ca+2 H4SiO4 0.238 # ref. 3 Cl- CO2 -0.005 @@ -770,52 +782,52 @@ PITZER HSO4- Mg+2 SO4-2 -0.0425 HSO4- Na+ SO4-2 -0.0094 K+ Mg+2 SO4-2 -0.048 - K+ Na+ SO4-2 -0.010 - K+ OH- SO4-2 -0.050 + K+ Na+ SO4-2 -0.01 + K+ OH- SO4-2 -0.05 Mg+2 Na+ SO4-2 -0.015 Na+ OH- SO4-2 -0.009 EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 + log_k 0 K+ + X- = KX - log_k 0.7 - delta_h -4.3 # Jardine & Sparks, 1984 + log_k 0.7 + delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - log_k -0.08 - delta_h 1.4 # Merriam & Thomas, 1956 + log_k -0.08 + delta_h 1.4 # Merriam & Thomas, 1956 - Ca+2 + 2X- = CaX2 - log_k 0.8 - delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + log_k 0.8 + delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - log_k 0.6 - delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + log_k 0.6 + delta_h 7.4 # Laudelout et al., 1968 - Sr+2 + 2X- = SrX2 - log_k 0.91 - delta_h 5.5 # Laudelout et al., 1968 + Sr+2 + 2 X- = SrX2 + log_k 0.91 + delta_h 5.5 # Laudelout et al., 1968 - Ba+2 + 2X- = BaX2 - log_k 0.91 - delta_h 4.5 # Laudelout et al., 1968 + Ba+2 + 2 X- = BaX2 + log_k 0.91 + delta_h 4.5 # Laudelout et al., 1968 - Mn+2 + 2X- = MnX2 - log_k 0.52 + Mn+2 + 2 X- = MnX2 + log_k 0.52 - Fe+2 + 2X- = FeX2 - log_k 0.44 + Fe+2 + 2 X- = FeX2 + log_k 0.44 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -826,52 +838,52 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### -# CATIONS # +# CATIONS # ############################################### # # Cations from table 10.1 or 10.5 # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 + log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Derived constants table 10.5 # @@ -880,10 +892,10 @@ SURFACE_SPECIES log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Iron # Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ # log_k 0.7 # LFER using table 10.5 @@ -892,17 +904,17 @@ SURFACE_SPECIES # log_k -2.5 # LFER using table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. - Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k -0.95 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M - Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - log_k -2.98 + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ - log_k -11.55 + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ + log_k -11.55 ############################################### -# ANIONS # +# ANIONS # ############################################### # # Anions from table 10.6 @@ -912,56 +924,54 @@ SURFACE_SPECIES # # Borate Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - log_k 12.56 + log_k 12.56 - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - log_k 20.62 + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 - -END -MEAN GAM -CaCl2 -CaSO4 -CaCO3 -Ca(OH)2 -MgCl2 -MgSO4 -MgCO3 -Mg(OH)2 -NaCl -Na2SO4 -NaHCO3 -Na2CO3 -NaOH -KCl -K2SO4 -KHCO3 -K2CO3 -KOH -HCl -H2SO4 -HBr + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 END # For the reaction aA + bB = cC + dD, @@ -975,14 +985,14 @@ END # H2O 0.49 0.19 0.19 0.49 # ============================================================================================= # The molar volumes of solids are entered with -# -Vm vm cm3/mol +# -Vm vm cm3/mol # vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from # Deer, Howie and Zussman, The rock-forming minerals, Longman. # -------------------- # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- # type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # The volume (cm3/mol) is # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + # a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) diff --git a/database/sit.dat b/database/sit.dat index 596a0d32..a14fc99d 100644 --- a/database/sit.dat +++ b/database/sit.dat @@ -1,15343 +1,14348 @@ + +SOLUTION_SPECIES # PHREEQC database -# Thermodynamic database ANDRA/RWM - THERMOCHIMIE-TDB (www.thermochimie-tdb.com) -# Version 9b0 -# Nom : ThermoChimie project -# BDD Date: 10/8/2015 -# Comment: no comment - -# NAMED_EXPRESSIONS - -# -# formation of O2 from H2O -# 2H2O = O2 + 4H+ + 4e- -# -# Log_K_O2 -# log_k -85.980 -# delta_H 559.526 kJ/mol -# -# -analytic 1.20446E+1 0E+0 -2.9226E+4 0E+0 0E+0 - +# Thermodynamic database ANDRA - NWS - ONDRAF THERMO_CHIMIE (www.thermochimie-tdb.com) +# Version 12a +# Name : ThermoChimie project +# Database date: 22/08/2023 0:00:00 +# Generated by XCheck Tool v5.2.0 +# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html +# Redox states modified by David Parkhurst May 18, 2024 +# GFW of S(6) and Si modified by David Parkhurst May 18, 2024 SOLUTION_MASTER_SPECIES - -#element species alk gfw_formula element_gfw -E e- 0 0 0 -Acetate Acetate- 0 Acetate 59.01 -Adipate Adipate-2 0 Adipate 144.07 -Ag Ag+ 0 Ag 107.8682 -Al Al+3 0 Al 26.9815 -Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 -Am Am+3 0 Am 243 -Am(+2) Am+2 0 Am 243 -Am(+3) Am+3 0 Am 243 -Am(+4) Am+4 0 Am 243 -Am(+5) AmO2+ 0 Am 243 -Am(+6) AmO2+2 0 Am 243 -As AsO4-3 0 As 74.9216 -As(+3) H3(AsO3) 0 As 74.9216 -As(+5) AsO4-3 2 As 74.9216 -B B(OH)4- 1 B 10.811 -Ba Ba+2 0 Ba 137.327 -Br Br- 0 Br 79.904 -C CO3-2 2 CO3 12.011 -C(+4) CO3-2 2 CO3 12.011 -C(-4) CH4 0 CH4 12.011 -Ca Ca+2 0 Ca 40.078 -Cd Cd+2 0 Cd 112.411 -Cit Cit-3 0 Cit 189.1013 -Cl Cl- 0 Cl 35.4527 -Cm Cm+3 0 Cm 247 -Cn Cn- 0 Cn 26.018 -Co Co+2 0 Co 58.9332 -Cr CrO4-2 0 CrO4 51.9961 -Cr(+2) Cr+2 0 Cr 51.9961 -Cr(+3) Cr+3 -1 Cr 51.9961 -Cr(+6) CrO4-2 1 CrO4 51.9961 -Cs Cs+ 0 Cs 132.9054 -Cu Cu+2 0 Cu 63.546 -Cu(+1) Cu+ 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu 63.546 -Edta Edta-4 0 Edta 288.2134 -Eu Eu+3 0 Eu 151.965 -Eu(+2) Eu+2 0 Eu 151.965 -Eu(+3) Eu+3 0 Eu 151.965 -F F- 0 F 18.9984 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe 55.847 -Fe(+3) Fe+3 0 Fe 55.847 -Glu HGlu- 0 Glu 195.1459 -H H+ -1 H 1.0079 -H(+1) H+ -1 H 1.0079 -H(0) H2 0 H 1.0079 -Hf Hf+4 -4 Hf 178.49 -Hg Hg+2 0 Hg 200.59 -Hg(+2) Hg+2 0 Hg 200.59 -Hg(+1) Hg2+2 0 Hg2 401.18 -Ho Ho+3 0 Ho 164.9303 -I I- 0 I 126.9045 -I(+5) IO3- 0 I 126.9045 -I(-1) I- 0 I 126.9045 -Isa HIsa- 0 HIsa 180.1548 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Malonate Malonate-2 0 Malonate 63.99 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Mo MoO4-2 0 Mo 95.94 -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N 14.0067 -N(-3) NH3 1 N 14.0067 -Na Na+ 0 Na 22.9898 -Nb Nb(OH)6- 0 Nb 92.9064 -Ni Ni+2 0 Ni 58.69 -Np NpO2+2 0 Np 237.048 -Np(+3) Np+3 0 Np 237.048 -Np(+4) Np+4 0 Np 237.048 -Np(+5) NpO2+ 0 Np 237.048 -Np(+6) NpO2+2 0 Np 237.048 -Nta Nta-3 0 Nta 188.1165 -O H2O 0 O 15.999 -O(0) O2 0 O 15.9994 -O(-2) H2O 0 O 15.9994 -Ox Ox-2 0 Ox 88.0196 -P H2(PO4)- 1 P 30.9738 -Pa Pa+4 0 Pa 231.0359 -Pa(+4) Pa+4 0 Pa 231.0359 -Pa(+5) PaO2+ 0 Pa 231.0359 -Pb Pb+2 0 Pb 207.2 -Pd Pd+2 -2 Pd 106.42 -Phthalat Phthalat-2 0 Phthalat 164.084 -Pu PuO2+2 0 Pu 244 -Pu(+3) Pu+3 0 Pu 244 -Pu(+4) Pu+4 0 Pu 244 -Pu(+5) PuO2+ 0 Pu 244 -Pu(+6) PuO2+2 0 Pu 244 -Pyrophos Pyrophos-4 0 Pyrophos 173.95 -Ra Ra+2 0 Ra 226.025 -Rb Rb+ 0 Rb 85.4678 -S SO4-2 0 SO4 32.066 -S(+2) S2O3-2 0 S 32.066 -S(+3) S2O4-2 0 S2O4-2 128.128 -S(+4) SO3-2 0 S 32.066 -S(+6) SO4-2 0 SO4 32.066 -S(-2) HS- 1 S 32.066 -Sb Sb(OH)3 0 Sb 121.76 -Sb(+3) Sb(OH)3 0 Sb 121.76 -Sb(+5) Sb(OH)5 0 Sb 121.76 -Scn Scn- 0 Scn 58.084 -Se SeO4-2 0 Se 78.96 -Se(+4) SeO3-2 0 Se 78.96 -Se(+6) SeO4-2 0 Se 78.96 -Se(-2) HSe- 0 Se 78.96 -Si H4(SiO4) 0 Si 28.0855 -Sm Sm+3 0 Sm 150.36 -Sn Sn+2 -1 Sn 118.71 -Sn(+2) Sn+2 -1 Sn 118.71 -Sn(+4) Sn+4 -4 Sn 118.71 -Sr Sr+2 0 Sr 87.62 -Suberate Suberate-2 0 Suberate 170.16 -Succinat Succinat-2 0 Succinat 116.07 -Tc TcO(OH)2 0 Tc 98 -Tc(+4) TcO(OH)2 0 Tc 98 -Tc(+6) TcO4-2 0 Tc 98 -Tc(+7) TcO4- 0 Tc 98 -Th Th+4 -3 Th 232.0381 -U UO2+2 0 U 238.0289 -U(+3) U+3 0 U 238.0289 -U(+4) U+4 0 U 238.0289 -U(+5) UO2+ 0 U 238.0289 -U(+6) UO2+2 0 U 238.0289 -Zn Zn+2 0 Zn 65.39 -Zr Zr+4 -4 Zr 91.22 - +#element species alk gfw_formula element_gfw +E e- 1 0 0 +# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436 +Adipate Adipate-2 1 Adipate 144.0700 +Acetate Acetate- 1 Acetate 59.0100 +Ag Ag+ -2 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Am Am+3 0 Am 243.0000 +Am(+3) Am+3 0 Am 243.0000 +Am(+2) Am+2 0 Am 243.0000 +Am(+4) Am+4 0 Am 243.0000 +Am(+5) AmO2+ 0 Am 243.0000 +Am(+6) AmO2+2 0 Am 243.0000 +As AsO4-3 2 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +B B(OH)4- 1 B 10.8110 +Ba Ba+2 0 Ba 137.3270 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.9040 +C CO3-2 2 C 12.0110 +C(2) CO 0 C # DLP +C(+4) CO3-2 2 C 12.0110 +C(-4) CH4 0 C 12.0110 +Ca Ca+2 0 Ca 40.0780 +Cd Cd+2 -1 Cd 112.4110 +Cit Cit-3 1 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl # DLP +Cl(0) Cl2 0 Cl # DLP +Cl(7) ClO4- 0 Cl # DLP +Cm Cm+3 0 Cm 247.0000 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 1 Cr 51.9961 +Cr(+6) CrO4-2 1 Cr 51.9961 +Cr(+2) Cr+2 -1 Cr 51.9961 +Cr(+3) Cr+3 2 Cr 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.5460 +Cu(+2) Cu+2 0 Cu 63.5460 +Cu(+1) Cu+ -2 Cu 63.5460 +Edta Edta-4 2 Edta 288.2134 +Eu Eu+3 0 Eu 151.9650 +Eu(+3) Eu+3 0 Eu 151.9650 +Eu(+2) Eu+2 0 Eu 151.9650 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.8470 +Fe(+2) Fe+2 0 Fe 55.8470 +Fe(+3) Fe+3 -2 Fe 55.8470 +Glu HGlu- 0 Glu 194.1380 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.4900 +Hg Hg+2 -2 Hg 200.5900 +Hg(+2) Hg+2 -2 Hg 200.5900 +Hg(+1) Hg2+2 0 Hg 200.5900 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +I(1) IO- 0 I # DLP +I(+5) IO3- 0 I 126.9045 +I(7) IO4- 0 I # DLP +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.9410 +Malonate Malonate-2 1 Malonate 102.0464 +Mg Mg+2 0 Mg 24.3050 +Mn Mn+2 0 Mn 54.9380 +Mn(+2) Mn+2 0 Mn # DLP +Mn(+3) Mn+3 0 Mn # DLP +Mn(+5) MnO4-3 0 Mn # DLP +Mn(+6) MnO4-2 0 Mn # DLP +Mn(+7) MnO4- 0 Mn # DLP +Mo MoO4-2 0 Mo 95.9400 +Mo(6) MoO4-2 0 Mo # DLP +Mo(3) Mo+3 0 Mo # DLP +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 1 Nb 92.9064 +Ni Ni+2 0 Ni 58.6900 +Np NpO2+2 0 Np 237.0480 +Np(+6) NpO2+2 0 Np 237.0480 +Np(+3) Np+3 0 Np 237.0480 +Np(+4) Np+4 -3 Np 237.0480 +Np(+5) NpO2+ 0 Np 237.0480 +Nta Nta-3 1 Nta 188.1165 +O H2O 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +O(0) O2 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 0 P 30.9738 +Pa Pa+4 -3 Pa 231.0359 +Pa(+4) Pa+4 -3 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 -1 Pb 207.2000 +Pd Pd+2 -4 Pd 106.4200 +Phthalat Phthalat-2 2 Phthalat 164.0840 +Pu PuO2+2 0 Pu 244.0000 +Pu(+6) PuO2+2 0 Pu 244.0000 +Pu(+3) Pu+3 0 Pu 244.0000 +Pu(+4) Pu+4 -3 Pu 244.0000 +Pu(+5) PuO2+ -1 Pu 244.0000 +Pyrophos Pyrophos-4 2 Pyrophos 173.9500 +Ra Ra+2 0 Ra 226.0250 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 S 32.0660 +S(+6) SO4-2 0 SO4 32.0660 # DLP +S(-2) HS- 1 S 32.0660 +S(+2) S2O3-2 0 S 32.0660 +S(+3) S2O4-2 0 S 32.0660 +S(+4) SO3-2 1 S 32.0660 +S(8) HSO5- 0 S # DLP +Sb Sb(OH)3 0 Sb 121.7600 +Sb(+3) Sb(OH)3 0 Sb 121.7600 +Sb(+5) Sb(OH)5 -6 Sb 121.7600 +Se SeO4-2 0 Se 78.9600 +Se(+6) SeO4-2 0 Se 78.9600 +Se(-2) HSe- -1 Se 78.9600 +Se(+4) SeO3-2 1 Se 78.9600 +Si H4(SiO4) 0 SiO2 28.0855 # DLP +Sm Sm+3 0 Sm 150.3600 +Sn Sn+2 -2 Sn 118.7100 +Sn(+2) Sn+2 -2 Sn 118.7100 +Sn(+4) Sn+4 -4 Sn 118.7100 +Sr Sr+2 0 Sr 87.6200 +Succinat Succinat-2 1 Succinat 116.0700 +Suberate Suberate-2 1 Suberate 172.1804 +Tc TcO(OH)2 0 Tc 98.0000 +Tc(+4) TcO(OH)2 0 Tc 98.0000 +Tc(+7) TcO4- 0 Tc 98.0000 +Tc(+6) TcO4-2 0 Tc 98.0000 +Th Th+4 0 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 -3 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +Zn Zn+2 0 Zn 65.3900 +Zr Zr+4 -4 Zr 91.2200 SIT -epsilon -(NpO2)2(OH)2+2 Cl- -0.248 -(NpO2)2(OH)2+2 ClO4- 0.57 -(NpO2)2CO3(OH)3- Na+ 0 -(NpO2)3(CO3)6-6 Na+ -0.46 -(NpO2)3(OH)5+ Cl- -0.226 -(NpO2)3(OH)5+ ClO4- 0.45 -(PuO2)2(OH)2+2 Cl- -0.248 -(PuO2)3(CO3)6-6 Na+ -0.46 -(UO2)2(CO3)(OH)3- Na+ 0 -(UO2)2(NpO2)(CO3)6-6 Na+ 0.09 -(UO2)2(OH)2+2 Cl- 0.69 -(UO2)2(OH)2+2 ClO4- 0.57 -(UO2)2(OH)2+2 NO3- 0.49 -(UO2)3(CO3)6-6 Na+ 0.37 -(UO2)3(OH)4+2 Cl- 0.5 -(UO2)3(OH)5+ Cl- 0.81 -Ag(SeO3)- Na+ -0.024 -Ag+ Cl- 0.031 -Al(OH)+2 Cl- 0.09 -Al(OH)2+ Cl- 0.09 -Al+3 Cl- 0.33 -Am(CO3)+ Cl- 0.129 -Am(CO3)+ ClO4- 0.17 -Am(CO3)2- Na+ -0.14 -Am(CO3)3-3 Na+ -0.23 -Am(CO3)5-6 Na+ -0.3 -Am(Edta)- Na+ 0.01 -Am(H2PO4)+2 Cl- 0.191 -Am(H2PO4)+2 ClO4- 0.39 -Am(NO3)+2 Cl- 0.191 -Am(NO3)+2 ClO4- 0.39 -Am(OH)+2 Cl- -0.04 -Am(OH)+2 ClO4- 0.39 -Am(OH)2+ Cl- -0.29 -Am(OH)2+ ClO4- 0.17 -Am(Ox)+ ClO4- 0.08 -Am(Ox)2- Na+ -0.21 -Am(Ox)3-3 Na+ -0.23 -Am(SO4)+ Cl- 0.157 -Am(SO4)+ ClO4- 0.22 -Am(SO4)2- Na+ -0.05 -Am+3 Cl- 0.23 -Am+3 ClO4- 0.49 -AmCl+2 Cl- 0.191 -AmCl+2 ClO4- 0.39 -AmCl2+ Cl- 0.129 -AmF+2 Cl- 0.191 -AmF+2 ClO4- 0.39 -AmF2+ Cl- 0.129 -AmF2+ ClO4- 0.17 -AmO2(CO3)- Na+ -0.18 -AmO2(CO3)2-3 Na+ -0.33 -AmO2(CO3)3-5 Na+ -0.53 -AmO2+ Cl- 0.09 -AmO2+2 Cl- 0.39 -B(OH)4- Na+ -0.07 -Ba+2 Cl- 0.07 -Ba+2 ClO4- 0.15 -Ba+2 NO3- -0.28 -Br- Na+ 0.05 -CO3-2 Na+ -0.08 -Ca+2 Cl- 0.14 -Ca+2 ClO4- 0.27 -Ca+2 NO3- 0.02 -Ca4Th(OH)8+4 Cl- -0.01 -Ca4Th(OH)8+4 ClO4- 0.21 -Cd(HCO3)+ Cl- 0.2 -Cd+2 Cl- 0.16 -Cd+2 NO3- 0.09 -CdCl+ Cl- 0.127 -CdCl+ ClO4- 0.25 -CdI+ Cl- 0.136 -CdI+ ClO4- 0.27 -Cit-3 Na+ -0.076 -Cl- Na+ 0.03 -Cm(CO3)2- Na+ 0.34 -Cm(CO3)3-3 Na+ 0.16 -Cm(H2PO4)+2 Cl- 0.191 -Cm(H2PO4)+2 ClO4- 0.39 -Cm(OH)+2 Cl- -0.04 -Cm(OH)+2 ClO4- 0.39 -Cm(OH)2+ Cl- -0.27 -Cm(OH)2+ ClO4- 0.17 -Cm(SO4)2- Na+ -0.05 -Cm+3 Cl- 0.23 -Cm+3 ClO4- 0.49 -CmCO3+ Cl- 0.35 -CmCl+2 Cl- 0.191 -CmCl+2 ClO4- 0.39 -CmCl2+ Cl- 0.129 -CmF+2 ClO4- 0.39 -CmF2+ ClO4- 0.17 -CmNO3+2 ClO4- 0.39 -CmSO4+ Cl- 0.157 -CmSO4+ ClO4- 0.22 -Cn- Na+ 0.07 -Co+2 Cl- 0.16 -Co+2 ClO4- 0.34 -Co+2 NO3- 0.14 -Cr+3 Cl- 0.3 -Cr+3 NO3- 0.27 -Cu+ ClO4- 0.11 -Cu+2 Cl- 0.08 -Cu+2 ClO4- 0.32 -Cu+2 NO3- 0.11 -Edta-4 Na+ 0.32 -Eu(CO3)+ Cl- 0.129 -Eu(CO3)+ ClO4- 0.17 -Eu(CO3)2- Na+ -0.14 -Eu(CO3)3-3 Na+ -0.23 -Eu(H2PO4)+2 Cl- 0.191 -Eu(H2PO4)+2 ClO4- 0.39 -Eu(NO3)+2 Cl- 0.191 -Eu(NO3)+2 ClO4- 0.39 -Eu(OH)+2 Cl- -0.04 -Eu(OH)+2 ClO4- 0.39 -Eu(OH)2+ Cl- -0.29 -Eu(OH)2+ ClO4- 0.17 -Eu(SO4)+ Cl- 0.157 -Eu(SO4)+ ClO4- 0.22 -Eu(SO4)2- Na+ -0.05 -Eu+3 Cl- 0.23 -Eu+3 ClO4- 0.49 -EuCl+2 Cl- 0.191 -EuCl+2 ClO4- 0.39 -EuCl2+ Cl- 0.129 -EuF+2 Cl- 0.191 -EuF2+ Cl- 0.129 -F- Na+ 0.02 -Fe(OH)+2 Cl- 0.186 -Fe+3 ClO4- 0.56 -Fe+3 NO3- 0.42 -H(Cit)-2 Na+ -0.04 -H(Edta)-3 Na+ -0.1 -H(Ox)- Na+ -0.07 -H(SO4)- Na+ -0.01 -H(SeO3)- Na+ 0.02 -H(SeO4)- Na+ 0 -H+ Cl- 0.12 -H+ ClO4- 0.14 -H+ NO3- 0.07 -H2(Cit)- Na+ -0.05 -H2(Edta)-2 Na+ -0.37 -H2(PO4)- Na+ -0.08 -H2(SiO4)-2 Na+ -0.1 -H3(Edta)- Na+ -0.33 -H3(SiO4)- Na+ -0.08 -H5(Edta)+ Cl- -0.23 -H5(Edta)+ ClO4- -0.23 -H5(Edta)+ NO3- -0.23 -H6(Edta)+2 Cl- -0.2 -H6(Edta)+2 ClO4- -0.2 -H6(Edta)+2 NO3- -0.2 -HCO3- Na+ 0 -HGlu- Na+ -0.07 -HIsa- Na+ -0.07 -HMoO4- Na+ -0.099 -HPO4-2 Na+ -0.15 -Hf(NO3)2+2 ClO4- 0.84 -Hf(OH)+3 ClO4- 0.57 -Hf+4 Cl- 0.89 -Hf+4 ClO4- 0.89 -Hf+4 NO3- 0.89 -HfCl+3 ClO4- 0.87 -HfCl2+2 ClO4- 0.84 -HfF+3 ClO4- 0.63 -HfF2+2 ClO4- 0.47 -HfNO3+3 ClO4- 0.91 -Hg(SeO3)2-2 Na+ 0.008 -Hg+2 Cl- 0.168 -Hg2+2 Cl- 0.054 -Ho(CO3)+ Cl- 0.129 -Ho(CO3)+ ClO4- 0.17 -Ho(CO3)2- Na+ -0.14 -Ho(CO3)3-3 Na+ -0.23 -Ho(H2PO4)+2 Cl- 0.191 -Ho(H2PO4)+2 ClO4- 0.39 -Ho(NO3)+2 Cl- 0.191 -Ho(NO3)+2 ClO4- 0.39 -Ho(OH)+2 Cl- -0.04 -Ho(OH)+2 ClO4- 0.39 -Ho(OH)2+ Cl- -0.29 -Ho(OH)2+ ClO4- 0.17 -Ho(SO4)+ Cl- 0.157 -Ho(SO4)+ ClO4- 0.22 -Ho(SO4)2- Na+ -0.05 -Ho+3 Cl- 0.23 -Ho+3 ClO4- 0.49 -HoCl+2 Cl- 0.191 -HoCl+2 ClO4- 0.39 -HoCl2+ Cl- 0.129 -HoF+2 Cl- 0.191 -HoF+2 ClO4- 0.39 -HoF2+ Cl- 0.129 -HoF2+ ClO4- 0.17 -I- Na+ 0.08 -IO3- Na+ -0.06 -K+ Cl- 0 -K+ NO3- -0.11 -Li+ Cl- 0.1 -Li+ ClO4- 0.15 -Li+ NO3- 0.08 -Mg(Cit)- Na+ 0.03 -Mg(Edta)-2 Na+ -0.01 -Mg(HEdta)- Na+ 0.11 -Mg(Ox)2-2 Na+ -0.15 -Mg+2 Cl- 0.19 -Mg+2 ClO4- 0.33 -Mg+2 NO3- 0.17 -Mn+2 Cl- 0.13 -Mo7O21(OH)3-3 Na+ -1.455 -Mo7O22(OH)2-4 Na+ -1.346 -Mo7O23(OH)-5 Na+ -1.145 -Mo7O24-6 Na+ -1.265 -MoO4-2 Na+ 0.034 -NH4+ Cl- -0.01 -NH4+ ClO4- -0.08 -NH4+ NO3- -0.06 -NO3- Na+ -0.04 -Na+ ClO4- 0.01 -Ni(CO3)2-2 Na+ 0.003 -Ni(Cit)- Na+ 0.22 -Ni(Cn)4-2 Na+ 0.185 -Ni(Cn)5-3 Na+ 0.25 -Ni(HCO3)+ Cl- 0.085 -Ni(NO3)+ Cl- 0.06 -Ni(NO3)+ ClO4- 0.44 -Ni(OH)+ Cl- -0.01 -Ni(OH)+ ClO4- 0.14 -Ni(OH)3- Na+ 0.88 -Ni(SO4)2-2 Na+ -0.263 -Ni(Scn)+ Cl- 0.11 -Ni(Scn)+ ClO4- 0.31 -Ni(Scn)3- Na+ 0.66 -Ni+2 Cl- 0.17 -Ni+2 ClO4- 0.37 -Ni+2 NO3- 0.182 -Ni4(OH)4+4 ClO4- 1.08 -NiCl+ Cl- 0.1 -NiCl+ ClO4- 0.34 -NiF+ Cl- 0.065 -NiF+ ClO4- 0.34 -NiHS+ ClO4- -0.85 -Np(CO3)(OH)3- Na+ -0.11 -Np(CO3)+ Cl- 0.129 -Np(CO3)+ ClO4- 0.17 -Np(CO3)2- Na+ -0.14 -Np(CO3)3-3 Na+ -0.23 -Np(CO3)4-4 Na+ -0.09 -Np(CO3)5-6 Na+ 0 -Np(NO3)+3 ClO4- 0.71 -Np(OH)+2 Cl- -0.04 -Np(OH)+2 ClO4- 0.39 -Np(OH)+3 Cl- 0.2 -Np(OH)+3 ClO4- 0.5 -Np(OH)2+ Cl- -0.29 -Np(OH)2+ ClO4- 0.17 -Np(OH)2+2 Cl- 0.1 -Np(OH)3+ Cl- 0.05 -Np(OH)4(CO3)-2 Na+ -0.13 -Np(SO4)+ Cl- 0.157 -Np(SO4)+ ClO4- 0.22 -Np(SO4)+2 Cl- 0.232 -Np(SO4)+2 ClO4- 0.48 -Np(SO4)2- Na+ -0.05 -Np+3 Cl- 0.23 -Np+3 ClO4- 0.49 -Np+4 Cl- 0.4 -Np+4 ClO4- 0.84 -NpCl+3 ClO4- 0.81 -NpF+3 ClO4- 0.58 -NpF2+2 Cl- 0.186 -NpF2+2 ClO4- 0.38 -NpF3+ Cl- 0.1 -NpI+3 ClO4- 0.77 -NpO2(CO3)- Na+ -0.18 -NpO2(CO3)2-2 Na+ -0.02 -NpO2(CO3)2-3 Na+ -0.33 -NpO2(CO3)2OH-4 Na+ -0.4 -NpO2(CO3)3-4 Na+ -0.4 -NpO2(CO3)3-5 Na+ -0.53 -NpO2(Cit)-2 Na+ -0.06 -NpO2(Edta)-3 Na+ 0.2 -NpO2(HEdta)-2 Na+ 0.07 -NpO2(HPO4)2-2 Na+ -0.1 -NpO2(NO3)+ Cl- 0.22 -NpO2(NO3)+ ClO4- 0.33 -NpO2(OH)+ Cl- -0.003 -NpO2(OH)+ ClO4- -0.06 -NpO2(OH)2- Na+ -0.01 -NpO2(Ox)- Na+ -0.4 -NpO2(Ox)2-3 Na+ -0.3 -NpO2(SO4)- Na+ -0.74 -NpO2(SO4)2-2 Na+ -0.12 -NpO2+ Cl- 0.09 -NpO2+ ClO4- 0.25 -NpO2+2 Cl- 0.223 -NpO2+2 ClO4- 0.46 -NpO2Cl+ Cl- 0.318 -NpO2Cl+ ClO4- 0.5 -NpO2F+ Cl- 0.197 -NpO2F+ ClO4- 0.29 -OH- Na+ 0.04 -Ox-2 Na+ -0.08 -PO4-3 Na+ -0.25 -Pa+4 Cl- 0.3 -PaO(OH)+2 Cl- 0.13 -Pb(OH)3- Na+ 0.02 -Pb(SO4)2-2 Na+ -0.52 -Pb+2 Cl- 0.081 -Pb+2 ClO4- 0.15 -Pb+2 NO3- -0.2 -PbF+ Cl- 0.14 -Pd(SO4)2-2 Na+ -0.12 -Pd+2 Cl- 0.16 -PdBr+ Cl- 0.175 -PdBr3- Na+ 0 -PdBr4-2 Na+ 0.1 -PdCl+ Cl- 0.175 -PdCl3- Na+ 0 -PdCl4-2 Na+ 0.1 -Pu(CO3)+ Cl- 0.129 -Pu(CO3)+ ClO4- 0.17 -Pu(CO3)2- Na+ -0.14 -Pu(CO3)3-3 Na+ -0.23 -Pu(CO3)4-4 Na+ -0.09 -Pu(CO3)5-6 Na+ 0 -Pu(NO3)+2 Cl- 0.191 -Pu(NO3)+2 ClO4- 0.39 -Pu(NO3)+3 ClO4- 0.59 -Pu(OH)+2 Cl- -0.04 -Pu(OH)+2 ClO4- 0.39 -Pu(OH)+3 Cl- 0.2 -Pu(OH)+3 ClO4- 0.5 -Pu(OH)2+ Cl- -0.29 -Pu(OH)2+ ClO4- 0.17 -Pu(OH)2+2 Cl- 0.1 -Pu(OH)3+ Cl- 0.05 -Pu(SO4)+ Cl- 0.157 -Pu(SO4)+ ClO4- 0.22 -Pu(SO4)+2 Cl- 0.232 -Pu(SO4)+2 ClO4- 0.36 -Pu(SO4)2- Na+ -0.05 -Pu+3 Cl- 0.23 -Pu+3 ClO4- 0.49 -Pu+4 Cl- 0.37 -Pu+4 ClO4- 0.82 -PuBr+3 Cl- 0.1 -PuBr+3 ClO4- 0.58 -PuCl+3 Cl- 0.1 -PuCl+3 ClO4- 0.85 -PuF+3 Cl- 0.1 -PuF+3 ClO4- 0.56 -PuF2+2 Cl- 0.177 -PuF2+2 ClO4- 0.36 -PuF3+ Cl- 0.1 -PuI+2 Cl- 0.191 -PuI+2 ClO4- 0.39 -PuI+3 Cl- 0.1 -PuO2(CO3)2-2 Na+ -0.7 -PuO2(CO3)3-4 Na+ -0.2 -PuO2(CO3)3-5 Na+ -0.53 -PuO2(OH)+ Cl- -0.003 -PuO2(SO4)- Na+ -0.74 -PuO2(SO4)2-2 Na+ -0.12 -PuO2+ Cl- 0.129 -PuO2+ ClO4- 0.24 -PuO2+2 Cl- 0.223 -PuO2+2 ClO4- 0.46 -PuO2CO3- Na+ -0.18 -PuO2Cl+ Cl- 0.318 -PuO2Cl+ ClO4- 0.5 -PuO2F+ Cl- 0.197 -PuO2F+ ClO4- 0.29 -PuO2F3- Na+ 0 -PuO2NO3+ Cl- 0.22 -PuO2NO3+ ClO4- 0.33 -SO3-2 Na+ -0.08 -SO4-2 Na+ -0.12 -Scn- Na+ 0.05 -SeO3-2 Na+ -0.08 -SeO4-2 Na+ -0.12 -Si2O2(OH)5- Na+ -0.08 -Si2O3(OH)4-2 Na+ -0.15 -Si3O5(OH)5-3 Na+ -0.25 -Si3O6(OH)3-3 Na+ -0.25 -Si4O8(OH)4-4 Na+ -0.26 -Sm(CO3)+ Cl- 0.129 -Sm(CO3)+ ClO4- 0.17 -Sm(CO3)2- Na+ -0.14 -Sm(CO3)3-3 Na+ -0.23 -Sm(H2PO4)+2 Cl- 0.191 -Sm(H2PO4)+2 ClO4- 0.39 -Sm(NO3)+2 Cl- 0.191 -Sm(NO3)+2 ClO4- 0.39 -Sm(OH)+2 Cl- -0.04 -Sm(OH)+2 ClO4- 0.39 -Sm(OH)2+ Cl- -0.29 -Sm(OH)2+ ClO4- 0.17 -Sm(SO4)+ Cl- 0.157 -Sm(SO4)+ ClO4- 0.22 -Sm(SO4)2- Na+ -0.05 -Sm+3 Cl- 0.23 -Sm+3 ClO4- 0.49 -SmCl+2 Cl- 0.191 -SmCl+2 ClO4- 0.39 -SmF+2 Cl- 0.191 -SmF+2 ClO4- 0.39 -Sn(OH)+ ClO4- -0.07 -Sn(OH)3- Na+ 0.22 -Sn+2 Cl- 0.14 -Sn+2 ClO4- 0.19 -Sn+4 ClO4- 0.7 -Sn3(OH)4+2 ClO4- -0.02 -SnBr+ ClO4- 0.17 -SnBr3- Na+ 0.16 -SnCl+ ClO4- 0.08 -SnCl3- Na+ 0.04 -SnF+ ClO4- 0.14 -Th(CO3)5-6 Na+ -0.3 -Th(H2PO4)+3 ClO4- 0.5 -Th(H2PO4)2+2 ClO4- 0.4 -Th(H3PO4)(H2PO4)+3 ClO4- 0.5 -Th(H3PO4)+4 ClO4- 0.7 -Th(NO3)+3 ClO4- 0.56 -Th(NO3)+3 NO3- 0.56 -Th(NO3)2+2 ClO4- 0.43 -Th(NO3)2+2 NO3- 0.43 -Th(OH)(CO3)4-5 Na+ -0.22 -Th(OH)+3 Cl- 0.19 -Th(OH)+3 ClO4- 0.48 -Th(OH)+3 NO3- 0.2 -Th(OH)2(CO3)2-2 Na+ -0.1 -Th(OH)2+2 Cl- 0.13 -Th(OH)2+2 ClO4- 0.33 -Th(OH)2+2 NO3- 0.1 -Th(OH)3(CO3)- Na+ -0.05 -Th(OH)3+ Cl- 0.06 -Th(OH)3+ ClO4- 0.15 -Th(OH)3+ NO3- 0.05 -Th(OH)4(CO3)-2 Na+ -0.1 -Th(SO4)+2 Cl- 0.14 -Th(SO4)+2 ClO4- 0.3 -Th(SO4)3-2 Na+ -0.091 -Th+4 Cl- 0.7 -Th+4 ClO4- 0.7 -Th+4 NO3- 0.7 -Th2(OH)2+6 Cl- 0.4 -Th2(OH)2+6 ClO4- 1.22 -Th2(OH)2+6 NO3- 0.69 -Th2(OH)3+5 Cl- 0.29 -Th2(OH)3+5 ClO4- 0.91 -Th2(OH)3+5 NO3- 0.69 -Th4(OH)12+4 Cl- 0.25 -Th4(OH)12+4 ClO4- 0.56 -Th4(OH)12+4 NO3- 0.42 -Th4(OH)8+8 Cl- 0.7 -Th4(OH)8+8 ClO4- 1.69 -Th4(OH)8+8 NO3- 1.59 -Th6(OH)14+10 Cl- 0.83 -Th6(OH)14+10 ClO4- 2.2 -Th6(OH)14+10 NO3- 2.9 -Th6(OH)15+9 Cl- 0.72 -Th6(OH)15+9 ClO4- 1.85 -Th6(OH)15+9 NO3- 2.2 -ThCl+3 Cl- 0.62 -ThCl+3 ClO4- 0.62 -ThF+3 ClO4- 0.48 -ThF+3 NO3- 0.25 -ThF2+2 ClO4- 0.3 -ThF2+2 NO3- 0.15 -ThF3+ ClO4- 0.1 -ThF3+ NO3- 0 -U(CO3)4-4 Na+ -0.09 -U(CO3)5-6 Na+ -0.3 -U(NO3)+3 ClO4- 0.62 -U(NO3)2+2 Cl- 0.236 -U(NO3)2+2 ClO4- 0.49 -U(OH)+3 Cl- 0.2 -U(OH)+3 ClO4- 0.48 -U(OH)2+2 Cl- 0.1 -U(OH)3+ Cl- 0.05 -U(SO4)+2 Cl- 0.149 -U(SO4)+2 ClO4- 0.3 -U+3 Cl- 0.23 -U+3 ClO4- 0.49 -U+4 Cl- 0.36 -U+4 ClO4- 0.76 -UBr+3 ClO4- 0.52 -UCl+3 Cl- 0.1 -UCl+3 ClO4- 0.5 -UF+3 Cl- 0.1 -UF+3 ClO4- 0.48 -UF2+2 Cl- 0.149 -UF2+2 ClO4- 0.3 -UF3+ Cl- 0.1 -UF3+ ClO4- 0.1 -UI+3 ClO4- 0.55 -UI+3 NO3- 0.56 -UO2(CO3)2-2 Na+ -0.02 -UO2(CO3)3-4 Na+ -0.01 -UO2(CO3)3-5 Na+ -0.62 -UO2(Cit)- Na+ -0.11 -UO2(NO3)+ Cl- 0.22 -UO2(NO3)+ ClO4- 0.33 -UO2(OH)+ Cl- -0.003 -UO2(OH)+ ClO4- -0.06 -UO2(OH)+ NO3- 0.51 -UO2(OH)3- Na+ -0.09 -UO2(Ox)2-2 Na+ -0.18 -UO2(Ox)3-4 Na+ -0.01 -UO2(SO4)2-2 Na+ -0.12 -UO2+ Cl- 0.18 -UO2+ ClO4- 0.26 -UO2+2 Cl- 0.46 -UO2+2 ClO4- 0.46 -UO2+2 NO3- 0.46 -UO2Br+ Cl- 0.169 -UO2Br+ ClO4- 0.24 -UO2Cl+ Cl- 0.22 -UO2Cl+ ClO4- 0.33 -UO2F+ Cl- 0.04 -UO2F+ ClO4- 0.28 -UO2F3- Na+ -0.14 -UO2F4-2 Na+ -0.3 -Zn+2 Cl- 0.163 -Zn+2 ClO4- 0.33 -Zn+2 NO3- 0.16 -Zr(CO3)4-4 Na+ -0.09 -Zr(NO3)2+2 ClO4- 0.84 -Zr(OH)+3 ClO4- 0.57 -Zr(OH)2+2 ClO4- 0.62 -Zr(OH)6-2 Na+ -0.1 -Zr+4 Cl- 0.89 -Zr+4 ClO4- 0.89 -Zr+4 NO3- 0.89 -Zr4(OH)15+ ClO4- 0.09 -ZrCl+3 ClO4- 0.87 -ZrCl2+2 ClO4- 0.84 -ZrF+3 ClO4- 0.63 -ZrF2+2 ClO4- 0.47 -ZrF5- Na+ -0.14 -ZrF6-2 Na+ -0.15 -ZrNO3+3 ClO4- 0.88 - +(NpO2)2(OH)2+2 Cl- -0.248 +(NpO2)2(OH)2+2 ClO4- 0.570 +(NpO2)2CO3(OH)3- Na+ 0.000 +(NpO2)3(CO3)6-6 Na+ -0.460 +(NpO2)3(OH)5+ Cl- -0.226 +(NpO2)3(OH)5+ ClO4- 0.450 +(PuO2)2(OH)2+2 Cl- -0.248 +(PuO2)3(CO3)6-6 Na+ -0.460 +(UO2)2(Cit)(OH)2- Na+ 0.600 +(UO2)2(Cit)2(OH)2-4 Na+ 0.560 +(UO2)2(Cit)2(OH)-3 Na+ 0.700 +(UO2)2(Cit)2-2 Na+ -0.110 +(UO2)2(CO3)(OH)3- Na+ 0.000 +(UO2)2(NpO2)(CO3)6-6 Na+ 0.090 +(UO2)2(OH)2+2 Cl- 0.690 +(UO2)2(OH)2+2 ClO4- 0.570 +(UO2)2(OH)2+2 NO3- 0.490 +(UO2)3(CO3)6-6 Na+ 0.370 +(UO2)3(OH)4+2 Cl- 0.500 +(UO2)3(OH)4+2 ClO4- 0.890 +(UO2)3(OH)4+2 NO3- 0.720 +(UO2)3(OH)5+ Cl- 0.810 +(UO2)3(OH)5+ ClO4- 0.450 +(UO2)3(OH)5+ NO3- 0.410 +Ag(SeO3)- Na+ -0.024 +Ag+ Cl- 0.031 +Al(OH)+2 Cl- 0.090 +Al(OH)2+ Cl- 0.090 +Al+3 Cl- 0.330 +Am(CO3)+ Cl- 0.210 +Am(CO3)+ ClO4- 0.210 +Am(CO3)2- Na+ 0.060 +Am(CO3)3-3 Na+ 0.080 +Am(CO3)5-6 Na+ -0.300 +Am(Edta)- Na+ 0.010 +Am(H2PO4)+2 Cl- 0.191 +Am(H2PO4)+2 ClO4- 0.390 +Am(NO3)+2 ClO4- 0.390 +Am(OH)+2 Cl- -0.040 +Am(OH)+2 ClO4- 0.390 +Am(OH)2+ Cl- -0.290 +Am(OH)2+ ClO4- 0.170 +Am(Ox)+ ClO4- 0.080 +Am(Ox)2- Na+ -0.210 +Am(Ox)3-3 Na+ -0.230 +Am(SO4)+ Cl- 0.157 +Am(SO4)+ ClO4- 0.220 +Am(SO4)2- Na+ -0.050 +Am+3 Cl- 0.230 +Am+3 ClO4- 0.490 +AmCl+2 Cl- 0.191 +AmCl+2 ClO4- 0.390 +AmCl2+ Cl- 0.129 +AmF+2 Cl- 0.191 +AmF+2 ClO4- 0.390 +AmF2+ Cl- 0.129 +AmF2+ ClO4- 0.170 +AmO2(CO3)- Na+ -0.180 +AmO2(CO3)2-3 Na+ -0.330 +AmO2(CO3)3-5 Na+ -0.530 +AmO2+ Cl- 0.090 +AmO2+2 Cl- 0.390 +B(OH)4- Na+ -0.070 +Ba+2 Cl- 0.070 +Ba+2 ClO4- 0.150 +Ba+2 NO3- -0.280 +Be(OH)+ ClO4- 0.220 +Be(OH)3- Na+ 0.020 +Be(OH)4-2 Na+ 0.030 +Be+2 Cl- 0.100 +Be+2 ClO4- 0.300 +Be+2 NO3- 0.160 +Be2(OH)+3 Cl- 0.300 +Be2(OH)+3 ClO4- 0.500 +Be2(OH)+3 NO3- 0.270 +Be3(OH)(CO3)+3 ClO4- 0.510 +Be3(OH)3+3 Cl- 0.300 +Be3(OH)3+3 ClO4- 0.510 +Be3(OH)3+3 NO3- 0.290 +Be5(OH)4(CO3)+4 ClO4- 0.800 +Be5(OH)6+4 ClO4- 0.800 +Be6(OH)5(CO3)2+3 Cl- 0.510 +Be6(OH)8+4 ClO4- 0.600 +Be6(OH)8+4 NO3- 0.600 +BeCl+ Cl- 0.090 +Br- Na+ 0.050 +Ca(Am(OH)3)+2 Cl- 0.050 +Ca(Cm(OH)3)+2 Cl- 0.050 +Ca(NpO2(OH)2)+ Cl- -0.070 +Ca+2 Cl- 0.140 +Ca+2 ClO4- 0.270 +Ca+2 NO3- 0.020 +Ca2(Am(OH)4)+3 Cl- 0.290 +Ca2(Cm(OH)4)+3 Cl- 0.290 +Ca3(Am(OH)6)+3 Cl- 0.000 +Ca3(Cm(OH)6)+3 Cl- 0.000 +Ca3(NpO2(OH)5)+2 Cl- -0.200 +Ca4Pu(OH)8+4 Cl- 0.120 +Ca4Th(OH)8+4 Cl- -0.010 +Ca4Th(OH)8+4 ClO4- 0.210 +CaUO2(CO3)3-2 Na+ -0.020 +Cd(HCO3)+ Cl- 0.200 +Cd+2 Cl- 0.160 +Cd+2 NO3- 0.090 +CdCl+ Cl- 0.127 +CdCl+ ClO4- 0.250 +CdI+ Cl- 0.136 +CdI+ ClO4- 0.270 +Cit-3 Na+ -0.076 +Cl- Na+ 0.030 +Cm(CO3)+ Cl- 0.210 +Cm(CO3)+ ClO4- 0.210 +Cm(CO3)2- Na+ 0.060 +Cm(CO3)3-3 Na+ 0.080 +Cm(H2PO4)+2 Cl- 0.191 +Cm(H2PO4)+2 ClO4- 0.390 +Cm(NO3)+2 ClO4- 0.390 +Cm(OH)+2 Cl- -0.040 +Cm(OH)+2 ClO4- 0.390 +Cm(OH)2+ Cl- -0.270 +Cm(OH)2+ ClO4- 0.170 +Cm(SO4)+ Cl- 0.157 +Cm(SO4)+ ClO4- 0.220 +Cm(SO4)2- Na+ -0.050 +Cm+3 Cl- 0.230 +Cm+3 ClO4- 0.490 +CmCl+2 Cl- 0.191 +CmCl+2 ClO4- 0.390 +CmCl2+ Cl- 0.129 +CmF+2 ClO4- 0.390 +CmF2+ ClO4- 0.170 +Co+2 Cl- 0.160 +Co+2 ClO4- 0.340 +Co+2 NO3- 0.140 +CO3-2 Na+ -0.080 +Cr+3 Cl- 0.300 +Cr+3 NO3- 0.270 +Cu(OH)+ ClO4- -0.130 +Cu(OH)4-2 Na+ 0.190 +Cu+ ClO4- 0.110 +Cu+2 Cl- 0.080 +Cu+2 ClO4- 0.320 +Cu+2 NO3- 0.110 +Cu2(OH)+3 ClO4- 0.470 +Cu2(OH)2+2 ClO4- 0.330 +CuCl+ ClO4- 0.310 +CuCl2- Na+ 0.070 +CuCl3- Na+ 0.000 +CuCl3-2 Na+ 0.140 +CuCl4-2 Na+ -0.050 +Edta-4 Na+ 0.320 +Eu(CO3)+ Cl- 0.129 +Eu(CO3)+ ClO4- 0.170 +Eu(CO3)2- Na+ -0.140 +Eu(CO3)3-3 Na+ -0.230 +Eu(H2PO4)+2 Cl- 0.191 +Eu(H2PO4)+2 ClO4- 0.390 +Eu(NO3)+2 Cl- 0.191 +Eu(NO3)+2 ClO4- 0.390 +Eu(OH)+2 Cl- -0.040 +Eu(OH)+2 ClO4- 0.390 +Eu(OH)2+ Cl- -0.290 +Eu(OH)2+ ClO4- 0.170 +Eu(SO4)+ Cl- 0.157 +Eu(SO4)+ ClO4- 0.220 +Eu(SO4)2- Na+ -0.050 +Eu+3 Cl- 0.230 +Eu+3 ClO4- 0.490 +EuCl+2 Cl- 0.191 +EuCl+2 ClO4- 0.390 +EuCl2+ Cl- 0.129 +EuF+2 Cl- 0.191 +EuF2+ Cl- 0.129 +F- Na+ 0.020 +Fe(OH)+2 Cl- 0.186 +Fe(OH)+2 ClO4- 0.460 +Fe(OH)2+ ClO4- 0.370 +Fe+2 Cl- 0.170 +Fe+2 ClO4- 0.370 +Fe+3 Cl- 0.760 +Fe+3 ClO4- 0.730 +Fe+3 NO3- 0.420 +Fe2(OH)2+4 ClO4- 1.040 +FeCl+ Cl- 0.160 +FeCl+2 Cl- 0.640 +FeCl+2 ClO4- 0.630 +FeCl2+ ClO4- 0.520 +FeF+ ClO4- 0.340 +H(Cit)-2 Na+ -0.040 +H(Edta)-3 Na+ -0.100 +H(Ox)- Na+ -0.070 +H(SeO3)- Na+ 0.020 +H(SeO4)- Na+ 0.000 +H(SO4)- Na+ -0.010 +H+ Cl- 0.120 +H+ ClO4- 0.140 +H+ NO3- 0.070 +H2(Cit)- Na+ -0.050 +H2(Edta)-2 Na+ -0.370 +H2(PO4)- Na+ -0.080 +H2(SiO4)-2 Na+ -0.100 +H3(Edta)- Na+ -0.330 +H3(SiO4)- Na+ -0.080 +H5(Edta)+ Cl- -0.230 +H5(Edta)+ ClO4- -0.230 +H5(Edta)+ NO3- -0.230 +H6(Edta)+2 Cl- -0.200 +H6(Edta)+2 ClO4- -0.200 +H6(Edta)+2 NO3- -0.200 +HCO3- Na+ 0.000 +Hf(NO3)2+2 ClO4- 0.840 +Hf(OH)+3 ClO4- 0.570 +Hf+4 Cl- 0.890 +Hf+4 ClO4- 0.890 +Hf+4 NO3- 0.890 +HfCl+3 ClO4- 0.870 +HfCl2+2 ClO4- 0.840 +HfF+3 ClO4- 0.630 +HfF2+2 ClO4- 0.470 +HfNO3+3 ClO4- 0.910 +Hg(OH)+ ClO4- 0.060 +Hg+2 ClO4- 0.340 +Hg+2 NO3- -0.100 +Hg2+2 ClO4- 0.090 +Hg2+2 NO3- -0.200 +HgCl+ ClO4- 0.190 +HgCl3- Na+ 0.050 +HgCl4-2 Na+ 0.080 +HGlu- Na+ -0.070 +HIsa- Na+ -0.070 +HMoO4- Na+ -0.099 +Ho(CO3)+ Cl- 0.129 +Ho(CO3)+ ClO4- 0.170 +Ho(CO3)2- Na+ -0.140 +Ho(CO3)3-3 Na+ -0.230 +Ho(H2PO4)+2 Cl- 0.191 +Ho(H2PO4)+2 ClO4- 0.390 +Ho(NO3)+2 Cl- 0.191 +Ho(NO3)+2 ClO4- 0.390 +Ho(OH)+2 Cl- -0.040 +Ho(OH)+2 ClO4- 0.390 +Ho(OH)2+ Cl- -0.290 +Ho(OH)2+ ClO4- 0.170 +Ho(SO4)+ Cl- 0.157 +Ho(SO4)+ ClO4- 0.220 +Ho(SO4)2- Na+ -0.050 +Ho+3 Cl- 0.230 +Ho+3 ClO4- 0.490 +HoCl+2 Cl- 0.191 +HoCl+2 ClO4- 0.390 +HoCl2+ Cl- 0.129 +HoF+2 Cl- 0.191 +HoF+2 ClO4- 0.390 +HoF2+ Cl- 0.129 +HoF2+ ClO4- 0.170 +HPO4-2 Na+ -0.150 +I- Na+ 0.080 +IO3- Na+ -0.060 +K+ Cl- 0.000 +K+ NO3- -0.110 +Li+ Cl- 0.100 +Li+ ClO4- 0.150 +Li+ NO3- 0.080 +Mg(Cit)- Na+ 0.030 +Mg(Edta)-2 Na+ -0.010 +Mg(HEdta)- Na+ 0.110 +Mg(Ox)2-2 Na+ -0.150 +Mg+2 Cl- 0.190 +Mg+2 ClO4- 0.330 +Mg+2 NO3- 0.170 +MgUO2(CO3)3-2 Na+ -0.020 +Mn+2 Cl- 0.130 +Mo7O21(OH)3-3 Na+ -1.455 +Mo7O22(OH)2-4 Na+ -1.346 +Mo7O23(OH)-5 Na+ -1.145 +Mo7O24-6 Na+ -1.265 +MoO4-2 Na+ 0.034 +Na+ ClO4- 0.010 +NH4+ Cl- -0.010 +NH4+ ClO4- -0.080 +NH4+ NO3- -0.060 +Ni(Cit)- Na+ 0.220 +Ni(CO3)2-2 Na+ 0.003 +Ni(HCO3)+ Cl- 0.085 +Ni(NO3)+ Cl- 0.060 +Ni(NO3)+ ClO4- 0.440 +Ni(OH)+ Cl- -0.010 +Ni(OH)+ ClO4- 0.140 +Ni(SO4)2-2 Na+ -0.263 +Ni+2 Cl- 0.170 +Ni+2 ClO4- 0.370 +Ni+2 NO3- 0.182 +Ni4(OH)4+4 ClO4- 1.080 +NiCl+ Cl- 0.100 +NiCl+ ClO4- 0.470 +NiF+ Cl- 0.065 +NiF+ ClO4- 0.340 +NiHS+ ClO4- -0.850 +NO3- Na+ -0.040 +Np(CO3)+ Cl- 0.129 +Np(CO3)+ ClO4- 0.170 +Np(CO3)2- Na+ -0.140 +Np(CO3)3-3 Na+ -0.230 +Np(CO3)4-4 Na+ -0.090 +Np(CO3)5-6 Na+ 0.000 +Np(NO3)+3 ClO4- 0.710 +Np(OH)+2 Cl- -0.040 +Np(OH)+2 ClO4- 0.390 +Np(OH)+3 Cl- 0.200 +Np(OH)+3 ClO4- 0.500 +Np(OH)2+ Cl- -0.290 +Np(OH)2+ ClO4- 0.170 +Np(OH)2+2 Cl- 0.100 +Np(OH)3+ Cl- 0.050 +Np(SO4)+ Cl- 0.157 +Np(SO4)+ ClO4- 0.220 +Np(SO4)+2 Cl- 0.232 +Np(SO4)+2 ClO4- 0.480 +Np(SO4)2- Na+ -0.050 +Np+3 Cl- 0.230 +Np+3 ClO4- 0.490 +Np+4 Cl- 0.400 +Np+4 ClO4- 0.840 +NpCl+3 ClO4- 0.810 +NpF+3 ClO4- 0.580 +NpF2+2 Cl- 0.186 +NpF2+2 ClO4- 0.380 +NpF3+ Cl- 0.100 +NpI+3 ClO4- 0.770 +NpO2(Cit)-2 Na+ -0.060 +NpO2(CO3)- Na+ -0.180 +NpO2(CO3)2-2 Na+ -0.020 +NpO2(CO3)2-3 Na+ -0.330 +NpO2(CO3)2OH-4 Na+ -0.400 +NpO2(CO3)3-4 Na+ -0.400 +NpO2(CO3)3-5 Na+ -0.530 +NpO2(Edta)-3 Na+ 0.200 +NpO2(HEdta)-2 Na+ 0.070 +NpO2(HPO4)- Na+ -0.050 +NpO2(HPO4)2-2 Na+ -0.100 +NpO2(NO3)+ Cl- 0.220 +NpO2(NO3)+ ClO4- 0.330 +NpO2(OH)+ Cl- -0.003 +NpO2(OH)+ ClO4- -0.060 +NpO2(OH)2- Na+ -0.010 +NpO2(OH)3- Na+ -0.200 +NpO2(OH)4-2 Na+ -0.120 +NpO2(Ox)- Na+ -0.400 +NpO2(Ox)2-3 Na+ -0.300 +NpO2(SO4)- Na+ 0.070 +NpO2(SO4)2-2 Na+ -0.120 +NpO2+ Cl- 0.090 +NpO2+ ClO4- 0.250 +NpO2+2 Cl- 0.223 +NpO2+2 ClO4- 0.460 +NpO2Cl+ Cl- 0.318 +NpO2Cl+ ClO4- 0.500 +NpO2F+ Cl- 0.197 +NpO2F+ ClO4- 0.290 +OH- Na+ 0.040 +Ox-2 Na+ -0.080 +Pa+4 Cl- 0.300 +PaO(OH)+2 Cl- 0.130 +Pb(OH)3- Na+ 0.020 +Pb(SO4)2-2 Na+ -0.520 +Pb+2 Cl- 0.081 +Pb+2 ClO4- 0.150 +Pb+2 NO3- -0.200 +PbF+ Cl- 0.140 +Pd(OH)3- Na+ 0.110 +Pd(SO4)2-2 Na+ -0.120 +Pd+2 Cl- 0.160 +Pd+2 ClO4- 0.220 +PdBr+ Cl- 0.175 +PdBr3- Na+ 0.000 +PdBr4-2 Na+ 0.100 +PdCl+ Cl- 0.175 +PdCl+ ClO4- 0.250 +PdCl3- Na+ 0.030 +PdCl3(OH)-2 Na+ -0.044 +PdCl4-2 Na+ -0.044 +PO4-3 Na+ -0.250 +Pu(CO3)+ Cl- 0.129 +Pu(CO3)+ ClO4- 0.170 +Pu(CO3)2- Na+ -0.140 +Pu(CO3)3-3 Na+ -0.230 +Pu(CO3)4-4 Na+ -0.090 +Pu(CO3)5-6 Na+ 0.000 +Pu(NO3)+2 Cl- 0.191 +Pu(NO3)+2 ClO4- 0.390 +Pu(NO3)+3 ClO4- 0.590 +Pu(OH)+2 Cl- -0.040 +Pu(OH)+2 ClO4- 0.390 +Pu(OH)+3 Cl- 0.200 +Pu(OH)+3 ClO4- 0.500 +Pu(OH)2+ Cl- -0.290 +Pu(OH)2+ ClO4- 0.170 +Pu(OH)2+2 Cl- 0.100 +Pu(OH)3+ Cl- 0.050 +Pu(SO4)+ Cl- 0.157 +Pu(SO4)+ ClO4- 0.220 +Pu(SO4)+2 Cl- 0.232 +Pu(SO4)+2 ClO4- 0.360 +Pu(SO4)2- Na+ -0.050 +Pu+3 Cl- 0.230 +Pu+3 ClO4- 0.490 +Pu+4 ClO4- 0.820 +PuBr+3 Cl- 0.100 +PuBr+3 ClO4- 0.580 +PuCl+3 Cl- 0.100 +PuCl+3 ClO4- 0.850 +PuF+3 Cl- 0.100 +PuF+3 ClO4- 0.560 +PuF2+2 Cl- 0.177 +PuF2+2 ClO4- 0.360 +PuF3+ Cl- 0.100 +PuI+2 Cl- 0.191 +PuI+2 ClO4- 0.390 +PuI+3 Cl- 0.100 +PuO2(CO3)- Na+ -0.180 +PuO2(CO3)2-2 Na+ -0.700 +PuO2(CO3)3-4 Na+ -0.200 +PuO2(CO3)3-5 Na+ -0.530 +PuO2(OH)+ Cl- -0.003 +PuO2(SO4)- Na+ -0.070 +PuO2(SO4)2-2 Na+ -0.120 +PuO2+ Cl- 0.129 +PuO2+ ClO4- 0.240 +PuO2+2 Cl- 0.223 +PuO2+2 ClO4- 0.460 +PuO2Cl+ Cl- 0.318 +PuO2Cl+ ClO4- 0.500 +PuO2F+ Cl- 0.197 +PuO2F+ ClO4- 0.290 +PuO2F3- Na+ 0.000 +PuO2NO3+ Cl- 0.220 +PuO2NO3+ ClO4- 0.330 +SeO3-2 Na+ -0.080 +SeO4-2 Na+ -0.120 +Si2O2(OH)5- Na+ -0.080 +Si2O3(OH)4-2 Na+ -0.150 +Si3O5(OH)5-3 Na+ -0.250 +Si3O6(OH)3-3 Na+ -0.250 +Si4O8(OH)4-4 Na+ -0.260 +Sm(CO3)+ Cl- 0.129 +Sm(CO3)+ ClO4- 0.170 +Sm(CO3)2- Na+ -0.140 +Sm(CO3)3-3 Na+ -0.230 +Sm(H2PO4)+2 Cl- 0.191 +Sm(H2PO4)+2 ClO4- 0.390 +Sm(NO3)+2 Cl- 0.191 +Sm(NO3)+2 ClO4- 0.390 +Sm(OH)+2 Cl- -0.040 +Sm(OH)+2 ClO4- 0.390 +Sm(OH)2+ Cl- -0.290 +Sm(OH)2+ ClO4- 0.170 +Sm(SO4)+ Cl- 0.157 +Sm(SO4)+ ClO4- 0.220 +Sm(SO4)2- Na+ -0.050 +Sm+3 Cl- 0.230 +Sm+3 ClO4- 0.490 +SmCl+2 Cl- 0.191 +SmCl+2 ClO4- 0.390 +SmF+2 Cl- 0.191 +SmF+2 ClO4- 0.390 +Sn(OH)+ ClO4- -0.070 +Sn(OH)3- Na+ 0.220 +Sn+2 Cl- 0.140 +Sn+2 ClO4- 0.190 +Sn+4 ClO4- 0.700 +Sn3(OH)4+2 ClO4- -0.020 +SnBr+ ClO4- 0.150 +SnBr3- Na+ 0.160 +SnCl+ ClO4- 0.080 +SnCl3- Na+ 0.040 +SnF+ ClO4- 0.140 +SO3-2 Na+ -0.080 +SO4-2 Na+ -0.120 +Tc2O2(OH)2+2 Cl- -0.430 +TcO(OH)3- Na+ -0.080 +Th(CO3)5-6 Na+ -0.300 +Th(H2PO4)+3 ClO4- 0.500 +Th(H2PO4)2+2 ClO4- 0.400 +Th(H3PO4)(H2PO4)+3 ClO4- 0.500 +Th(H3PO4)+4 ClO4- 0.700 +Th(NO3)+3 ClO4- 0.560 +Th(NO3)+3 NO3- 0.560 +Th(NO3)2+2 ClO4- 0.430 +Th(NO3)2+2 NO3- 0.430 +Th(OH)(CO3)4-5 Na+ -0.220 +Th(OH)+3 Cl- 0.190 +Th(OH)+3 ClO4- 0.480 +Th(OH)+3 NO3- 0.200 +Th(OH)2(CO3)2-2 Na+ -0.100 +Th(OH)2+2 Cl- 0.130 +Th(OH)2+2 ClO4- 0.330 +Th(OH)2+2 NO3- 0.100 +Th(OH)3(CO3)- Na+ -0.050 +Th(OH)3+ Cl- 0.060 +Th(OH)3+ ClO4- 0.150 +Th(OH)3+ NO3- 0.050 +Th(OH)4(CO3)-2 Na+ -0.100 +Th(SO4)+2 Cl- 0.140 +Th(SO4)+2 ClO4- 0.300 +Th(SO4)3-2 Na+ -0.091 +Th+4 Cl- 0.250 +Th+4 ClO4- 0.700 +Th+4 NO3- 0.310 +Th2(OH)2+6 Cl- 0.400 +Th2(OH)2+6 ClO4- 1.220 +Th2(OH)2+6 NO3- 0.690 +Th2(OH)3+5 Cl- 0.290 +Th2(OH)3+5 ClO4- 0.910 +Th2(OH)3+5 NO3- 0.690 +Th4(OH)12+4 Cl- 0.250 +Th4(OH)12+4 ClO4- 0.560 +Th4(OH)12+4 NO3- 0.420 +Th4(OH)8+8 Cl- 0.700 +Th4(OH)8+8 ClO4- 1.690 +Th4(OH)8+8 NO3- 1.590 +Th6(OH)14+10 Cl- 0.830 +Th6(OH)14+10 ClO4- 2.200 +Th6(OH)14+10 NO3- 2.900 +Th6(OH)15+9 Cl- 0.720 +Th6(OH)15+9 ClO4- 1.850 +Th6(OH)15+9 NO3- 2.200 +ThCl+3 Cl- 0.620 +ThCl+3 ClO4- 0.620 +ThF+3 ClO4- 0.480 +ThF+3 NO3- 0.250 +ThF2+2 ClO4- 0.300 +ThF2+2 NO3- 0.150 +ThF3+ ClO4- 0.100 +ThF3+ NO3- 0.000 +U(CO3)4-4 Na+ -0.090 +U(CO3)5-6 Na+ -0.300 +U(NO3)+3 ClO4- 0.620 +U(NO3)2+2 Cl- 0.236 +U(NO3)2+2 ClO4- 0.490 +U(OH)+3 Cl- 0.200 +U(OH)+3 ClO4- 0.480 +U(OH)2+2 Cl- 0.100 +U(OH)3+ Cl- 0.050 +U(SO4)+2 Cl- 0.149 +U(SO4)+2 ClO4- 0.300 +U+3 Cl- 0.230 +U+3 ClO4- 0.490 +U+4 Cl- 0.360 +U+4 ClO4- 0.760 +UBr+3 ClO4- 0.520 +UCl+3 Cl- 0.100 +UCl+3 ClO4- 0.500 +UF+3 Cl- 0.100 +UF+3 ClO4- 0.480 +UF2+2 Cl- 0.149 +UF2+2 ClO4- 0.300 +UF3+ Cl- 0.100 +UF3+ ClO4- 0.100 +UI+3 ClO4- 0.550 +UI+3 NO3- 0.560 +UO2(Cit)- Na+ -0.110 +UO2(CO3)2-2 Na+ -0.020 +UO2(CO3)3-4 Na+ -0.010 +UO2(CO3)3-5 Na+ -0.620 +UO2(NO3)+ Cl- 0.220 +UO2(NO3)+ ClO4- 0.330 +UO2(OH)+ Cl- -0.003 +UO2(OH)+ ClO4- -0.060 +UO2(OH)+ NO3- 0.510 +UO2(OH)3- Na+ -0.240 +UO2(OH)4-2 Na+ 0.010 +UO2(Ox)2-2 Na+ -0.180 +UO2(Ox)3-4 Na+ -0.010 +UO2(SO4)2-2 Na+ -0.120 +UO2+ Cl- 0.180 +UO2+ ClO4- 0.260 +UO2+2 Cl- 0.460 +UO2+2 ClO4- 0.460 +UO2+2 NO3- 0.460 +UO2Br+ Cl- 0.169 +UO2Br+ ClO4- 0.240 +UO2Cl+ Cl- 0.220 +UO2Cl+ ClO4- 0.330 +UO2F+ Cl- 0.040 +UO2F+ ClO4- 0.280 +UO2F3- Na+ -0.140 +UO2F4-2 Na+ -0.300 +Zn+2 Cl- 0.163 +Zn+2 ClO4- 0.330 +Zn+2 NO3- 0.160 +Zr(CO3)4-4 Na+ -0.090 +Zr(NO3)2+2 ClO4- 0.840 +Zr(OH)+3 ClO4- 0.570 +Zr(OH)2+2 ClO4- 0.620 +Zr(OH)6-2 Na+ -0.100 +Zr+4 Cl- 0.890 +Zr+4 ClO4- 0.890 +Zr+4 NO3- 0.890 +Zr4(OH)15+ ClO4- 0.090 +ZrCl+3 ClO4- 0.870 +ZrCl2+2 ClO4- 0.840 +ZrF+3 ClO4- 0.630 +ZrF2+2 ClO4- 0.470 +ZrF5- Na+ -0.140 +ZrF6-2 Na+ -0.150 +ZrNO3+3 ClO4- 0.880 SOLUTION_SPECIES -1.000H2O = H2O - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ = H+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000e- = e- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Acetate- = Acetate- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Adipate-2 = Adipate-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ = Ag+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 = Al+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 = Am+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000AsO4-3 = AsO4-3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000B(OH)4- = B(OH)4- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ba+2 = Ba+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Br- = Br- - log_k 0.000 #95SIL/BID - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000CO3-2 = CO3-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 = Ca+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -543 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 = Cd+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cit-3 = Cit-3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1519.92 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cl- = Cl- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cm+3 = Cm+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -615 #kJ/mol #01KON2 - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cn- = Cn- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 150.624 #kJ/mol #92JOH/OEL - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 = Co+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000CrO4-2 = CrO4-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -879 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ = Cs+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -258 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cu+2 = Cu+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Edta-4 = Edta-4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 = Eu+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -605.331 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000F- = F- - log_k 0.000 #95SIL/BID - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 = Fe+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -90 #kJ/mol #98CHI - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H2(PO4)- = H2(PO4)- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H4(SiO4) = H4(SiO4) - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1461.194 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000HGlu- = HGlu- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000HIsa- = HIsa- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Hf+4 = Hf+4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 = Hg+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 170.21 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 = Ho+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -707.042 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000I- = I- - log_k 0.000 #92GRE/FUG - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000K+ = K+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Li+ = Li+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Malonate-2 = Malonate-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 = Mg+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -467 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 = Mn+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000MoO4-2 = MoO4-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -997 #kJ/mol #74OHA - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NO3- = NO3- - log_k 0.000 #92GRE/FUG - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ = Na+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Nb(OH)6- = Nb(OH)6- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1925.665 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 = Ni+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 = NpO2+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Nta-3 = Nta-3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ox-2 = Ox-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -830.66 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pa+4 = Pa+4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 = Pb+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 = Pd+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 189.883 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Phthalat-2 = Phthalat-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 = PuO2+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pyrophos-4 = Pyrophos-4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ra+2 = Ra+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -528.025 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Rb+ = Rb+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SO4-2 = SO4-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sb(OH)3 = Sb(OH)3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -733.892 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Scn- = Scn- - log_k 0.000 #92GRE/FUG - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SeO4-2 = SeO4-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 = Sm+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -691.199 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 = Sn+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 = Sr+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Suberate-2 = Suberate-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Succinat-2 = Succinat-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 = TcO(OH)2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -749.32 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 = Th+4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 = UO2+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Zn+2 = Zn+2 - log_k 0.000 #92GRE/FUG - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Zr+4 = Zr+4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - - -1.000Am+3 + 0.500H2O - 1.000H+ - 0.250O2 = Am+2 - log_k -60.375 #95SIL/BID - delta_h 401.958 #kJ/mol - # Enthalpy of formation: -354.624 #kJ/mol - -analytic 1.00448E+1 0E+0 -2.09957E+4 0E+0 0E+0 - -1.000Am+3 - 0.500H2O + 1.000H+ + 0.250O2 = Am+4 - log_k -22.715 - delta_h 70.819 #kJ/mol - # Enthalpy of formation: -406 #kJ/mol #95SIL/BID - -analytic -1.03081E+1 0E+0 -3.6991E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Am+3 + 1.000H2O + 0.500O2 = AmO2+ - log_k -15.380 - delta_h 104.337 #kJ/mol #95SIL/BID - # Enthalpy of formation: -804.26 #kJ/mol - -analytic 2.89903E+0 0E+0 -5.44989E+3 0E+0 0E+0 - -- 1.000H+ + 1.000Am+3 + 0.500H2O + 0.750O2 = AmO2+2 - log_k -20.865 - delta_h 117.956 #kJ/mol #95SIL/BID - # Enthalpy of formation: -650.76 #kJ/mol - -analytic -2.00114E-1 0E+0 -6.16124E+3 0E+0 0E+0 - -2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 = CH4 - log_k -133.770 - delta_h 848.886 #kJ/mol - # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO - -analytic 1.49482E+1 0E+0 -4.43403E+4 0E+0 0E+0 - -4.000H+ + 1.000CrO4-2 - 2.000H2O - 1.000O2 = Cr+2 - log_k -18.760 #04CHI - delta_h 137.587 #kJ/mol - # Enthalpy of formation: -157.62 #kJ/mol - -analytic 5.34417E+0 0E+0 -7.18666E+3 0E+0 0E+0 - -5.000H+ + 1.000CrO4-2 - 2.500H2O - 0.750O2 = Cr+3 - log_k 9.135 - delta_h -85.176 #kJ/mol - # Enthalpy of formation: -240.5 #kJ/mol #04CHI - -analytic -5.78709E+0 0E+0 4.44902E+3 0E+0 0E+0 - -1.000Cu+2 + 0.500H2O - 1.000H+ - 0.250O2 = Cu+ - log_k -18.855 - delta_h 146.652 #kJ/mol - # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA - -analytic 6.8372E+0 0E+0 -7.66013E+3 0E+0 0E+0 - -1.000Eu+3 + 0.500H2O - 1.000H+ - 0.250O2 = Eu+2 - log_k -27.465 - delta_h 217.611 #kJ/mol - # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL - -analytic 1.06587E+1 0E+0 -1.13666E+4 0E+0 0E+0 - -1.000Fe+2 - 0.500H2O + 1.000H+ + 0.250O2 = Fe+3 - log_k 8.485 - delta_h -98.882 #kJ/mol - # Enthalpy of formation: -49 #kJ/mol #98CHI - -analytic -8.83827E+0 0E+0 5.16493E+3 0E+0 0E+0 - -1.000H2O - 0.500O2 = H2 - log_k -46.070 - delta_h 275.563 #kJ/mol - # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA - -analytic 2.20649E+0 0E+0 -1.43936E+4 0E+0 0E+0 - -3.000H+ + 1.000AsO4-3 - 0.500O2 = H3(AsO3) - log_k -2.960 - delta_h 139.873 #kJ/mol - # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG - -analytic 2.15447E+1 0E+0 -7.30606E+3 0E+0 0E+0 - -1.000H+ + 1.000SO4-2 - 2.000O2 = HS- - log_k -138.270 - delta_h 868.772 #kJ/mol - # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG - -analytic 1.39321E+1 0E+0 -4.53791E+4 0E+0 0E+0 - -1.000H+ + 1.000SeO4-2 - 2.000O2 = HSe- - log_k -90.390 - delta_h 593.532 #kJ/mol - # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL - -analytic 1.35922E+1 0E+0 -3.10023E+4 0E+0 0E+0 - -2.000Hg+2 + 1.000H2O - 2.000H+ - 0.500O2 = Hg2+2 - log_k -12.200 - delta_h 106.213 #kJ/mol - # Enthalpy of formation: 166.87 #kJ/mol #01LEM/FUG - -analytic 6.40769E+0 0E+0 -5.54788E+3 0E+0 0E+0 - -1.000I- + 1.500O2 = IO3- - log_k 17.410 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG - -analytic 1.741E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000NO3- + 1.000H2O - 2.000O2 = NH3 - log_k -61.960 #95SIL/BID - delta_h 387.242 #kJ/mol - # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID - -analytic 5.88179E+0 0E+0 -2.0227E+4 0E+0 0E+0 - -1.000Np+4 + 0.500H2O - 1.000H+ - 0.250O2 = Np+3 - log_k -17.795 - delta_h 168.720 #kJ/mol - # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG - -analytic 1.17633E+1 0E+0 -8.81282E+3 0E+0 0E+0 - -1.000NpO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Np+4 - log_k -11.285 - delta_h -9.620 #kJ/mol - # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG - -analytic -1.29703E+1 0E+0 5.02461E+2 0E+0 0E+0 - -1.000NpO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = NpO2+ - log_k -1.905 - delta_h 22.434 #kJ/mol - # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG - -analytic 2.02517E+0 0E+0 -1.17178E+3 0E+0 0E+0 - -- 4.000H+ - 4.000e- + 2.000H2O = O2 - log_k -85.980 #89COX/WAG - delta_h 559.526 #kJ/mol - # Enthalpy of formation: -12.134 #kJ/mol #01SCH/SHO - -analytic 1.20446E+1 0E+0 -2.9226E+4 0E+0 0E+0 - -- 3.000H+ + 1.000Pa+4 + 1.500H2O + 0.250O2 = PaO2+ - log_k 25.715 #85BAR/PAR, 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.5715E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 0.500H2O - 1.000H+ - 0.250O2 = Pu+3 - log_k -3.805 - delta_h 87.987 #kJ/mol - # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG - -analytic 1.16096E+1 0E+0 -4.59585E+3 0E+0 0E+0 - -1.000PuO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Pu+4 - log_k -4.045 - delta_h -61.547 #kJ/mol - # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG - -analytic -1.48275E+1 0E+0 3.21479E+3 0E+0 0E+0 - -1.000PuO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = PuO2+ - log_k -5.675 - delta_h 51.791 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -910.127 #kJ/mol - -analytic 3.39829E+0 0E+0 -2.7052E+3 0E+0 0E+0 - -2.000H+ + 2.000SO4-2 - 1.000H2O - 2.000O2 = S2O3-2 - log_k -133.400 - delta_h 856.296 #kJ/mol - # Enthalpy of formation: -652.286 #kJ/mol #04CHI - -analytic 1.66164E+1 0E+0 -4.47274E+4 0E+0 0E+0 - -2.000H+ + 2.000SO4-2 - 1.000H2O - 1.500O2 = S2O4-2 - log_k -118.270 - delta_h 761.149 #kJ/mol - # Enthalpy of formation: -735.5 #kJ/mol #82WAG/EVA - -analytic 1.50774E+1 0E+0 -3.97575E+4 0E+0 0E+0 - -1.000SO4-2 - 0.500O2 = SO3-2 - log_k -46.610 - delta_h 272.213 #kJ/mol - # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR - -analytic 1.0796E+0 0E+0 -1.42187E+4 0E+0 0E+0 - -1.000Sb(OH)3 + 1.000H2O + 0.500O2 = Sb(OH)5 - log_k 21.250 #99LOT/OCH recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.125E+1 0E+0 0E+0 0E+0 0E+0 - -1.000SeO4-2 - 0.500O2 = SeO3-2 - log_k -14.950 #05OLI/NOL - delta_h 90.273 #kJ/mol - # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL - -analytic 8.65128E-1 0E+0 -4.71528E+3 0E+0 0E+0 - -1.000Sn+2 - 1.000H2O + 2.000H+ + 0.500O2 = Sn+4 - log_k 30.010 #12GAM/GAJ; E°=0.384V for Sn2+/Sn4+ reaction ( I=0) - delta_h -301.645 #kJ/mol - # Enthalpy of formation: -31.499 #kJ/mol - -analytic -2.28359E+1 0E+0 1.5756E+4 0E+0 0E+0 - -1.000TcO(OH)2 - 1.000H+ - 0.500H2O + 0.750O2 = TcO4- - log_k 35.055 - delta_h -113.895 #kJ/mol - # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN - -analytic 1.51016E+1 0E+0 5.94912E+3 0E+0 0E+0 - -1.000TcO4- + 0.500H2O - 1.000H+ - 0.250O2 = TcO4-2 - log_k -32.295 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.2295E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 0.500H2O - 1.000H+ - 0.250O2 = U+3 - log_k -30.845 #92GRE/FUG - delta_h 241.982 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -489.1 #kJ/mol - -analytic 1.15483E+1 0E+0 -1.26396E+4 0E+0 0E+0 - -1.000UO2+2 + 2.000H+ - 1.000H2O - 0.500O2 = U+4 - log_k -33.950 #92GRE/FUG - delta_h 135.903 #kJ/mol - # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG - -analytic -1.01409E+1 0E+0 -7.0987E+3 0E+0 0E+0 - -1.000UO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = UO2+ - log_k -20.015 - delta_h 133.755 #kJ/mol - # Enthalpy of formation: -1025.127 #kJ/mol - -analytic 3.41775E+0 0E+0 -6.98647E+3 0E+0 0E+0 - - -2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 - log_k -6.270 #01LEM/FUG - delta_h 44.996 #kJ/mol - # Enthalpy of formation: -2248.13 #kJ/mol - -analytic 1.61295E+0 0E+0 -2.3503E+3 0E+0 0E+0 - -2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- - log_k -2.870 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 - -3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 - log_k 49.840 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 - -3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ - log_k -17.120 #01LEM/FUG - delta_h 110.667 #kJ/mol - # Enthalpy of formation: -3900.682 #kJ/mol - -analytic 2.268E+0 0E+0 -5.78053E+3 0E+0 0E+0 - -2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 - log_k -7.500 #01LEM/FUG - delta_h 43.583 #kJ/mol - # Enthalpy of formation: -2172.149 #kJ/mol - -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 - -3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 - log_k 46.020 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- - log_k -10.800 - delta_h 39.030 #kJ/mol #97NGU/LAN - # Enthalpy of formation: -996.12 #kJ/mol - -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 - -2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 - log_k 43.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 - -2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 - log_k 51.700 #63ERM/KRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 - -11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 - log_k 36.430 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- - log_k -0.860 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 - log_k 21.300 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) - log_k 20.600 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 - log_k 53.590 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 - log_k -2.700 #92GRE/FUG - delta_h 14.354 #kJ/mol - # Enthalpy of formation: -2309.476 #kJ/mol - -analytic -1.85291E-1 0E+0 -7.49761E+2 0E+0 0E+0 - -2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 - log_k -5.620 #92GRE/FUG - delta_h 37.595 #kJ/mol - # Enthalpy of formation: -2572.065 #kJ/mol - -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 - -3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ - log_k 0.660 #92GRE/FUG - delta_h 81.159 #kJ/mol - # Enthalpy of formation: -4361.23 #kJ/mol - -analytic 1.48784E+1 0E+0 -4.23922E+3 0E+0 0E+0 - -3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 - log_k 54.000 #92GRE/FUG - delta_h -62.700 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -7171.08 #kJ/mol - -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 - -3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 - log_k -11.900 #92GRE/FUG - delta_h 84.264 #kJ/mol - # Enthalpy of formation: -4251.906 #kJ/mol - -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 - -3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ - log_k -15.550 #92GRE/FUG - delta_h 97.063 #kJ/mol - # Enthalpy of formation: -4389.086 #kJ/mol - -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 - -3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- - log_k -32.200 #92SAN/BRU - delta_h 229.868 #kJ/mol - # Enthalpy of formation: -4827.942 #kJ/mol - -analytic 8.07109E+0 0E+0 -1.20068E+4 0E+0 0E+0 - -4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ - log_k -21.900 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 - log_k 2.160 #97SVE/SHO - delta_h -28.044 #kJ/mol - # Enthalpy of formation: -1272.714 #kJ/mol - -analytic -2.75309E+0 0E+0 1.46484E+3 0E+0 0E+0 - -1.000Ag+ + 1.000HS- = Ag(HS) - log_k 14.050 #74NAU/RYZ in 91BAL/NOR - delta_h -78.826 #kJ/mol - # Enthalpy of formation: 10.664 #kJ/mol - -analytic 2.40298E-1 0E+0 4.11736E+3 0E+0 0E+0 - -1.000Ag+ + 2.000HS- = Ag(HS)2- - log_k 18.450 #74NAU/RYZ in 91BAL/NOR - delta_h -105.805 #kJ/mol - # Enthalpy of formation: -32.615 #kJ/mol - -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 - -1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) - log_k -12.000 #76BAE/MES - delta_h 47.178 #kJ/mol - # Enthalpy of formation: -132.862 #kJ/mol - -analytic -3.73478E+0 0E+0 -2.46427E+3 0E+0 0E+0 - -1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- - log_k -24.000 #76BAE/MES - delta_h 111.634 #kJ/mol - # Enthalpy of formation: -354.236 #kJ/mol - -analytic -4.44259E+0 0E+0 -5.83104E+3 0E+0 0E+0 - -1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- - log_k 9.230 #74BEL/MAR in 82HÖG - delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG - # Enthalpy of formation: -601.724 #kJ/mol - -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 - -1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 - log_k 13.640 #72POU/RIG in 82HÖG - delta_h -94.450 #kJ/mol - # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA - -analytic -2.90691E+0 0E+0 4.93346E+3 0E+0 0E+0 - -1.000Ag+ + 1.000SO3-2 = Ag(SO3)- - log_k 5.210 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.21E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ + 1.000SO4-2 = Ag(SO4)- - log_k 1.380 - delta_h 4.646 #kJ/mol - # Enthalpy of formation: -798.904 #kJ/mol - -analytic 2.19394E+0 0E+0 -2.42677E+2 0E+0 0E+0 - -1.000Ag+ + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Ag(SeCn)3-2 - log_k 181.900 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.819E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- - log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ + 1.000Br- = AgBr - log_k 4.240 #91BAL/NOR, 68WAG - delta_h -23.129 #kJ/mol - # Enthalpy of formation: -38.749 #kJ/mol - -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 - -1.000Ag+ + 2.000Br- = AgBr2- - log_k 7.280 #91BAL/NOR, 68WAG - delta_h -45.296 #kJ/mol - # Enthalpy of formation: -182.326 #kJ/mol - -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 - -1.000Ag+ + 3.000Br- = AgBr3-2 - log_k 8.710 #91BAL/NOR, 68WAG - delta_h -66.741 #kJ/mol - # Enthalpy of formation: -325.181 #kJ/mol - -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 - -1.000Ag+ + 1.000CO3-2 = AgCO3- - log_k 2.690 #97SVE/SHO - delta_h -22.832 #kJ/mol - # Enthalpy of formation: -592.272 #kJ/mol - -analytic -1.30999E+0 0E+0 1.1926E+3 0E+0 0E+0 - -1.000Ag+ + 1.000Cl- = AgCl - log_k 3.270 #91BAL/NOR - delta_h -17.099 #kJ/mol - # Enthalpy of formation: -78.389 #kJ/mol - -analytic 2.74388E-1 0E+0 8.93142E+2 0E+0 0E+0 - -1.000Ag+ + 2.000Cl- = AgCl2- - log_k 5.270 #91BAL/NOR - delta_h -28.752 #kJ/mol - # Enthalpy of formation: -257.122 #kJ/mol - -analytic 2.32873E-1 0E+0 1.50182E+3 0E+0 0E+0 - -1.000Ag+ + 3.000Cl- = AgCl3-2 - log_k 5.290 #91BAL/NOR - delta_h -29.163 #kJ/mol - # Enthalpy of formation: -424.613 #kJ/mol - -analytic 1.80869E-1 0E+0 1.52329E+3 0E+0 0E+0 - -1.000Ag+ + 4.000Cl- = AgCl4-3 - log_k 5.510 #91BAL/NOR - delta_h -26.094 #kJ/mol - # Enthalpy of formation: -588.624 #kJ/mol - -analytic 9.38534E-1 0E+0 1.36298E+3 0E+0 0E+0 - -1.000Ag+ + 1.000I- = AgI - log_k 6.580 #76SMI/MAR - delta_h -36.962 #kJ/mol - # Enthalpy of formation: 12.048 #kJ/mol - -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 - -1.000Ag+ + 2.000I- = AgI2- - log_k 11.700 #76SMI/MAR - delta_h -76.578 #kJ/mol - # Enthalpy of formation: -84.348 #kJ/mol - -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 - -1.000Ag+ + 3.000I- = AgI3-2 - log_k 13.280 - delta_h -114.911 #kJ/mol - # Enthalpy of formation: -179.461 #kJ/mol - -analytic -6.85151E+0 0E+0 6.00221E+3 0E+0 0E+0 - -1.000Ag+ + 1.000NO3- = AgNO3 - log_k -0.290 #91BAL/NOR, 68WAG - delta_h -0.740 #kJ/mol - # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA - -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 - -1.000Al+3 + 1.000Cit-3 = Al(Cit) - log_k 9.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 - log_k 10.190 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 - log_k 14.130 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000Edta-4 = Al(Edta)- - log_k 19.080 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ - log_k 12.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) - log_k 21.820 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ - log_k 15.130 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 - log_k 7.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000IO3- = Al(IO3)+2 - log_k 2.460 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 2.000IO3- = Al(IO3)2+ - log_k 4.300 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000Nta-3 = Al(Nta) - log_k 13.230 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 - log_k -0.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 - log_k 20.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- - log_k 8.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 - log_k 13.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- - log_k 6.790 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 - log_k -4.950 #95POK/HEL - delta_h 49.760 #kJ/mol - # Enthalpy of formation: -774.47 #kJ/mol - -analytic 3.76756E+0 0E+0 -2.59914E+3 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 - log_k 2.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ - log_k -10.580 - delta_h 98.264 #kJ/mol - # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL - -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F - log_k -4.210 - delta_h 118.636 #kJ/mol - # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH - -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- - log_k -1.990 - delta_h 134.839 #kJ/mol - # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH - -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 - -1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 - log_k -16.420 - delta_h 144.686 #kJ/mol - # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL - -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 - -1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- - log_k -22.870 - delta_h 180.881 #kJ/mol - # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL - -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 - -1.000Al+3 + 1.000Ox-2 = Al(Ox)+ - log_k 9.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 2.000Ox-2 = Al(Ox)2- - log_k 15.390 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 - log_k 18.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000SO4-2 = Al(SO4)+ - log_k 3.170 #01TAG/SCH - delta_h 18.870 #kJ/mol - # Enthalpy of formation: -1428.87 #kJ/mol - -analytic 6.47588E+0 0E+0 -9.85647E+2 0E+0 0E+0 - -2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 - log_k -6.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6E+0 0E+0 0E+0 0E+0 0E+0 - -3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 - log_k 20.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 - log_k 16.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 - -4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 - log_k 21.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000F- = AlF+2 - log_k 6.980 #01TAG/SCH - delta_h -0.346 #kJ/mol - # Enthalpy of formation: -874.096 #kJ/mol - -analytic 6.91938E+0 0E+0 1.80728E+1 0E+0 0E+0 - -1.000Al+3 + 2.000F- = AlF2+ - log_k 12.500 #01TAG/SCH - delta_h 0.420 #kJ/mol - # Enthalpy of formation: -1208.68 #kJ/mol - -analytic 1.25736E+1 0E+0 -2.19381E+1 0E+0 0E+0 - -1.000Al+3 + 3.000F- = AlF3 - log_k 16.550 #01TAG/SCH - delta_h 0.615 #kJ/mol - # Enthalpy of formation: -1543.835 #kJ/mol - -analytic 1.66577E+1 0E+0 -3.21236E+1 0E+0 0E+0 - -1.000Al+3 + 4.000F- = AlF4- - log_k 18.930 #01TAG/SCH - delta_h 0.823 #kJ/mol - # Enthalpy of formation: -1878.977 #kJ/mol - -analytic 1.90742E+1 0E+0 -4.29882E+1 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 - log_k -2.380 #01TAG/SCH - delta_h 77.389 #kJ/mol - # Enthalpy of formation: -1922.205 #kJ/mol - -analytic 1.1178E+1 0E+0 -4.0423E+3 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 - log_k 0.210 - delta_h 139.337 #kJ/mol - # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH - -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 - -1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 - log_k 2.940 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ - log_k 5.070 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 3.000Acetate- = Am(Acetate)3 - log_k 6.540 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000CO3-2 = Am(CO3)+ - log_k 7.900 #recalculated from 03GUI/FAN - delta_h 158.156 #kJ/mol - # Enthalpy of formation: -1133.774 #kJ/mol - -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 - -1.000Am+3 + 2.000CO3-2 = Am(CO3)2- - log_k 12.600 #recalculated from 03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 - log_k 14.600 #Recalculated from 03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 5.000CO3-2 - 0.500H2O + 1.000H+ + 0.250O2 = Am(CO3)5-6 - log_k 16.395 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6395E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000Cit-3 = Am(Cit) - log_k 8.550 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 - log_k 13.900 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000Edta-4 = Am(Edta)- - log_k 19.670 #05HUM/AND - delta_h -10.600 #kJ/mol - # Enthalpy of formation: -2332.1 #kJ/mol - -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 - -1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 - log_k 3.000 #95SIL/BID - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 - log_k 13.430 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ - log_k 12.860 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- - log_k 23.520 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) - log_k 21.840 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ - log_k -1.740 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- - log_k -5.310 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000NO3- = Am(NO3)+2 - log_k 1.330 #95SIL/BID - delta_h 1.800 #kJ/mol #09SKE/PAN - # Enthalpy of formation: -821.75 #kJ/mol - -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 - -1.000Am+3 + 1.000Nta-3 = Am(Nta) - log_k 13.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 - log_k 22.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 - log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE - delta_h 78.411 #kJ/mol - # Enthalpy of formation: -824.119 #kJ/mol - -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ - log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE - delta_h 143.704 #kJ/mol - # Enthalpy of formation: -1044.656 #kJ/mol - -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 - -- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 - log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE - delta_h 230.125 #kJ/mol - # Enthalpy of formation: -1244.065 #kJ/mol - -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 - -- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- - log_k -19.700 #05TIT/WIE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- - log_k -21.500 #05TIT/WIE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- - log_k -40.700 #07NEC/ALT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000Ox-2 = Am(Ox)+ - log_k 6.510 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 2.000Ox-2 = Am(Ox)2- - log_k 10.710 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 - log_k 13.000 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 - log_k -19.430 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ - log_k 4.930 #In analogy with Cm - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000SO4-2 = Am(SO4)+ - log_k 3.450 #12GRI/GAR1 - delta_h 15.493 #kJ/mol - # Enthalpy of formation: -1510.547 #kJ/mol - -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 - -1.000Am+3 + 2.000SO4-2 = Am(SO4)2- - log_k 4.570 #12GRI/GAR1 - delta_h 20.927 #kJ/mol - # Enthalpy of formation: -2414.453 #kJ/mol - -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 - -1.000Am+3 + 1.000Cl- = AmCl+2 - log_k 0.240 #97KÖN/FAN - delta_h 25.106 #kJ/mol - # Enthalpy of formation: -758.674 #kJ/mol - -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 - -1.000Am+3 + 2.000Cl- = AmCl2+ - log_k -0.740 #97KÖN/FAN - delta_h 40.568 #kJ/mol - # Enthalpy of formation: -910.292 #kJ/mol - -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 - -1.000Am+3 + 1.000F- = AmF+2 - log_k 3.400 #03GUI/FAN - delta_h 27.134 #kJ/mol - # Enthalpy of formation: -924.916 #kJ/mol - -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 - -1.000Am+3 + 2.000F- = AmF2+ - log_k 5.800 #95SIL/BID - delta_h 22.320 #kJ/mol - # Enthalpy of formation: -1265.08 #kJ/mol - -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 - -1.000Am+3 + 3.000F- = AmF3 - log_k 10.820 #69AZI/LYL - delta_h -12.119 #kJ/mol - # Enthalpy of formation: -1634.869 #kJ/mol - -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 - -1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- - log_k 5.100 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 - log_k 6.700 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 - log_k 5.100 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- - log_k -23.600 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH - log_k -11.300 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 - log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 - log_k -7.760 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 1.000H3(AsO3) = AsO3-3 - log_k -38.590 #79IVA/VOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 - log_k 9.240 - delta_h -13.514 #kJ/mol - # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG - -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 - -2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- - log_k 20.900 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 - log_k 21.900 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- - log_k 8.940 #77NOR/JEN - delta_h -39.078 #kJ/mol #77NOR/JEN - # Enthalpy of formation: -1433.714 #kJ/mol - -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 - -2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- - log_k 16.970 #77NOR/JEN - delta_h -38.702 #kJ/mol #77NOR/JEN - # Enthalpy of formation: -1482.858 #kJ/mol - -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 - -3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- - log_k 23.010 #77NOR/JEN - delta_h -38.326 #kJ/mol #77NOR/JEN - # Enthalpy of formation: -1532.002 #kJ/mol - -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 - -4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- - log_k 29.620 #77NOR/JEN - delta_h 73.680 #kJ/mol #77NOR/JEN - # Enthalpy of formation: -1616.876 #kJ/mol - -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 - -1.000Ba+2 + 1.000CO3-2 = Ba(CO3) - log_k 2.710 #86BUS/PLU - delta_h 14.841 #kJ/mol #86BUS/PLU - # Enthalpy of formation: -1195.189 #kJ/mol - -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 - -1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ - log_k 11.310 #86BUS/PLU - delta_h 8.560 #kJ/mol #86BUS/PLU - # Enthalpy of formation: -1201.47 #kJ/mol - -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 - -1.000Ba+2 + 1.000NO3- = Ba(NO3)+ - log_k -0.310 - delta_h 6.819 #kJ/mol - # Enthalpy of formation: -734.831 #kJ/mol - -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 - -1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ - log_k -13.470 #76BAE/MES - delta_h 87.395 #kJ/mol - # Enthalpy of formation: -733.235 #kJ/mol - -analytic 1.84092E+0 0E+0 -4.56495E+3 0E+0 0E+0 - -1.000Ba+2 + 1.000SO4-2 = Ba(SO4) - log_k 2.700 #76SMI/MAR - delta_h 7.367 #kJ/mol - # Enthalpy of formation: -1436.773 #kJ/mol - -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 - -1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ - log_k 1.490 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ba+2 + 1.000F- = BaF+ - log_k 0.400 - delta_h 6.697 #kJ/mol - # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO - -analytic 1.57326E+0 0E+0 -3.49808E+2 0E+0 0E+0 - -2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 = CO - log_k -31.390 - delta_h 262.373 #kJ/mol - # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA - -analytic 1.45757E+1 0E+0 -1.37047E+4 0E+0 0E+0 - -2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 - log_k 16.680 - delta_h -23.860 #kJ/mol - # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG - -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ - log_k 1.120 #95DER/DIG - delta_h -19.338 #kJ/mol - # Enthalpy of formation: -1048.348 #kJ/mol - -analytic -2.26787E+0 0E+0 1.01009E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) - log_k 2.190 #04MAR/SMI from 40TOP/DAV - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- - log_k 5.770 #10MAR/ACC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- - log_k 4.800 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -2062.92 #kJ/mol - -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 - log_k 12.690 #05HUM/AND - delta_h -22.200 #kJ/mol - # Enthalpy of formation: -2270 #kJ/mol - -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ - log_k 19.870 #10MAR/ACC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ - log_k 12.670 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ - log_k 1.410 #68CHU/MAR - delta_h 14.226 #kJ/mol #68CHU/MAR - # Enthalpy of formation: -1831.374 #kJ/mol - -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ - log_k -8.830 #97SVE/SHO - delta_h 31.633 #kJ/mol - # Enthalpy of formation: -1972.561 #kJ/mol - -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) - log_k 13.900 #10MAR/ACC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ - log_k 11.430 #96BOU1 - delta_h -23.597 #kJ/mol - # Enthalpy of formation: -1241.827 #kJ/mol - -analytic 7.29599E+0 0E+0 1.23256E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) - log_k 9.280 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- - log_k 16.230 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ - log_k 1.730 #52SCH/LIN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ - log_k 1.700 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ - log_k 6.640 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) - log_k 13.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 - log_k 23.630 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) - log_k -4.470 #68CHU/MAR - delta_h 17.407 #kJ/mol #68CHU/MAR - # Enthalpy of formation: -1828.193 #kJ/mol - -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ - log_k 6.420 #85DAN/DER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- - log_k 13.800 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ - log_k 6.790 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000IO3- = Ca(IO3)+ - log_k 0.400 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) - log_k -10.400 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) - log_k 2.430 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 - log_k -0.100 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 - log_k -0.700 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 - log_k -1.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 - log_k -2.600 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- - log_k 7.730 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) - log_k -10.400 #02TIT/WIE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ - log_k -12.780 #87GAR/PAR - delta_h 77.206 #kJ/mol - # Enthalpy of formation: -751.624 #kJ/mol - -analytic 7.45891E-1 0E+0 -4.03274E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Ox-2 = Ca(Ox) - log_k 3.190 #05HUM/AND - delta_h 6.807 #kJ/mol - # Enthalpy of formation: -1366.853 #kJ/mol - -analytic 4.38253E+0 0E+0 -3.55554E+2 0E+0 0E+0 - -1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 - log_k 4.020 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- - log_k -13.100 #68CHU/MAR - delta_h 31.170 #kJ/mol - # Enthalpy of formation: -1814.43 #kJ/mol - -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) - log_k 2.490 #85DAN/DER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 - log_k 7.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) - log_k 1.900 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de Hatches3.0) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1191.5 #kJ/mol - -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000SO4-2 = Ca(SO4) - log_k 2.310 #53BEL/GEO - delta_h 4.292 #kJ/mol - # Enthalpy of formation: -1448.048 #kJ/mol - -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 - -1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) - log_k 2.000 #05OLI/NOL - delta_h 1.475 #kJ/mol - # Enthalpy of formation: -1145.025 #kJ/mol - -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 - -1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) - log_k 2.340 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 + 3.000CO3-2 + 1.000UO2+2 = Ca2UO2(CO3)3 - log_k 30.700 #06DON/BRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 - log_k -63.100 #08ALT/NEC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ - log_k 1.800 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000CO3-2 = CaCO3 - log_k 3.220 #96BOU1 - delta_h 14.830 #kJ/mol - # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 - -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 - -1.000Ca+2 + 1.000CrO4-2 = CaCrO4 - log_k 2.770 #00PER/PAL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000F- = CaF+ - log_k 0.940 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel - delta_h 17.238 #kJ/mol - # Enthalpy of formation: -861.112 #kJ/mol - -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 - -1.000Ca+2 + 1.000I- = CaI+ - log_k 0.140 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000I- = CaI2 - log_k -0.020 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ - log_k -9.000 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ - log_k -9.000 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 - log_k 27.180 #06DON/BRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000CO3-2 = Cd(CO3) - log_k 4.700 #91RAI/FEL1 - delta_h 4.299 #kJ/mol - # Enthalpy of formation: -746.851 #kJ/mol - -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 - log_k 6.500 #91RAI/FEL1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000Cn- = Cd(Cn)+ - log_k 5.300 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 2.000Cn- = Cd(Cn)2 - log_k 10.340 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.034E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 3.000Cn- = Cd(Cn)3- - log_k 14.810 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.481E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 - log_k 18.250 - delta_h -98.480 #kJ/mol - # Enthalpy of formation: 428.096 #kJ/mol - -analytic 9.9707E-1 0E+0 5.14396E+3 0E+0 0E+0 - -1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ - log_k 1.800 #01AYA/MAD - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ - log_k 11.830 #93STI/PAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 2.000HS- = Cd(HS)2 - log_k 14.430 #99WAN/TES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 - log_k 2.520 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 - log_k 4.870 - delta_h -27.965 #kJ/mol - # Enthalpy of formation: -266.225 #kJ/mol - -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 - -1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 - log_k 5.930 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 - log_k 7.300 - delta_h -49.714 #kJ/mol - # Enthalpy of formation: -450.314 #kJ/mol - -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 - -1.000Cd+2 + 1.000NO3- = Cd(NO3)+ - log_k 0.460 #74FED/ROB in 82HÖG - delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR - # Enthalpy of formation: -304.527 #kJ/mol - -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 - -1.000Cd+2 + 2.000NO3- = Cd(NO3)2 - log_k 0.170 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ - log_k -10.080 #81BAE/MES - delta_h 54.810 #kJ/mol #81BAE/MES - # Enthalpy of formation: -306.94 #kJ/mol - -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 - -1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 - log_k -20.900 #91RAI/FEL1 - delta_h 114.900 #kJ/mol - # Enthalpy of formation: -532.68 #kJ/mol - -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 - -1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- - log_k -33.300 #81BAE/MES - delta_h 156.416 #kJ/mol - # Enthalpy of formation: -776.994 #kJ/mol - -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 - -1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 - log_k -47.480 #91RAI/FEL1 - delta_h 229.571 #kJ/mol - # Enthalpy of formation: -989.669 #kJ/mol - -analytic -7.26095E+0 0E+0 -1.19913E+4 0E+0 0E+0 - -1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 - log_k 8.700 #92CLE/DER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) - log_k 2.460 - delta_h 5.405 #kJ/mol - # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ - -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 - -1.000Cd+2 + 1.000SO4-2 = Cd(SO4) - log_k 2.370 #97MAR/SMI - delta_h 8.700 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -976.56 #kJ/mol - -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 - log_k 3.440 #76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Cd(SeCn)+ - log_k 58.260 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.826E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Cd(SeCn)2 - log_k 115.370 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1537E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Cd(SeCn)3- - log_k 171.860 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.7186E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Cd(SeCn)4-2 - log_k 228.670 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2867E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) - log_k 2.270 #05OLI/NOL - delta_h 8.300 #kJ/mol #05OLI/NOL - # Enthalpy of formation: -671.12 #kJ/mol - -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 - -4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 - log_k -32.070 - delta_h 172.135 #kJ/mol - # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU - -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 - -1.000Cd+2 + 1.000Br- = CdBr+ - log_k 2.160 - delta_h -7.959 #kJ/mol - # Enthalpy of formation: -205.289 #kJ/mol - -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000Br- = CdBr2 - log_k 2.920 - delta_h -15.742 #kJ/mol - # Enthalpy of formation: -334.482 #kJ/mol - -analytic 1.62124E-1 0E+0 8.22261E+2 0E+0 0E+0 - -1.000Cd+2 + 3.000Br- = CdBr3- - log_k 3.190 - delta_h -28.845 #kJ/mol - # Enthalpy of formation: -468.995 #kJ/mol - -analytic -1.86342E+0 0E+0 1.50668E+3 0E+0 0E+0 - -1.000Cd+2 + 1.000Cl- = CdCl+ - log_k 1.970 #76BAE/MES - delta_h -5.520 #kJ/mol - # Enthalpy of formation: -248.52 #kJ/mol - -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000Cl- = CdCl2 - log_k 2.590 #76BAE/MES - delta_h -14.068 #kJ/mol - # Enthalpy of formation: -424.148 #kJ/mol - -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 - -1.000Cd+2 + 3.000Cl- = CdCl3- - log_k 2.400 #76BAE/MES - delta_h -25.804 #kJ/mol - # Enthalpy of formation: -602.964 #kJ/mol - -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 - -1.000Cd+2 + 4.000Cl- = CdCl4-2 - log_k 1.470 #76BAE/MES - delta_h -44.765 #kJ/mol - # Enthalpy of formation: -789.005 #kJ/mol - -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 - -1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 - log_k -2.380 #01AYA/MAD - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000HS- = CdHS+ - log_k 7.380 #99WAN/TES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000I- = CdI+ - log_k 2.090 - delta_h -8.739 #kJ/mol - # Enthalpy of formation: -141.439 #kJ/mol - -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000I- = CdI2 - log_k 3.520 - delta_h -18.988 #kJ/mol - # Enthalpy of formation: -208.468 #kJ/mol - -analytic 1.9345E-1 0E+0 9.91811E+2 0E+0 0E+0 - -1.000Cd+2 + 3.000I- = CdI3- - log_k 4.640 - delta_h -38.647 #kJ/mol - # Enthalpy of formation: -284.907 #kJ/mol - -analytic -2.13065E+0 0E+0 2.01867E+3 0E+0 0E+0 - -1.000Cd+2 + 4.000I- = CdI4-2 - log_k 5.480 - delta_h -75.609 #kJ/mol - # Enthalpy of formation: -378.649 #kJ/mol - -analytic -7.76611E+0 0E+0 3.94933E+3 0E+0 0E+0 - -2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 = Cl2 - log_k -4.220 - delta_h 30.997 #kJ/mol - # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA - -analytic 1.21043E+0 0E+0 -1.61908E+3 0E+0 0E+0 - -1.000Cl- + 2.000O2 = ClO4- - log_k -16.130 - delta_h 63.248 #kJ/mol - # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG - -analytic -5.04944E+0 0E+0 -3.30367E+3 0E+0 0E+0 - -1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 - log_k 3.010 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ - log_k 4.960 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 - log_k 6.300 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 - -2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- - log_k 12.600 #06DUR/CER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 - -3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 - log_k 14.600 #06DUR/CER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 - log_k 2.400 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ - log_k -1.700 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- - log_k -5.210 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 - log_k -7.200 #03GUI/FAN - delta_h 79.365 #kJ/mol - # Enthalpy of formation: -821.465 #kJ/mol - -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ - log_k -15.100 #03GUI/FAN - delta_h 144.956 #kJ/mol - # Enthalpy of formation: -1041.704 #kJ/mol - -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 - -- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 - log_k -26.200 #03GUI/FAN - delta_h 231.675 #kJ/mol - # Enthalpy of formation: -1240.815 #kJ/mol - -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 - -- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- - log_k -40.700 #07NEC/ALT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ - log_k 6.480 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- - log_k 10.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 - log_k 12.840 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 - log_k -19.230 #estimated by corrlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ - log_k 4.930 #11GRI/COL3 from 95PAN/KLE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 - -2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- - log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. - delta_h 20.880 #kJ/mol - # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln - -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 - -1.000CO3-2 + 1.000Cm+3 = CmCO3+ - log_k 7.900 #06DUR/CER - delta_h 153.982 #kJ/mol - # Enthalpy of formation: -1136.248 #kJ/mol - -analytic 3.48764E+1 0E+0 -8.04303E+3 0E+0 0E+0 - -1.000Cl- + 1.000Cm+3 = CmCl+2 - log_k 0.240 #03GUI/FAN, same as Am - delta_h 22.512 #kJ/mol - # Enthalpy of formation: -759.568 #kJ/mol - -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 - -2.000Cl- + 1.000Cm+3 = CmCl2+ - log_k -0.740 #03GUI/FAN, same as Am - delta_h 41.165 #kJ/mol - # Enthalpy of formation: -907.995 #kJ/mol - -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 - -1.000F- + 1.000Cm+3 = CmF+2 - log_k 3.400 #03GUI/FAN, same as Am - delta_h 25.613 #kJ/mol - # Enthalpy of formation: -924.737 #kJ/mol - -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 - -2.000F- + 1.000Cm+3 = CmF2+ - log_k 5.800 #03GUI/FAN, same as Am - delta_h 20.620 #kJ/mol - # Enthalpy of formation: -1265.08 #kJ/mol - -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 - -3.000F- + 1.000Cm+3 = CmF3 - log_k 11.180 #69AZI/LYL - delta_h -15.485 #kJ/mol - # Enthalpy of formation: -1636.535 #kJ/mol - -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 - -1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 - log_k 13.430 #03GUI/FAN, same as Am - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NO3- + 1.000Cm+3 = CmNO3+2 - log_k 1.330 #95SIL/BID - delta_h 1.800 #kJ/mol #09SKE/PAN - # Enthalpy of formation: -819.926 #kJ/mol - -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 - -- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 - log_k -7.660 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SO4-2 + 1.000Cm+3 = CmSO4+ - log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. - delta_h 15.640 #kJ/mol - # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln - -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 - -- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 - log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 2.000HS- = Co(HS)2 - log_k 8.770 #66KHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ - log_k -9.230 #98PLY/ZHA1 - delta_h 45.962 #kJ/mol - # Enthalpy of formation: -297.468 #kJ/mol - -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 - -1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 - log_k -18.600 #98PLY/ZHA1 - delta_h 105.707 #kJ/mol - # Enthalpy of formation: -523.553 #kJ/mol - -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 - -1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- - log_k -31.700 #98PLY/ZHA1 - delta_h 160.297 #kJ/mol - # Enthalpy of formation: -754.792 #kJ/mol - -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 - -1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 - log_k -46.420 #98PLY/ZHA1 - delta_h 214.483 #kJ/mol - # Enthalpy of formation: -986.436 #kJ/mol - -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 - -1.000Co+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Co(SeCn)+ - log_k 57.520 #75SAT/SAH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.752E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000SeO4-2 = Co(SeO4) - log_k 2.700 #05OLI/NOL - delta_h -3.654 #kJ/mol - # Enthalpy of formation: -664.754 #kJ/mol - -analytic 2.05985E+0 0E+0 1.90861E+2 0E+0 0E+0 - -2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 - log_k -9.830 #98PLY/ZHA1 - delta_h 30.030 #kJ/mol - # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 - -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 - -4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 - log_k -29.880 #98PLY/ZHA1 - delta_h 149.720 #kJ/mol - # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 - -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 - -1.000Co+2 + 1.000CO3-2 = CoCO3 - log_k 4.230 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000Cl- = CoCl+ - log_k 0.570 #81TUR/WHI - delta_h -2.180 #kJ/mol - # Enthalpy of formation: -226.859 #kJ/mol - -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 - -1.000Co+2 + 2.000Cl- = CoCl2 - log_k 0.020 #06BLA/IGN - delta_h 4.074 #kJ/mol #06BLA/IGN - # Enthalpy of formation: -387.686 #kJ/mol - -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 - -1.000Co+2 + 3.000Cl- = CoCl3- - log_k -1.710 #06BLA/IGN - delta_h 6.688 #kJ/mol #06BLA/IGN - # Enthalpy of formation: -552.152 #kJ/mol - -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 - -1.000Co+2 + 4.000Cl- = CoCl4-2 - log_k -2.090 #06BLA/IGN - delta_h 22.570 #kJ/mol #06BLA/IGN - # Enthalpy of formation: -703.35 #kJ/mol - -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 - -1.000Co+2 + 1.000F- = CoF+ - log_k 1.500 #97MAR/SMI - delta_h -0.631 #kJ/mol - # Enthalpy of formation: -393.581 #kJ/mol - -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 - -1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ - log_k 12.220 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 - log_k -4.150 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000HS- = CoHS+ - log_k 5.670 #66KHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000S2O3-2 = CoS2O3 - log_k 2.050 #51DEN/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000SO4-2 = CoSO4 - log_k 2.300 #97MAR/SMI - delta_h 2.092 #kJ/mol #74NAU/RYZ - # Enthalpy of formation: -964.848 #kJ/mol - -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 - -1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 - log_k 2.560 #66LAH/ADI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ - log_k 2.250 #76ALE/MAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cr+3 + 2.000CO3-2 + 1.000H2O - 1.000H+ = Cr(OH)(CO3)2-2 - log_k 9.730 #07RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ - log_k -5.300 #83MIC/DEB, 04CHI - delta_h 30.327 #kJ/mol - # Enthalpy of formation: -413.123 #kJ/mol - -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 - -- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 - log_k -3.420 #04RAI/MOO - delta_h 37.165 #kJ/mol - # Enthalpy of formation: -489.164 #kJ/mol - -analytic 3.09102E+0 0E+0 -1.94126E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ - log_k -8.900 #11GRI/COL4 - delta_h 93.201 #kJ/mol - # Enthalpy of formation: -718.958 #kJ/mol - -analytic 7.42809E+0 0E+0 -4.86822E+3 0E+0 0E+0 - -- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 - log_k -14.340 #04RAI/MOO - delta_h 143.689 #kJ/mol - # Enthalpy of formation: -954.3 #kJ/mol - -analytic 1.08332E+1 0E+0 -7.50539E+3 0E+0 0E+0 - -- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- - log_k -11.560 #04RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O - 3.000H+ = Cr(OH)3(H2PO4)2-2 - log_k -10.860 #04RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 - log_k -19.580 #04RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 - -- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 - log_k -30.240 #98ZIE/JON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cr+3 + 1.000CO3-2 + 4.000H2O - 4.000H+ = Cr(OH)4(CO3)-3 - log_k -25.690 #07RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 - -- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 - log_k -28.760 #98ZIE/JON - delta_h 14.000 #kJ/mol #98ZIE/JON - # Enthalpy of formation: -3975.04 #kJ/mol - -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 - -- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- - log_k -25.860 #04RAI/MOO - delta_h 193.604 #kJ/mol - # Enthalpy of formation: -1190.214 #kJ/mol - -analytic 8.05792E+0 0E+0 -1.01126E+4 0E+0 0E+0 - -1.000Cr+3 + 1.000CO3-2 + 1.000H2O - 1.000H+ = Cr(OH)CO3 - log_k 4.000 #07RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 - log_k -5.730 - delta_h 32.720 #kJ/mol - # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP - -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 - -- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 - log_k -4.000 #11GRI/COL4 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 - log_k 14.750 #87PAL/WES, 04CHI - delta_h -3.752 #kJ/mol - # Enthalpy of formation: -1475.923 #kJ/mol - -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 - -- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 - log_k -7.600 #11GRI/COL4 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Br- + 1.000Cr+3 = CrBr+2 - log_k -0.620 - delta_h 22.600 #kJ/mol - # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP - -analytic 3.33934E+0 0E+0 -1.18048E+3 0E+0 0E+0 - -1.000Cl- + 1.000Cr+2 = CrCl+ - log_k 5.600 #91ALL/BRO - delta_h -20.200 #kJ/mol #91ALL/BRO - # Enthalpy of formation: -344.9 #kJ/mol - -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 - -1.000Cl- + 1.000Cr+3 = CrCl+2 - log_k 0.620 #64SIL/MAR - delta_h 20.920 #kJ/mol #64SIL/MAR - # Enthalpy of formation: -386.66 #kJ/mol - -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 - -2.000Cl- + 1.000Cr+3 = CrCl2+ - log_k -0.710 #64SIL/MAR - delta_h 20.920 #kJ/mol #64SIL/MAR - # Enthalpy of formation: -553.74 #kJ/mol - -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 - -1.000F- + 1.000Cr+3 = CrF+2 - log_k 5.210 #81TUR/WHI - delta_h -2.510 #kJ/mol #53HEP/JOL - # Enthalpy of formation: -578.36 #kJ/mol - -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 - -2.000F- + 1.000Cr+3 = CrF2+ - log_k 9.310 #81TUR/WHI - delta_h -0.418 #kJ/mol #53HEP/JOL - # Enthalpy of formation: -911.618 #kJ/mol - -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 - -3.000F- + 1.000Cr+3 = CrF3 - log_k 11.910 #81TUR/WHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- - log_k 8.080 - delta_h 5.500 #kJ/mol - # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP - -analytic 9.04356E+0 0E+0 -2.87285E+2 0E+0 0E+0 - -1.000SO4-2 + 1.000Cr+3 = CrSO4+ - log_k 4.610 #81TUR/WHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 - log_k 0.980 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 - log_k 1.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 - log_k 0.850 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) - log_k -15.640 - delta_h 65.736 #kJ/mol - # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 - -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 - -1.000Cs+ + 1.000Br- = CsBr - log_k 0.090 - delta_h 5.922 #kJ/mol - # Enthalpy of formation: -373.488 #kJ/mol - -analytic 1.12749E+0 0E+0 -3.09327E+2 0E+0 0E+0 - -1.000Cs+ + 1.000Cl- = CsCl - log_k -0.090 - delta_h 7.523 #kJ/mol - # Enthalpy of formation: -417.557 #kJ/mol - -analytic 1.22797E+0 0E+0 -3.92953E+2 0E+0 0E+0 - -1.000Cs+ + 1.000F- = CsF - log_k -0.380 - delta_h 2.446 #kJ/mol - # Enthalpy of formation: -590.904 #kJ/mol - -analytic 4.85202E-2 0E+0 -1.27763E+2 0E+0 0E+0 - -1.000Cs+ + 1.000I- = CsI - log_k 1.050 - delta_h -0.055 #kJ/mol - # Enthalpy of formation: -314.835 #kJ/mol - -analytic 1.04036E+0 0E+0 2.87285E+0 0E+0 0E+0 - -1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ - log_k 7.130 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 - log_k 12.450 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- - log_k 15.170 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) - log_k 2.200 #Upper value suggested in 05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 - log_k 2.900 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ - log_k 4.800 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 - log_k 5.600 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ - log_k 7.900 #95SPA/BRU - delta_h 167.549 #kJ/mol - # Enthalpy of formation: -1113.013 #kJ/mol - -analytic 3.72533E+1 0E+0 -8.75168E+3 0E+0 0E+0 - -1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- - log_k 12.900 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 - log_k 14.800 #05VER/VIT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 - log_k 2.400 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 - log_k 12.430 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ - log_k -1.510 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- - log_k -4.820 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ - log_k 5.430 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- - log_k 7.780 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 - log_k -7.800 #95SPA/BRU - delta_h 79.824 #kJ/mol - # Enthalpy of formation: -811.337 #kJ/mol - -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 - -1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ - log_k -15.700 #07NEC/ALT2 - delta_h 144.521 #kJ/mol - # Enthalpy of formation: -1032.471 #kJ/mol - -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 - -1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 - log_k -26.200 #07NEC/ALT2 - delta_h 226.860 #kJ/mol - # Enthalpy of formation: -1235.961 #kJ/mol - -analytic 1.35441E+1 0E+0 -1.18497E+4 0E+0 0E+0 - -1.000HIsa- + 1.000Eu+3 + 3.000H2O - 3.000H+ = Eu(OH)3(HIsa)- - log_k -20.900 #05TIT/WIE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- - log_k -40.700 #07NEC/ALT2 - delta_h 296.791 #kJ/mol - # Enthalpy of formation: -1451.86 #kJ/mol - -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 - -1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ - log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- - log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 - log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) - log_k -7.360 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 - log_k -18.460 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ - log_k 4.960 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- - log_k 7.340 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ - log_k 3.500 #95SPA/BRU - delta_h 15.577 #kJ/mol - # Enthalpy of formation: -1499.094 #kJ/mol - -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 - -1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- - log_k 5.200 #95SPA/BRU - delta_h 27.787 #kJ/mol - # Enthalpy of formation: -2396.224 #kJ/mol - -analytic 1.00681E+1 0E+0 -1.45141E+3 0E+0 0E+0 - -1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ - log_k 4.360 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- - log_k 6.500 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000Br- = EuBr+2 - log_k 0.250 #95SPA/BRU - delta_h 16.223 #kJ/mol - # Enthalpy of formation: -710.518 #kJ/mol - -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 - -1.000Eu+3 + 2.000Br- = EuBr2+ - log_k -0.090 #95SPA/BRU - delta_h 26.498 #kJ/mol - # Enthalpy of formation: -821.653 #kJ/mol - -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 - -1.000Eu+3 + 1.000Cl- = EuCl+2 - log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR - delta_h 21.929 #kJ/mol - # Enthalpy of formation: -750.482 #kJ/mol - -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 - -1.000Eu+3 + 2.000Cl- = EuCl2+ - log_k -0.050 #95SPA/BRU - delta_h 35.334 #kJ/mol - # Enthalpy of formation: -904.158 #kJ/mol - -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 - -1.000Eu+3 + 1.000F- = EuF+2 - log_k 4.330 #07LUO/BYR - delta_h 24.956 #kJ/mol - # Enthalpy of formation: -915.725 #kJ/mol - -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 - -1.000Eu+3 + 2.000F- = EuF2+ - log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR - delta_h 21.483 #kJ/mol - # Enthalpy of formation: -1254.548 #kJ/mol - -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 - -1.000Eu+3 + 3.000F- = EuF3 - log_k 10.600 #95SPA/BRU - delta_h -8.343 #kJ/mol - # Enthalpy of formation: -1619.724 #kJ/mol - -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 - -1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 - log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 - log_k 8.580 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ - log_k 15.540 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000CO3-2 = Fe(CO3) - log_k 5.690 #99CHI3 - delta_h -5.764 #kJ/mol - # Enthalpy of formation: -770.994 #kJ/mol - -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 - -1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 - log_k 7.450 #98KIN in 99CHI3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.45E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 - log_k 24.240 #05GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Cit-3 = Fe(Cit) - log_k 12.650 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- - log_k 10.330 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- - log_k 6.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 - log_k 3.440 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 - log_k 18.150 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 - log_k 43.600 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 - log_k 35.400 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- - log_k 27.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 - log_k 16.020 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ - log_k 24.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 - log_k 30.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ - log_k 2.690 #USGS original - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 - log_k 5.420 #USGS original - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 - log_k 0.360 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) - log_k 10.020 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 - log_k 19.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ - log_k 13.560 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- - log_k 24.920 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) - log_k 29.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- - log_k 18.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) - log_k 12.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 - log_k 9.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) - log_k -3.610 #USGS original - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ - log_k 1.630 #96BOU4 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000HS- = Fe(HS)+ - log_k 4.340 #04CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000HS- = Fe(HS)2 - log_k 6.450 #04CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ - log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 - log_k 12.350 #01SEB/POT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 - log_k 1.300 #82SCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 - log_k 2.100 #82SCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 - log_k 3.600 #82SCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 - log_k 0.950 #HATCHES 8.0 1996 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Nta-3 = Fe(Nta) - log_k 18.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- - log_k 10.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 - log_k 27.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 - log_k 13.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 - log_k 1.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 - log_k 20.840 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 - log_k 6.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- - log_k 14.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 - log_k -0.120 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ - log_k -9.500 #76BAE/MES in 99CHI3 - delta_h 55.304 #kJ/mol - # Enthalpy of formation: -320.526 #kJ/mol - -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 - log_k -2.190 #76BAE/MES in 98CHI - delta_h 43.514 #kJ/mol - # Enthalpy of formation: -291.316 #kJ/mol - -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 - -1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 - log_k -20.600 #76BAE/MES in 99CHI3 - delta_h 119.662 #kJ/mol - # Enthalpy of formation: -541.998 #kJ/mol - -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 - log_k 2.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 - log_k 10.060 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 - log_k -4.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 - log_k 6.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ - log_k -5.670 #76BAE/MES in 98CHI - delta_h 71.546 #kJ/mol - # Enthalpy of formation: -549.114 #kJ/mol - -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 - -1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 - log_k -12.560 #91PEA/BER in 98CHI - delta_h 103.764 #kJ/mol - # Enthalpy of formation: -802.726 #kJ/mol - -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 - -1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 - log_k 8.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- - log_k -31.900 #76BAE/MES in 99CHI3 - delta_h 138.072 #kJ/mol - # Enthalpy of formation: -809.418 #kJ/mol - -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 - -1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- - log_k -21.600 #76BAE/MES in 98CHI - delta_h 133.471 #kJ/mol - # Enthalpy of formation: -1058.849 #kJ/mol - -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 - -1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 - log_k -46.000 #76BAE/MES in 99CHI3 - delta_h 158.797 #kJ/mol - # Enthalpy of formation: -1074.523 #kJ/mol - -analytic -1.818E+1 0E+0 -8.29453E+3 0E+0 0E+0 - -1.000Fe+2 + 1.000Ox-2 = Fe(Ox) - log_k 4.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ - log_k 9.530 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- - log_k 15.750 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 - log_k 6.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 - log_k 20.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 - log_k 5.220 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000SO4-2 = Fe(SO4) - log_k 2.200 #91PEA/BER in 98CHI - delta_h 13.514 #kJ/mol - # Enthalpy of formation: -985.826 #kJ/mol - -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 - -1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ - log_k 4.100 #95BOU in 98CHI - delta_h 16.359 #kJ/mol - # Enthalpy of formation: -941.981 #kJ/mol - -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 - -1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- - log_k 5.400 #91PEA/BER in 98CHI - delta_h 19.248 #kJ/mol - # Enthalpy of formation: -1848.432 #kJ/mol - -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 - -1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ - log_k 11.150 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) - log_k 2.710 #01SEB/POT2 - delta_h -12.601 #kJ/mol - # Enthalpy of formation: -706.101 #kJ/mol - -analytic 5.02403E-1 0E+0 6.58195E+2 0E+0 0E+0 - -2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 - log_k 45.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.5E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 - log_k 68.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.8E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 - log_k -2.950 #91PEA/BER in 98CHI - delta_h 56.484 #kJ/mol - # Enthalpy of formation: -613.175 #kJ/mol - -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 - -3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 - log_k -6.300 #76BAE/MES in 98CHI - delta_h 59.831 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.18193E+0 0E+0 -3.12519E+3 0E+0 0E+0 - -1.000Fe+3 + 1.000Br- = FeBr+2 - log_k 0.700 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Br- = FeBr2+ - log_k 0.900 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH - log_k 10.760 #05GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- - log_k -4.030 #98KIN in 99CHI3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000Cl- = FeCl+ - log_k 0.140 #91PEA/BER in 98CHI - delta_h -0.078 #kJ/mol - # Enthalpy of formation: -257.158 #kJ/mol - -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Cl- = FeCl+2 - log_k 1.400 #95BOU in 98CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000Cl- = FeCl2 - log_k -0.520 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Cl- = FeCl2+ - log_k 2.100 #95BOU in 98CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 3.000Cl- = FeCl3 - log_k 1.130 #90NOR/PLU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 3.000Cl- = FeCl3- - log_k 1.020 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 4.000Cl- = FeCl4- - log_k -0.790 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ - log_k 7.800 #96BAR/PAL - delta_h 19.100 #kJ/mol #96BAR/PAL - # Enthalpy of formation: -908.9 #kJ/mol - -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 - -1.000Fe+2 + 1.000F- = FeF+ - log_k 1.000 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000F- = FeF+2 - log_k 6.130 #92PEA/BER in 98CHI - delta_h 11.297 #kJ/mol - # Enthalpy of formation: -373.053 #kJ/mol - -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 - -1.000Fe+3 + 2.000F- = FeF2+ - log_k 10.800 #92PEA/BER in 98CHI - delta_h 19.665 #kJ/mol - # Enthalpy of formation: -700.035 #kJ/mol - -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 - -1.000Fe+3 + 3.000F- = FeF3 - log_k 14.000 #92PEA/BER in 98CHI - delta_h 22.595 #kJ/mol - # Enthalpy of formation: -1032.455 #kJ/mol - -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 - -1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ - log_k 26.000 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ - log_k 11.770 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 - log_k 4.470 #90NOR/PLU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000I- = FeI+2 - log_k 2.100 #96BOU2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ - log_k 3.900 #82SCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Scn- = FeScn+2 - log_k 3.100 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Adipate-2 = H(Adipate)- - log_k 5.450 #04MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 - log_k -23.620 #79IVA/VOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000AsO4-3 = H(AsO4)-2 - log_k 11.600 - delta_h -18.200 #kJ/mol - # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG - -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 - -1.000H+ + 1.000Cit-3 = H(Cit)-2 - log_k 6.360 #05HUM/AND - delta_h 3.300 #kJ/mol - # Enthalpy of formation: -1516.62 #kJ/mol - -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 - -1.000H+ + 1.000Edta-4 = H(Edta)-3 - log_k 11.240 #05HUM/AND - delta_h -19.800 #kJ/mol - # Enthalpy of formation: -1724.6 #kJ/mol - -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 - -1.000H+ + 1.000Malonate-2 = H(Malonate)- - log_k 5.710 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Nta-3 = H(Nta)-2 - log_k 10.280 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Ox-2 = H(Ox)- - log_k 4.250 #05HUM/AND - delta_h 7.300 #kJ/mol - # Enthalpy of formation: -823.36 #kJ/mol - -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 - -1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 - log_k 9.400 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000S2O3-2 = H(S2O3)- - log_k 1.720 #04CHI - delta_h 8.253 #kJ/mol - # Enthalpy of formation: -644.033 #kJ/mol - -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 - -1.000H+ + 1.000SO3-2 = H(SO3)- - log_k 7.170 #85GOL/PAR - delta_h 3.668 #kJ/mol - # Enthalpy of formation: -627.392 #kJ/mol - -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 - -1.000H+ + 1.000SO4-2 = H(SO4)- - log_k 1.980 - delta_h 22.440 #kJ/mol - # Enthalpy of formation: -886.9 #kJ/mol - -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 - -1.000H+ + 1.000SeO3-2 = H(SeO3)- - log_k 8.360 #05OLI/NOL - delta_h -5.170 #kJ/mol - # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL - -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 - -1.000H+ + 1.000SeO4-2 = H(SeO4)- - log_k 1.750 #05OLI/NOL - delta_h 20.800 #kJ/mol #05OLI/NOL - # Enthalpy of formation: -582.7 #kJ/mol - -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 - -1.000H+ + 1.000Suberate-2 = H(Suberate)- - log_k 5.400 #31GAN/ING - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Succinat-2 = H(Succinat)- - log_k 5.710 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Adipate-2 = H2(Adipate) - log_k 9.890 #04MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- - log_k -9.220 - delta_h 27.410 #kJ/mol - # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG - -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 - -2.000H+ + 1.000AsO4-3 = H2(AsO4)- - log_k 18.370 - delta_h -21.420 #kJ/mol - # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG - -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 - -2.000H+ + 1.000Cit-3 = H2(Cit)- - log_k 11.140 #05HUM/AND - delta_h 0.900 #kJ/mol - # Enthalpy of formation: -1519.02 #kJ/mol - -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 - -2.000H+ + 1.000Edta-4 = H2(Edta)-2 - log_k 18.040 #05HUM/AND - delta_h -35.000 #kJ/mol - # Enthalpy of formation: -1739.8 #kJ/mol - -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 - -2.000H+ + 1.000Malonate-2 = H2(Malonate) - log_k 8.670 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Nta-3 = H2(Nta)- - log_k 13.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Ox-2 = H2(Ox) - log_k 5.650 #05HUM/AND - delta_h 10.600 #kJ/mol #05HUM/AND - # Enthalpy of formation: -820.06 #kJ/mol - -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 - -2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 - log_k 16.050 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000S2O3-2 = H2(S2O3) - log_k 2.320 #04CHI - delta_h 22.917 #kJ/mol - # Enthalpy of formation: -629.369 #kJ/mol - -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 - -2.000H+ + 1.000SO3-2 = H2(SO3) - log_k 9.030 #85GOL/PAR - delta_h 21.453 #kJ/mol - # Enthalpy of formation: -609.607 #kJ/mol - -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 - -2.000H+ + 1.000SeO3-2 = H2(SeO3) - log_k 11.000 #05OLI/NOL - delta_h 1.840 #kJ/mol - # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL - -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 - -- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 - log_k -23.140 #92GRE/FUG - delta_h 75.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1386.194 #kJ/mol - -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 - -2.000H+ + 1.000Suberate-2 = H2(Suberate) - log_k 9.920 #31GAN/ING - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Succinat-2 = H2(Succinat) - log_k 9.950 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000CrO4-2 = H2CrO4 - log_k 6.320 #76BAE/MES, 04CHI - delta_h 39.596 #kJ/mol - # Enthalpy of formation: -839.404 #kJ/mol - -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 - -2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- - log_k 9.020 - delta_h -51.490 #kJ/mol - # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL - -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 - -1.000H+ + 1.000HGlu- = H2Glu - log_k 3.900 #98ZUB/CAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000HIsa- = H2Isa - log_k 4.000 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000MoO4-2 = H2MoO4 - log_k 8.150 #68SAS/SIL, 64AVE/ANA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Phthalat-2 = H2Phthalat - log_k 8.320 #10RIC/SAB1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000HS- = H2S - log_k 6.990 - delta_h -22.300 #kJ/mol - # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG - -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 - -2.000H+ + 1.000S2O4-2 = H2S2O4 - log_k 2.800 #04CHI - delta_h 20.207 #kJ/mol - # Enthalpy of formation: -733.293 #kJ/mol - -analytic 6.34011E+0 0E+0 -1.05548E+3 0E+0 0E+0 - -1.000H+ + 1.000HSe- = H2Se - log_k 3.850 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL - -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000AsO4-3 = H3(AsO4) - log_k 20.630 - delta_h -14.360 #kJ/mol - # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG - -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 - -3.000H+ + 1.000Cit-3 = H3(Cit) - log_k 14.270 #05HUM/AND - delta_h -3.600 #kJ/mol - # Enthalpy of formation: -1523.52 #kJ/mol - -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 - -3.000H+ + 1.000Edta-4 = H3(Edta)- - log_k 21.190 #05HUM/AND - delta_h -27.900 #kJ/mol - # Enthalpy of formation: -1732.7 #kJ/mol - -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 - -3.000H+ + 1.000Nta-3 = H3(Nta) - log_k 15.330 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000H2(PO4)- = H3(PO4) - log_k 2.140 #92GRE/FUG - delta_h 8.480 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1294.12 #kJ/mol - -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 - -3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- - log_k 18.300 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- - log_k -9.840 #06BLA/PIA - delta_h 29.363 #kJ/mol - # Enthalpy of formation: -1431.831 #kJ/mol - -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 - -4.000H+ + 1.000Edta-4 = H4(Edta) - log_k 23.420 #05HUM/AND - delta_h -26.000 #kJ/mol - # Enthalpy of formation: -1730.8 #kJ/mol - -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 - -4.000H+ + 1.000Nta-3 = H4(Nta)+ - log_k 16.130 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 - -4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) - log_k 19.300 #92GRE/FUG - delta_h 6.684 #kJ/mol - # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG - -analytic 2.0471E+1 0E+0 -3.49129E+2 0E+0 0E+0 - -5.000H+ + 1.000Edta-4 = H5(Edta)+ - log_k 24.720 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 - -6.000H+ + 1.000Edta-4 = H6(Edta)+2 - log_k 24.220 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Acetate- = HAcetate - log_k 4.760 - delta_h 0.250 #kJ/mol - # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA - -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 - -1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- - log_k 9.170 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000CO3-2 = HCO3- - log_k 10.330 - delta_h -14.700 #kJ/mol - # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG - -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 - -1.000H+ + 1.000Cl- = HCl - log_k -0.710 #97TAG/ZOT - delta_h -12.298 #kJ/mol - # Enthalpy of formation: -179.378 #kJ/mol - -analytic -2.86451E+0 0E+0 6.42368E+2 0E+0 0E+0 - -1.000H+ + 1.000CrO4-2 = HCrO4- - log_k 6.520 #87PAL/WES, 04CHI - delta_h 6.016 #kJ/mol - # Enthalpy of formation: -872.984 #kJ/mol - -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 - -1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 - log_k 6.370 - delta_h -36.390 #kJ/mol - # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP - -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 - -1.000H+ + 1.000MoO4-2 = HMoO4- - log_k 4.110 #68SAS/SIL, 64AVE/ANA - delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -938.424 #kJ/mol - -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 - -- 1.000H+ + 1.000H2(PO4)- = HPO4-2 - log_k -7.210 - delta_h 3.600 #kJ/mol - # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG - -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 - -1.000H+ + 1.000Phthalat-2 = HPhthalat- - log_k 5.340 #10RIC/SAB1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000S2O4-2 = HS2O4- - log_k 2.500 #04CHI - delta_h 3.834 #kJ/mol - # Enthalpy of formation: -749.666 #kJ/mol - -analytic 3.17169E+0 0E+0 -2.00263E+2 0E+0 0E+0 - -1.000H+ + 1.000SO4-2 + 0.500O2 = HSO5- - log_k -17.220 - delta_h 139.777 #kJ/mol - # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL - -analytic 7.26784E+0 0E+0 -7.30105E+3 0E+0 0E+0 - -4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 - log_k 42.900 #analogy with Zr - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 - -2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 - log_k 2.490 #65DES/KHO recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 - log_k -0.200 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 - log_k -11.200 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 - -- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- - log_k -20.300 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 - -- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 - log_k -32.800 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 - -2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 - log_k 10.110 #65DES/KHO recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Br- + 1.000Hf+4 = HfBr+3 - log_k 0.380 #67HAL/POH recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Cl- + 1.000Hf+4 = HfCl+3 - log_k 2.200 #65DES/KHO and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Cl- + 1.000Hf+4 = HfCl2+2 - log_k 2.050 #65DES/KHO and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 - -1.000F- + 1.000Hf+4 = HfF+3 - log_k 9.290 #05SAW/THA and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 - -2.000F- + 1.000Hf+4 = HfF2+2 - log_k 17.850 #05SAW/THA and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 - -3.000F- + 1.000Hf+4 = HfF3+ - log_k 25.080 #05SAW/THA and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 - -4.000F- + 1.000Hf+4 = HfF4 - log_k 31.410 #05SAW/THA and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 - -1.000I- + 1.000Hf+4 = HfI+3 - log_k 0.020 #67HAL/POH recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 - -1.000NO3- + 1.000Hf+4 = HfNO3+3 - log_k 1.850 #65DES/KHO 69HAL/SMO recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SO4-2 + 1.000Hf+4 = HfSO4+2 - log_k 6.060 #65DES/KHO recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Hg(SeCn)2 - log_k 134.330 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3433E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Hg(SeCn)3- - log_k 194.850 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9485E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Hg(SeCn)4-2 - log_k 253.370 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.5337E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 + 2.000SeO3-2 = Hg(SeO3)2-2 - log_k 14.850 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.485E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 - 1.000H+ + 1.000HSe- = HgSe - log_k 37.590 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.759E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 - 2.000H+ + 2.000HSe- = HgSe2-2 - log_k 32.630 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.263E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ - log_k 8.000 #95SPA/BRU - delta_h 168.562 #kJ/mol - # Enthalpy of formation: -1213.71 #kJ/mol - -analytic 3.75308E+1 0E+0 -8.80459E+3 0E+0 0E+0 - -1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- - log_k 13.300 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 - log_k 14.800 #05VER/VIT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 - log_k 2.300 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 - log_k 12.500 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ - log_k -1.410 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- - log_k -4.520 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 - log_k 0.500 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 - log_k -7.900 #95SPA/BRU - delta_h 79.900 #kJ/mol - # Enthalpy of formation: -912.972 #kJ/mol - -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ - log_k -15.700 #07NEC/ALT2 - delta_h 143.846 #kJ/mol - # Enthalpy of formation: -1134.856 #kJ/mol - -analytic 9.5007E+0 0E+0 -7.51359E+3 0E+0 0E+0 - -- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 - log_k -26.200 #07NEC/ALT2 - delta_h 226.067 #kJ/mol - # Enthalpy of formation: -1338.465 #kJ/mol - -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 - -- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- - log_k -40.700 #07NEC/ALT2 - delta_h 295.822 #kJ/mol - # Enthalpy of formation: -1554.54 #kJ/mol - -analytic 1.11257E+1 0E+0 -1.54518E+4 0E+0 0E+0 - -- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) - log_k -6.960 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 - log_k -17.820 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ - log_k 3.400 #95SPA/BRU - delta_h 15.387 #kJ/mol - # Enthalpy of formation: -1600.995 #kJ/mol - -analytic 6.09568E+0 0E+0 -8.03718E+2 0E+0 0E+0 - -1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- - log_k 4.900 #95SPA/BRU - delta_h 23.670 #kJ/mol - # Enthalpy of formation: -2502.052 #kJ/mol - -analytic 9.0468E+0 0E+0 -1.23637E+3 0E+0 0E+0 - -1.000Ho+3 + 1.000Cl- = HoCl+2 - log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR - delta_h 22.013 #kJ/mol - # Enthalpy of formation: -852.109 #kJ/mol - -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 - -1.000Ho+3 + 2.000Cl- = HoCl2+ - log_k -0.290 #81TUR/WHI - delta_h 36.300 #kJ/mol - # Enthalpy of formation: -1004.902 #kJ/mol - -analytic 6.06948E+0 0E+0 -1.89608E+3 0E+0 0E+0 - -1.000Ho+3 + 1.000F- = HoF+2 - log_k 4.330 #07LUO/BYR - delta_h 25.761 #kJ/mol - # Enthalpy of formation: -1016.631 #kJ/mol - -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 - -1.000Ho+3 + 2.000F- = HoF2+ - log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR - delta_h 21.110 #kJ/mol #04LUO/MIL - # Enthalpy of formation: -1356.632 #kJ/mol - -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 - -- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 - log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 - -3.000I- - 1.000H2O + 2.000H+ + 0.500O2 = I3- - log_k 24.820 - delta_h -160.886 #kJ/mol - # Enthalpy of formation: -51.463 #kJ/mol - -analytic -3.36598E+0 0E+0 8.40365E+3 0E+0 0E+0 - -2.000Cl- + 1.000I- - 1.000H2O + 2.000H+ + 0.500O2 = ICl2- - log_k 16.190 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.619E+1 0E+0 0E+0 0E+0 0E+0 - -1.000I- + 0.500O2 = IO- - log_k -1.010 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.01E+0 0E+0 0E+0 0E+0 0E+0 - -1.000I- + 2.000O2 = IO4- - log_k 6.980 - delta_h -70.413 #kJ/mol - # Enthalpy of formation: -151.461 #kJ/mol - -analytic -5.35581E+0 0E+0 3.67792E+3 0E+0 0E+0 - -1.000K+ + 1.000Edta-4 = K(Edta)-3 - log_k 1.800 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- - log_k 10.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 - -1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- - log_k -6.400 #97MAR/SMI - delta_h 31.589 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -1523.151 #kJ/mol - -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 - -1.000K+ + 1.000IO3- = K(IO3) - log_k 0.020 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 - -1.000K+ + 1.000Nta-3 = K(Nta)-2 - log_k 1.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 - log_k 2.100 #76MAR/SMI - delta_h 7.113 #kJ/mol #76MAR/SMI - # Enthalpy of formation: -2531.921 #kJ/mol - -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 - -1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 - log_k -24.220 - delta_h 211.675 #kJ/mol - # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 - -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 - -1.000K+ + 1.000H2(PO4)- = KH2PO4 - log_k 0.440 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000K+ + 1.000I- = KI - log_k -1.570 #estimation NEA87 08/2/95 - delta_h 9.011 #kJ/mol - # Enthalpy of formation: -299.909 #kJ/mol - -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 - -1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 - log_k -18.260 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000CO3-2 = Mg(CO3) - log_k 2.980 #97SVE/SHO - delta_h 8.804 #kJ/mol - # Enthalpy of formation: -1133.426 #kJ/mol - -analytic 4.52239E+0 0E+0 -4.59864E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- - log_k 4.810 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 - log_k 10.900 #05HUM/AND - delta_h 19.800 #kJ/mol - # Enthalpy of formation: -2152 #kJ/mol - -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 - -1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ - log_k 12.450 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ - log_k 1.170 #81TUR/WHI - delta_h 13.514 #kJ/mol #96BOU1 - # Enthalpy of formation: -1756.086 #kJ/mol - -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 - -1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ - log_k -8.580 #97SVE/SHO - delta_h 27.114 #kJ/mol - # Enthalpy of formation: -1901.08 #kJ/mol - -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ - log_k 11.370 #95SHO/KOR - delta_h -12.859 #kJ/mol - # Enthalpy of formation: -1155.089 #kJ/mol - -analytic 9.1172E+0 0E+0 6.71671E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) - log_k 8.960 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- - log_k 15.400 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ - log_k 7.050 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) - log_k -4.300 #76SMI/MAR - delta_h 16.152 #kJ/mol #76SMI/MAR - # Enthalpy of formation: -1753.448 #kJ/mol - -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ - log_k 6.720 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000IO3- = Mg(IO3)+ - log_k 0.700 #estimation NEA87 08/2/95 ; - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) - log_k 2.860 #76KLA/OST - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 - log_k 0.100 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -548.148 #kJ/mol - -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 - log_k -0.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -710.444 #kJ/mol - -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 - log_k -1.000 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -791.592 #kJ/mol - -analytic -1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- - log_k 6.790 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ - log_k -11.680 #97SHO/SAS2 - delta_h 62.835 #kJ/mol - # Enthalpy of formation: -689.995 #kJ/mol - -analytic -6.71797E-1 0E+0 -3.2821E+3 0E+0 0E+0 - -1.000Mg+2 + 1.000Ox-2 = Mg(Ox) - log_k 3.560 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 - log_k 5.170 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- - log_k -14.710 #81TUR/WHI - delta_h 31.170 #kJ/mol #96BOU1 - # Enthalpy of formation: -1738.43 #kJ/mol - -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 - -1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 - log_k 7.200 #76SMI/MAR - delta_h 12.542 #kJ/mol - # Enthalpy of formation: -2741.352 #kJ/mol - -analytic 9.39726E+0 0E+0 -6.55113E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) - log_k 1.820 #76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000SO4-2 = Mg(SO4) - log_k 2.230 #76SMI/MAR - delta_h 5.858 #kJ/mol #76SMI/MAR - # Enthalpy of formation: -1370.482 #kJ/mol - -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) - log_k 2.200 #05OLI/NOL - delta_h -6.614 #kJ/mol - # Enthalpy of formation: -1077.114 #kJ/mol - -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) - log_k 2.270 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 - -4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 - log_k -39.750 #76BAE/MES - delta_h 229.186 #kJ/mol - # Enthalpy of formation: -2782.134 #kJ/mol - -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 - -1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ - log_k 1.600 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Br- = MgBr+ - log_k -0.140 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Cl- = MgCl+ - log_k 0.350 #96BOU1 - delta_h -1.729 #kJ/mol - # Enthalpy of formation: -635.809 #kJ/mol - -analytic 4.70926E-2 0E+0 9.03118E+1 0E+0 0E+0 - -1.000Mg+2 + 1.000F- = MgF+ - log_k 1.800 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel - delta_h 13.389 #kJ/mol - # Enthalpy of formation: -788.961 #kJ/mol - -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000I- = MgI+ - log_k 0.180 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 2.000I- = MgI2 - log_k 0.030 #estimation NEA87 08/2/95 ; - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000CO3-2 = Mn(CO3) - log_k 6.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ - log_k 11.610 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) - log_k -3.260 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 - log_k -9.120 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000IO3- = Mn(IO3)+ - log_k 0.840 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 2.000IO3- = Mn(IO3)2 - log_k 0.130 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 - log_k 0.700 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 - log_k 1.200 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000NO3- = Mn(NO3)+ - log_k 0.160 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 2.000NO3- = Mn(NO3)2 - log_k 0.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ - log_k -10.590 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 - log_k -22.200 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- - log_k -34.800 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 - log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 - log_k 6.000 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) - log_k 1.900 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000SO4-2 = Mn(SO4) - log_k 2.250 #95CHI - delta_h 14.100 #kJ/mol - # Enthalpy of formation: -1115.99 #kJ/mol - -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 - -1.000Mn+2 + 1.000Scn- = Mn(Scn)+ - log_k 1.400 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) - log_k 2.430 #05OLI/NOL - delta_h -1.282 #kJ/mol - # Enthalpy of formation: -825.582 #kJ/mol - -analytic 2.2054E+0 0E+0 6.69634E+1 0E+0 0E+0 - -1.000Mn+2 - 0.500H2O + 1.000H+ + 0.250O2 = Mn+3 - log_k -4.015 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.015E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 - log_k -10.100 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ - log_k -24.900 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000Br- = MnBr+ - log_k 0.130 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000Cl- = MnCl+ - log_k 0.300 - delta_h 18.466 #kJ/mol - # Enthalpy of formation: -369.364 #kJ/mol - -analytic 3.5351E+0 0E+0 -9.64545E+2 0E+0 0E+0 - -1.000Mn+2 + 2.000Cl- = MnCl2 - log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 3.000Cl- = MnCl3- - log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000F- = MnF+ - log_k 0.850 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 2.000F- = MnF2 - log_k 9.040 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 3.000F- = MnF3- - log_k 11.640 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 4.000F- = MnF4-2 - log_k 13.400 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 5.000F- = MnF5-3 - log_k 14.700 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 6.000F- = MnF6-4 - log_k 15.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000I- = MnI+ - log_k 0.230 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 3.000H+ + 1.500H2O + 1.250O2 = MnO4- - log_k -20.305 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - delta_h 123.253 #kJ/mol - # Enthalpy of formation: -541.41 #kJ/mol - -analytic 1.28788E+0 0E+0 -6.43792E+3 0E+0 0E+0 - -1.000Mn+2 - 4.000H+ + 2.000H2O + 1.000O2 = MnO4-2 - log_k -32.420 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - delta_h 151.840 #kJ/mol - # Enthalpy of formation: -652.704 #kJ/mol - -analytic -5.81881E+0 0E+0 -7.93114E+3 0E+0 0E+0 - -1.000Mn+2 - 5.000H+ + 2.500H2O + 0.750O2 = MnO4-3 - log_k -48.515 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.8515E+1 0E+0 0E+0 0E+0 0E+0 - -5.000H+ + 1.000MoO4-2 - 2.500H2O - 0.750O2 = Mo+3 - log_k -42.725 #68SAS/SIL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.2725E+1 0E+0 0E+0 0E+0 0E+0 - -34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 - log_k 196.300 #68SAS/SIL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 - -5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ - log_k 19.000 #68SAS/SIL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 - -11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 - log_k 66.480 #68SAS/SIL, 64AVE/ANA - delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -6058.269 #kJ/mol - -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 - -10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 - log_k 62.710 #68SAS/SIL, 64AVE/ANA - delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -6055.759 #kJ/mol - -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 - -9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 - log_k 57.210 #68SAS/SIL, 64AVE/ANA - delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -6059.106 #kJ/mol - -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 - -8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 - log_k 50.350 #68SAS/SIL, 64AVE/ANA - delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -6069.984 #kJ/mol - -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 - -1.000H+ + 1.000NH3 = NH4+ - log_k 9.230 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG - -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ + 1.000CO3-2 = Na(CO3)- - log_k 1.270 #90NOR/PLU - delta_h 37.279 #kJ/mol #90NOR/PLU - # Enthalpy of formation: -878.291 #kJ/mol - -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 - -1.000Na+ + 1.000Edta-4 = Na(Edta)-3 - log_k 2.800 #05HUM/AND - delta_h -4.000 #kJ/mol - # Enthalpy of formation: -1949.14 #kJ/mol - -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 - -1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) - log_k 10.080 #90NOR/PLU - delta_h -26.127 #kJ/mol - # Enthalpy of formation: -941.697 #kJ/mol - -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 - -1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- - log_k 10.320 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- - log_k -6.340 #97MAR/SMI - delta_h 34.936 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -1508.004 #kJ/mol - -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 - -1.000Na+ + 1.000IO3- = Na(IO3) - log_k 0.060 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ + 1.000Nta-3 = Na(Nta)-2 - log_k 1.880 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ + 1.000S2O3-2 = Na(S2O3)- - log_k 0.610 - delta_h 4.656 #kJ/mol - # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA - -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 - -2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 - log_k 2.290 #76SMI/MAR - delta_h 5.858 #kJ/mol #76SMI/MAR - # Enthalpy of formation: -2761.716 #kJ/mol - -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 - -1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 - log_k -23.630 - delta_h 190.348 #kJ/mol - # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL - -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 - -1.000Na+ + 1.000B(OH)4- = NaB(OH)4 - log_k -0.100 - delta_h 1.226 #kJ/mol - # Enthalpy of formation: -1584.23 #kJ/mol - -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 - -1.000Na+ + 1.000F- = NaF - log_k -0.450 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel - delta_h -12.552 #kJ/mol - # Enthalpy of formation: -588.242 #kJ/mol - -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 - -1.000Na+ + 1.000H2(PO4)- = NaH2PO4 - log_k 0.410 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ + 1.000I- = NaI - log_k -1.520 #estimation NEA87 08/2/95 - delta_h 7.252 #kJ/mol - # Enthalpy of formation: -289.868 #kJ/mol - -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 - -1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 - log_k -18.070 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 - log_k 7.500 #97PEI/NGU - delta_h -10.230 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -1078.405 #kJ/mol - -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 - -2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ - log_k 6.640 #97PEI/NGU - delta_h -35.350 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -1389.355 #kJ/mol - -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 - -1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 - log_k 5.080 #97PEI/NGU - delta_h -13.390 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -1653.225 #kJ/mol - -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 - -- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 - log_k -8.880 #97PEI/NGU - delta_h 10.170 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -2201.325 #kJ/mol - -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 - -5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ - log_k 25.640 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) - log_k 13.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 - -4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- - log_k 20.960 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- - log_k 10.940 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ - log_k 1.340 #11RIC/GRI - delta_h -28.257 #kJ/mol - # Enthalpy of formation: -569.279 #kJ/mol - -analytic -3.61041E+0 0E+0 1.47596E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000CO3-2 = Ni(CO3) - log_k 4.200 #03BAE/BRA in 05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 - log_k 6.200 #03BAE/BRA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- - log_k 6.760 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 - log_k 8.500 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 - log_k 30.200 - delta_h -180.700 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 353.688 #kJ/mol - -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 - -1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 - log_k 28.500 - delta_h -191.100 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 490.638 #kJ/mol - -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 - log_k 20.540 #05HUM/AND - delta_h -26.100 #kJ/mol - # Enthalpy of formation: -1785.912 #kJ/mol - -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 - -1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ - log_k 13.190 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ - log_k 11.730 #03BAE/BRA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) - log_k 10.520 #05HUM/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- - log_k 24.200 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ - log_k 2.800 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) - log_k -4.160 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000HS- = Ni(HS)2 - log_k 11.100 #02HUM/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) - log_k 4.390 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 - log_k 8.150 #98KHA/RAD - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 - log_k 2.610 #70LET - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 - log_k 4.760 #70LET - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 - log_k 6.790 #70LET - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 - log_k 8.340 #70LET - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000NO3- = Ni(NO3)+ - log_k 0.500 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000NO3- = Ni(NO3)2 - log_k -0.600 #76SMI/MAR in 89BAE/McK - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- - log_k 12.750 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 - log_k 16.950 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 - log_k 1.470 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ - log_k -9.540 #05GAM/BUG - delta_h 53.800 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -287.042 #kJ/mol - -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 - -1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 - log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 - log_k -23.240 #95LEM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000HIsa- + 3.000H2O - 3.000H+ = Ni(OH)3(HIsa)-2 - log_k -26.500 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- - log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG - delta_h 121.200 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -791.302 #kJ/mol - -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000Ox-2 = Ni(Ox) - log_k 5.190 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -885.672 #kJ/mol - -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 - log_k 7.640 #05HUM/AND - delta_h -7.800 #kJ/mol - # Enthalpy of formation: -1724.132 #kJ/mol - -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 - -1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) - log_k 3.000 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 - log_k 8.730 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) - log_k 2.060 #51DEU/HEI in 64SIL/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000SO4-2 = Ni(SO4) - log_k 2.350 #05GAM/BUG - delta_h 5.660 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -958.692 #kJ/mol - -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 - -1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 - log_k 3.010 #89BAE/McK - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Scn- = Ni(Scn)+ - log_k 1.810 - delta_h -11.800 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 9.588 #kJ/mol - -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 - -1.000Ni+2 + 2.000Scn- = Ni(Scn)2 - log_k 2.690 - delta_h -21.000 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 76.788 #kJ/mol - -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 - -1.000Ni+2 + 3.000Scn- = Ni(Scn)3- - log_k 3.020 - delta_h -29.000 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 145.188 #kJ/mol - -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Ni(SeCn)+ - log_k 57.790 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.779E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Ni(SeCn)2 - log_k 114.270 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1427E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) - log_k 2.670 #05OLI/NOL - delta_h -0.675 #kJ/mol - # Enthalpy of formation: -659.187 #kJ/mol - -analytic 2.55175E+0 0E+0 3.52577E+1 0E+0 0E+0 - -2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 - log_k -10.600 #05GAM/BUG - delta_h 45.900 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -349.954 #kJ/mol - -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 - -4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 - log_k -27.520 #05GAM/BUG - delta_h 190.000 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -1173.368 #kJ/mol - -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000Cl- = NiCl+ - log_k 0.080 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000F- = NiF+ - log_k 1.430 #05GAM/BUG - delta_h 9.500 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -380.862 #kJ/mol - -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 - log_k 14.500 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- - log_k 14.540 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000HS- = NiHS+ - log_k 5.500 #02HUM/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 - log_k 5.830 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 - log_k 10.000 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- - log_k 3.820 #93ERI/NDA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 1.000CO3-2 = Np(CO3)+ - log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii - delta_h 156.370 #kJ/mol - # Enthalpy of formation: -1046.044 #kJ/mol - -analytic 3.50648E+1 0E+0 -8.16776E+3 0E+0 0E+0 - -1.000Np+3 + 2.000CO3-2 = Np(CO3)2- - log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 - log_k 15.660 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 - log_k 36.680 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 - log_k 35.610 #01LEM/FUG - delta_h -1.612 #kJ/mol - # Enthalpy of formation: -3933.784 #kJ/mol - -analytic 3.53276E+1 0E+0 8.42005E+1 0E+0 0E+0 - -1.000Np+4 + 1.000Edta-4 = Np(Edta) - log_k 31.200 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 1.000Edta-4 = Np(Edta)- - log_k 19.900 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- - log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000NO3- = Np(NO3)+3 - log_k 1.900 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 1.000Nta-3 = Np(Nta) - log_k 13.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Nta-3 = Np(Nta)+ - log_k 20.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 - log_k 36.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 - log_k -6.800 #01LEM/FUG - delta_h 77.089 #kJ/mol - # Enthalpy of formation: -735.925 #kJ/mol - -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 - -1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 - log_k 0.550 #03GUI/FAN - delta_h 38.192 #kJ/mol - # Enthalpy of formation: -803.66 #kJ/mol - -analytic 7.24094E+0 0E+0 -1.9949E+3 0E+0 0E+0 - -1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 - log_k 15.170 #99RAI/HES2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ - log_k -17.000 #80ALL/KIP - delta_h 155.529 #kJ/mol - # Enthalpy of formation: -943.315 #kJ/mol - -analytic 1.02475E+1 0E+0 -8.12383E+3 0E+0 0E+0 - -1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 - log_k 0.350 #03GUI/FAN - delta_h 54.530 #kJ/mol - # Enthalpy of formation: -1073.152 #kJ/mol - -analytic 9.90323E+0 0E+0 -2.8483E+3 0E+0 0E+0 - -1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 - log_k -27.000 #80ALL/KIP - delta_h 235.824 #kJ/mol - # Enthalpy of formation: -1148.85 #kJ/mol - -analytic 1.43145E+1 0E+0 -1.23179E+4 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) - log_k 3.270 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) - log_k 3.270 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- - log_k 5.380 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ - log_k -2.800 #01NEC/KIM, 99NEC - delta_h 74.932 #kJ/mol - # Enthalpy of formation: -1338.58 #kJ/mol - -analytic 1.03275E+1 0E+0 -3.91397E+3 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 - log_k -8.300 #03GUI/FAN - delta_h 101.442 #kJ/mol - # Enthalpy of formation: -1597.9 #kJ/mol - -analytic 9.47185E+0 0E+0 -5.29868E+3 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 - log_k -6.830 #93ERI/NDA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- - log_k -3.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- - log_k -4.060 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 - log_k -2.200 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 - log_k 11.160 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 2.000Ox-2 = Np(Ox)2 - log_k 19.940 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 - log_k 25.190 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 - log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 1.000SO4-2 = Np(SO4)+ - log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii - delta_h 17.889 #kJ/mol - # Enthalpy of formation: -1418.638 #kJ/mol - -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 - -1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 - log_k 6.850 #01LEM/FUG - delta_h 29.840 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1435.522 #kJ/mol #01LEM/FUG - -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 - -1.000Np+4 + 2.000SO4-2 = Np(SO4)2 - log_k 11.050 #01LEM/FUG - delta_h 55.380 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2319.322 #kJ/mol - -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 - -1.000Np+3 + 2.000SO4-2 = Np(SO4)2- - log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Br- = NpBr+3 - log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Cl- = NpCl+3 - log_k 1.500 #01LEM/FUG - delta_h 24.173 #kJ/mol - # Enthalpy of formation: -698.929 #kJ/mol - -analytic 5.73492E+0 0E+0 -1.26264E+3 0E+0 0E+0 - -1.000Np+4 + 1.000F- = NpF+3 - log_k 8.960 #01LEM/FUG - delta_h 1.500 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -889.872 #kJ/mol - -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 - -1.000Np+4 + 2.000F- = NpF2+2 - log_k 15.700 #01LEM/FUG - delta_h 15.930 #kJ/mol - # Enthalpy of formation: -1210.792 #kJ/mol - -analytic 1.84908E+1 0E+0 -8.32081E+2 0E+0 0E+0 - -1.000Np+4 + 3.000F- = NpF3+ - log_k 20.050 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 4.000F- = NpF4 - log_k 25.950 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ - log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000I- = NpI+3 - log_k 1.500 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) - log_k 1.320 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- - log_k 3.420 #09TAK/TAK - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 - log_k 3.570 #09TAK/TAK - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) - log_k 9.320 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 - log_k -7.690 #99CHO/BRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- - log_k 4.960 #01LEM/FUG - delta_h 59.904 #kJ/mol - # Enthalpy of formation: -1593.507 #kJ/mol - -analytic 1.54547E+1 0E+0 -3.129E+3 0E+0 0E+0 - -1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 - log_k 16.520 #01LEM/FUG - delta_h 13.776 #kJ/mol - # Enthalpy of formation: -2197.417 #kJ/mol - -analytic 1.89334E+1 0E+0 -7.1957E+2 0E+0 0E+0 - -1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 - log_k 6.530 #01LEM/FUG - delta_h 39.027 #kJ/mol - # Enthalpy of formation: -2289.614 #kJ/mol - -analytic 1.33672E+1 0E+0 -2.03852E+3 0E+0 0E+0 - -1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 - log_k -5.310 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 - log_k 19.370 - delta_h -41.900 #kJ/mol - # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG - -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 - -1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 - log_k 5.500 - delta_h -13.249 #kJ/mol - # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG - -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 - -1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 - log_k 3.680 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 - log_k 9.230 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- - log_k 22.510 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 - log_k 17.060 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- - log_k 11.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) - log_k -1.010 #01LEM/FUG - delta_h 92.209 #kJ/mol - # Enthalpy of formation: -2071.124 #kJ/mol - -analytic 1.51443E+1 0E+0 -4.8164E+3 0E+0 0E+0 - -1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 - log_k -4.920 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ - log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- - log_k 11.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 - log_k 7.460 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) - log_k -11.300 #01LEM/FUG - delta_h 64.785 #kJ/mol - # Enthalpy of formation: -1199.226 #kJ/mol - -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 - -1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 - log_k -4.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ - log_k -5.100 #01LEM/FUG - delta_h 42.957 #kJ/mol - # Enthalpy of formation: -1103.606 #kJ/mol - -analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0 - -1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- - log_k -23.600 #01LEM/FUG - delta_h 118.610 #kJ/mol - # Enthalpy of formation: -1431.23 #kJ/mol - -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 - -1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- - log_k 3.900 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 - log_k 5.800 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) - log_k 3.280 #01LEM/FUG - delta_h 16.700 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1753.373 #kJ/mol - -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 - -1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- - log_k 0.440 #01LEM/FUG - delta_h 23.200 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1864.321 #kJ/mol - -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 - -1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 - log_k 4.700 #01LEM/FUG - delta_h 26.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2653.413 #kJ/mol - -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 - -1.000NpO2+ + 1.000Cl- = NpO2Cl - log_k -0.930 #94NEC/KIM - delta_h 25.972 #kJ/mol - # Enthalpy of formation: -1119.289 #kJ/mol - -analytic 3.62009E+0 0E+0 -1.35661E+3 0E+0 0E+0 - -1.000NpO2+2 + 1.000Cl- = NpO2Cl+ - log_k 0.400 #01LEM/FUG - delta_h 8.387 #kJ/mol - # Enthalpy of formation: -1019.426 #kJ/mol - -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 - -1.000NpO2+ + 1.000F- = NpO2F - log_k 1.200 #01LEM/FUG - delta_h 40.768 #kJ/mol - # Enthalpy of formation: -1272.763 #kJ/mol - -analytic 8.34224E+0 0E+0 -2.12946E+3 0E+0 0E+0 - -1.000NpO2+2 + 1.000F- = NpO2F+ - log_k 4.570 #01LEM/FUG - delta_h 1.400 #kJ/mol - # Enthalpy of formation: -1194.683 #kJ/mol - -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 - -1.000NpO2+2 + 2.000F- = NpO2F2 - log_k 7.600 #01LEM/FUG - delta_h 4.321 #kJ/mol - # Enthalpy of formation: -1527.112 #kJ/mol - -analytic 8.35701E+0 0E+0 -2.25701E+2 0E+0 0E+0 - -1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ - log_k 3.320 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- - log_k -4.260 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 - log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H2O = OH- - log_k -14.000 - delta_h 55.815 #kJ/mol - # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG - -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 - -- 2.000H+ + 1.000H2(PO4)- = PO4-3 - log_k -19.560 #89COX/WAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG - -analytic -1.956E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 - log_k 0.840 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 - log_k -0.020 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ - log_k -1.500 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000PaO2+ = PaO(OH)+2 - log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER - delta_h -5.700 #kJ/mol #03TRU/LEN - # Enthalpy of formation: #kJ/mol - -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 - -2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ - log_k 5.130 #07GIA/TRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- - log_k 8.240 #07GIA/TRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 - log_k 9.830 #07GIA/TRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) - log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER - delta_h 61.000 #kJ/mol #03TRU/LEN - # Enthalpy of formation: #kJ/mol - -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 - -- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- - log_k -16.400 #04FOU/PER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ - log_k 5.200 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- - log_k 11.180 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000CO3-2 = Pb(CO3) - log_k 7.000 #06BLA/PIA - delta_h -3.015 #kJ/mol - # Enthalpy of formation: -677.325 #kJ/mol - -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 - log_k 10.130 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ - log_k 1.500 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 2.000HS- = Pb(HS)2 - log_k 15.010 #06BLA/PIA - delta_h -65.579 #kJ/mol - # Enthalpy of formation: -97.259 #kJ/mol - -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 - -1.000Pb+2 + 3.000HS- = Pb(HS)3- - log_k 16.260 #06BLA/PIA - delta_h -73.328 #kJ/mol - # Enthalpy of formation: -121.308 #kJ/mol - -analytic 3.4135E+0 0E+0 3.83018E+3 0E+0 0E+0 - -1.000Pb+2 + 1.000NO3- = Pb(NO3)+ - log_k 1.060 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 2.000NO3- = Pb(NO3)2 - log_k 1.480 #99LOT/OCH - delta_h -11.012 #kJ/mol - # Enthalpy of formation: 401.768 #kJ/mol - -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 - -1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ - log_k -7.510 #99LOT/OCH - delta_h 53.920 #kJ/mol - # Enthalpy of formation: -230.99 #kJ/mol - -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 - -1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 - log_k -16.950 #99LOT/OCH - delta_h 97.824 #kJ/mol - # Enthalpy of formation: -472.916 #kJ/mol - -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 - -1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- - log_k -27.200 #01PER/HEF - delta_h 130.485 #kJ/mol - # Enthalpy of formation: -726.085 #kJ/mol - -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 - -1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 - log_k -38.900 #01PER/HEF - delta_h 197.474 #kJ/mol - # Enthalpy of formation: -944.926 #kJ/mol - -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 - -1.000Pb+2 + 1.000SO4-2 = Pb(SO4) - log_k 2.820 #99LOT/OCH - delta_h 6.861 #kJ/mol - # Enthalpy of formation: -901.559 #kJ/mol - -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 - log_k 3.470 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) - log_k 5.730 #01SEB/POT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 - log_k -7.180 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 - -4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 - log_k -20.630 #99LOT/OCH - delta_h 82.038 #kJ/mol - # Enthalpy of formation: -1057.602 #kJ/mol - -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 - -6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 - log_k -42.680 #99LOT/OCH - delta_h 192.157 #kJ/mol - # Enthalpy of formation: -2088.963 #kJ/mol - -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 - -1.000Pb+2 + 1.000Br- = PbBr+ - log_k 1.700 #82HÖG - delta_h 4.228 #kJ/mol - # Enthalpy of formation: -116.262 #kJ/mol - -analytic 2.44071E+0 0E+0 -2.20843E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000Br- = PbBr2 - log_k 1.900 #82HÖG - delta_h 10.991 #kJ/mol - # Enthalpy of formation: -230.909 #kJ/mol - -analytic 3.82554E+0 0E+0 -5.74099E+2 0E+0 0E+0 - -1.000Pb+2 + 3.000Br- = PbBr3- - log_k 2.900 #82HÖG - delta_h 10.653 #kJ/mol - # Enthalpy of formation: -352.657 #kJ/mol - -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 - -1.000Pb+2 + 1.000Cl- = PbCl+ - log_k 1.440 #97SVE/SHO - delta_h 4.318 #kJ/mol - # Enthalpy of formation: -161.842 #kJ/mol - -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000Cl- = PbCl2 - log_k 2.000 #97SVE/SHO - delta_h 7.949 #kJ/mol - # Enthalpy of formation: -325.291 #kJ/mol - -analytic 3.3926E+0 0E+0 -4.15205E+2 0E+0 0E+0 - -1.000Pb+2 + 3.000Cl- = PbCl3- - log_k 1.690 #97SVE/SHO - delta_h 7.813 #kJ/mol - # Enthalpy of formation: -492.507 #kJ/mol - -analytic 3.05878E+0 0E+0 -4.08101E+2 0E+0 0E+0 - -1.000Pb+2 + 4.000Cl- = PbCl4-2 - log_k 1.400 #97SVE/SHO - delta_h 1.323 #kJ/mol - # Enthalpy of formation: -666.077 #kJ/mol - -analytic 1.63178E+0 0E+0 -6.9105E+1 0E+0 0E+0 - -1.000Pb+2 + 1.000F- = PbF+ - log_k 2.270 #99LOT/OCH - delta_h -4.054 #kJ/mol - # Enthalpy of formation: -338.484 #kJ/mol - -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000F- = PbF2 - log_k 3.010 #99LOT/OCH - delta_h -8.881 #kJ/mol - # Enthalpy of formation: -678.661 #kJ/mol - -analytic 1.45412E+0 0E+0 4.63886E+2 0E+0 0E+0 - -1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 - log_k -4.110 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000I- = PbI+ - log_k 1.980 #82HÖG - delta_h 3.874 #kJ/mol - # Enthalpy of formation: -51.986 #kJ/mol - -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000I- = PbI2 - log_k 3.150 #82HÖG - delta_h 7.106 #kJ/mol - # Enthalpy of formation: -105.534 #kJ/mol - -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 - -1.000Pb+2 + 3.000I- = PbI3- - log_k 3.810 #82HÖG - delta_h 3.163 #kJ/mol - # Enthalpy of formation: -166.257 #kJ/mol - -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 - -1.000Pb+2 + 4.000I- = PbI4-2 - log_k 3.750 #82HÖG - delta_h -15.561 #kJ/mol - # Enthalpy of formation: -241.761 #kJ/mol - -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 - -1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 - log_k 8.330 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 1.000CO3-2 = Pd(CO3) - log_k 6.830 #87BRO/WAN - delta_h -8.829 #kJ/mol - # Enthalpy of formation: -494.175 #kJ/mol - -analytic 5.28323E+0 0E+0 4.6117E+2 0E+0 0E+0 - -1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 - log_k 12.530 #87BRO/WAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 - log_k 9.600 #68RAS/JOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 - log_k 18.500 #68RAS/JOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 - log_k 26.000 #68RAS/JOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 - log_k 32.800 #68RAS/JOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ - log_k -1.860 #70NAB/KAL - delta_h 11.900 #kJ/mol - # Enthalpy of formation: -84.047 #kJ/mol - -analytic 2.24787E-1 0E+0 -6.21579E+2 0E+0 0E+0 - -- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 - log_k -3.790 #70NAB/KAL - delta_h 15.293 #kJ/mol - # Enthalpy of formation: -366.483 #kJ/mol - -analytic -1.11079E+0 0E+0 -7.98808E+2 0E+0 0E+0 - -- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- - log_k -15.930 #70NAB/KAL - delta_h 54.863 #kJ/mol - # Enthalpy of formation: -612.744 #kJ/mol - -analytic -6.31843E+0 0E+0 -2.86569E+3 0E+0 0E+0 - -- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 - log_k -29.360 #70NAB/KAL - delta_h 118.563 #kJ/mol - # Enthalpy of formation: -834.874 #kJ/mol - -analytic -8.58868E+0 0E+0 -6.19297E+3 0E+0 0E+0 - -1.000Pd+2 + 1.000SO4-2 = Pd(SO4) - log_k 2.910 #87BRO/WAN - delta_h 4.596 #kJ/mol - # Enthalpy of formation: -714.86 #kJ/mol - -analytic 3.71518E+0 0E+0 -2.40065E+2 0E+0 0E+0 - -1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 - log_k 4.170 #82HOG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 1.000Br- = PdBr+ - log_k 5.770 #72ELD - delta_h -30.140 #kJ/mol - # Enthalpy of formation: 38.344 #kJ/mol - -analytic 4.89706E-1 0E+0 1.57432E+3 0E+0 0E+0 - -1.000Pd+2 + 2.000Br- = PdBr2 - log_k 10.060 #72ELD - delta_h -57.708 #kJ/mol - # Enthalpy of formation: -110.645 #kJ/mol - -analytic -4.99928E-2 0E+0 3.01429E+3 0E+0 0E+0 - -1.000Pd+2 + 3.000Br- = PdBr3- - log_k 13.750 #72ELD - delta_h -92.385 #kJ/mol - # Enthalpy of formation: -266.731 #kJ/mol - -analytic -2.43513E+0 0E+0 4.8256E+3 0E+0 0E+0 - -1.000Pd+2 + 4.000Br- = PdBr4-2 - log_k 15.110 #72ELD - delta_h -126.683 #kJ/mol - # Enthalpy of formation: -422.439 #kJ/mol - -analytic -7.08388E+0 0E+0 6.6171E+3 0E+0 0E+0 - -1.000Pd+2 + 1.000Cl- = PdCl+ - log_k 5.100 #99LOT/OCH - delta_h -24.542 #kJ/mol - # Enthalpy of formation: -1.739 #kJ/mol - -analytic 8.00432E-1 0E+0 1.28192E+3 0E+0 0E+0 - -1.000Pd+2 + 2.000Cl- = PdCl2 - log_k 8.300 #99LOT/OCH - delta_h -47.297 #kJ/mol - # Enthalpy of formation: -191.573 #kJ/mol - -analytic 1.39334E-2 0E+0 2.47049E+3 0E+0 0E+0 - -- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 - log_k 2.310 #00BYR/YAO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 3.000Cl- = PdCl3- - log_k 10.900 #99LOT/OCH - delta_h -77.344 #kJ/mol - # Enthalpy of formation: -388.7 #kJ/mol - -analytic -2.65007E+0 0E+0 4.03995E+3 0E+0 0E+0 - -1.000Pd+2 + 4.000Cl- = PdCl4-2 - log_k 11.700 #99LOT/OCH - delta_h -112.469 #kJ/mol - # Enthalpy of formation: -590.906 #kJ/mol - -analytic -8.00369E+0 0E+0 5.87466E+3 0E+0 0E+0 - -1.000Pd+2 + 1.000I- = PdI+ - log_k 10.400 #89BAE/McK - delta_h -58.201 #kJ/mol - # Enthalpy of formation: 74.902 #kJ/mol - -analytic 2.03637E-1 0E+0 3.04005E+3 0E+0 0E+0 - -1.000Pd+2 + 2.000I- = PdI2 - log_k 14.500 #97BOU - delta_h -83.420 #kJ/mol - # Enthalpy of formation: -7.096 #kJ/mol - -analytic -1.14535E-1 0E+0 4.35732E+3 0E+0 0E+0 - -1.000Pd+2 + 3.000I- = PdI3- - log_k 18.600 #97BOU - delta_h -121.750 #kJ/mol - # Enthalpy of formation: -102.207 #kJ/mol - -analytic -2.72965E+0 0E+0 6.35944E+3 0E+0 0E+0 - -1.000Pd+2 + 4.000I- = PdI4-2 - log_k 24.640 - delta_h -190.052 #kJ/mol - # Enthalpy of formation: -227.288 #kJ/mol - -analytic -8.65563E+0 0E+0 9.92709E+3 0E+0 0E+0 - -1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 - log_k 2.850 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 - log_k 5.930 #62SCH/NEB - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ - log_k 5.060 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 - log_k 10.090 #62SCH/NEB - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 - log_k 6.570 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ - log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii - delta_h 152.754 #kJ/mol - # Enthalpy of formation: -1114.266 #kJ/mol - -analytic 3.44013E+1 0E+0 -7.97889E+3 0E+0 0E+0 - -1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 - log_k 16.760 #99RAI/HES1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- - log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 - log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 - log_k 37.000 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 - log_k 35.650 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Edta-4 = Pu(Edta) - log_k 31.800 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- - log_k 20.180 #05HUM/AND - delta_h -8.700 #kJ/mol - # Enthalpy of formation: -2305.29 #kJ/mol - -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 - -1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 - log_k 2.200 #10RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) - log_k 22.020 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ - log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- - log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 - log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 - log_k 1.950 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000Nta-3 = Pu(Nta) - log_k 13.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ - log_k 21.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 - log_k -6.900 #01LEM/FUG - delta_h 78.274 #kJ/mol - # Enthalpy of formation: -799.346 #kJ/mol - -analytic 6.813E+0 0E+0 -4.08853E+3 0E+0 0E+0 - -1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 - log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN - delta_h 36.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -789.725 #kJ/mol - -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 - -1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ - log_k -15.900 #80ALL/KIP - delta_h 150.342 #kJ/mol - # Enthalpy of formation: -1013.108 #kJ/mol - -analytic 1.04387E+1 0E+0 -7.8529E+3 0E+0 0E+0 - -1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 - log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN - delta_h 49.569 #kJ/mol - # Enthalpy of formation: -1061.986 #kJ/mol - -analytic 9.2841E+0 0E+0 -2.58917E+3 0E+0 0E+0 - -1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 - log_k -25.300 #80ALL/KIP - delta_h 227.540 #kJ/mol - # Enthalpy of formation: -1221.74 #kJ/mol - -analytic 1.45632E+1 0E+0 -1.18852E+4 0E+0 0E+0 - -1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) - log_k 4.750 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) - log_k 4.750 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- - log_k 6.860 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ - log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN - delta_h 68.543 #kJ/mol - # Enthalpy of formation: -1328.842 #kJ/mol - -analytic 9.7082E+0 0E+0 -3.58024E+3 0E+0 0E+0 - -1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 - log_k -8.500 #03GUI/FAN - delta_h 99.049 #kJ/mol - # Enthalpy of formation: -1584.166 #kJ/mol - -analytic 8.85261E+0 0E+0 -5.17368E+3 0E+0 0E+0 - -1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- - log_k -2.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- - log_k -3.600 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 - log_k 0.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 - log_k 11.400 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 - log_k 20.600 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- - log_k 10.620 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 - log_k 25.690 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 - log_k 13.220 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 - log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ - log_k 3.910 #01LEM/FUG - delta_h 17.240 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1483.89 #kJ/mol - -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 - -1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 - log_k 6.890 #01LEM/FUG - delta_h 13.753 #kJ/mol - # Enthalpy of formation: -1435.482 #kJ/mol - -analytic 9.29942E+0 0E+0 -7.18368E+2 0E+0 0E+0 - -1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 - log_k 11.140 #01LEM/FUG - delta_h 43.906 #kJ/mol - # Enthalpy of formation: -2314.669 #kJ/mol - -analytic 1.8832E+1 0E+0 -2.29337E+3 0E+0 0E+0 - -1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- - log_k 5.700 #01LEM/FUG - delta_h 11.880 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2398.59 #kJ/mol - -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 - -1.000Pu+4 + 1.000Br- = PuBr+3 - log_k 1.600 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Cl- = PuCl+3 - log_k 1.800 #01LEM/FUG - delta_h 19.820 #kJ/mol - # Enthalpy of formation: -687.155 #kJ/mol - -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 - -1.000Pu+4 + 1.000F- = PuF+3 - log_k 8.840 #01LEM/FUG - delta_h 9.100 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -866.145 #kJ/mol - -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 - -1.000Pu+4 + 2.000F- = PuF2+2 - log_k 15.700 #01LEM/FUG - delta_h 11.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1199.595 #kJ/mol - -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 - -1.000Pu+4 + 3.000F- = PuF3+ - log_k 20.110 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 - log_k 4.540 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000I- = PuI+2 - log_k 1.100 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000I- = PuI+3 - log_k 1.620 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ - log_k 2.870 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 - log_k 4.770 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- - log_k 6.190 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) - log_k 9.500 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 - log_k 14.700 #03GUI/FAN - delta_h -27.000 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -2199.496 #kJ/mol - -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 - -1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 - log_k 18.000 #03GUI/FAN - delta_h -38.600 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -2886.326 #kJ/mol - -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 - -1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 - log_k 5.030 - delta_h -19.110 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2954.927 #kJ/mol - -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 - -2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 - log_k 53.480 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- - log_k -4.860 #NEA Guidelines in 01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- - log_k 11.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 - log_k 7.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ - log_k -5.500 #01LEM/FUG - delta_h 28.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1079.866 #kJ/mol - -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 - -1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 - log_k -13.200 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ - log_k -3.640 #03YUS/FED - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) - log_k 7.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 - log_k 10.500 #73POR/DEP in 95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) - log_k 5.760 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) - log_k 3.380 #01LEM/FUG - delta_h 16.100 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1715.276 #kJ/mol - -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 - -1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- - log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 - log_k 4.400 #01LEM/FUG - delta_h 43.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2597.716 #kJ/mol - -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 - -1.000PuO2+ + 1.000CO3-2 = PuO2CO3- - log_k 5.120 #01LEM/FUG - delta_h 44.874 #kJ/mol - # Enthalpy of formation: -1540.483 #kJ/mol - -analytic 1.29816E+1 0E+0 -2.34393E+3 0E+0 0E+0 - -1.000PuO2+2 + 1.000Cl- = PuO2Cl+ - log_k 0.230 #03GUI/FAN - delta_h 4.187 #kJ/mol - # Enthalpy of formation: -984.929 #kJ/mol - -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 - -1.000PuO2+2 + 2.000Cl- = PuO2Cl2 - log_k -1.150 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+ + 1.000F- = PuO2F - log_k 1.200 #In analogy to NpO2)F - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000F- = PuO2F+ - log_k 4.560 #01LEM/FUG - delta_h -3.653 #kJ/mol - # Enthalpy of formation: -1161.039 #kJ/mol - -analytic 3.92002E+0 0E+0 1.90809E+2 0E+0 0E+0 - -1.000PuO2+2 + 2.000F- = PuO2F2 - log_k 7.250 #01LEM/FUG - delta_h 1.208 #kJ/mol - # Enthalpy of formation: -1491.528 #kJ/mol - -analytic 7.46163E+0 0E+0 -6.30981E+1 0E+0 0E+0 - -1.000PuO2+2 + 3.000F- = PuO2F3- - log_k 9.590 #85SAW/CHA - delta_h 2.401 #kJ/mol - # Enthalpy of formation: -1825.685 #kJ/mol - -analytic 1.00106E+1 0E+0 -1.25413E+2 0E+0 0E+0 - -1.000PuO2+2 + 1.000NO3- = PuO2NO3+ - log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH - log_k -11.300 #01LEM/FUG - delta_h 71.826 #kJ/mol - # Enthalpy of formation: -1124.131 #kJ/mol - -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 - -1.000Pu+3 + 1.000Ox-2 = PuOx+ - log_k 6.490 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 - log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ra+2 + 1.000CO3-2 = Ra(CO3) - log_k 2.500 #99SCH - delta_h 4.496 #kJ/mol - # Enthalpy of formation: -1198.76 #kJ/mol - -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 - -1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ - log_k 10.920 #02ILE/TWE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ - log_k -13.490 - delta_h 60.417 #kJ/mol #85LAN/RIE - # Enthalpy of formation: -753.438 #kJ/mol - -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 - log_k -28.070 - delta_h 112.197 #kJ/mol - # Enthalpy of formation: -987.488 #kJ/mol - -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 - -1.000Ra+2 + 1.000SO4-2 = Ra(SO4) - log_k 2.760 - delta_h 5.481 #kJ/mol - # Enthalpy of formation: -1431.884 #kJ/mol - -analytic 3.72023E+0 0E+0 -2.86292E+2 0E+0 0E+0 - -1.000Ra+2 + 1.000Cl- = RaCl+ - log_k -0.100 #85LAN/RIE - delta_h 2.479 #kJ/mol - # Enthalpy of formation: -692.626 #kJ/mol - -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 - -1.000Ra+2 + 2.000Cl- = RaCl2 - log_k -0.100 - delta_h 0.496 #kJ/mol - # Enthalpy of formation: -861.689 #kJ/mol - -analytic -1.31047E-2 0E+0 -2.59078E+1 0E+0 0E+0 - -1.000Ra+2 + 1.000F- = RaF+ - log_k 0.480 #87BRO/WAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Br- + 1.000Rb+ = RbBr - log_k -1.240 - delta_h 13.836 #kJ/mol - # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO - -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 - -1.000Cl- + 1.000Rb+ = RbCl - log_k -1.010 - delta_h 13.189 #kJ/mol - # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO - -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 - -1.000F- + 1.000Rb+ = RbF - log_k 0.940 - delta_h 1.923 #kJ/mol - # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO - -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 - -1.000I- + 1.000Rb+ = RbI - log_k -0.840 - delta_h 6.987 #kJ/mol - # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO - -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 - -- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH - log_k -14.260 - delta_h 64.158 #kJ/mol - # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 - -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 - -- 1.000H+ + 1.000HS- = S-2 - log_k -17.100 #04CHI - delta_h 73.278 #kJ/mol - # Enthalpy of formation: 56.978 #kJ/mol - -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 - -2.000HS- - 1.000H2O + 0.500O2 = S2-2 - log_k 32.450 - delta_h -212.123 #kJ/mol - # Enthalpy of formation: 35.04 #kJ/mol #04CHI - -analytic -4.7123E+0 0E+0 1.10799E+4 0E+0 0E+0 - -2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 - log_k 12.850 #85GOL/PAR - delta_h 2.606 #kJ/mol - # Enthalpy of formation: -973.684 #kJ/mol - -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 - -2.000SO4-2 - 1.000H2O + 2.000H+ + 0.500O2 = S2O8-2 - log_k -22.390 - delta_h 194.217 #kJ/mol - # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA - -analytic 1.16353E+1 0E+0 -1.01446E+4 0E+0 0E+0 - -1.000H+ + 3.000HS- - 2.000H2O + 1.000O2 = S3-2 - log_k 79.470 - delta_h -484.686 #kJ/mol - # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ - -analytic -5.44322E+0 0E+0 2.53169E+4 0E+0 0E+0 - -4.000H+ + 3.000SO3-2 - 2.000H2O - 0.500O2 = S3O6-2 - log_k -6.170 - delta_h 148.117 #kJ/mol - # Enthalpy of formation: -1167.336 #kJ/mol #04CHI - -analytic 1.97789E+1 0E+0 -7.73668E+3 0E+0 0E+0 - -2.000H+ + 4.000HS- - 3.000H2O + 1.500O2 = S4-2 - log_k 125.390 - delta_h -751.079 #kJ/mol - # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ - -analytic -6.1932E+0 0E+0 3.92315E+4 0E+0 0E+0 - -6.000H+ + 4.000SO3-2 - 3.000H2O - 1.500O2 = S4O6-2 - log_k -38.170 - delta_h 424.311 #kJ/mol - # Enthalpy of formation: -1224.238 #kJ/mol #04CHI - -analytic 3.6166E+1 0E+0 -2.21633E+4 0E+0 0E+0 - -3.000H+ + 5.000HS- - 4.000H2O + 2.000O2 = S5-2 - log_k 171.090 - delta_h -1016.212 #kJ/mol - # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ - -analytic -6.94244E+0 0E+0 5.30804E+4 0E+0 0E+0 - -8.000H+ + 5.000SO3-2 - 4.000H2O - 2.500O2 = S5O6-2 - log_k -99.570 - delta_h 805.941 #kJ/mol - # Enthalpy of formation: -1175.704 #kJ/mol #04CHI - -analytic 4.16246E+1 0E+0 -4.20972E+4 0E+0 0E+0 - -2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 - log_k 9.030 - delta_h 21.450 #kJ/mol - # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR - -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 - -2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 - log_k 0.740 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ - log_k 1.330 #77ANT/NEV and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ - log_k -3.260 #57PIT/POU in 99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- - log_k -11.820 #52GAY/GAR recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- - log_k -2.720 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 - log_k -0.730 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 - log_k 20.340 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 - -- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 - log_k 16.720 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 - -- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 - log_k 11.890 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 - -- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 - log_k 6.070 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 - -4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 - log_k 57.810 #88KRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- - log_k 52.900 #88KRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 - log_k 43.380 #88KRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 - log_k 2.800 #70BON/WAU and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ - log_k 3.270 #70BON/WAU and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 - log_k 6.370 #70BON recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ - log_k 12.420 #70BON recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 - log_k 18.200 #70BON recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000HSe- = Se-2 - log_k -14.910 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 - -2.000HSe- - 1.000H2O + 0.500O2 = Se2-2 - log_k 38.490 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.849E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 3.000HSe- - 2.000H2O + 1.000O2 = Se3-2 - log_k 91.220 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.122E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 4.000HSe- - 3.000H2O + 1.500O2 = Se4-2 - log_k 142.350 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4235E+2 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = SeCn- - log_k 56.020 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.602E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- - log_k -8.500 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 - log_k -19.400 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 - log_k -29.400 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 - log_k -29.300 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 - log_k -15.600 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 - log_k -39.100 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 - log_k -39.200 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 - -- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 - log_k -61.800 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ - log_k 7.800 #95SPA/BRU - delta_h 163.392 #kJ/mol - # Enthalpy of formation: -1203.037 #kJ/mol - -analytic 3.6425E+1 0E+0 -8.53455E+3 0E+0 0E+0 - -1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- - log_k 12.800 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 - log_k 14.800 #05VER/VIT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 - log_k 2.350 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 - log_k 12.430 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ - log_k -1.610 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- - log_k -5.020 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 - log_k 0.900 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 - log_k -7.900 #95SPA/BRU - delta_h 81.304 #kJ/mol - # Enthalpy of formation: -895.725 #kJ/mol - -analytic 6.34383E+0 0E+0 -4.2468E+3 0E+0 0E+0 - -1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ - log_k -15.700 #07NEC/ALT2 - delta_h 145.698 #kJ/mol - # Enthalpy of formation: -1117.161 #kJ/mol - -analytic 9.82516E+0 0E+0 -7.61033E+3 0E+0 0E+0 - -1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 - log_k -26.200 #07NEC/ALT2 - delta_h 228.395 #kJ/mol - # Enthalpy of formation: -1320.294 #kJ/mol - -analytic 1.3813E+1 0E+0 -1.19299E+4 0E+0 0E+0 - -1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- - log_k -40.700 #07NEC/ALT2 - delta_h 298.594 #kJ/mol - # Enthalpy of formation: -1535.925 #kJ/mol - -analytic 1.16113E+1 0E+0 -1.55966E+4 0E+0 0E+0 - -1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) - log_k -7.460 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 - log_k -18.720 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ - log_k 3.500 #95SPA/BRU - delta_h 16.575 #kJ/mol - # Enthalpy of formation: -1583.964 #kJ/mol - -analytic 6.40381E+0 0E+0 -8.65771E+2 0E+0 0E+0 - -1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- - log_k 5.200 #95SPA/BRU - delta_h 24.910 #kJ/mol - # Enthalpy of formation: -2484.969 #kJ/mol - -analytic 9.56404E+0 0E+0 -1.30114E+3 0E+0 0E+0 - -1.000Sm+3 + 1.000Br- = SmBr+2 - log_k 0.230 #96FAL/REA - delta_h 17.023 #kJ/mol - # Enthalpy of formation: -795.586 #kJ/mol - -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 - -1.000Sm+3 + 1.000Cl- = SmCl+2 - log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR - delta_h 22.277 #kJ/mol - # Enthalpy of formation: -836.002 #kJ/mol - -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 - -1.000Sm+3 + 1.000F- = SmF+2 - log_k 4.210 #07LUO/BYR - delta_h 24.180 #kJ/mol - # Enthalpy of formation: -1002.369 #kJ/mol - -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 - -1.000Sm+3 + 2.000F- = SmF2+ - log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR - delta_h 18.850 #kJ/mol - # Enthalpy of formation: -1343.049 #kJ/mol - -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 - -1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- - log_k 8.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 - log_k 11.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 - log_k 24.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) - log_k 24.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- - log_k 23.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- - log_k 13.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ - log_k -3.530 #12GAM/GAJ - delta_h 18.612 #kJ/mol - # Enthalpy of formation: -276.835 #kJ/mol - -analytic -2.69322E-1 0E+0 -9.72171E+2 0E+0 0E+0 - -1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 - log_k -7.680 #12GAM/GAJ - delta_h 40.762 #kJ/mol - # Enthalpy of formation: -540.515 #kJ/mol - -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 - -1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- - log_k -61.190 #13COL/GRI - delta_h 344.633 #kJ/mol - # Enthalpy of formation: -522.474 #kJ/mol - -analytic -8.12979E-1 0E+0 -1.80014E+4 0E+0 0E+0 - -1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 - log_k 7.540 - delta_h -49.215 #kJ/mol - # Enthalpy of formation: -1224.035 #kJ/mol - -analytic -1.08209E+0 0E+0 2.57067E+3 0E+0 0E+0 - -1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- - log_k -1.060 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 - log_k -11.130 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl - log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Ox-2 = Sn(Ox) - log_k 6.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 - log_k 12.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 - log_k 17.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000SO4-2 = Sn(SO4) - log_k 3.430 #12GAM/GAJ - delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ - # Enthalpy of formation: -902.057 #kJ/mol - -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 - -3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 - log_k -5.600 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Br- = SnBr+ - log_k 1.330 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000Br- = SnBr2 - log_k 1.970 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 3.000Br- = SnBr3- - log_k 1.930 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Cl- = SnCl+ - log_k 1.520 #12GAM/GAJ - delta_h 12.700 #kJ/mol #12GAM/GAJ - # Enthalpy of formation: -163.997 #kJ/mol - -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 - -1.000Sn+2 + 2.000Cl- = SnCl2 - log_k 2.170 #12GAM/GAJ - delta_h 19.700 #kJ/mol #12GAM/GAJ - # Enthalpy of formation: -324.077 #kJ/mol - -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 - -1.000Sn+2 + 3.000Cl- = SnCl3- - log_k 2.130 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 4.000Cl- = SnCl4-2 - log_k 2.030 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000F- = SnF+ - log_k 5.250 #12GAM/GAJ - delta_h -9.579 #kJ/mol - # Enthalpy of formation: -354.546 #kJ/mol - -analytic 3.57183E+0 0E+0 5.00345E+2 0E+0 0E+0 - -1.000Sn+2 + 2.000F- = SnF2 - log_k 8.890 #12GAM/GAJ - delta_h -9.968 #kJ/mol - # Enthalpy of formation: -690.285 #kJ/mol - -analytic 7.14368E+0 0E+0 5.20664E+2 0E+0 0E+0 - -1.000Sn+2 + 3.000F- = SnF3- - log_k 11.500 #12GAM/GAJ - delta_h -4.478 #kJ/mol - # Enthalpy of formation: -1020.145 #kJ/mol - -analytic 1.07155E+1 0E+0 2.33902E+2 0E+0 0E+0 - -1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 - log_k 2.290 #00CIA/IUL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000I- = SnI+ - log_k 1.740 #68HAI/JOH1 recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000I- = SnI2 - log_k 2.690 #68HAI/JOH1 recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- - log_k -1.560 #00CIA/IUL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000CO3-2 = Sr(CO3) - log_k 2.810 #84BUS/PLU - delta_h 21.824 #kJ/mol - # Enthalpy of formation: -1204.306 #kJ/mol - -analytic 6.6334E+0 0E+0 -1.13995E+3 0E+0 0E+0 - -1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- - log_k 4.240 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 - log_k -1.780 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 - log_k 4.840 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Cn- = Sr(Cn)+ - log_k 0.710 #estimation NEA87 08/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000Cn- = Sr(Cn)2 - log_k 0.200 #estimation NEA87 08/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 - log_k 10.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ - log_k 12.460 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ - log_k 0.830 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ - log_k 11.510 #84BUS/PLUS - delta_h 10.598 #kJ/mol - # Enthalpy of formation: -1215.533 #kJ/mol - -analytic 1.33667E+1 0E+0 -5.53571E+2 0E+0 0E+0 - -1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) - log_k 9.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- - log_k 14.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ - log_k 5.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 - log_k 10.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) - log_k -4.700 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000IO3- = Sr(IO3)+ - log_k 0.330 #estimation NEA87 01/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000IO3- = Sr(IO3)2 - log_k -0.550 #estimation NEA87 01/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 - log_k -0.550 #estimation NEA87 08/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000NO3- = Sr(NO3)+ - log_k 0.600 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000NO3- = Sr(NO3)2 - log_k 0.310 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- - log_k 6.250 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ - log_k -13.290 #76BAE/MES - delta_h 82.609 #kJ/mol - # Enthalpy of formation: -754.12 #kJ/mol - -analytic 1.18245E+0 0E+0 -4.31496E+3 0E+0 0E+0 - -1.000Sr+2 + 1.000Ox-2 = Sr(Ox) - log_k 2.540 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 - log_k 3.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- - log_k -13.560 #96BOU1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 - log_k 5.400 #76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) - log_k 2.040 #76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000SO4-2 = Sr(SO4) - log_k 2.300 #06BLA/IGN - delta_h 7.029 #kJ/mol #06BLA/IGN - # Enthalpy of formation: -1453.211 #kJ/mol - -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 - -2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) - log_k 0.380 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ - log_k 1.550 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Cl- = SrCl+ - log_k 0.230 #96BOU1 - delta_h 4.924 #kJ/mol - # Enthalpy of formation: -713.054 #kJ/mol - -analytic 1.09265E+0 0E+0 -2.57198E+2 0E+0 0E+0 - -1.000Sr+2 + 1.000F- = SrF+ - log_k 0.300 - delta_h 16.740 #kJ/mol - # Enthalpy of formation: -869.51 #kJ/mol - -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 - -1.000Sr+2 + 2.000F- = SrF2 - log_k 2.020 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000I- = SrI+ - log_k 0.140 #estimation NEA87 01/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000I- = SrI2 - log_k -0.040 #estimation NEA87 01/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 - log_k 19.260 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- - log_k 10.960 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) - log_k 5.550 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 - log_k 19.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 - log_k 13.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 - log_k 11.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ - log_k 2.790 - delta_h 4.020 #kJ/mol #97NGU/LAN - # Enthalpy of formation: -459.47 #kJ/mol - -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 - -1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) - log_k 9.800 #06XIA/HES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 - log_k 13.660 #06XIA/HES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 - log_k 2.580 #97NGU/LAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 - log_k 5.240 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 - log_k 9.440 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ - log_k 12.560 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 4.000Acetate- = Th(Acetate)4 - log_k 14.380 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 5.000Acetate- = Th(Acetate)5- - log_k 15.370 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 - log_k 31.000 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Cit-3 = Th(Cit)+ - log_k 16.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 - log_k 25.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Edta-4 = Th(Edta) - log_k 26.950 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 - log_k 5.590 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 - log_k 10.480 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 - log_k 9.700 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 - log_k 4.030 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ - log_k 28.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 - log_k 11.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 - log_k 18.130 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 - log_k 24.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 - log_k 9.320 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 - log_k 16.070 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 - log_k 19.630 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000NO3- = Th(NO3)+3 - log_k 1.300 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000NO3- = Th(NO3)2+2 - log_k 2.300 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Nta-3 = Th(Nta)+ - log_k 17.150 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 - log_k 21.600 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- - log_k 19.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) - log_k 25.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.52E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 - log_k -2.500 #09RAN/FUG - delta_h 44.200 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1010.33 #kJ/mol - -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 - -1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) - log_k 2.500 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 - log_k 8.800 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- - log_k 35.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.52E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 - log_k -6.200 #09RAN/FUG - delta_h 85.700 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1254.66 #kJ/mol - -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- - log_k -3.700 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) - log_k -6.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) - log_k -5.650 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- - log_k -4.900 #09RAI/YUI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ - log_k -11.000 #10GRI/RIB - delta_h 125.623 #kJ/mol - # Enthalpy of formation: -1500.554 #kJ/mol - -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 - log_k -17.400 #09RAN/FUG - delta_h 152.688 #kJ/mol - # Enthalpy of formation: -1759.319 #kJ/mol - -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 - log_k -15.600 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- - log_k -11.800 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000HGlu- + 4.000H2O - 4.000H+ = Th(OH)4(HGlu)2-2 - log_k -9.900 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- - log_k -13.200 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 - log_k -10.400 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 - log_k 9.700 #08SAS/TAK; 09KOB/SAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Ox-2 = Th(Ox)2 - log_k 16.000 #08SAS/TAK; 09KOB/SAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 - log_k 22.200 #08SAS/TAK; 09KOB/SAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 - log_k 6.170 #09RAN/FUG - delta_h 20.920 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1657.12 #kJ/mol - -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 - -1.000Th+4 + 2.000SO4-2 = Th(SO4)2 - log_k 9.690 #09RAN/FUG - delta_h 40.380 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -2547 #kJ/mol - -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 - -1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 - log_k 10.750 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 - log_k 8.490 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 - log_k 12.920 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 - log_k 16.620 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 - log_k -5.900 #09RAN/FUG - delta_h 58.300 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -2050.76 #kJ/mol - -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 - -2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 - log_k -6.800 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 - log_k 26.240 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 - -4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 - log_k -26.600 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 - -4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 - log_k -20.400 #09RAN/FUG - delta_h 243.000 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -5118.44 #kJ/mol - -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 - -6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 - log_k -36.800 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 - -6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 - log_k -36.800 #09RAN/FUG - delta_h 472.800 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -8426.85 #kJ/mol - -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 - -1.000Th+4 + 1.000Cl- = ThCl+3 - log_k 1.700 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000F- = ThF+3 - log_k 8.870 #09RAN/FUG - delta_h -0.400 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1104.45 #kJ/mol - -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 - -1.000Th+4 + 2.000F- = ThF2+2 - log_k 15.630 #09RAN/FUG - delta_h -3.300 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1442.7 #kJ/mol - -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 - -1.000Th+4 + 3.000F- = ThF3+ - log_k 20.670 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 4.000F- = ThF4 - log_k 25.580 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000Acetate- = U(Acetate)+3 - log_k 5.640 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 2.000Acetate- = U(Acetate)2+2 - log_k 9.810 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 4.000CO3-2 = U(CO3)4-4 - log_k 35.120 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 5.000CO3-2 = U(CO3)5-6 - log_k 34.000 #03GUI/FAN - delta_h -20.000 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -3987.35 #kJ/mol - -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 - -1.000U+4 + 1.000Edta-4 = U(Edta) - log_k 29.500 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000NO3- = U(NO3)+3 - log_k 1.470 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 2.000NO3- = U(NO3)2+2 - log_k 2.300 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000Nta-3 = U(Nta)+ - log_k 20.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- - log_k 24.600 #63ERM/KRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 - log_k -0.540 #92GRE/FUG - delta_h 46.910 #kJ/mol - # Enthalpy of formation: -830.12 #kJ/mol - -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 - -1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 - log_k 16.500 #63ERM/KRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 - log_k -1.100 #01NEC/KIM - delta_h 59.974 #kJ/mol - # Enthalpy of formation: -1102.886 #kJ/mol - -analytic 9.40698E+0 0E+0 -3.13266E+3 0E+0 0E+0 - -1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) - log_k 0.290 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) - log_k 0.290 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- - log_k 2.400 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ - log_k -4.700 #01NEC/KIM - delta_h 82.944 #kJ/mol - # Enthalpy of formation: -1365.746 #kJ/mol - -analytic 9.83114E+0 0E+0 -4.33246E+3 0E+0 0E+0 - -1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 - log_k -10.000 #03GUI/FAN - delta_h 109.881 #kJ/mol - # Enthalpy of formation: -1624.639 #kJ/mol - -analytic 9.2503E+0 0E+0 -5.73948E+3 0E+0 0E+0 - -1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- - log_k -5.940 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- - log_k -6.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 - log_k -5.100 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 2.000Ox-2 = U(Ox)2 - log_k 18.630 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 3.000Ox-2 = U(Ox)3-2 - log_k 24.190 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000SO4-2 = U(SO4)+2 - log_k 6.580 #92GRE/FUG - delta_h 8.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1492.54 #kJ/mol - -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 - -1.000U+4 + 2.000SO4-2 = U(SO4)2 - log_k 10.510 #92GRE/FUG - delta_h 32.700 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -2377.18 #kJ/mol - -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 - -1.000U+4 + 1.000Br- = UBr+3 - log_k 1.460 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000Cl- = UCl+3 - log_k 1.720 #92GRE/FUG - delta_h -19.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -777.28 #kJ/mol - -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 - -1.000U+4 + 1.000F- = UF+3 - log_k 9.420 #03GUI/FAN - delta_h -5.600 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -932.15 #kJ/mol - -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 - -1.000U+4 + 2.000F- = UF2+2 - log_k 16.560 #03GUI/FAN - delta_h -3.500 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1265.4 #kJ/mol - -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 - -1.000U+4 + 3.000F- = UF3+ - log_k 21.890 #03GUI/FAN - delta_h 0.500 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1596.75 #kJ/mol - -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 - -1.000U+4 + 4.000F- = UF4 - log_k 26.340 #03GUI/FAN - delta_h -8.429 #kJ/mol - # Enthalpy of formation: -1941.029 #kJ/mol - -analytic 2.48633E+1 0E+0 4.40277E+2 0E+0 0E+0 - -1.000U+4 + 5.000F- = UF5- - log_k 27.730 #03GUI/FAN - delta_h -11.624 #kJ/mol - # Enthalpy of formation: -2279.574 #kJ/mol - -analytic 2.56936E+1 0E+0 6.07163E+2 0E+0 0E+0 - -1.000U+4 + 6.000F- = UF6-2 - log_k 29.800 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000I- = UI+3 - log_k 1.250 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ - log_k 3.020 #11RIC/GRI - delta_h -35.366 #kJ/mol - # Enthalpy of formation: -1540.376 #kJ/mol - -analytic -3.17585E+0 0E+0 1.84729E+3 0E+0 0E+0 - -1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 - log_k 5.200 #11RIC/GRI - delta_h -34.958 #kJ/mol - # Enthalpy of formation: -2025.978 #kJ/mol - -analytic -9.2437E-1 0E+0 1.82598E+3 0E+0 0E+0 - -1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- - log_k 7.030 #11RIC/GRI - delta_h -45.947 #kJ/mol - # Enthalpy of formation: -2522.977 #kJ/mol - -analytic -1.01956E+0 0E+0 2.39998E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000CO3-2 = UO2(CO3) - log_k 9.940 #03GUI/FAN - delta_h 5.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1689.23 #kJ/mol - -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 - -1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 - log_k 16.610 #03GUI/FAN - delta_h 18.500 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -2350.96 #kJ/mol - -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 - -1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 - log_k 21.840 #03GUI/FAN - delta_h -39.200 #kJ/mol - # Enthalpy of formation: -3083.89 #kJ/mol - -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 - -1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 - log_k 6.950 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- - log_k 8.960 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 - log_k 13.700 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 - -1.000AsO4-3 + 1.000UO2+2 + 2.000H+ = UO2(H2AsO4)+ - log_k 21.960 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 - log_k 41.530 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ - log_k 5.930 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ - log_k 3.260 #92GRE/FUG - delta_h -15.340 #kJ/mol - # Enthalpy of formation: -2336.94 #kJ/mol - -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 - -1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 - log_k 4.920 #92GRE/FUG - delta_h -51.871 #kJ/mol - # Enthalpy of formation: -6902.925 #kJ/mol - -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 - log_k 2.900 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000AsO4-3 + 1.000UO2+2 + 1.000H+ = UO2(HAsO4) - log_k 18.760 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) - log_k 11.360 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- - log_k 19.610 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ - log_k 3.700 #04RAO/GAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 - log_k 6.600 #04RAO/GAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- - log_k 8.500 #04RAO/GAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) - log_k 9.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) - log_k 0.030 #92GRE/FUG - delta_h 2.795 #kJ/mol - # Enthalpy of formation: -4408.507 #kJ/mol - -analytic 5.19662E-1 0E+0 -1.45993E+2 0E+0 0E+0 - -1.000UO2+2 + 2.000I- + 3.000O2 = UO2(IO3)2 - log_k 38.400 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.84E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000NO3- = UO2(NO3)+ - log_k 0.100 #08RAO/TIA - delta_h 3.900 #kJ/mol #08RAO/TIA - # Enthalpy of formation: -1221.95 #kJ/mol - -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 - -1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- - log_k 10.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- - log_k 0.630 #56GRI/PTI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ - log_k -5.250 #03GUI/FAN - delta_h 43.458 #kJ/mol - # Enthalpy of formation: -1261.372 #kJ/mol - -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 - -1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 - log_k -12.150 #03GUI/FAN - delta_h 111.160 #kJ/mol - # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA - -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 - -1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- - log_k -20.250 #03GUI/FAN - delta_h 148.060 #kJ/mol #Estimated by linear correlations - # Enthalpy of formation: -1728.43 #kJ/mol - -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 - -1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 - log_k -28.100 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 - log_k -32.400 #03GUI/FAN - delta_h 156.138 #kJ/mol - # Enthalpy of formation: -2006.182 #kJ/mol - -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000Ox-2 = UO2(Ox) - log_k 7.130 #05HUM/AND - delta_h 25.360 #kJ/mol - # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND - -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 - -1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 - log_k 11.650 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 - log_k 13.800 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- - log_k -6.330 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) - log_k 5.560 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) - log_k 2.800 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000SO3-2 = UO2(SO3) - log_k 6.600 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000SO4-2 = UO2(SO4) - log_k 3.150 #03GUI/FAN - delta_h 19.500 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -1908.84 #kJ/mol - -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 - -1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 - log_k 4.140 #03GUI/FAN - delta_h 35.100 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -2802.58 #kJ/mol - -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 - -1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 - log_k 3.020 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) - log_k 2.740 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 - log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) - log_k 5.280 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Br- = UO2Br+ - log_k 0.220 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Br- + 1.500O2 = UO2BrO3+ - log_k -16.570 #92GRE/FUG - delta_h 73.011 #kJ/mol - # Enthalpy of formation: -1085.6 #kJ/mol - -analytic -3.77904E+0 0E+0 -3.81362E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000Cl- = UO2Cl+ - log_k 0.170 #92GRE/FUG - delta_h 8.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1178.08 #kJ/mol - -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 - -1.000UO2+2 + 2.000Cl- = UO2Cl2 - log_k -1.100 #92GRE/FUG - delta_h 15.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1338.16 #kJ/mol - -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 - -1.000UO2+2 + 1.000Cl- + 1.500O2 = UO2ClO3+ - log_k -16.770 #92GRE/FUG - delta_h 77.381 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1126.9 #kJ/mol - -analytic -3.21345E+0 0E+0 -4.04189E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000F- = UO2F+ - log_k 5.160 #03GUI/FAN - delta_h 1.700 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1352.65 #kJ/mol - -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 - -1.000UO2+2 + 2.000F- = UO2F2 - log_k 8.830 #03GUI/FAN - delta_h 2.100 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1687.6 #kJ/mol - -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 - -1.000UO2+2 + 3.000F- = UO2F3- - log_k 10.900 #03GUI/FAN - delta_h 2.350 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -2022.7 #kJ/mol - -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 - -1.000UO2+2 + 4.000F- = UO2F4-2 - log_k 11.840 #03GUI/FAN - delta_h 0.290 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -2360.11 #kJ/mol - -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 - -1.000UO2+2 + 1.000I- + 1.500O2 = UO2IO3+ - log_k 19.410 #92GRE/FUG - delta_h -134.919 #kJ/mol - # Enthalpy of formation: -1228.9 #kJ/mol - -analytic -4.22676E+0 0E+0 7.0473E+3 0E+0 0E+0 - -1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ - log_k -1.840 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000Ox-2 = UOx+2 - log_k 10.670 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Zn+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Zn(SeCn)+ - log_k 57.230 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.723E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Zn+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Zn(SeCn)2 - log_k 113.710 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1371E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) - log_k 2.160 #05OLI/NOL - delta_h 4.600 #kJ/mol #05OLI/NOL - # Enthalpy of formation: -752.29 #kJ/mol - -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 - -4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 - log_k 42.900 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 - -2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 - log_k 2.640 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 - log_k 0.320 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 - log_k 0.980 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 - log_k -2.190 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 - -- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 - log_k -29.000 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 - -2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 - log_k 11.540 #05BRO/CUR - delta_h 67.380 #kJ/mol - # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR - -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 - -3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 - log_k 14.300 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 - log_k 0.400 #05BRO/CUR - delta_h -1.980 #kJ/mol - # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR - -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 - -- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ - log_k 12.580 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 - -- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 - log_k 8.390 #05BRO/CUR - delta_h 301.120 #kJ/mol - # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR - -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 - -1.000Cl- + 1.000Zr+4 = ZrCl+3 - log_k 1.590 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Cl- + 1.000Zr+4 = ZrCl2+2 - log_k 2.170 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 - -1.000F- + 1.000Zr+4 = ZrF+3 - log_k 10.120 #05BRO/CUR - delta_h -17.500 #kJ/mol #05BRO/CUR - # Enthalpy of formation: -961.35 #kJ/mol - -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 - -2.000F- + 1.000Zr+4 = ZrF2+2 - log_k 18.550 #05BRO/CUR - delta_h -16.800 #kJ/mol #05BRO/CUR - # Enthalpy of formation: -1296 #kJ/mol - -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 - -3.000F- + 1.000Zr+4 = ZrF3+ - log_k 24.720 #05BRO/CUR - delta_h -11.200 #kJ/mol #05BRO/CUR - # Enthalpy of formation: -1625.75 #kJ/mol - -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 - -4.000F- + 1.000Zr+4 = ZrF4 - log_k 30.110 #05BRO/CUR - delta_h -22.000 #kJ/mol #05BRO/CUR - # Enthalpy of formation: -1971.9 #kJ/mol - -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 - -5.000F- + 1.000Zr+4 = ZrF5- - log_k 34.600 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 - -6.000F- + 1.000Zr+4 = ZrF6-2 - log_k 38.110 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NO3- + 1.000Zr+4 = ZrNO3+3 - log_k 1.590 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 - log_k 7.040 #05BRO/CUR - delta_h 36.940 #kJ/mol - # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR - -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 - - +Acetate- = Acetate- + log_k 0 +# Enthalpy of formation: -486.010 kJ/mol 82WAG/EVA + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Adipate-2 = Adipate-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Ag+ = Ag+ + log_k 0 +# Enthalpy of formation: +105.790 kJ/mol 95SIL/BID + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 = Al+3 + log_k 0 +# Enthalpy of formation: -538.400 kJ/mol 95POK/HEL + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Am+3 = Am+3 + log_k 0 +# Enthalpy of formation: -616.700 kJ/mol 95SIL/BID + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +AsO4-3 = AsO4-3 + log_k 0 +# Enthalpy of formation: -888.140 kJ/mol 09RAN/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +B(OH)4- = B(OH)4- + log_k 0 +# Enthalpy of formation: -1345.116 kJ/mol 99RAR/RAN + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Ba+2 = Ba+2 + log_k 0 +# Enthalpy of formation: -534.800 kJ/mol 95SIL/BID + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Be+2 = Be+2 + log_k 0 +# Enthalpy of formation: -382.800 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Br- = Br- + log_k 0 +# Enthalpy of formation: -121.410 kJ/mol 95SIL/BID + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 = Ca+2 + log_k 0 +# Enthalpy of formation: -543.000 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Cd+2 = Cd+2 + log_k 0 +# Enthalpy of formation: -75.920 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Cit-3 = Cit-3 + log_k 0 +# Enthalpy of formation: -1519.920 kJ/mol 05HUM/AND + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Cl- = Cl- + log_k 0 +# Enthalpy of formation: -167.080 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Cm+3 = Cm+3 + log_k 0 +# Enthalpy of formation: -615.000 kJ/mol 01KON2 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Co+2 = Co+2 + log_k 0 +# Enthalpy of formation: -57.600 kJ/mol 98PLY/ZHA1 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +CO3-2 = CO3-2 + log_k 0 +# Enthalpy of formation: -675.230 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +CrO4-2 = CrO4-2 + log_k 0 +# Enthalpy of formation: -879.000 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Cs+ = Cs+ + log_k 0 +# Enthalpy of formation: -258.000 kJ/mol 95SIL/BID + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Cu+2 = Cu+2 + log_k 0 +# Enthalpy of formation: +64.900 kJ/mol 92GRE/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +e- = e- + log_k 0 +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Edta-4 = Edta-4 + log_k 0 +# Enthalpy of formation: -1704.800 kJ/mol 05HUM/AND + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 = Eu+3 + log_k 0 +# Enthalpy of formation: -605.325 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +F- = F- + log_k 0 +# Enthalpy of formation: -335.350 kJ/mol 95SIL/BID + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 = Fe+2 + log_k 0 +# Enthalpy of formation: -90.295 kJ/mol 13LEM/BER + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +H+ = H+ + log_k 0 +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +H2(PO4)- = H2(PO4)- + log_k 0 +# Enthalpy of formation: -1302.600 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +H2O = H2O + log_k 0 +# Enthalpy of formation: -285.830 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +H4(SiO4) = H4(SiO4) + log_k 0 +# Enthalpy of formation: -1461.194 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Hf+4 = Hf+4 + log_k 0 +# Enthalpy of formation: -628.910 kJ/mol 99VAS/LYT + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Hg+2 = Hg+2 + log_k 0 +# Enthalpy of formation: +170.210 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +HGlu- = HGlu- + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +HIsa- = HIsa- + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Ho+3 = Ho+3 + log_k 0 +# Enthalpy of formation: -707.042 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +I- = I- + log_k 0 +# Enthalpy of formation: -56.780 kJ/mol 92GRE/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +K+ = K+ + log_k 0 +# Enthalpy of formation: -252.140 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Li+ = Li+ + log_k 0 +# Enthalpy of formation: -278.470 kJ/mol 92GRE/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Malonate-2 = Malonate-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Mg+2 = Mg+2 + log_k 0 +# Enthalpy of formation: -467.000 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 = Mn+2 + log_k 0 +# Enthalpy of formation: -220.800 kJ/mol 95ROB/HEM + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +MoO4-2 = MoO4-2 + log_k 0 +# Enthalpy of formation: -997.000 kJ/mol 74OHA + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Na+ = Na+ + log_k 0 +# Enthalpy of formation: -240.340 kJ/mol 92GRE/FUG (89COX/WAG) + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Nb(OH)6- = Nb(OH)6- + log_k 0 +# Enthalpy of formation: -1925.658 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 = Ni+2 + log_k 0 +# Enthalpy of formation: -55.012 kJ/mol 05GAM/BUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +NO3- = NO3- + log_k 0 +# Enthalpy of formation: -206.850 kJ/mol 92GRE/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 = NpO2+2 + log_k 0 +# Enthalpy of formation: -860.733 kJ/mol 01LEM/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Nta-3 = Nta-3 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Ox-2 = Ox-2 + log_k 0 +# Enthalpy of formation: -830.660 kJ/mol 05HUM/AND + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Pa+4 = Pa+4 + log_k 0 +# Enthalpy of formation: -620.000 kJ/mol 85BAR/PAR + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 = Pb+2 + log_k 0 +# Enthalpy of formation: +0.920 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Pd+2 = Pd+2 + log_k 0 +# Enthalpy of formation: +189.889 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Phthalat-2 = Phthalat-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 = PuO2+2 + log_k 0 +# Enthalpy of formation: -822.036 kJ/mol 01LEM/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Pyrophos-4 = Pyrophos-4 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Ra+2 = Ra+2 + log_k 0 +# Enthalpy of formation: -528.025 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Rb+ = Rb+ + log_k 0 +# Enthalpy of formation: -251.120 kJ/mol 92GRE/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Sb(OH)3 = Sb(OH)3 + log_k 0 +# Enthalpy of formation: -773.893 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +SeO4-2 = SeO4-2 + log_k 0 +# Enthalpy of formation: -603.500 kJ/mol 05OLI/NOL + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 = Sm+3 + log_k 0 +# Enthalpy of formation: -691.198 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 = Sn+2 + log_k 0 +# Enthalpy of formation: -9.617 kJ/mol 12GAM/GAJ + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +SO4-2 = SO4-2 + log_k 0 +# Enthalpy of formation: -909.340 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 = Sr+2 + log_k 0 +# Enthalpy of formation: -550.900 kJ/mol 84BUS/PLUS + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Suberate-2 = Suberate-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Succinat-2 = Succinat-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 = TcO(OH)2 + log_k 0 +# Enthalpy of formation: -749.243 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 = Th+4 + log_k 0 +# Enthalpy of formation: -768.700 kJ/mol 09RAN/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 = UO2+2 + log_k 0 +# Enthalpy of formation: -1019.000 kJ/mol 92GRE/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Zn+2 = Zn+2 + log_k 0 +# Enthalpy of formation: -153.390 kJ/mol 92GRE/FUG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Zr+4 = Zr+4 + log_k 0 +# Enthalpy of formation: -608.500 kJ/mol 05BRO/CUR + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 + +Am+3 + e- = Am+2 + log_k -38.88 #95SIL/BID + delta_h 262.076 #kJ/mol +# Enthalpy of formation: -354.624 kJ/mol + -analytic 70.33744E-1 00E+0 -13.68918E+3 00E+0 00E+0 + +Am+3 - e- = Am+4 + log_k -44.21 + delta_h 210.7 #kJ/mol +# Enthalpy of formation: -406.000 kJ/mol 95SIL/BID + -analytic -72.96945E-1 00E+0 -11.00563E+3 00E+0 00E+0 + +- 4 H+ + Am+3 - 2 e- + 2 H2O = AmO2+ + log_k -58.37 + delta_h 384.1 #kJ/mol 95SIL/BID +# Enthalpy of formation: -804.260 kJ/mol + -analytic 89.21431E-1 00E+0 -20.06294E+3 00E+0 00E+0 + +- 4 H+ + Am+3 - 3 e- + 2 H2O = AmO2+2 + log_k -85.35 + delta_h 537.6 #kJ/mol 95SIL/BID +# Enthalpy of formation: -650.760 kJ/mol + -analytic 88.33477E-1 00E+0 -28.0808E+3 00E+0 00E+0 + +10 H+ + 8 e- + CO3-2 - 3 H2O = CH4 + log_k 37.93 + delta_h -270.166 #kJ/mol +# Enthalpy of formation: -87.906 kJ/mol 01SCH/SHO + -analytic -94.01051E-1 00E+0 14.11175E+3 00E+0 00E+0 + +8 H+ + 4 e- + CrO4-2 - 4 H2O = Cr+2 + log_k 67.22 #04CHI + delta_h -421.933 #kJ/mol +# Enthalpy of formation: -157.614 kJ/mol + -analytic -66.99489E-1 00E+0 22.0391E+3 00E+0 00E+0 + +8 H+ + 3 e- + CrO4-2 - 4 H2O = Cr+3 + log_k 73.62 + delta_h -504.82 #kJ/mol +# Enthalpy of formation: -240.500 kJ/mol 04CHI + -analytic -14.82067E+0 00E+0 26.36859E+3 00E+0 00E+0 + +Cu+2 + e- = Cu+ + log_k 2.83 #80CIA/FER + delta_h 5.689 #kJ/mol +# Enthalpy of formation: +70.589 kJ/mol + -analytic 38.2667E-1 00E+0 -29.71572E+1 00E+0 00E+0 + +Eu+3 + e- = Eu+2 + log_k -5.97 + delta_h 77.723 #kJ/mol +# Enthalpy of formation: -527.602 kJ/mol 92JOH/OEL + -analytic 76.46485E-1 00E+0 -40.59755E+2 00E+0 00E+0 + +Fe+2 - e- = Fe+3 + log_k -13.05 + delta_h 40.239 #kJ/mol +# Enthalpy of formation: -50.056 kJ/mol 13LEM/BER + -analytic -60.0043E-1 00E+0 -21.01829E+2 00E+0 00E+0 + +2 H+ + 2 e- = H2 + log_k -3.08 + delta_h -4.2 #kJ/mol +# Enthalpy of formation: -4.200 kJ/mol 82WAG/EVA + -analytic -38.15808E-1 00E+0 21.93813E+1 00E+0 00E+0 + +5 H+ + 2 e- + AsO4-3 - H2O = H3(AsO3) + log_k 40.02 + delta_h -139.89 #kJ/mol +# Enthalpy of formation: -742.200 kJ/mol 09RAN/FUG + -analytic 15.51232E+0 00E+0 73.06964E+2 00E+0 00E+0 + +2 e- + 2 Hg+2 = Hg2+2 + log_k 30.79 + delta_h -173.6 #kJ/mol +# Enthalpy of formation: +166.820 kJ/mol 85BAR/PAR + -analytic 37.65855E-2 00E+0 90.6776E+2 00E+0 00E+0 + +9 H+ + 8 e- + SO4-2 - 4 H2O = HS- + log_k 33.69 + delta_h -250.28 #kJ/mol +# Enthalpy of formation: -16.300 kJ/mol 89COX/WAG + -analytic -10.15717E+0 00E+0 13.07303E+3 00E+0 00E+0 + +9 H+ + 8 e- + SeO4-2 - 4 H2O = HSe- + log_k 81.57 + delta_h -525.52 #kJ/mol +# Enthalpy of formation: +14.300 kJ/mol 05OLI/NOL + -analytic -10.49715E+0 00E+0 27.44982E+3 00E+0 00E+0 + +- 6 H+ - 6 e- + I- + 3 H2O = IO3- + log_k -111.56 + delta_h 694.57 #kJ/mol +# Enthalpy of formation: -219.700 kJ/mol 92GRE/FUG + -analytic 10.12344E+0 00E+0 -36.27992E+3 00E+0 00E+0 + +9 H+ + 8 e- + NO3- - 3 H2O = NH3 + log_k 109.9 + delta_h -731.81 #kJ/mol +# Enthalpy of formation: -81.170 kJ/mol 95SIL/BID + -analytic -18.30761E+0 00E+0 38.2251E+3 00E+0 00E+0 + +Np+4 + e- = Np+3 + log_k 3.7 + delta_h 28.838 #kJ/mol +# Enthalpy of formation: -527.184 kJ/mol 01LEM/FUG + -analytic 87.52201E-1 00E+0 -15.06314E+2 00E+0 00E+0 + +NpO2+ + 4 H+ + e- - 2 H2O = Np+4 + log_k 10.21 + delta_h -149.501 #kJ/mol +# Enthalpy of formation: -556.022 kJ/mol 03GUI/FAN + -analytic -15.98145E+0 00E+0 78.08981E+2 00E+0 00E+0 + +NpO2+2 + e- = NpO2+ + log_k 19.59 + delta_h -117.448 #kJ/mol +# Enthalpy of formation: -978.181 kJ/mol 01LEM/FUG + -analytic -98.60064E-2 00E+0 61.34736E+2 00E+0 00E+0 + +- 4 H+ - 4 e- + 2 H2O = O2 + log_k -85.99 + delta_h 559.526 #kJ/mol +# Enthalpy of formation: -12.134 kJ/mol 89SHO/HEL (Uncertainty in order to cover available data) + -analytic 12.03475E+0 00E+0 -29.22608E+3 00E+0 00E+0 + +- 4 H+ - e- + Pa+4 + 2 H2O = PaO2+ + log_k 4.22 #85BAR/PAR, 76BAE/MES + -analytic 42.2E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + e- = Pu+3 + log_k 17.69 + delta_h -51.895 #kJ/mol +# Enthalpy of formation: -591.790 kJ/mol 01LEM/FUG + -analytic 85.98386E-1 00E+0 27.10665E+2 00E+0 00E+0 + +PuO2+ + 4 H+ + e- - 2 H2O = Pu+4 + log_k 17.45 + delta_h -201.428 #kJ/mol +# Enthalpy of formation: -539.895 kJ/mol 01LEM/FUG + -analytic -17.83867E+0 00E+0 10.52132E+3 00E+0 00E+0 + +PuO2+2 + e- = PuO2+ + log_k 15.82 + delta_h -88.091 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -910.127 kJ/mol + -analytic 38.71193E-2 00E+0 46.01313E+2 00E+0 00E+0 + +10 H+ + 8 e- + 2 SO4-2 - 5 H2O = S2O3-2 + log_k 38.57 + delta_h -262.756 #kJ/mol +# Enthalpy of formation: -652.286 kJ/mol 04CHI + -analytic -74.62875E-1 00E+0 13.7247E+3 00E+0 00E+0 + +8 H+ + 6 e- + 2 SO4-2 - 4 H2O = S2O4-2 + log_k 10.7 + delta_h -78.14 #kJ/mol +# Enthalpy of formation: -753.500 kJ/mol 82WAG/EVA + -analytic -29.8954E-1 00E+0 40.81536E+2 00E+0 00E+0 + +- 2 H+ - 2 e- + Sb(OH)3 + 2 H2O = Sb(OH)5 + log_k -21.74 #99LOT/OCH recalculated + -analytic -21.74E+0 00E+0 00E+0 00E+0 00E+0 + +2 H+ + 2 e- + SeO4-2 - H2O = SeO3-2 + log_k 28.04 #05OLI/NOL + delta_h -189.49 #kJ/mol +# Enthalpy of formation: -507.160 kJ/mol 05OLI/NOL + -analytic -51.57223E-1 00E+0 98.97752E+2 00E+0 00E+0 + +Sn+2 - 2 e- = Sn+4 + log_k -12.98 #12GAM/GAJ; Eº = 0.384 VforSn2 + / Sn4 + reaction (I=0) + delta_h -21.894 #kJ/mol +# Enthalpy of formation: -31.511 kJ/mol + -analytic -16.81566E+0 00E+0 11.43603E+2 00E+0 00E+0 + +2 H+ + 2 e- + SO4-2 - H2O = SO3-2 + log_k -3.62 + delta_h -7.55 #kJ/mol +# Enthalpy of formation: -631.060 kJ/mol 85GOL/PAR + -analytic -49.42703E-1 00E+0 39.4364E+1 00E+0 00E+0 + +TcO(OH)2 - 4 H+ - 3 e- + H2O = TcO4- + log_k -30.17 + delta_h 305.673 #kJ/mol +# Enthalpy of formation: -729.400 kJ/mol 99RAR/RAN + -analytic 23.38161E+0 00E+0 -15.96641E+3 00E+0 00E+0 + +e- + TcO4- = TcO4-2 + log_k -10.8 #20GRE/GAO + -analytic -10.8E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + e- = U+3 + log_k -9.35 #92GRE/FUG + delta_h 102.1 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -489.100 kJ/mol + -analytic 85.37152E-1 00E+0 -53.33054E+2 00E+0 00E+0 + +UO2+2 + 4 H+ + 2 e- - 2 H2O = U+4 + log_k 9.04 #92GRE/FUG + delta_h -143.86 #kJ/mol +# Enthalpy of formation: -591.200 kJ/mol 92GRE/FUG + -analytic -16.16319E+0 00E+0 75.14331E+2 00E+0 00E+0 + +UO2+2 + e- = UO2+ + log_k 1.48 + delta_h -6.127 #kJ/mol +# Enthalpy of formation: -1025.127 kJ/mol + -analytic 40.65957E-2 00E+0 32.00355E+1 00E+0 00E+0 + +- 2 H+ + 2 CH4 + Hg+2 = (CH3)2Hg + log_k 19 #18BLA/BUR + -analytic 19E+0 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 2 CH4 + H2O + 2 Hg+2 = (CH3Hg)2OH+ + log_k 3.85 #18BLA/BUR + -analytic 38.5E-1 00E+0 00E+0 00E+0 00E+0 + +2 NpO2+2 - 2 H+ + 2 H2O = (NpO2)2(OH)2+2 + log_k -6.27 #01LEM/FUG + delta_h 44.995 #kJ/mol +# Enthalpy of formation: -2248.130 kJ/mol + -analytic 16.12786E-1 00E+0 -23.50253E+2 00E+0 00E+0 + +2 NpO2+2 - 3 H+ + CO3-2 + 3 H2O = (NpO2)2CO3(OH)3- + log_k -1.78 #20GRE/GAO + -analytic -17.8E-1 00E+0 00E+0 00E+0 00E+0 + +3 NpO2+2 + 6 CO3-2 = (NpO2)3(CO3)6-6 + log_k 51.43 #20GRE/GAO + -analytic 51.43E+0 00E+0 00E+0 00E+0 00E+0 + +3 NpO2+2 - 5 H+ + 5 H2O = (NpO2)3(OH)5+ + log_k -17.12 #01LEM/FUG + delta_h 110.665 #kJ/mol +# Enthalpy of formation: -3900.682 kJ/mol + -analytic 22.67676E-1 00E+0 -57.80436E+2 00E+0 00E+0 + +2 PuO2+2 - 2 H+ + 2 H2O = (PuO2)2(OH)2+2 + log_k -7.5 #01LEM/FUG + delta_h 43.583 #kJ/mol +# Enthalpy of formation: -2172.149 kJ/mol + -analytic 13.54138E-2 00E+0 -22.76499E+2 00E+0 00E+0 + +3 PuO2+2 + 6 CO3-2 = (PuO2)3(CO3)6-6 + log_k 51 #20GRE/GAO + -analytic 51E+0 00E+0 00E+0 00E+0 00E+0 + +11 UO2+2 - 12 H+ + 6 CO3-2 + 12 H2O = (UO2)11(CO3)6(OH)12-2 + log_k 36.4 #03GUI/FAN + -analytic 36.4E+0 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 - H+ + Cit-3 + H2O = (UO2)2(Cit)(OH) + log_k 9.65 #12BER/CRE + -analytic 96.5E-1 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 - 2 H+ + Cit-3 + 2 H2O = (UO2)2(Cit)(OH)2- + log_k 5.3 #12BER/CRE + -analytic 53E-1 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 - 2 H+ + 2 Cit-3 + 2 H2O = (UO2)2(Cit)2(OH)2-4 + log_k 9.29 #12BER/CRE + -analytic 92.9E-1 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 - H+ + 2 Cit-3 + H2O = (UO2)2(Cit)2(OH)-3 + log_k 16.04 #12BER/CRE + -analytic 16.04E+0 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 + 2 Cit-3 = (UO2)2(Cit)2-2 + log_k 21.3 #05HUM/AND + -analytic 21.3E+0 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 - 3 H+ + CO3-2 + 3 H2O = (UO2)2(CO3)(OH)3- + log_k -0.86 #03GUI/FAN + -analytic -86E-2 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 + Edta-4 = (UO2)2(Edta) + log_k 20.6 #05HUM/AND + -analytic 20.6E+0 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 + NpO2+2 + 6 CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k 53.59 #01LEM/FUG + -analytic 53.59E+0 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 - H+ + H2O = (UO2)2(OH)+3 + log_k -2.7 #92GRE/FUG + delta_h 14.353 #kJ/mol +# Enthalpy of formation: -2309.477 kJ/mol + -analytic -18.54623E-2 00E+0 -74.97094E+1 00E+0 00E+0 + +2 UO2+2 - 2 H+ + 2 H2O = (UO2)2(OH)2+2 + log_k -5.62 #20GRE/GAO + delta_h 47.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2561.860 kJ/mol + -analytic 27.54201E-1 00E+0 -24.96768E+2 00E+0 00E+0 + +3 UO2+2 - 3 H+ + CO3-2 + 3 H2O = (UO2)3(CO3)(OH)3+ + log_k 0.66 #03GUI/FAN + delta_h 81.131 #kJ/mol +# Enthalpy of formation: -4508.589 kJ/mol + -analytic 14.87354E+0 00E+0 -42.37767E+2 00E+0 00E+0 + +3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6 + log_k 54 #92GRE/FUG + delta_h -62.7 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -7171.080 kJ/mol + -analytic 43.01543E+0 00E+0 32.75049E+2 00E+0 00E+0 + +3 UO2+2 - 4 H+ + 4 H2O = (UO2)3(OH)4+2 + log_k -11.9 #92GRE/FUG + delta_h 99.2 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -4101.120 kJ/mol + -analytic 54.79094E-1 00E+0 -51.81577E+2 00E+0 00E+0 + +3 UO2+2 - 5 H+ + 5 H2O = (UO2)3(OH)5+ + log_k -15.55 #92GRE/FUG + delta_h 120.7 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -4365.450 kJ/mol + -analytic 55.95732E-1 00E+0 -63.046E+2 00E+0 00E+0 + +3 UO2+2 - 7 H+ + 7 H2O = (UO2)3(OH)7- + log_k -32.2 #92SAN/BRU + delta_h 227.015 #kJ/mol +# Enthalpy of formation: -4830.794 kJ/mol + -analytic 75.71321E-1 00E+0 -11.85782E+3 00E+0 00E+0 + +4 UO2+2 - 7 H+ + 7 H2O = (UO2)4(OH)7+ + log_k -21.9 #92GRE/FUG + -analytic -21.9E+0 00E+0 00E+0 00E+0 00E+0 + +Ag+ + 2 CO3-2 = Ag(CO3)2-3 + log_k 2.16 #97SVE/SHO + delta_h -28.115 #kJ/mol +# Enthalpy of formation: -1272.786 kJ/mol + -analytic -27.65537E-1 00E+0 14.68549E+2 00E+0 00E+0 + +Ag+ + HS- = Ag(HS) + log_k 14.05 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data. + delta_h -78.811 #kJ/mol +# Enthalpy of formation: +10.679 kJ/mol + -analytic 24.29055E-2 00E+0 41.16585E+2 00E+0 00E+0 + +Ag+ + 2 HS- = Ag(HS)2- + log_k 18.45 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data. + delta_h -105.805 #kJ/mol +# Enthalpy of formation: -32.615 kJ/mol + -analytic -86.24032E-3 00E+0 55.2658E+2 00E+0 00E+0 + +Ag+ - H+ + H2O = Ag(OH) + log_k -12 #76BAE/MES + delta_h 47.198 #kJ/mol +# Enthalpy of formation: -132.842 kJ/mol + -analytic -37.31265E-1 00E+0 -24.65323E+2 00E+0 00E+0 + +Ag+ - 2 H+ + 2 H2O = Ag(OH)2- + log_k -24 #76BAE/MES + delta_h 111.635 #kJ/mol +# Enthalpy of formation: -354.235 kJ/mol + -analytic -44.42388E-1 00E+0 -58.31102E+2 00E+0 00E+0 + +Ag+ + S2O3-2 = Ag(S2O3)- + log_k 9.23 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol 74BEL/MAR in 82HÖG +# Enthalpy of formation: -605.490 kJ/mol + -analytic -11.05305E-1 00E+0 30.81471E+2 00E+0 00E+0 + +Ag+ + 2 S2O3-2 = Ag(S2O3)2-3 + log_k 13.64 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol +# Enthalpy of formation: -1285.700 kJ/mol 82WAG/EVA + -analytic -15.8738E-1 00E+0 45.40043E+2 00E+0 00E+0 + +Ag+ + SeO3-2 = Ag(SeO3)- + log_k +3.20 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + -analytic 32E-1 00E+0 00E+0 00E+0 00E+0 + +Ag+ + SO3-2 = Ag(SO3)- + log_k 5.43 + -analytic 54.3E-1 00E+0 00E+0 00E+0 00E+0 + +Ag+ + SO4-2 = Ag(SO4)- + log_k 1.38 + delta_h 4.645 #kJ/mol +# Enthalpy of formation: -798.904 kJ/mol + -analytic 21.93769E-1 00E+0 -24.26252E+1 00E+0 00E+0 + +Ag+ + Br- = AgBr + log_k 4.24 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol +# Enthalpy of formation: -38.748 kJ/mol + -analytic 18.79731E-2 00E+0 12.08112E+2 00E+0 00E+0 + +Ag+ + 2 Br- = AgBr2- + log_k 7.28 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol +# Enthalpy of formation: -182.325 kJ/mol + -analytic -65.55186E-2 00E+0 23.65975E+2 00E+0 00E+0 + +Ag+ + 3 Br- = AgBr3-2 + log_k 8.71 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol +# Enthalpy of formation: -325.180 kJ/mol + -analytic -29.82521E-1 00E+0 34.86125E+2 00E+0 00E+0 + +Ag+ + Cl- = AgCl + log_k 3.27 #91BAL/NOR; Uncertainty to include available data. + delta_h -17.1 #kJ/mol +# Enthalpy of formation: -78.390 kJ/mol + -analytic 27.42086E-2 00E+0 89.31952E+1 00E+0 00E+0 + +Ag+ + 2 Cl- = AgCl2- + log_k 5.27 #91BAL/NOR; Uncertainty to include available data. + delta_h -28.754 #kJ/mol +# Enthalpy of formation: -257.124 kJ/mol + -analytic 23.25154E-2 00E+0 15.01926E+2 00E+0 00E+0 + +Ag+ + 3 Cl- = AgCl3-2 + log_k 5.29 #91BAL/NOR; Uncertainty to include available data. + delta_h -29.167 #kJ/mol +# Enthalpy of formation: -424.616 kJ/mol + -analytic 18.01609E-2 00E+0 15.23499E+2 00E+0 00E+0 + +Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 #91BAL/NOR; Uncertainty to include available data. + delta_h -26.099 #kJ/mol +# Enthalpy of formation: -588.628 kJ/mol + -analytic 93.76515E-2 00E+0 13.63246E+2 00E+0 00E+0 + +Ag+ + CO3-2 = AgCO3- + log_k 2.69 #97SVE/SHO + delta_h -22.838 #kJ/mol +# Enthalpy of formation: -592.278 kJ/mol + -analytic -13.11046E-1 00E+0 11.92912E+2 00E+0 00E+0 + +Ag+ + I- = AgI + log_k 6.58 #76SMI/MAR + delta_h -36.962 #kJ/mol +# Enthalpy of formation: +12.048 kJ/mol + -analytic 10.45356E-2 00E+0 19.3066E+2 00E+0 00E+0 + +Ag+ + 2 I- = AgI2- + log_k 11.7 #76SMI/MAR + delta_h -76.578 #kJ/mol +# Enthalpy of formation: -84.347 kJ/mol + -analytic -17.1589E-1 00E+0 39.99948E+2 00E+0 00E+0 + +Ag+ + 3 I- = AgI3-2 + log_k 13.28 + delta_h -114.914 #kJ/mol +# Enthalpy of formation: -179.463 kJ/mol + -analytic -68.52069E-1 00E+0 60.02376E+2 00E+0 00E+0 + +Ag+ + NO3- = AgNO3 + log_k -0.29 #91BAL/NOR, 68WAG; Uncertainty to include available data. + delta_h -0.74 #kJ/mol +# Enthalpy of formation: -101.800 kJ/mol 82WAG/EVA + -analytic -41.96424E-2 00E+0 38.65289E+0 00E+0 00E+0 + +Al+3 + Cit-3 = Al(Cit) + log_k 9.9 #95AKR/BOU + -analytic 99E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 - H+ + 2 Cit-3 + H2O = Al(Cit)2(OH)-4 + log_k 10.19 #95AKR/BOU + -analytic 10.19E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + 2 Cit-3 = Al(Cit)2-3 + log_k 14.13 #95AKR/BOU + -analytic 14.13E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + Edta-4 = Al(Edta)- + log_k 19.08 #95AKR/BOU + -analytic 19.08E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + H+ + Cit-3 = Al(HCit)+ + log_k 12.9 #95AKR/BOU + -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + H+ + Edta-4 = Al(HEdta) + log_k 21.82 #95AKR/BOU + -analytic 21.82E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + HGlu- = Al(HGlu)+2 + log_k 3.2 #08LAK/KIS + -analytic 32E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 + H+ + Nta-3 = Al(HNta)+ + log_k 15.13 #95AKR/BOU + -analytic 15.13E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + H+ + Ox-2 = Al(HOx)+2 + log_k 7.5 #95AKR/BOU + -analytic 75E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 + IO3- = Al(IO3)+2 + log_k 2.46 #estimation NEA87 08/2/95 + -analytic 24.6E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 + 2 IO3- = Al(IO3)2+ + log_k 4.3 #estimation NEA87 08/2/95 + -analytic 43E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 + Nta-3 = Al(Nta) + log_k 13.23 #95AKR/BOU + -analytic 13.23E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 - 2 H+ + Nta-3 + 2 H2O = Al(Nta)(OH)2-2 + log_k -0.3 #95AKR/BOU + -analytic -30E-2 00E+0 00E+0 00E+0 00E+0 + +Al+3 + 2 Nta-3 = Al(Nta)2-3 + log_k 20.8 #95AKR/BOU + -analytic 20.8E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 - H+ + Cit-3 + H2O = Al(OH)(Cit)- + log_k 8.1 #95AKR/BOU + -analytic 81E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 - H+ + Edta-4 + H2O = Al(OH)(Edta)-2 + log_k 13 #95AKR/BOU + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 - H+ + HGlu- + H2O = Al(OH)(HGlu)+ + log_k -0.39 #08LAK/KIS + -analytic -39E-2 00E+0 00E+0 00E+0 00E+0 + +Al+3 - H+ + 2 HGlu- + H2O = Al(OH)(HGlu)2 + log_k 2.85 #08LAK/KIS + -analytic 28.5E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 - H+ + Nta-3 + H2O = Al(OH)(Nta)- + log_k 6.79 #95AKR/BOU + -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 - H+ + H2O = Al(OH)+2 + log_k -4.95 #95POK/HEL + delta_h 49.759 #kJ/mol +# Enthalpy of formation: -774.471 kJ/mol + -analytic 37.67403E-1 00E+0 -25.99094E+2 00E+0 00E+0 + +Al+3 - 2 H+ + Edta-4 + 2 H2O = Al(OH)2(Edta)-3 + log_k 2.3 #95AKR/BOU + -analytic 23E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 - 2 H+ + HGlu- + 2 H2O = Al(OH)2(HGlu) + log_k -4.85 #08LAK/KIS + -analytic -48.5E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 - 2 H+ + 2 HGlu- + 2 H2O = Al(OH)2(HGlu)2- + log_k -2.6 #08LAK/KIS + -analytic -26E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 - 2 H+ + 2 H2O = Al(OH)2+ + log_k -10.58 + delta_h 98.264 #kJ/mol +# Enthalpy of formation: -1011.796 kJ/mol 95POK/HEL + -analytic 66.35114E-1 00E+0 -51.32686E+2 00E+0 00E+0 + +Al+3 - 2 H+ + F- + 2 H2O = Al(OH)2F + log_k -4.21 + delta_h 118.636 #kJ/mol +# Enthalpy of formation: -1326.774 kJ/mol 01TAG/SCH + -analytic 16.57414E+0 00E+0 -61.9679E+2 00E+0 00E+0 + +Al+3 - 2 H+ + 2 F- + 2 H2O = Al(OH)2F2- + log_k -1.99 + delta_h 134.839 #kJ/mol +# Enthalpy of formation: -1645.921 kJ/mol 01TAG/SCH + -analytic 21.63278E+0 00E+0 -70.43131E+2 00E+0 00E+0 + +Al+3 - 3 H+ + 3 H2O = Al(OH)3 + log_k -16.42 + delta_h 144.686 #kJ/mol +# Enthalpy of formation: -1251.204 kJ/mol 95POK/HEL + -analytic 89.27899E-1 00E+0 -75.57476E+2 00E+0 00E+0 + +Al+3 - 3 H+ + HGlu- + 3 H2O = Al(OH)3(HGlu)- + log_k -11.11 #08LAK/KIS + -analytic -11.11E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 - 4 H+ + 4 H2O = Al(OH)4- + log_k -22.87 + delta_h 180.881 #kJ/mol +# Enthalpy of formation: -1500.839 kJ/mol 95POK/HEL + -analytic 88.18991E-1 00E+0 -94.48073E+2 00E+0 00E+0 + +Al+3 - 4 H+ + HGlu- + 4 H2O = Al(OH)4(HGlu)-2 + log_k -20.47 #13PAL/TAS + -analytic -20.47E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + Ox-2 = Al(Ox)+ + log_k 9.4 #95AKR/BOU + -analytic 94E-1 00E+0 00E+0 00E+0 00E+0 + +Al+3 + 2 Ox-2 = Al(Ox)2- + log_k 15.39 #95AKR/BOU + -analytic 15.39E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + 3 Ox-2 = Al(Ox)3-3 + log_k 18.3 #95AKR/BOU + -analytic 18.3E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + SO4-2 = Al(SO4)+ + log_k 3.17 #01TAG/SCH + delta_h 18.869 #kJ/mol +# Enthalpy of formation: -1428.870 kJ/mol + -analytic 64.75707E-1 00E+0 -98.55965E+1 00E+0 00E+0 + +2 Al+3 - 2 H+ + 4 Ox-2 + 2 H2O = Al2(Ox)4(OH)2-4 + log_k 22 #95AKR/BOU + -analytic 22E+0 00E+0 00E+0 00E+0 00E+0 + +3 Al+3 - 4 H+ + 3 Cit-3 + 4 H2O = Al3(Cit)3(OH)4-4 + log_k 20.6 #95AKR/BOU + -analytic 20.6E+0 00E+0 00E+0 00E+0 00E+0 + +3 Al+3 - 3 H+ + 3 Ox-2 + 3 H2O = Al3(Ox)3(OH)3 + log_k 16 #95AKR/BOU + -analytic 16E+0 00E+0 00E+0 00E+0 00E+0 + +4 Al+3 - 4 H+ + 4 Ox-2 + 4 H2O = Al4(Ox)4(OH)4 + log_k 21 #95AKR/BOU + -analytic 21E+0 00E+0 00E+0 00E+0 00E+0 + +Al+3 + F- = AlF+2 + log_k 6.98 #01TAG/SCH + delta_h -0.345 #kJ/mol +# Enthalpy of formation: -874.094 kJ/mol + -analytic 69.19559E-1 00E+0 18.02061E+0 00E+0 00E+0 + +Al+3 + 2 F- = AlF2+ + log_k 12.5 #01TAG/SCH + delta_h 74.869 #kJ/mol +# Enthalpy of formation: -1134.230 kJ/mol + -analytic 25.61649E+0 00E+0 -39.1068E+2 00E+0 00E+0 + +Al+3 + 3 F- = AlF3 + log_k 16.55 #01TAG/SCH + delta_h 0.616 #kJ/mol +# Enthalpy of formation: -1543.833 kJ/mol + -analytic 16.65792E+0 00E+0 -32.17592E+0 00E+0 00E+0 + +Al+3 + 4 F- = AlF4- + log_k 18.93 #01TAG/SCH + delta_h 0.824 #kJ/mol +# Enthalpy of formation: -1878.974 kJ/mol + -analytic 19.07436E+0 00E+0 -43.04052E+0 00E+0 00E+0 + +Al+3 - H+ + H4(SiO4) = AlH3SiO4+2 + log_k -2.38 #01TAG/SCH + delta_h 77.382 #kJ/mol +# Enthalpy of formation: -1922.212 kJ/mol + -analytic 11.17674E+0 00E+0 -40.41943E+2 00E+0 00E+0 + +Al+3 - H+ + 2 F- + H2O = AlOHF2 + log_k 0.21 + delta_h 139.337 #kJ/mol +# Enthalpy of formation: -1355.593 kJ/mol 01TAG/SCH + -analytic 24.62079E+0 00E+0 -72.78078E+2 00E+0 00E+0 + +Am+3 + Acetate- = Am(Acetate)+2 + log_k 2.94 #11RIC/GRI + -analytic 29.4E-1 00E+0 00E+0 00E+0 00E+0 + +Am+3 + 2 Acetate- = Am(Acetate)2+ + log_k 5.07 #69MOS + -analytic 50.7E-1 00E+0 00E+0 00E+0 00E+0 + +Am+3 + 3 Acetate- = Am(Acetate)3 + log_k 6.54 #69MOS + -analytic 65.4E-1 00E+0 00E+0 00E+0 00E+0 + +Am+3 + Cit-3 = Am(Cit) + log_k 8.55 #05HUM/AND + -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0 + +Am+3 + 2 Cit-3 = Am(Cit)2-3 + log_k 13.9 #05HUM/AND + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 + +Am+3 + CO3-2 = Am(CO3)+ + log_k 7.9 #recalculated from 03GUI/FAN + delta_h 18.174 #kJ/mol +# Enthalpy of formation: -1273.757 kJ/mol + -analytic 11.08395E+0 00E+0 -94.92941E+1 00E+0 00E+0 + +Am+3 + 2 CO3-2 = Am(CO3)2- + log_k 12.6 #recalculated from 03GUI/FAN + -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0 + +Am+3 + 3 CO3-2 = Am(CO3)3-3 + log_k 14.6 #Recalculated from 03GUI/FAN + -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0 + +Am+3 - e- + 5 CO3-2 = Am(CO3)5-6 +# This reaction should be written with Am+4 + log_k -5.1 #03GUI/FAN + -analytic -51E-1 00E+0 00E+0 00E+0 00E+0 + +Am+3 + Edta-4 = Am(Edta)- + log_k 19.67 #05HUM/AND + delta_h -10.6 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2332.100 kJ/mol + -analytic 17.81296E+0 00E+0 55.36766E+1 00E+0 00E+0 + +Am+3 + H2(PO4)- = Am(H2PO4)+2 + log_k 2.46 #20GRE/GAO + -analytic 24.6E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + Am+3 + Cit-3 = Am(HCit)+ + log_k 12.86 #05HUM/AND + -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0 + +2 H+ + Am+3 + 2 Cit-3 = Am(HCit)2- + log_k 23.52 #05HUM/AND + -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + Am+3 + CO3-2 = Am(HCO3)+2 + log_k 13.43 #03GUI/FAN + -analytic 13.43E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + Am+3 + Edta-4 = Am(HEdta) + log_k 21.84 #05HUM/AND + -analytic 21.84E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Am+3 + H2(PO4)- = Am(HPO4)+ + log_k -1.74 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -17.4E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + Am+3 + 2 H2(PO4)- = Am(HPO4)2- + log_k -5.3 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -53E-1 00E+0 00E+0 00E+0 00E+0 + +Am+3 + NO3- = Am(NO3)+2 + log_k 1.28 #20GRE/GAO + delta_h 1.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -821.750 kJ/mol + -analytic 15.95346E-1 00E+0 -94.02055E+0 00E+0 00E+0 + +Am+3 + 2 NO3- = Am(NO3)2+ + log_k 0.88 #20GRE/GAO + delta_h 10.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1019.600 kJ/mol + -analytic 27.72079E-1 00E+0 -56.41233E+1 00E+0 00E+0 + +Am+3 + Nta-3 = Am(Nta) + log_k 13 #95AKR/BOU + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Am+3 + H2O = Am(OH)+2 + log_k -7.2 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 41.492 #kJ/mol +# Enthalpy of formation: -861.038 kJ/mol + -analytic 69.08637E-3 00E+0 -21.67278E+2 00E+0 00E+0 + +- 2 H+ + Am+3 + HGlu- + 2 H2O = Am(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + Am+3 + HIsa- + 2 H2O = Am(OH)2(HIsa) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + Am+3 + 2 H2O = Am(OH)2+ + log_k -15.1 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 94.628 #kJ/mol +# Enthalpy of formation: -1093.732 kJ/mol + -analytic 14.78114E-1 00E+0 -49.42765E+2 00E+0 00E+0 + +- 3 H+ + Am+3 + 3 H2O = Am(OH)3 + log_k -26.2 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 156.808 #kJ/mol +# Enthalpy of formation: -1317.382 kJ/mol + -analytic 12.71582E-1 00E+0 -81.90652E+2 00E+0 00E+0 + +Am+3 + Ox-2 = Am(Ox)+ + log_k 6.51 #05HUM/AND + -analytic 65.1E-1 00E+0 00E+0 00E+0 00E+0 + +Am+3 + 2 Ox-2 = Am(Ox)2- + log_k 10.71 #05HUM/AND + -analytic 10.71E+0 00E+0 00E+0 00E+0 00E+0 + +Am+3 + 3 Ox-2 = Am(Ox)3-3 + log_k 13 #05HUM/AND + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 + +Am+3 + Phthalat-2 = Am(Phthalat)+ + log_k 4.93 #In analogy with Cm + -analytic 49.3E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + Am+3 + H2(PO4)- = Am(PO4) + log_k -7.76 #1. Estimated by correlation with An(III) in function of ionic radii + -analytic -77.6E-1 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + Am+3 + 2 H2(PO4)- = Am(PO4)2-3 + log_k -19.41 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -19.41E+0 00E+0 00E+0 00E+0 00E+0 + +Am+3 + SO4-2 = Am(SO4)+ + log_k 3.5 #20GRE/GAO + delta_h 40 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1486.040 kJ/mol + -analytic 10.5077E+0 00E+0 -20.89346E+2 00E+0 00E+0 + +Am+3 + 2 SO4-2 = Am(SO4)2- + log_k 5 #20GRE/GAO + delta_h 70 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2365.380 kJ/mol + -analytic 17.26347E+0 00E+0 -36.56355E+2 00E+0 00E+0 + +Am+3 + Cl- = AmCl+2 + log_k 0.24 #20GRE/GAO + delta_h 19.39 #kJ/mol 00YEH/MAD +# Enthalpy of formation: -764.390 kJ/mol + -analytic 36.36982E-1 00E+0 -10.1281E+2 00E+0 00E+0 + +Am+3 + 2 Cl- = AmCl2+ + log_k -0.81 #20GRE/GAO + delta_h 54.9 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -895.960 kJ/mol + -analytic 88.08067E-1 00E+0 -28.67627E+2 00E+0 00E+0 + +Am+3 + F- = AmF+2 + log_k 3.4 #20GRE/GAO + delta_h 12.1 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -939.950 kJ/mol + -analytic 55.19829E-1 00E+0 -63.2027E+1 00E+0 00E+0 + +Am+3 + 2 F- = AmF2+ + log_k 5.8 #20GRE/GAO + delta_h 45.1 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1242.300 kJ/mol + -analytic 13.70118E+0 00E+0 -23.55737E+2 00E+0 00E+0 + +Am+3 + 3 F- = AmF3 + log_k 10.82 #69AZI/LYL + delta_h 20.407 #kJ/mol +# Enthalpy of formation: -1602.342 kJ/mol + -analytic 14.39515E+0 00E+0 -10.65932E+2 00E+0 00E+0 + +AmO2+ + CO3-2 = AmO2(CO3)- + log_k 5.1 #03GUI/FAN + -analytic 51E-1 00E+0 00E+0 00E+0 00E+0 + +AmO2+ + 2 CO3-2 = AmO2(CO3)2-3 + log_k 6.7 #03GUI/FAN + -analytic 67E-1 00E+0 00E+0 00E+0 00E+0 + +AmO2+ + 3 CO3-2 = AmO2(CO3)3-5 + log_k 5.1 #03GUI/FAN + -analytic 51E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + AmO2+ + 2 H2O = AmO2(OH)2- + log_k -23.6 #03GUI/FAN + -analytic -23.6E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + AmO2+ + H2O = AmO2OH + log_k -11.3 #03GUI/FAN + -analytic -11.3E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Am+3 + H4(SiO4) = AmSiO(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + delta_h 47.963 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2029.931 kJ/mol + -analytic 60.92757E-1 00E+0 -25.05282E+2 00E+0 00E+0 + +- 3 H+ + H3(AsO3) = AsO3-3 + log_k -38.59 #79IVA/VOR + -analytic -38.59E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + B(OH)4- - H2O = B(OH)3 + log_k 9.24 + delta_h -13.514 #kJ/mol +# Enthalpy of formation: -1072.800 kJ/mol 01LEM/FUG + -analytic 68.72449E-1 00E+0 70.58854E+1 00E+0 00E+0 + +2 H+ + 3 B(OH)4- - 7 H2O = B3O5- + log_k 20.9 #97CRO + -analytic 20.9E+0 00E+0 00E+0 00E+0 00E+0 + +2 H+ + 4 B(OH)4- - 9 H2O = B4O7-2 + log_k 21.9 #97CRO + -analytic 21.9E+0 00E+0 00E+0 00E+0 00E+0 + +Ba+2 + CO3-2 = Ba(CO3) + log_k 2.71 #86BUS/PLU + delta_h 14.841 #kJ/mol 86BUS/PLU +# Enthalpy of formation: -1195.189 kJ/mol + -analytic 53.10032E-1 00E+0 -77.51994E+1 00E+0 00E+0 + +Ba+2 + H+ + CO3-2 = Ba(HCO3)+ + log_k 11.31 #86BUS/PLU + delta_h 8.56 #kJ/mol 86BUS/PLU +# Enthalpy of formation: -1201.470 kJ/mol + -analytic 12.80965E+0 00E+0 -44.71199E+1 00E+0 00E+0 + +Ba+2 + NO3- = Ba(NO3)+ + log_k -0.31 + delta_h 6.819 #kJ/mol +# Enthalpy of formation: -734.831 kJ/mol + -analytic 88.46375E-2 00E+0 -35.61812E+1 00E+0 00E+0 + +Ba+2 - H+ + H2O = Ba(OH)+ + log_k -13.47 #76BAE/MES + delta_h 87.397 #kJ/mol +# Enthalpy of formation: -733.233 kJ/mol + -analytic 18.41297E-1 00E+0 -45.65063E+2 00E+0 00E+0 + +Ba+2 + SO4-2 = Ba(SO4) + log_k 2.7 #76SMI/MAR; Uncertainty to include available data. + delta_h 7.367 #kJ/mol +# Enthalpy of formation: -1436.772 kJ/mol + -analytic 39.90643E-1 00E+0 -38.48052E+1 00E+0 00E+0 + +2 Ba+2 + UO2+2 + 3 CO3-2 = Ba2UO2(CO3)3 + log_k 29.75 #06DON/BRO + -analytic 29.75E+0 00E+0 00E+0 00E+0 00E+0 + +Ba+2 + B(OH)4- = BaB(OH)4+ + log_k 1.49 #80BAS + -analytic 14.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ba+2 + F- = BaF+ + log_k 0.4 + delta_h 6.698 #kJ/mol +# Enthalpy of formation: -863.452 kJ/mol 97SVE/SHO + -analytic 15.73439E-1 00E+0 -34.98609E+1 00E+0 00E+0 + +Ba+2 + UO2+2 + 3 CO3-2 = BaUO2(CO3)3-2 + log_k 25.6 #20GRE/GAO + -analytic 25.6E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + CO3-2 + H2O + Be+2 = Be(OH)(CO3)- + log_k 1.85 #87BRU/GRE + -analytic 18.5E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2O + Be+2 = Be(OH)+ + log_k -5.49 #17CAM/COL + -analytic -54.9E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 2 H2O + Be+2 = Be(OH)2 + log_k -13.7 #20ÇEV/GAO + -analytic -13.7E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + CO3-2 + 2 H2O + Be+2 = Be(OH)2(CO3)-2 + log_k -6.04 #87BRU/GRE + -analytic -60.4E-1 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 H2O + Be+2 = Be(OH)3- + log_k -24.3 #20ÇEV/GAO + -analytic -24.3E+0 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + 4 H2O + Be+2 = Be(OH)4-2 + log_k -37.6 #20ÇEV/GAO + -analytic -37.6E+0 00E+0 00E+0 00E+0 00E+0 + +2 SO4-2 + Be+2 = Be(SO4)2-2 + log_k 3.35 #67SEI/SAK + -analytic 33.5E-1 00E+0 00E+0 00E+0 00E+0 + +3 SO4-2 + Be+2 = Be(SO4)3-4 + log_k 4.58 #67SEI/SAK + -analytic 45.8E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2O + 2 Be+2 = Be2(OH)+3 + log_k -3.47 #87BRU + delta_h 20.42 #kJ/mol 67MES/BAE +# Enthalpy of formation: -1031.010 kJ/mol + -analytic 10.74304E-2 00E+0 -10.66611E+2 00E+0 00E+0 + +- H+ + CO3-2 + H2O + 3 Be+2 = Be3(OH)(CO3)+3 + log_k 9.47 #87BRU/GRE + -analytic 94.7E-1 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 CO3-2 + 3 H2O + 3 Be+2 = Be3(OH)3(CO3)3-3 + log_k 9.04 #87BRU/GRE + -analytic 90.4E-1 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 H2O + 3 Be+2 = Be3(OH)3+3 + log_k -8.86 #87BRU + delta_h 66.944 #kJ/mol 67MES/BAE +# Enthalpy of formation: -1938.946 kJ/mol + -analytic 28.68085E-1 00E+0 -34.96729E+2 00E+0 00E+0 + +- 4 H+ + 3 CO3-2 + 4 H2O + 3 Be+2 = Be3(OH)4(CO3)3-4 + log_k 1.06 #87BRU/GRE + -analytic 10.6E-1 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + CO3-2 + 4 H2O + 5 Be+2 = Be5(OH)4(CO3)+4 + log_k 1.16 #87BRU/GREa + -analytic 11.6E-1 00E+0 00E+0 00E+0 00E+0 + +- 6 H+ + 6 H2O + 5 Be+2 = Be5(OH)6+4 + log_k -19.5 #87BRU + -analytic -19.5E+0 00E+0 00E+0 00E+0 00E+0 + +- 5 H+ + 2 CO3-2 + 5 H2O + 6 Be+2 = Be6(OH)5(CO3)2+3 + log_k 8.91 #87BRU/GREa + -analytic 89.1E-1 00E+0 00E+0 00E+0 00E+0 + +- 8 H+ + 8 H2O + 6 Be+2 = Be6(OH)8+4 + log_k -26.3 #87BRU + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Cl- + Be+2 = BeCl+ + log_k 0.19 #65MOR/JON + -analytic 19E-2 00E+0 00E+0 00E+0 00E+0 + +CO3-2 + Be+2 = BeCO3 + log_k 8.57 #87BRU/GRE + -analytic 85.7E-1 00E+0 00E+0 00E+0 00E+0 + +F- + Be+2 = BeF+ + log_k 5.52 #69MES/BAE + delta_h -1.464 #kJ/mol 69MES/BAE +# Enthalpy of formation: -719.614 kJ/mol + -analytic 52.63518E-1 00E+0 76.47005E+0 00E+0 00E+0 + +2 F- + Be+2 = BeF2 + log_k 9.67 #69MES/BAE + delta_h -6.318 #kJ/mol 69MES/BAE +# Enthalpy of formation: -1059.818 kJ/mol + -analytic 85.63134E-1 00E+0 33.00121E+1 00E+0 00E+0 + +3 F- + Be+2 = BeF3- + log_k 12.44 #69MES/BAE + delta_h -7.531 #kJ/mol 69MES/BAE +# Enthalpy of formation: -1396.381 kJ/mol + -analytic 11.12063E+0 00E+0 39.33715E+1 00E+0 00E+0 + +4 F- + Be+2 = BeF4-2 + log_k 13.44 #69MES/BAE + delta_h -9.456 #kJ/mol 69MES/BAE +# Enthalpy of formation: -1733.656 kJ/mol + -analytic 11.78338E+0 00E+0 49.39213E+1 00E+0 00E+0 + +SO4-2 + Be+2 = BeSO4 + log_k 2.03 #62BEL/KOL + -analytic 20.3E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + F- + B(OH)4- - H2O = BF(OH)3- + log_k 8.94 #77NOR/JEN + delta_h -39.078 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1433.714 kJ/mol + -analytic 20.93828E-1 00E+0 20.41186E+2 00E+0 00E+0 + +2 H+ + 2 F- + B(OH)4- - 2 H2O = BF2(OH)2- + log_k 16.97 #77NOR/JEN + delta_h -38.702 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1482.858 kJ/mol + -analytic 10.1897E+0 00E+0 20.21546E+2 00E+0 00E+0 + +3 H+ + 3 F- + B(OH)4- - 3 H2O = BF3(OH)- + log_k 23.01 #77NOR/JEN + delta_h -38.326 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1532.002 kJ/mol + -analytic 16.29557E+0 00E+0 20.01906E+2 00E+0 00E+0 + +4 H+ + 4 F- + B(OH)4- - 4 H2O = BF4- + log_k 29.62 #77NOR/JEN + delta_h 73.68 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1469.516 kJ/mol + -analytic 42.52818E+0 00E+0 -38.48574E+2 00E+0 00E+0 + +Ca+2 + Acetate- = Ca(Acetate)+ + log_k 1.12 #95DER/DIG + delta_h 0.143 #kJ/mol +# Enthalpy of formation: -1028.867 kJ/mol + -analytic 11.45053E-1 00E+0 -74.6941E-1 00E+0 00E+0 + +Ca+2 + Adipate-2 = Ca(Adipate) + log_k 2.19 #04MAR/SMI from 40TOP/DAV + -analytic 21.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - 3 H+ + Am+3 + 3 H2O = Ca(Am(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + AsO4-3 = Ca(AsO4)- + log_k 5.77 #10MAR/ACC + -analytic 57.7E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Cit-3 = Ca(Cit)- + log_k 4.8 #05HUM/AND + delta_h 0 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2062.920 kJ/mol + -analytic 48E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - 3 H+ + Cm+3 + 3 H2O = Ca(Cm(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Edta-4 = Ca(Edta)-2 + log_k 12.69 #05HUM/AND + delta_h -22.2 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2270.000 kJ/mol + -analytic 88.00727E-1 00E+0 11.59587E+2 00E+0 00E+0 + +Ca+2 + Eu+3 - 3 H+ + 3 H2O = Ca(Eu(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 2 H+ + AsO4-3 = Ca(H2AsO4)+ + log_k 19.87 #10MAR/ACC + -analytic 19.87E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 2 H+ + Cit-3 = Ca(H2Cit)+ + log_k 12.67 #05HUM/AND + -analytic 12.67E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H2(PO4)- = Ca(H2PO4)+ + log_k 1.41 #68CHU/MAR + delta_h 14.226 #kJ/mol 68CHU/MAR +# Enthalpy of formation: -1831.374 kJ/mol + -analytic 39.02288E-1 00E+0 -74.30757E+1 00E+0 00E+0 + +Ca+2 - H+ + H4(SiO4) = Ca(H3SiO4)+ + log_k -8.83 #97SVE/SHO + delta_h 31.633 #kJ/mol +# Enthalpy of formation: -1972.561 kJ/mol + -analytic -32.88136E-1 00E+0 -16.52307E+2 00E+0 00E+0 + +Ca+2 + H+ + AsO4-3 = Ca(HAsO4) + log_k 13.9 #10MAR/ACC + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Cit-3 = Ca(HCit) + log_k 9.28 #05HUM/AND + -analytic 92.8E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + CO3-2 = Ca(HCO3)+ + log_k 11.43 #96BOU1 + delta_h -23.595 #kJ/mol +# Enthalpy of formation: -1241.826 kJ/mol + -analytic 72.96333E-1 00E+0 12.32453E+2 00E+0 00E+0 + +Ca+2 + H+ + Edta-4 = Ca(HEdta)- + log_k 16.23 #05HUM/AND + -analytic 16.23E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + HGlu- = Ca(HGlu)+ + log_k 1.73 #52SCH/LIN + -analytic 17.3E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + HIsa- = Ca(HIsa)+ + log_k 1.7 #05HUM/AND + -analytic 17E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Malonate-2 = Ca(HMalonate)+ + log_k 6.64 #13GRI/CAM + -analytic 66.4E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Nta-3 = Ca(HNta) + log_k 13.4 #95AKR/BOU + -analytic 13.4E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 2 H+ + 2 Nta-3 = Ca(HNta)2-2 + log_k 23.63 #95AKR/BOU + -analytic 23.63E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - 3 H+ + Ho+3 + 3 H2O = Ca(Ho(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Phthalat-2 = Ca(HPhthalat)+ + log_k 6.42 #85DAN/DER + -analytic 64.2E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - H+ + H2(PO4)- = Ca(HPO4) + log_k -4.47 #68CHU/MAR + delta_h 17.407 #kJ/mol 68CHU/MAR +# Enthalpy of formation: -1828.193 kJ/mol + -analytic -14.20425E-1 00E+0 -90.92309E+1 00E+0 00E+0 + +Ca+2 + H+ + Pyrophos-4 = Ca(HPyrophos)- + log_k 13.8 #88CHA/NEW + -analytic 13.8E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Succinat-2 = Ca(HSuccinat)+ + log_k 6.79 #13GRI/CAM + -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + IO3- = Ca(IO3)+ + log_k 0.4 #estimation NEA87 08/2/95 + -analytic 40E-2 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - H+ + HIsa- = Ca(Isa) + log_k -10.4 #05HUM/AND + -analytic -10.4E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Malonate-2 = Ca(Malonate) + log_k 2.43 #13GRI/CAM + -analytic 24.3E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + NH3 = Ca(NH3)+2 + log_k -0.1 #88CHA/NEW + -analytic -10E-2 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 2 NH3 = Ca(NH3)2+2 + log_k -0.7 #88CHA/NEW + -analytic -70E-2 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 3 NH3 = Ca(NH3)3+2 + log_k -1.5 #88CHA/NEW + -analytic -15E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 4 NH3 = Ca(NH3)4+2 + log_k -2.6 #88CHA/NEW + -analytic -26E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + NpO2+ - 2 H+ + 2 H2O = Ca(NpO2(OH)2)+ + log_k -20.6 #20GRE/GAO + -analytic -20.6E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Nta-3 = Ca(Nta)- + log_k 7.73 #95AKR/BOU + -analytic 77.3E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - H+ + HGlu- + H2O = Ca(OH)(HGlu) + log_k -10.4 #02TIT/WIE + -analytic -10.4E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - H+ + H2O = Ca(OH)+ + log_k -12.78 #87GAR/PAR + delta_h 77.207 #kJ/mol +# Enthalpy of formation: -751.623 kJ/mol + -analytic 74.60858E-2 00E+0 -40.32802E+2 00E+0 00E+0 + +Ca+2 + Ox-2 = Ca(Ox) + log_k 3.19 #05HUM/AND + delta_h 6.811 #kJ/mol +# Enthalpy of formation: -1366.849 kJ/mol + -analytic 43.83236E-1 00E+0 -35.57633E+1 00E+0 00E+0 + +Ca+2 + 2 Ox-2 = Ca(Ox)2-2 + log_k 4.02 #05HUM/AND + -analytic 40.2E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Phthalat-2 = Ca(Phthalat) + log_k 2.49 #85DAN/DER + -analytic 24.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - 2 H+ + H2(PO4)- = Ca(PO4)- + log_k -13.1 #68CHU/MAR + delta_h 31.17 #kJ/mol 68CHU/MAR +# Enthalpy of formation: -1814.430 kJ/mol + -analytic -76.3925E-1 00E+0 -16.28122E+2 00E+0 00E+0 + +Ca+2 + Pyrophos-4 = Ca(Pyrophos)-2 + log_k 7.5 #88CHA/NEW + -analytic 75E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + S2O3-2 = Ca(S2O3) + log_k 1.35 + delta_h 3.786 #kJ/mol +# Enthalpy of formation: -1191.500 kJ/mol 03-91 MINTEQL-PSI + -analytic 20.13279E-1 00E+0 -19.77566E+1 00E+0 00E+0 + +Ca+2 + SeO4-2 = Ca(SeO4) + log_k 2 #05OLI/NOL + delta_h 1.475 #kJ/mol +# Enthalpy of formation: -1145.025 kJ/mol + -analytic 22.58409E-1 00E+0 -77.04462E+0 00E+0 00E+0 + +Ca+2 + Sm+3 - 3 H+ + 3 H2O = Ca(Sm(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + SO4-2 = Ca(SO4) + log_k 2.31 #53BEL/GEO + delta_h 4.292 #kJ/mol +# Enthalpy of formation: -1448.047 kJ/mol + -analytic 30.61926E-1 00E+0 -22.41868E+1 00E+0 00E+0 + +Ca+2 + Succinat-2 = Ca(Succinat) + log_k 2.34 #13GRI/CAM + -analytic 23.4E-1 00E+0 00E+0 00E+0 00E+0 + +2 Ca+2 - 4 H+ + Am+3 + 4 H2O = Ca2(Am(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 + +2 Ca+2 - 4 H+ + Cm+3 + 4 H2O = Ca2(Cm(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 + +2 Ca+2 + Eu+3 - 4 H+ + 4 H2O = Ca2(Eu(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 + +2 Ca+2 - 4 H+ + Ho+3 + 4 H2O = Ca2(Ho(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 + +2 Ca+2 + Sm+3 - 4 H+ + 4 H2O = Ca2(Sm(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 + +2 Ca+2 + UO2+2 + 3 CO3-2 = Ca2UO2(CO3)3 + log_k 30.8 #20GRE/GAO + delta_h -47 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -4177.690 kJ/mol + -analytic 22.56595E+0 00E+0 24.54981E+2 00E+0 00E+0 + +3 Ca+2 - 6 H+ + Am+3 + 6 H2O = Ca3(Am(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 + +3 Ca+2 - 6 H+ + Cm+3 + 6 H2O = Ca3(Cm(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 + +3 Ca+2 + Eu+3 - 6 H+ + 6 H2O = Ca3(Eu(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 + +3 Ca+2 - 6 H+ + Ho+3 + 6 H2O = Ca3(Ho(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 + +3 Ca+2 + NpO2+ - 5 H+ + 5 H2O = Ca3(NpO2(OH)5)+2 + log_k -54.8 #20GRE/GAO + -analytic -54.8E+0 00E+0 00E+0 00E+0 00E+0 + +3 Ca+2 + Sm+3 - 6 H+ + 6 H2O = Ca3(Sm(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 + +4 Ca+2 + Pu+4 - 8 H+ + 8 H2O = Ca4Pu(OH)8+4 + log_k -56.97 #20GRE/GAO + -analytic -56.97E+0 00E+0 00E+0 00E+0 00E+0 + +4 Ca+2 + Th+4 - 8 H+ + 8 H2O = Ca4Th(OH)8+4 + log_k -63.1 #08ALT/NEC + -analytic -63.1E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + B(OH)4- = CaB(OH)4+ + log_k 1.8 #97CRO + -analytic 18E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + CO3-2 = CaCO3 + log_k 3.22 #96BOU1 + delta_h 14.83 #kJ/mol +# Enthalpy of formation: -1203.400 kJ/mol 96BOU1 + -analytic 58.18104E-1 00E+0 -77.46248E+1 00E+0 00E+0 + +Ca+2 + CrO4-2 = CaCrO4 + log_k 2.77 #00PER/PAL + -analytic 27.7E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + F- = CaF+ + log_k 0.94 #96BOU + delta_h 17.238 #kJ/mol 96BOU +# Enthalpy of formation: -861.112 kJ/mol + -analytic 39.59968E-1 00E+0 -90.04034E+1 00E+0 00E+0 + +Ca+2 + I- = CaI+ + log_k 0.14 #92JOH/OEL + -analytic 14E-2 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 2 I- = CaI2 + log_k -0.02 #92JOH/OEL + -analytic -20E-3 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Pu+4 - 4 H+ + HIsa- + 4 H2O = CaPu(OH)4(HIsa)+ + log_k -1.66 #18TAS/GAO1 + -analytic -16.6E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Pu+4 - 5 H+ + HIsa- + 5 H2O = CaPu(OH)5(HIsa) + log_k -12.7 #18TAS/GAO1 + -analytic -12.7E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + UO2+2 + 3 CO3-2 = CaUO2(CO3)3-2 + log_k 27 #20GRE/GAO + delta_h -47 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -3634.690 kJ/mol + -analytic 18.76595E+0 00E+0 24.54981E+2 00E+0 00E+0 + +Cd+2 + CO3-2 = Cd(CO3) + log_k 4.7 #91RAI/FEL1 + delta_h 4.299 #kJ/mol +# Enthalpy of formation: -746.851 kJ/mol + -analytic 54.53152E-1 00E+0 -22.45524E+1 00E+0 00E+0 + +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + log_k 6.5 #91RAI/FEL1 + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 + +Cd+2 + H2(PO4)- = Cd(H2PO4)+ + log_k 1.8 #01AYA/MAD + -analytic 18E-1 00E+0 00E+0 00E+0 00E+0 + +Cd+2 + H+ + CO3-2 = Cd(HCO3)+ + log_k 11.83 #93STI/PAR + -analytic 11.83E+0 00E+0 00E+0 00E+0 00E+0 + +Cd+2 + 2 HS- = Cd(HS)2 + log_k 14.43 #99WAN/TES + -analytic 14.43E+0 00E+0 00E+0 00E+0 00E+0 + +Cd+2 + NH3 = Cd(NH3)+2 + log_k 2.52 + -analytic 25.2E-1 00E+0 00E+0 00E+0 00E+0 + +Cd+2 + 2 NH3 = Cd(NH3)2+2 + log_k 4.87 + delta_h -27.965 #kJ/mol +# Enthalpy of formation: -266.225 kJ/mol + -analytic -29.2577E-3 00E+0 14.60714E+2 00E+0 00E+0 + +Cd+2 + 3 NH3 = Cd(NH3)3+2 + log_k 5.93 #ANDRA report (C RP 0ENQ 02-001, Interpolated + -analytic 59.3E-1 00E+0 00E+0 00E+0 00E+0 + +Cd+2 + 4 NH3 = Cd(NH3)4+2 + log_k 7.3 + delta_h -49.714 #kJ/mol +# Enthalpy of formation: -450.314 kJ/mol + -analytic -14.09519E-1 00E+0 25.96743E+2 00E+0 00E+0 + +Cd+2 + NO3- = Cd(NO3)+ + log_k 0.46 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol 74NAU/RYZ in 91BAL/NOR +# Enthalpy of formation: -304.527 kJ/mol + -analytic -33.51663E-1 00E+0 11.36447E+2 00E+0 00E+0 + +Cd+2 + 2 NO3- = Cd(NO3)2 + log_k 0.17 #97CRO + -analytic 17E-2 00E+0 00E+0 00E+0 00E+0 + +Cd+2 - H+ + H2O = Cd(OH)+ + log_k -10.08 #81BAE/MES + delta_h 54.81 #kJ/mol 81BAE/MES +# Enthalpy of formation: -306.940 kJ/mol + -analytic -47.77002E-2 00E+0 -28.62926E+2 00E+0 00E+0 + +Cd+2 - 2 H+ + 2 H2O = Cd(OH)2 + log_k -20.9 #91RAI/FEL1 + delta_h 114.9 #kJ/mol +# Enthalpy of formation: -532.680 kJ/mol + -analytic -77.03841E-2 00E+0 -60.01645E+2 00E+0 00E+0 + +Cd+2 - 3 H+ + 3 H2O = Cd(OH)3- + log_k -33.3 #81BAE/MES + delta_h 156.416 #kJ/mol +# Enthalpy of formation: -776.994 kJ/mol + -analytic -58.97093E-1 00E+0 -81.70177E+2 00E+0 00E+0 + +Cd+2 - 4 H+ + 4 H2O = Cd(OH)4-2 + log_k -47.48 #91RAI/FEL1 + delta_h 229.57 #kJ/mol +# Enthalpy of formation: -989.669 kJ/mol + -analytic -72.61062E-1 00E+0 -11.99128E+3 00E+0 00E+0 + +Cd+2 + Pyrophos-4 = Cd(Pyrophos)-2 + log_k 8.7 #92CLE/DER + -analytic 87E-1 00E+0 00E+0 00E+0 00E+0 + +Cd+2 + S2O3-2 = Cd(S2O3) + log_k 2.46 + delta_h 5.405 #kJ/mol +# Enthalpy of formation: -722.801 kJ/mol 74NAU/RYZ + -analytic 34.06915E-1 00E+0 -28.23228E+1 00E+0 00E+0 + +Cd+2 + SeO4-2 = Cd(SeO4) + log_k 2.27 #05OLI/NOL + delta_h 8.3 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -671.120 kJ/mol + -analytic 37.24098E-1 00E+0 -43.35392E+1 00E+0 00E+0 + +Cd+2 + SO4-2 = Cd(SO4) + log_k 2.37 #97MAR/SMI + delta_h 8.7 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -976.560 kJ/mol + -analytic 38.94175E-1 00E+0 -45.44326E+1 00E+0 00E+0 + +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.44 #76SMI/MAR + -analytic 34.4E-1 00E+0 00E+0 00E+0 00E+0 + +4 Cd+2 - 4 H+ + 4 H2O = Cd4(OH)4+4 + log_k -32.07 + delta_h 172.135 #kJ/mol +# Enthalpy of formation: -1274.865 kJ/mol 99YUN/GLU + -analytic -19.13243E-1 00E+0 -89.91237E+2 00E+0 00E+0 + +Cd+2 + Br- = CdBr+ + log_k 2.16 + delta_h -7.959 #kJ/mol +# Enthalpy of formation: -205.289 kJ/mol + -analytic 76.56431E-2 00E+0 41.57275E+1 00E+0 00E+0 + +Cd+2 + 2 Br- = CdBr2 + log_k 2.92 + delta_h -15.743 #kJ/mol +# Enthalpy of formation: -334.482 kJ/mol + -analytic 16.19448E-2 00E+0 82.23142E+1 00E+0 00E+0 + +Cd+2 + 3 Br- = CdBr3- + log_k 3.19 + delta_h -28.846 #kJ/mol +# Enthalpy of formation: -468.995 kJ/mol + -analytic -18.63602E-1 00E+0 15.06732E+2 00E+0 00E+0 + +Cd+2 + Cl- = CdCl+ + log_k 1.97 #76BAE/MES + delta_h -5.52 #kJ/mol +# Enthalpy of formation: -248.520 kJ/mol + -analytic 10.02938E-1 00E+0 28.83297E+1 00E+0 00E+0 + +Cd+2 + 2 Cl- = CdCl2 + log_k 2.59 #76BAE/MES + delta_h -14.068 #kJ/mol +# Enthalpy of formation: -424.148 kJ/mol + -analytic 12.53922E-2 00E+0 73.48228E+1 00E+0 00E+0 + +Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 #76BAE/MES + delta_h -25.804 #kJ/mol +# Enthalpy of formation: -602.963 kJ/mol + -analytic -21.20667E-1 00E+0 13.47837E+2 00E+0 00E+0 + +Cd+2 + 4 Cl- = CdCl4-2 + log_k 1.47 #76BAE/MES + delta_h -44.765 #kJ/mol +# Enthalpy of formation: -789.004 kJ/mol + -analytic -63.72491E-1 00E+0 23.38239E+2 00E+0 00E+0 + +Cd+2 - H+ + H2(PO4)- = CdHPO4 + log_k -2.38 #01AYA/MAD + -analytic -23.8E-1 00E+0 00E+0 00E+0 00E+0 + +Cd+2 + HS- = CdHS+ + log_k 7.38 #99WAN/TES + -analytic 73.8E-1 00E+0 00E+0 00E+0 00E+0 + +Cd+2 + I- = CdI+ + log_k 2.09 + delta_h -8.739 #kJ/mol +# Enthalpy of formation: -141.439 kJ/mol + -analytic 55.89929E-2 00E+0 45.64698E+1 00E+0 00E+0 + +Cd+2 + 2 I- = CdI2 + log_k 3.53 + delta_h -18.988 #kJ/mol +# Enthalpy of formation: -208.468 kJ/mol + -analytic 20.34452E-2 00E+0 99.18123E+1 00E+0 00E+0 + +Cd+2 + 3 I- = CdI3- + log_k 4.64 + delta_h -38.648 #kJ/mol +# Enthalpy of formation: -284.907 kJ/mol + -analytic -21.30839E-1 00E+0 20.18726E+2 00E+0 00E+0 + +Cd+2 + 4 I- = CdI4-2 + log_k 5.48 + delta_h -75.61 #kJ/mol +# Enthalpy of formation: -378.649 kJ/mol + -analytic -77.66303E-1 00E+0 39.49385E+2 00E+0 00E+0 + +- H+ + CH4 = CH3- + log_k -46 #18BLA/BUR + -analytic -46E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + CH4 + Hg+2 = CH3Hg+ + log_k 3 #18BLA/BUR + -analytic 30E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + Cl- + CH4 + Hg+2 = CH3HgCl + log_k 8.45 #18BLA/BUR + -analytic 84.5E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + CO3-2 + CH4 + Hg+2 = CH3HgCO3- + log_k 9.1 #18BLA/BUR + -analytic 91E-1 00E+0 00E+0 00E+0 00E+0 + +CO3-2 + CH4 + Hg+2 = CH3HgHCO3 + log_k 15.93 #18BLA/BUR + -analytic 15.93E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + CH4 + H2O + Hg+2 = CH3HgOH + log_k -1.53 #18BLA/BUR + -analytic -15.3E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + HS- + CH4 + Hg+2 = CH3HgS- + log_k 7 #18BLA/BUR + -analytic 70E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + HS- + CH4 + Hg+2 = CH3HgSH + log_k 17.5 #18BLA/BUR + -analytic 17.5E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + SO4-2 + CH4 + Hg+2 = CH3HgSO4- + log_k 5.64 #18BLA/BUR + -analytic 56.4E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 e- + 2 Cl- = Cl2 + log_k -47.21 + delta_h 310.76 #kJ/mol +# Enthalpy of formation: -23.400 kJ/mol 82WAG/EVA + -analytic 72.32815E-1 00E+0 -16.23213E+3 00E+0 00E+0 + +- 8 H+ - 8 e- + Cl- + 4 H2O = ClO4- + log_k -187.79 + delta_h 1182.3 #kJ/mol +# Enthalpy of formation: -128.100 kJ/mol 89COX/WAG + -analytic 19.34007E+0 00E+0 -61.75583E+3 00E+0 00E+0 + +Cm+3 + Acetate- = Cm(Acetate)+2 + log_k 3.01 #11RIC/GRI + -analytic 30.1E-1 00E+0 00E+0 00E+0 00E+0 + +Cm+3 + 2 Acetate- = Cm(Acetate)2+ + log_k 4.96 #12GRI/GAR2 + -analytic 49.6E-1 00E+0 00E+0 00E+0 00E+0 + +Cm+3 + 3 Acetate- = Cm(Acetate)3 + log_k 6.3 #69MOS + -analytic 63E-1 00E+0 00E+0 00E+0 00E+0 + +Cit-3 + Cm+3 = Cm(Cit) + log_k 8.55 #Analogy with Am + -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0 + +2 Cit-3 + Cm+3 = Cm(Cit)2-3 + log_k 13.9 #Analogy with Am + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 + +CO3-2 + Cm+3 = Cm(CO3)+ + log_k 7.9 #06DUR/CER + delta_h 16.981 #kJ/mol +# Enthalpy of formation: -1273.250 kJ/mol + -analytic 10.87494E+0 00E+0 -88.69794E+1 00E+0 00E+0 + +2 CO3-2 + Cm+3 = Cm(CO3)2- + log_k 12.6 #06DUR/CER + -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0 + +3 CO3-2 + Cm+3 = Cm(CO3)3-3 + log_k 14.6 #06DUR/CER + -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0 + +Edta-4 + Cm+3 = Cm(Edta)- + log_k 19.67 #Analogy with Am(Edta)- + -analytic 19.67E+0 00E+0 00E+0 00E+0 00E+0 + +H2(PO4)- + Cm+3 = Cm(H2PO4)+2 + log_k 2.46 #20GRE/GAO + -analytic 24.6E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + Cit-3 + Cm+3 = Cm(HCit)+ + log_k 12.86 #Analogy with Am + -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0 + +2 H+ + 2 Cit-3 + Cm+3 = Cm(HCit)2- + log_k 23.52 #Analogy with Am + -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + Edta-4 + Cm+3 = Cm(HEdta) + log_k 21.84 #Analogy with Am(HEdta) + -analytic 21.84E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2(PO4)- + Cm+3 = Cm(HPO4)+ + log_k -1.69 #Estimated by correlation with An(III) in function of ionic radii + -analytic -16.9E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 2 H2(PO4)- + Cm+3 = Cm(HPO4)2- + log_k -5.19 #Estimated by correlation with An(III) in function of ionic radii + -analytic -51.9E-1 00E+0 00E+0 00E+0 00E+0 + +NO3- + Cm+3 = Cm(NO3)+2 + log_k 1.28 #20GRE/GAO + delta_h 1.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -820.050 kJ/mol + -analytic 15.95346E-1 00E+0 -94.02055E+0 00E+0 00E+0 + +2 NO3- + Cm+3 = Cm(NO3)2+ + log_k 0.88 #20GRE/GAO + delta_h 10.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1017.900 kJ/mol + -analytic 27.72079E-1 00E+0 -56.41233E+1 00E+0 00E+0 + +Nta-3 + Cm+3 = Cm(Nta) + log_k 13 #Analogy with Am(Nta)(aq) + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Cm+3 + H2O = Cm(OH)+2 + log_k -7.2 #03GUI/FAN + delta_h 38.51 #kJ/mol +# Enthalpy of formation: -862.320 kJ/mol + -analytic -45.33376E-2 00E+0 -20.11517E+2 00E+0 00E+0 + +- 2 H+ + HGlu- + Cm+3 + 2 H2O = Cm(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + HIsa- + Cm+3 + 2 H2O = Cm(OH)2(HIsa) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + Cm+3 + 2 H2O = Cm(OH)2+ + log_k -15.1 #03GUI/FAN + delta_h 91.646 #kJ/mol +# Enthalpy of formation: -1095.013 kJ/mol + -analytic 95.569E-2 00E+0 -47.87004E+2 00E+0 00E+0 + +- 3 H+ + Cm+3 + 3 H2O = Cm(OH)3 + log_k -26.2 #03GUI/FAN + delta_h 153.826 #kJ/mol +# Enthalpy of formation: -1318.663 kJ/mol + -analytic 74.91584E-2 00E+0 -80.34892E+2 00E+0 00E+0 + +Ox-2 + Cm+3 = Cm(Ox)+ + log_k 6.48 #95AKR/BOU + -analytic 64.8E-1 00E+0 00E+0 00E+0 00E+0 + +2 Ox-2 + Cm+3 = Cm(Ox)2- + log_k 10.4 #95AKR/BOU + -analytic 10.4E+0 00E+0 00E+0 00E+0 00E+0 + +3 Ox-2 + Cm+3 = Cm(Ox)3-3 + log_k 12.84 #95AKR/BOU + -analytic 12.84E+0 00E+0 00E+0 00E+0 00E+0 + +Cm+3 + Phthalat-2 = Cm(Phthalat)+ + log_k 4.93 #11GRI/COL2 from 95PAN/KLE + -analytic 49.3E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + H2(PO4)- + Cm+3 = Cm(PO4) + log_k -7.65 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -76.5E-1 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + 2 H2(PO4)- + Cm+3 = Cm(PO4)2-3 + log_k -19.2 #Estimated by correlation with An(III) in function of ionic radii + -analytic -19.2E+0 00E+0 00E+0 00E+0 00E+0 + +SO4-2 + Cm+3 = Cm(SO4)+ + log_k 3.5 #20GRE/GAO + delta_h 40 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1484.340 kJ/mol + -analytic 10.5077E+0 00E+0 -20.89346E+2 00E+0 00E+0 + +2 SO4-2 + Cm+3 = Cm(SO4)2- + log_k 5 #20GRE/GAO + delta_h 70 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2363.680 kJ/mol + -analytic 17.26347E+0 00E+0 -36.56355E+2 00E+0 00E+0 + +Cl- + Cm+3 = CmCl+2 + log_k 0.24 #20GRE/GAO + delta_h 44.483 #kJ/mol +# Enthalpy of formation: -737.597 kJ/mol + -analytic 80.33087E-1 00E+0 -23.23509E+2 00E+0 00E+0 + +2 Cl- + Cm+3 = CmCl2+ + log_k -0.81 #20GRE/GAO + delta_h 54.9 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -894.260 kJ/mol + -analytic 88.08067E-1 00E+0 -28.67627E+2 00E+0 00E+0 + +F- + Cm+3 = CmF+2 + log_k 3.4 #20GRE/GAO + delta_h 12.1 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -938.250 kJ/mol + -analytic 55.19829E-1 00E+0 -63.2027E+1 00E+0 00E+0 + +2 F- + Cm+3 = CmF2+ + log_k 5.8 #20GRE/GAO + delta_h 45.1 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1240.600 kJ/mol + -analytic 13.70118E+0 00E+0 -23.55737E+2 00E+0 00E+0 + +3 F- + Cm+3 = CmF3 + log_k 11.18 #69AZI/LYL + delta_h 15.371 #kJ/mol +# Enthalpy of formation: -1605.678 kJ/mol + -analytic 13.87288E+0 00E+0 -80.28832E+1 00E+0 00E+0 + +H+ + CO3-2 + Cm+3 = CmHCO3+2 + log_k 13.43 #03GUI/FAN, same as Am + -analytic 13.43E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + H4(SiO4) + Cm+3 = CmSiO(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + delta_h 47.963 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2028.231 kJ/mol + -analytic 60.92757E-1 00E+0 -25.05282E+2 00E+0 00E+0 + +4 H+ + 2 e- + CO3-2 - 2 H2O = CO + log_k 11.6 + delta_h -17.39 #kJ/mol +# Enthalpy of formation: -120.960 kJ/mol 82WAG/EVA + -analytic 85.53403E-1 00E+0 90.8343E+1 00E+0 00E+0 + +Co+2 + 2 HS- = Co(HS)2 + log_k 8.77 #66KHO; Uncertainty to include available data. + -analytic 87.7E-1 00E+0 00E+0 00E+0 00E+0 + +Co+2 - H+ + H2O = Co(OH)+ + log_k -9.23 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol +# Enthalpy of formation: -297.468 kJ/mol + -analytic -11.77803E-1 00E+0 -24.00762E+2 00E+0 00E+0 + +Co+2 - 2 H+ + 2 H2O = Co(OH)2 + log_k -18.6 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol +# Enthalpy of formation: -523.552 kJ/mol + -analytic -80.92855E-3 00E+0 -55.21461E+2 00E+0 00E+0 + +Co+2 - 3 H+ + 3 H2O = Co(OH)3- + log_k -31.7 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol +# Enthalpy of formation: -754.792 kJ/mol + -analytic -36.17171E-1 00E+0 -83.72895E+2 00E+0 00E+0 + +Co+2 - 4 H+ + 4 H2O = Co(OH)4-2 + log_k -46.42 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol +# Enthalpy of formation: -986.435 kJ/mol + -analytic -88.44191E-1 00E+0 -11.20323E+3 00E+0 00E+0 + +Co+2 + SeO4-2 = Co(SeO4) + log_k 2.7 #05OLI/NOL + delta_h -3.617 #kJ/mol +# Enthalpy of formation: -664.716 kJ/mol + -analytic 20.66329E-1 00E+0 18.89291E+1 00E+0 00E+0 + +2 H+ + CO3-2 - H2O = CO2 + log_k 16.68 + delta_h -23.86 #kJ/mol +# Enthalpy of formation: -413.260 kJ/mol 89COX/WAG + -analytic 12.49991E+0 00E+0 12.46295E+2 00E+0 00E+0 + +2 Co+2 - H+ + H2O = Co2(OH)+3 + log_k -9.83 #98PLY/ZHA1 + delta_h 30.03 #kJ/mol +# Enthalpy of formation: -371.000 kJ/mol 98PLY/ZHA1 + -analytic -45.6897E-1 00E+0 -15.68576E+2 00E+0 00E+0 + +4 Co+2 - 4 H+ + 4 H2O = Co4(OH)4+4 + log_k -29.88 #98PLY/ZHA1 + delta_h 149.72 #kJ/mol +# Enthalpy of formation: -1224.000 kJ/mol 98PLY/ZHA1 + -analytic -36.50182E-1 00E+0 -78.2042E+2 00E+0 00E+0 + +Co+2 + Cl- = CoCl+ + log_k 0.57 #81TUR/WHI; Uncertainty to include available data. + delta_h -2.18 #kJ/mol +# Enthalpy of formation: -226.859 kJ/mol + -analytic 18.80804E-2 00E+0 11.38693E+1 00E+0 00E+0 + +Co+2 + 2 Cl- = CoCl2 + log_k 0.02 #06BLA/IGN; Uncertainty from 89PAN/SUS + delta_h 4.074 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -387.686 kJ/mol + -analytic 73.37342E-2 00E+0 -21.27998E+1 00E+0 00E+0 + +Co+2 + 3 Cl- = CoCl3- + log_k -1.71 #06BLA/IGN; Uncertainty 89PAN/SUS + delta_h 6.688 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -552.152 kJ/mol + -analytic -53.83127E-2 00E+0 -34.93386E+1 00E+0 00E+0 + +Co+2 + 4 Cl- = CoCl4-2 + log_k -2.09 #06BLA/IGN + delta_h 22.57 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -703.350 kJ/mol + -analytic 18.64094E-1 00E+0 -11.78913E+2 00E+0 00E+0 + +Co+2 + CO3-2 = CoCO3 + log_k 4.23 #97MAR/SMI; Uncertainty to include available data. + -analytic 42.3E-1 00E+0 00E+0 00E+0 00E+0 + +Co+2 + F- = CoF+ + log_k 1.5 #97MAR/SMI + delta_h -0.631 #kJ/mol +# Enthalpy of formation: -393.580 kJ/mol + -analytic 13.89454E-1 00E+0 32.95943E+0 00E+0 00E+0 + +Co+2 + H+ + CO3-2 = CoHCO3+ + log_k 12.22 #97MAR/SMI; Uncertainty to include available data. + -analytic 12.22E+0 00E+0 00E+0 00E+0 00E+0 + +Co+2 - H+ + H2(PO4)- = CoHPO4 + log_k -4.15 #97MAR/SMI; Uncertainty to include available data and is preliminary. + -analytic -41.5E-1 00E+0 00E+0 00E+0 00E+0 + +Co+2 + HS- = CoHS+ + log_k 5.67 #66KHO; Uncertainty to include available data. + -analytic 56.7E-1 00E+0 00E+0 00E+0 00E+0 + +Co+2 + S2O3-2 = CoS2O3 + log_k 2.05 #51DEN/MON + -analytic 20.5E-1 00E+0 00E+0 00E+0 00E+0 + +Co+2 + SO4-2 = CoSO4 + log_k 2.3 #97MAR/SMI; Uncertainty to include available data. + delta_h 2.092 #kJ/mol 74NAU/RYZ +# Enthalpy of formation: -964.848 kJ/mol + -analytic 26.66503E-1 00E+0 -10.92728E+1 00E+0 00E+0 + +H2(PO4)- + Cr+3 = Cr(H2PO4)+2 + log_k 2.56 #66LAH/ADI + -analytic 25.6E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2(PO4)- + Cr+3 = Cr(HPO4)+ + log_k 2.25 #76ALE/MAS + -analytic 22.5E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + 2 CO3-2 + Cr+3 + H2O = Cr(OH)(CO3)2-2 + log_k 9.73 #07RAI/MOO + -analytic 97.3E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + Cr+2 + H2O = Cr(OH)+ + log_k -5.3 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol +# Enthalpy of formation: -413.117 kJ/mol + -analytic 13.06233E-3 00E+0 -15.8409E+2 00E+0 00E+0 + +- H+ + Cr+3 + H2O = Cr(OH)+2 + log_k -3.42 #04RAI/MOO + delta_h 37.222 #kJ/mol +# Enthalpy of formation: -489.108 kJ/mol + -analytic 31.01014E-1 00E+0 -19.4424E+2 00E+0 00E+0 + +- 2 H+ + Cr+3 + 2 H2O = Cr(OH)2+ + log_k -8.9 #11GRI/COL4 + delta_h 93.198 #kJ/mol +# Enthalpy of formation: -718.961 kJ/mol + -analytic 74.27589E-1 00E+0 -48.68071E+2 00E+0 00E+0 + +- 3 H+ + Cr+3 + 3 H2O = Cr(OH)3 + log_k -14.34 #04RAI/MOO + delta_h 143.704 #kJ/mol +# Enthalpy of formation: -954.285 kJ/mol + -analytic 10.83586E+0 00E+0 -75.06183E+2 00E+0 00E+0 + +- 3 H+ + H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(H2PO4)- + log_k -11.56 #04RAI/MOO + -analytic -11.56E+0 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 2 H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(H2PO4)2-2 + log_k -10.86 #04RAI/MOO + -analytic -10.86E+0 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(HPO4)-2 + log_k -19.58 #04RAI/MOO + -analytic -19.58E+0 00E+0 00E+0 00E+0 00E+0 + +- 5 H+ + H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(PO4)-3 + log_k -30.24 #98ZIE/JON + -analytic -30.24E+0 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + Cr+3 + 4 H2O = Cr(OH)4- + log_k -25.86 #04RAI/MOO + delta_h 193.614 #kJ/mol +# Enthalpy of formation: -1190.205 kJ/mol + -analytic 80.59717E-1 00E+0 -10.11316E+3 00E+0 00E+0 + +- 4 H+ + CO3-2 + Cr+3 + 4 H2O = Cr(OH)4(CO3)-3 + log_k -25.69 #07RAI/MOO + -analytic -25.69E+0 00E+0 00E+0 00E+0 00E+0 + +- 5 H+ + 2 H2(PO4)- + Cr+3 + 4 H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.76 #98ZIE/JON + delta_h 14 #kJ/mol 98ZIE/JON +# Enthalpy of formation: -3975.020 kJ/mol + -analytic -26.30731E+0 00E+0 -73.12709E+1 00E+0 00E+0 + +- H+ + 2 Cl- + Cr+3 + H2O = Cr(OH)Cl2 + log_k -5.73 + delta_h 32.72 #kJ/mol +# Enthalpy of formation: -827.770 kJ/mol 76DEL/HEP + -analytic 22.97936E-4 00E+0 -17.09085E+2 00E+0 00E+0 + +- H+ + CO3-2 + Cr+3 + H2O = Cr(OH)CO3 + log_k 4 #07RAI/MOO + -analytic 40E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 2 Cr+3 + 2 H2O = Cr2(OH)2+4 + log_k -4 #11GRI/COL4 + -analytic -40E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + 2 CrO4-2 - H2O = Cr2O7-2 + log_k 14.75 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol +# Enthalpy of formation: -1475.923 kJ/mol + -analytic 14.09268E+0 00E+0 19.59806E+1 00E+0 00E+0 + +- 4 H+ + 3 Cr+3 + 4 H2O = Cr3(OH)4+5 + log_k -7.6 #11GRI/COL4 + -analytic -76E-1 00E+0 00E+0 00E+0 00E+0 + +Br- + Cr+3 = CrBr+2 + log_k -0.62 + delta_h 22.588 #kJ/mol +# Enthalpy of formation: -339.322 kJ/mol 76DEL/HEP + -analytic 33.37248E-1 00E+0 -11.79853E+2 00E+0 00E+0 + +Cl- + Cr+2 = CrCl+ + log_k 5.6 #91ALL/BRO + delta_h -20.2 #kJ/mol 91ALL/BRO +# Enthalpy of formation: -344.894 kJ/mol + -analytic 20.61112E-1 00E+0 10.55119E+2 00E+0 00E+0 + +Cl- + Cr+3 = CrCl+2 + log_k 0.62 #64SIL/MAR + delta_h 20.92 #kJ/mol 64SIL/MAR +# Enthalpy of formation: -386.660 kJ/mol + -analytic 42.85027E-1 00E+0 -10.92728E+2 00E+0 00E+0 + +2 Cl- + Cr+3 = CrCl2+ + log_k -0.71 #64SIL/MAR + delta_h 20.92 #kJ/mol 64SIL/MAR +# Enthalpy of formation: -553.740 kJ/mol + -analytic 29.55027E-1 00E+0 -10.92728E+2 00E+0 00E+0 + +F- + Cr+3 = CrF+2 + log_k 5.21 #81TUR/WHI + delta_h -2.51 #kJ/mol 53HEP/JOL +# Enthalpy of formation: -578.360 kJ/mol + -analytic 47.70267E-1 00E+0 13.11064E+1 00E+0 00E+0 + +2 F- + Cr+3 = CrF2+ + log_k 9.31 #81TUR/WHI + delta_h -0.418 #kJ/mol 53HEP/JOL +# Enthalpy of formation: -911.618 kJ/mol + -analytic 92.3677E-1 00E+0 21.83366E+0 00E+0 00E+0 + +3 F- + Cr+3 = CrF3 + log_k 11.91 #81TUR/WHI + -analytic 11.91E+0 00E+0 00E+0 00E+0 00E+0 + +2 H+ + Cl- + CrO4-2 - H2O = CrO3Cl- + log_k 8.08 + delta_h 5.45 #kJ/mol +# Enthalpy of formation: -754.800 kJ/mol 76DEL/HEP + -analytic 90.34799E-1 00E+0 -28.46733E+1 00E+0 00E+0 + +SO4-2 + Cr+3 = CrSO4+ + log_k 4.61 #81TUR/WHI + -analytic 46.1E-1 00E+0 00E+0 00E+0 00E+0 + +Cs+ + Cit-3 = Cs(Cit)-2 + log_k 0.98 #95AKR/BOU + -analytic 98E-2 00E+0 00E+0 00E+0 00E+0 + +Cs+ + Edta-4 = Cs(Edta)-3 + log_k 1.3 #95AKR/BOU + -analytic 13E-1 00E+0 00E+0 00E+0 00E+0 + +Cs+ + Nta-3 = Cs(Nta)-2 + log_k 0.85 #95AKR/BOU + -analytic 85E-2 00E+0 00E+0 00E+0 00E+0 + +Cs+ - H+ + H2O = Cs(OH) + log_k -15.64 + delta_h 65.736 #kJ/mol +# Enthalpy of formation: -478.094 kJ/mol 97SHO/SAS2 + -analytic -41.23547E-1 00E+0 -34.3363E+2 00E+0 00E+0 + +Cs+ + Br- = CsBr + log_k 0.1 + delta_h 5.912 #kJ/mol +# Enthalpy of formation: -373.497 kJ/mol + -analytic 11.35738E-1 00E+0 -30.88053E+1 00E+0 00E+0 + +Cs+ + Cl- = CsCl + log_k -0.09 + delta_h 7.514 #kJ/mol +# Enthalpy of formation: -417.566 kJ/mol + -analytic 12.26396E-1 00E+0 -39.24836E+1 00E+0 00E+0 + +Cs+ + F- = CsF + log_k -0.38 + delta_h 2.436 #kJ/mol +# Enthalpy of formation: -590.913 kJ/mol + -analytic 46.76888E-3 00E+0 -12.72411E+1 00E+0 00E+0 + +Cs+ + I- = CsI + log_k 1.05 + delta_h -0.071 #kJ/mol +# Enthalpy of formation: -314.850 kJ/mol + -analytic 10.37561E-1 00E+0 37.08588E-1 00E+0 00E+0 + +Cu+2 + B(OH)4- = Cu(B(OH)4)+ + log_k 7.13 #80BAS + -analytic 71.3E-1 00E+0 00E+0 00E+0 00E+0 + +Cu+2 + 2 B(OH)4- = Cu(B(OH)4)2 + log_k 12.45 #80BAS + -analytic 12.45E+0 00E+0 00E+0 00E+0 00E+0 + +Cu+2 + 3 B(OH)4- = Cu(B(OH)4)3- + log_k 15.17 #80BAS + -analytic 15.17E+0 00E+0 00E+0 00E+0 00E+0 + +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 10.3 #07POW/BRO + delta_h 36.616 #kJ/mol +# Enthalpy of formation: -1248.945 kJ/mol + -analytic 16.71485E+0 00E+0 -19.12587E+2 00E+0 00E+0 + +Cu+ + 2 HS- = Cu(HS)2- + log_k 17.18 #99MON/SEW + delta_h -78.863 #kJ/mol +# Enthalpy of formation: -40.875 kJ/mol + -analytic 33.63795E-1 00E+0 41.19301E+2 00E+0 00E+0 + +Cu+2 - H+ + H2O = Cu(OH)+ + log_k -7.97 #97PLY/WAN + delta_h 36 #kJ/mol 76ARE/CAL in 97PLY/WAN +# Enthalpy of formation: -184.930 kJ/mol + -analytic -16.63071E-1 00E+0 -18.80411E+2 00E+0 00E+0 + +Cu+2 - 2 H+ + 2 H2O = Cu(OH)2 + log_k -16.23 #97PLY/WAN + delta_h 92.82 #kJ/mol 76ARE/CAL in 97PLY/WAN +# Enthalpy of formation: -413.940 kJ/mol + -analytic 31.36597E-3 00E+0 -48.48326E+2 00E+0 00E+0 + +Cu+ - 2 H+ + 2 H2O = Cu(OH)2- + log_k -18.2 #11PAL + delta_h 57.672 #kJ/mol +# Enthalpy of formation: -443.399 kJ/mol + -analytic -80.96299E-1 00E+0 -30.12418E+2 00E+0 00E+0 + +Cu+2 - 3 H+ + 3 H2O = Cu(OH)3- + log_k -26.63 #36DOW/JOH in 97PLY/WAN + delta_h 114.482 #kJ/mol +# Enthalpy of formation: -678.107 kJ/mol + -analytic -65.73615E-1 00E+0 -59.79811E+2 00E+0 00E+0 + +Cu+2 - 4 H+ + 4 H2O = Cu(OH)4-2 + log_k -39.73 #36DOW/JOH, 67AKH in 97PLY/WAN + -analytic -39.73E+0 00E+0 00E+0 00E+0 00E+0 + +Cu+2 + SeO4-2 = Cu(SeO4) + log_k 2.2 #Upper value suggested in 05OLI/NOL + -analytic 22E-1 00E+0 00E+0 00E+0 00E+0 + +2 Cu+2 - H+ + H2O = Cu2(OH)+3 + log_k -6.71 #97PLY/WAN + delta_h 46.1 #kJ/mol 97ROB/STE +# Enthalpy of formation: -109.930 kJ/mol + -analytic 13.66373E-1 00E+0 -24.07971E+2 00E+0 00E+0 + +2 Cu+2 - 2 H+ + 2 H2O = Cu2(OH)2+2 + log_k -10.55 #97PLY/WAN + delta_h 75.4 #kJ/mol 97PLY/WAN +# Enthalpy of formation: -366.460 kJ/mol + -analytic 26.59513E-1 00E+0 -39.38416E+2 00E+0 00E+0 + +2 Cu+ + 4 Cl- = Cu2Cl4-2 + log_k 10.55 #80FRIN in 00PUI/TAX + delta_h -54.86 #kJ/mol 00PUI/TAX +# Enthalpy of formation: -582.002 kJ/mol + -analytic 93.89406E-2 00E+0 28.65537E+2 00E+0 00E+0 + +2 Cu+ - H+ + 3 HS- = Cu2S(HS)2-2 + log_k 29.87 #99MON/SEW + delta_h -314.862 #kJ/mol +# Enthalpy of formation: -222.586 kJ/mol + -analytic -25.29145E+0 00E+0 16.44639E+3 00E+0 00E+0 + +3 Cu+2 - 4 H+ + 4 H2O = Cu3(OH)4+2 + log_k -20.94 #76ARE/CAL in 97PLY/WAN + delta_h 110 #kJ/mol 76ARE/CAL in 97PLY/WAN +# Enthalpy of formation: -838.620 kJ/mol + -analytic -16.68827E-1 00E+0 -57.457E+2 00E+0 00E+0 + +3 Cu+ + 6 Cl- = Cu3Cl6-3 + log_k 15.99 #80FRI in 00PUI/TAX + delta_h 124.51 #kJ/mol 00PUI/TAX +# Enthalpy of formation: -666.203 kJ/mol + -analytic 37.80322E+0 00E+0 -65.0361E+2 00E+0 00E+0 + +Cu+ + Cl- = CuCl + log_k 3.3 #98XIA/GAM + delta_h 3.763 #kJ/mol +# Enthalpy of formation: -92.728 kJ/mol + -analytic 39.59249E-1 00E+0 -19.65552E+1 00E+0 00E+0 + +Cu+2 + Cl- = CuCl+ + log_k 0.64 #97WAN/ZHA + delta_h 8.7 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -93.480 kJ/mol + -analytic 21.64175E-1 00E+0 -45.44326E+1 00E+0 00E+0 + +Cu+2 + 2 Cl- = CuCl2 + log_k 0.6 #97WAN/ZHA + delta_h 23 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -246.260 kJ/mol + -analytic 46.29427E-1 00E+0 -12.01374E+2 00E+0 00E+0 + +Cu+ + 2 Cl- = CuCl2- + log_k 5.68 #97WAN/ZHA + delta_h -14.25 #kJ/mol 84FRI in 97WAN/ZHA +# Enthalpy of formation: -277.821 kJ/mol + -analytic 31.83507E-1 00E+0 74.43293E+1 00E+0 00E+0 + +Cu+2 + 3 Cl- = CuCl3- + log_k -1.28 #97WAN/ZHA + delta_h 22.2 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -414.140 kJ/mol + -analytic 26.09273E-1 00E+0 -11.59587E+2 00E+0 00E+0 + +Cu+ + 3 Cl- = CuCl3-2 + log_k 5.03 #97WAN/ZHA + delta_h -27.33 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -457.981 kJ/mol + -analytic 24.19895E-2 00E+0 14.27545E+2 00E+0 00E+0 + +Cu+2 + 4 Cl- = CuCl4-2 + log_k -3.98 #97WAN/ZHA + delta_h 28 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -575.420 kJ/mol + -analytic 92.53894E-2 00E+0 -14.62542E+2 00E+0 00E+0 + +Cu+2 + CO3-2 = CuCO3 + log_k 6.75 #07POW/BRO + delta_h 10.4 #kJ/mol 89SOL/BYR +# Enthalpy of formation: -599.930 kJ/mol + -analytic 85.72002E-1 00E+0 -54.32298E+1 00E+0 00E+0 + +Cu+2 + H+ + CO3-2 = CuHCO3+ + log_k 12.17 #07POW/BRO + delta_h -5.841 #kJ/mol +# Enthalpy of formation: -616.172 kJ/mol + -analytic 11.1467E+0 00E+0 30.50967E+1 00E+0 00E+0 + +Cu+ + HS- = CuHS + log_k 13 #99MON/SEW + delta_h -44.866 #kJ/mol +# Enthalpy of formation: +9.422 kJ/mol + -analytic 51.39814E-1 00E+0 23.43514E+2 00E+0 00E+0 + +Cu+ - H+ + H2O = CuOH + log_k -7.68 #11PAL + -analytic -76.8E-1 00E+0 00E+0 00E+0 00E+0 + +Cu+ + S2O3-2 = CuS2O3- + log_k 10.13 + delta_h -51.13 #kJ/mol +# Enthalpy of formation: -632.828 kJ/mol + -analytic 11.72409E-1 00E+0 26.70706E+2 00E+0 00E+0 + +Cu+2 + SO4-2 = CuSO4 + log_k 2.31 + delta_h 5.102 #kJ/mol +# Enthalpy of formation: -839.338 kJ/mol + -analytic 32.03832E-1 00E+0 -26.6496E+1 00E+0 00E+0 + +Eu+3 + Acetate- = Eu(Acetate)+2 + log_k 2.9 #12GRI/GAR2 + -analytic 29E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Acetate- = Eu(Acetate)2+ + log_k 4.8 #12GRI/GAR2 + -analytic 48E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 3 Acetate- = Eu(Acetate)3 + log_k 5.6 #12GRI/GAR2 + -analytic 56E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Cit-3 = Eu(Cit) + log_k 8.55 #Analogy with Am + -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Cit-3 = Eu(Cit)2-3 + log_k 13.9 #Analogy with Am + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + CO3-2 = Eu(CO3)+ + log_k 7.9 #95SPA/BRU + delta_h 26.15 #kJ/mol +# Enthalpy of formation: -1254.406 kJ/mol + -analytic 12.48128E+0 00E+0 -13.6591E+2 00E+0 00E+0 + +Eu+3 + 2 CO3-2 = Eu(CO3)2- + log_k 12.9 #95SPA/BRU + -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 3 CO3-2 = Eu(CO3)3-3 + log_k 14.8 #05VER/VIT2 + -analytic 14.8E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Edta-4 = Eu(Edta)- + log_k 19.67 #Analoly with Am(Edta)- + -analytic 19.67E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + H2(PO4)- = Eu(H2PO4)+2 + log_k 2.4 #95SPA/BRU + -analytic 24E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + H+ + Cit-3 = Eu(HCit)+ + log_k 12.86 #Analogy with Am + -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 H+ + 2 Cit-3 = Eu(HCit)2- + log_k 23.52 #Analogy with Am + -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + H+ + CO3-2 = Eu(HCO3)+2 + log_k 12.43 #95SPA/BRU + -analytic 12.43E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + H+ + Edta-4 = Eu(HEdta) + log_k 21.84 #Analogy with Am(HEdta) + -analytic 21.84E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - H+ + H2(PO4)- = Eu(HPO4)+ + log_k -1.51 #95SPA/BRU + -analytic -15.1E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 2 H+ + 2 H2(PO4)- = Eu(HPO4)2- + log_k -4.82 #95SPA/BRU + -analytic -48.2E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Malonate-2 = Eu(Malonate)+ + log_k 5.43 #13GRI/CAM + -analytic 54.3E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Malonate-2 = Eu(Malonate)2- + log_k 7.78 #13GRI/CAM + -analytic 77.8E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + NO3- = Eu(NO3)+2 + log_k 1.21 #09RAO/TIA1 (Calculated usig SIT) + -analytic 12.1E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Nta-3 = Eu(Nta) + log_k 13 #Analogy with Am(Nta)(aq) + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - H+ + H2O = Eu(OH)+2 + log_k -7.8 #95SPA/BRU + delta_h 51.104 #kJ/mol +# Enthalpy of formation: -840.051 kJ/mol + -analytic 11.53036E-1 00E+0 -26.69348E+2 00E+0 00E+0 + +Eu+3 - 2 H+ + HGlu- + 2 H2O = Eu(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 2 H+ + HIsa- + 2 H2O = Eu(OH)2(HIsa) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 2 H+ + 2 H2O = Eu(OH)2+ + log_k -15.7 #07NEC/ALT2 + delta_h 104.24 #kJ/mol +# Enthalpy of formation: -1072.744 kJ/mol + -analytic 25.62064E-1 00E+0 -54.44834E+2 00E+0 00E+0 + +Eu+3 - 3 H+ + 3 H2O = Eu(OH)3 + log_k -26.2 #07NEC/ALT2 + delta_h 162.995 #kJ/mol +# Enthalpy of formation: -1299.819 kJ/mol + -analytic 23.55498E-1 00E+0 -85.13822E+2 00E+0 00E+0 + +Eu+3 - 4 H+ + 4 H2O = Eu(OH)4- + log_k -40.7 #07NEC/ALT2 + delta_h 235.317 #kJ/mol +# Enthalpy of formation: -1513.326 kJ/mol + -analytic 52.57687E-2 00E+0 -12.29146E+3 00E+0 00E+0 + +Eu+3 + Ox-2 = Eu(Ox)+ + log_k +6.55 #Richard et al. 2011 Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + -analytic 65.5E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Ox-2 = Eu(Ox)2- + log_k +10.93 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + -analytic 10.93E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 3 Ox-2 = Eu(Ox)3-3 + log_k +12.48 #Richard et al. 2011 Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + -analytic 12.48E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Phthalat-2 = Eu(Phthalat)+ + log_k 4.96 #11GRI/COL2 + -analytic 49.6E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Phthalat-2 = Eu(Phthalat)2- + log_k 7.34 #11GRI/COL2 + -analytic 73.4E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 2 H+ + H2(PO4)- = Eu(PO4) + log_k -7.36 #95SPA/BRU + -analytic -73.6E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 4 H+ + 2 H2(PO4)- = Eu(PO4)2-3 + log_k -18.46 #95SPA/BRU + -analytic -18.46E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + SO4-2 = Eu(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 15.577 #kJ/mol +# Enthalpy of formation: -1499.088 kJ/mol + -analytic 62.28973E-1 00E+0 -81.36434E+1 00E+0 00E+0 + +Eu+3 + 2 SO4-2 = Eu(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 23.017 #kJ/mol +# Enthalpy of formation: -2400.987 kJ/mol + -analytic 92.32405E-1 00E+0 -12.02262E+2 00E+0 00E+0 + +Eu+3 + Succinat-2 = Eu(Succinat)+ + log_k 4.36 #13GRI/CAM + -analytic 43.6E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Succinat-2 = Eu(Succinat)2- + log_k 6.5 #13GRI/CAM + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Br- = EuBr+2 + log_k 0.25 #95SPA/BRU + delta_h 1.397 #kJ/mol +# Enthalpy of formation: -725.337 kJ/mol + -analytic 49.47439E-2 00E+0 -72.97039E+0 00E+0 00E+0 + +Eu+3 + 2 Br- = EuBr2+ + log_k -0.09 #95SPA/BRU + delta_h 7.625 #kJ/mol +# Enthalpy of formation: -840.520 kJ/mol + -analytic 12.45843E-1 00E+0 -39.82815E+1 00E+0 00E+0 + +Eu+3 + Cl- = EuCl+2 + log_k 0.76 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 19.94 #kJ/mol 00YEH +# Enthalpy of formation: -752.465 kJ/mol + -analytic 42.53338E-1 00E+0 -10.41539E+2 00E+0 00E+0 + +Eu+3 + 2 Cl- = EuCl2+ + log_k -0.05 #95SPA/BRU + delta_h 22.87 #kJ/mol +# Enthalpy of formation: -916.614 kJ/mol + -analytic 39.56652E-1 00E+0 -11.94583E+2 00E+0 00E+0 + +Eu+3 + F- = EuF+2 + log_k 4.33 #07LUO/BYR + delta_h 8.19 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -932.485 kJ/mol + -analytic 57.64826E-1 00E+0 -42.77935E+1 00E+0 00E+0 + +Eu+3 + 2 F- = EuF2+ + log_k 6.55 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 18.58 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1257.445 kJ/mol + -analytic 98.05076E-1 00E+0 -97.0501E+1 00E+0 00E+0 + +Eu+3 + 3 F- = EuF3 + log_k 10.6 #95SPA/BRU + delta_h 27.85 #kJ/mol +# Enthalpy of formation: -1583.524 kJ/mol + -analytic 15.47911E+0 00E+0 -14.54707E+2 00E+0 00E+0 + +Eu+3 - H+ + H4(SiO4) = EuSiO(OH)3+2 + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1 + -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + B(OH)4- = Fe(B(OH)4)+2 + log_k 8.58 #80BAS + -analytic 85.8E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 B(OH)4- = Fe(B(OH)4)2+ + log_k 15.54 #80BAS + -analytic 15.54E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + Cit-3 = Fe(Cit) + log_k 12.65 #95AKR/BOU + -analytic 12.65E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Cit-3 = Fe(Cit)- + log_k 6.1 #95AKR/BOU + -analytic 61E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - H+ + Cit-3 + H2O = Fe(Cit)(OH)- + log_k 10.33 #95AKR/BOU + -analytic 10.33E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 Cit-3 = Fe(Cit)2-3 + log_k 18.15 #95AKR/BOU + -analytic 18.15E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 CO3-2 = Fe(CO3)2-2 + log_k 7.04 #13LEM/BER + delta_h 58.257 #kJ/mol +# Enthalpy of formation: -1382.499 kJ/mol + -analytic 17.24619E+0 00E+0 -30.42975E+2 00E+0 00E+0 + +Fe+3 + 3 CO3-2 = Fe(CO3)3-3 + log_k 24 #05GRI in 13LEM/BER + -analytic 24E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + Edta-4 = Fe(Edta)- + log_k 27.7 #95AKR/BOU + -analytic 27.7E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Edta-4 = Fe(Edta)-2 + log_k 16.02 #95AKR/BOU + -analytic 16.02E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 H+ + Cit-3 = Fe(H2Cit)+ + log_k 13.64 #91DUF/JOH + -analytic 13.64E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 H+ + Cit-3 = Fe(H2Cit)+2 + log_k 14.13 #82NAM/PAL + -analytic 14.13E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + H2(PO4)- = Fe(H2PO4)+ + log_k 2.7 #20LEM/PAL + -analytic 27E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H2(PO4)- = Fe(H2PO4)+2 + log_k 5.43 #Recalculated from 72NRIa in 20LEM/PAL + -analytic 54.3E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - H+ + H4(SiO4) = Fe(H3SiO4)+2 + log_k 0.36 #88CHA/NEW + -analytic 36E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + H+ + Cit-3 = Fe(HCit) + log_k 10.02 #95AKR/BOU + -analytic 10.02E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + 2 Cit-3 = Fe(HCit)(Cit)-2 + log_k 19.3 #95AKR/BOU + -analytic 19.3E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + Cit-3 = Fe(HCit)+ + log_k 13.56 #95AKR/BOU + -analytic 13.56E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 H+ + 2 Cit-3 = Fe(HCit)2- + log_k 24.92 #95AKR/BOU + -analytic 24.92E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + Edta-4 = Fe(HEdta) + log_k 29.2 #95AKR/BOU + -analytic 29.2E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + H+ + Edta-4 = Fe(HEdta)- + log_k 18.3 #95AKR/BOU + -analytic 18.3E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + H+ + Nta-3 = Fe(HNta) + log_k 12.3 #95AKR/BOU + -analytic 12.3E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + Ox-2 = Fe(HOx)+2 + log_k 9.3 #95AKR/BOU + -analytic 93E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + H2(PO4)- = Fe(HPO4) + log_k -3.61 #USGS original + -analytic -36.1E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + HS- = Fe(HS)+ + log_k 4.34 #04CHI + -analytic 43.4E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 HS- = Fe(HS)2 + log_k 6.45 #04CHI + -analytic 64.5E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + SeO3-2 = Fe(HSeO3)+2 + log_k 12.35 #01SEB/POT2 + -analytic 12.35E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + NH3 = Fe(NH3)+2 + log_k 1.3 #82SCH + -analytic 13E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 NH3 = Fe(NH3)2+2 + log_k 2.1 #82SCH + -analytic 21E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 4 NH3 = Fe(NH3)4+2 + log_k 3.6 #82SCH + -analytic 36E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + NO3- = Fe(NO3)+2 + log_k 0.95 #HATCHES 8 1996 + -analytic 95E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + Nta-3 = Fe(Nta) + log_k 18.6 #95AKR/BOU + -analytic 18.6E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Nta-3 = Fe(Nta)- + log_k 10.6 #95AKR/BOU + -analytic 10.6E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 Nta-3 = Fe(Nta)2-3 + log_k 27 #95AKR/BOU + -analytic 27E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 Nta-3 = Fe(Nta)2-4 + log_k 13.5 #95AKR/BOU + -analytic 13.5E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + Cit-3 + H2O = Fe(OH)(Cit)-2 + log_k -0.86 #91DUF/JOH + -analytic -86E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - H+ + Edta-4 + H2O = Fe(OH)(Edta)-2 + log_k 20.84 #95AKR/BOU + -analytic 20.84E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + Edta-4 + H2O = Fe(OH)(Edta)-3 + log_k 6.4 #95AKR/BOU + -analytic 64E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - H+ + Nta-3 + H2O = Fe(OH)(Nta)- + log_k 14.6 #95AKR/BOU + -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + Nta-3 + H2O = Fe(OH)(Nta)-2 + log_k -0.12 #95AKR/BOU + -analytic -12E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + H2O = Fe(OH)+ + log_k -9.25 #21RIB/BEG + delta_h 40.921 #kJ/mol 21RIB/BEG +# Enthalpy of formation: -335.204 kJ/mol + -analytic -20.80949E-1 00E+0 -21.37453E+2 00E+0 00E+0 + +Fe+3 - H+ + H2O = Fe(OH)+2 + log_k -2.15 #13LEM/BER + delta_h 38.8 #kJ/mol 13LEM/BER +# Enthalpy of formation: -297.086 kJ/mol + -analytic 46.47468E-1 00E+0 -20.26665E+2 00E+0 00E+0 + +Fe+2 - 2 H+ + 2 H2O = Fe(OH)2 + log_k -20.84 #21RIB/BEG + delta_h 114.131 #kJ/mol 21RIB/BEG +# Enthalpy of formation: -547.824 kJ/mol + -analytic -84.51071E-2 00E+0 -59.61477E+2 00E+0 00E+0 + +Fe+3 - 2 H+ + Cit-3 + 2 H2O = Fe(OH)2(Cit)-2 + log_k 2.9 #95AKR/BOU + -analytic 29E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 2 H+ + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3 + log_k 10.06 #95AKR/BOU + -analytic 10.06E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - 2 H+ + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4 + log_k -4.4 #95AKR/BOU + -analytic -44E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 2 H+ + Nta-3 + 2 H2O = Fe(OH)2(Nta)-2 + log_k 6 #95AKR/BOU + -analytic 60E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 2 H+ + 2 H2O = Fe(OH)2+ + log_k -4.8 #13LEM/BER + delta_h 71.546 #kJ/mol 76BAE/MES in 98CHI +# Enthalpy of formation: -550.170 kJ/mol + -analytic 77.34321E-1 00E+0 -37.37108E+2 00E+0 00E+0 + +Fe+3 - 3 H+ + 3 H2O = Fe(OH)3 + log_k -12.56 #95BOU in 04CHI + delta_h 103.764 #kJ/mol 95BOU in 04CHI +# Enthalpy of formation: -803.782 kJ/mol + -analytic 56.18672E-1 00E+0 -54.19971E+2 00E+0 00E+0 + +Fe+2 - 3 H+ + 3 H2O = Fe(OH)3- + log_k -33.84 #21RIB/BEG + delta_h 162.231 #kJ/mol 21RIB/BEG +# Enthalpy of formation: -785.554 kJ/mol + -analytic -54.18349E-1 00E+0 -84.73915E+2 00E+0 00E+0 + +Fe+3 - 3 H+ + Edta-4 + 3 H2O = Fe(OH)3(Edta)-4 + log_k -2.24 #51SCH/HEL + -analytic -22.4E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 4 H+ + 4 H2O = Fe(OH)4- + log_k -21.6 #76BAE/MES in 04CHI + delta_h 133.471 #kJ/mol 95BOU in 04CHI +# Enthalpy of formation: -1059.905 kJ/mol + -analytic 17.83115E-1 00E+0 -69.71676E+2 00E+0 00E+0 + +Fe+2 - 4 H+ + 4 H2O = Fe(OH)4-2 + log_k -46.32 #21RIB/BEG from 56GAY/WOO + delta_h 160.75 #kJ/mol +# Enthalpy of formation: -1072.864 kJ/mol + -analytic -18.15781E+0 00E+0 -83.96557E+2 00E+0 00E+0 + +Fe+3 - H+ + CO3-2 + H2O = Fe(OH)CO3 + log_k 10.7 #05GRI + -analytic 10.7E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Ox-2 = Fe(Ox) + log_k 4.1 #95AKR/BOU + -analytic 41E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + Ox-2 = Fe(Ox)+ + log_k 9.53 #95AKR/BOU + -analytic 95.3E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 Ox-2 = Fe(Ox)2- + log_k 15.75 #95AKR/BOU + -analytic 15.75E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 Ox-2 = Fe(Ox)2-2 + log_k 6.2 #95AKR/BOU + -analytic 62E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 3 Ox-2 = Fe(Ox)3-3 + log_k 20.2 #95AKR/BOU + -analytic 20.2E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 3 Ox-2 = Fe(Ox)3-4 + log_k 5.22 #95AKR/BOU + -analytic 52.2E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 2 H+ + H2(PO4)- = Fe(PO4) + log_k 3.44 #Recalculated from 07IUL/CIA in 20LEM/PAL + -analytic 34.4E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + SeO3-2 = Fe(SeO3)+ + log_k 11.15 #05OLI/NOL + -analytic 11.15E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + SeO4-2 = Fe(SeO4) + log_k 2.71 #01SEB/POT2 + delta_h -12.425 #kJ/mol +# Enthalpy of formation: -706.220 kJ/mol + -analytic 53.32334E-2 00E+0 64.90029E+1 00E+0 00E+0 + +Fe+2 + SO4-2 = Fe(SO4) + log_k 2.44 #13LEM/BER + delta_h 8.4 #kJ/mol 13LEM/BER +# Enthalpy of formation: -991.235 kJ/mol + -analytic 39.11617E-1 00E+0 -43.87626E+1 00E+0 00E+0 + +Fe+3 + SO4-2 = Fe(SO4)+ + log_k 4.25 #13LEM/BER + delta_h 26 #kJ/mol Suggested but not selected 13LEM/BER +# Enthalpy of formation: -933.396 kJ/mol + -analytic 88.05004E-1 00E+0 -13.58075E+2 00E+0 00E+0 + +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 6.22 #91PEA/BER in 98CHI + -analytic 62.2E-1 00E+0 00E+0 00E+0 00E+0 + +2 Fe+3 - 2 H+ + 2 Cit-3 + 2 H2O = Fe2(Cit)2(OH)2-2 + log_k 17 #95AKR/BOU + -analytic 17E+0 00E+0 00E+0 00E+0 00E+0 + +2 Fe+3 - 2 H+ + 2 Edta-4 + 2 H2O = Fe2(OH)2(Edta)2-4 + log_k 40 #95AKR/BOU + -analytic 40E+0 00E+0 00E+0 00E+0 00E+0 + +2 Fe+3 - 2 H+ + 2 H2O = Fe2(OH)2+4 + log_k -2.82 #13LEM/BER + delta_h 44 #kJ/mol 13LEM/BER +# Enthalpy of formation: -627.772 kJ/mol + -analytic 48.88469E-1 00E+0 -22.9828E+2 00E+0 00E+0 + +3 Fe+3 - 4 H+ + 4 H2O = Fe3(OH)4+5 + log_k -6.3 #76BAE/MES in 98CHI + delta_h 59.831 #kJ/mol 76BAE/MES +# Enthalpy of formation: -1233.657 kJ/mol + -analytic 41.81941E-1 00E+0 -31.25191E+2 00E+0 00E+0 + +Fe+3 + Br- = FeBr+2 + log_k 0.7 #88CHA/NEW + -analytic 70E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 Br- = FeBr2+ + log_k 0.9 #96FAL/REA + -analytic 90E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Cl- = FeCl+ + log_k 1 #Suggested in 13LEM/BER + delta_h 21.551 #kJ/mol 13LEM/BER +# Enthalpy of formation: -235.824 kJ/mol + -analytic 47.75573E-1 00E+0 -11.25687E+2 00E+0 00E+0 + +Fe+3 + Cl- = FeCl+2 + log_k 1.52 #13LEM/BER + delta_h 22.5 #kJ/mol 13LEM/BER +# Enthalpy of formation: -194.636 kJ/mol + -analytic 54.61831E-1 00E+0 -11.75257E+2 00E+0 00E+0 + +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.22 #13LEM/BER + -analytic 22.2E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 3 Cl- = FeCl3 + log_k 1.02 #13LEM/BER + -analytic 10.2E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 4 Cl- = FeCl4- + log_k -0.98 #13LEM/BER + -analytic -98E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + CO3-2 = FeCO3 + log_k 5.27 #13LEM/BER + delta_h -3.367 #kJ/mol +# Enthalpy of formation: -768.892 kJ/mol + -analytic 46.80127E-1 00E+0 17.58707E+1 00E+0 00E+0 + +Fe+3 + CrO4-2 = FeCrO4+ + log_k 7.8 #96BAR/PAL + delta_h 19.1 #kJ/mol 96BAR/PAL +# Enthalpy of formation: -909.956 kJ/mol + -analytic 11.14618E+0 00E+0 -99.76625E+1 00E+0 00E+0 + +Fe+2 + F- = FeF+ + log_k 1.7 #13LEM/BER + -analytic 17E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + F- = FeF+2 + log_k 6.09 #20LEM/PAL + delta_h 12.8 #kJ/mol 20LEM/PAL +# Enthalpy of formation: -372.606 kJ/mol + -analytic 83.32464E-1 00E+0 -66.85906E+1 00E+0 00E+0 + +Fe+3 + 2 F- = FeF2+ + log_k 10.41 #Calculated in 20LEM/PAL + delta_h 22 #kJ/mol Calculated in 20LEM/PAL +# Enthalpy of formation: -698.756 kJ/mol + -analytic 14.26423E+0 00E+0 -11.4914E+2 00E+0 00E+0 + +Fe+3 + 2 H+ + Pyrophos-4 = FeH2Pyrophos+ + log_k 26 #88CHA/NEW + -analytic 26E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + I- = FeI+2 + log_k 2.1 #96BOU2 + -analytic 21E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + S2O3-2 = FeS2O3+ + log_k 3.9 #82SCH + -analytic 39E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + Adipate-2 = H(Adipate)- + log_k 5.45 #04MAR/SMI + -analytic 54.5E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + H3(AsO3) = H(AsO3)-2 + log_k -23.62 #79IVA/VOR + -analytic -23.62E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + AsO4-3 = H(AsO4)-2 + log_k 11.6 + delta_h -18.2 #kJ/mol +# Enthalpy of formation: -906.340 kJ/mol 09RAN/FUG + -analytic 84.11497E-1 00E+0 95.06522E+1 00E+0 00E+0 + +H+ + Cit-3 = H(Cit)-2 + log_k 6.36 #05HUM/AND + delta_h 3.3 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1516.620 kJ/mol + -analytic 69.38135E-1 00E+0 -17.2371E+1 00E+0 00E+0 + +H+ + Edta-4 = H(Edta)-3 + log_k 11.24 #05HUM/AND + delta_h -19.8 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1724.600 kJ/mol + -analytic 77.71189E-1 00E+0 10.34226E+2 00E+0 00E+0 + +H+ + Malonate-2 = H(Malonate)- + log_k 5.71 #13GRI/CAM + -analytic 57.1E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + Nta-3 = H(Nta)-2 + log_k 10.28 #95AKR/BOU + -analytic 10.28E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + Ox-2 = H(Ox)- + log_k 4.25 #05HUM/AND + delta_h 7.3 #kJ/mol 05HUM/AND +# Enthalpy of formation: -823.360 kJ/mol + -analytic 55.28905E-1 00E+0 -38.13056E+1 00E+0 00E+0 + +H+ + Pyrophos-4 = H(Pyrophos)-3 + log_k 9.4 #92GRE/FUG + -analytic 94E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + S2O3-2 = H(S2O3)- + log_k 1.72 #04CHI + delta_h 8.253 #kJ/mol +# Enthalpy of formation: -644.033 kJ/mol + -analytic 31.65864E-1 00E+0 -43.10842E+1 00E+0 00E+0 + +H+ + SeO3-2 = H(SeO3)- + log_k 8.36 #05OLI/NOL + delta_h -5.17 #kJ/mol +# Enthalpy of formation: -512.330 kJ/mol 05OLI/NOL + -analytic 74.54255E-1 00E+0 27.00479E+1 00E+0 00E+0 + +H+ + SeO4-2 = H(SeO4)- + log_k 1.75 #05OLI/NOL + delta_h 20.8 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -582.700 kJ/mol + -analytic 53.94004E-1 00E+0 -10.8646E+2 00E+0 00E+0 + +H+ + SO3-2 = H(SO3)- + log_k 7.17 #85GOL/PAR + delta_h 3.668 #kJ/mol +# Enthalpy of formation: -627.392 kJ/mol + -analytic 78.12606E-1 00E+0 -19.1593E+1 00E+0 00E+0 + +H+ + SO4-2 = H(SO4)- + log_k 1.98 + delta_h 22.44 #kJ/mol +# Enthalpy of formation: -886.900 kJ/mol 92GRE/FUG + -analytic 59.11319E-1 00E+0 -11.72123E+2 00E+0 00E+0 + +H+ + Suberate-2 = H(Suberate)- + log_k 5.4 #31GAN/ING + -analytic 54E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + Succinat-2 = H(Succinat)- + log_k 5.71 #13GRI/CAM + -analytic 57.1E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + Adipate-2 = H2(Adipate) + log_k 9.89 #04MAR/SMI + -analytic 98.9E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H3(AsO3) = H2(AsO3)- + log_k -9.22 + delta_h 27.41 #kJ/mol +# Enthalpy of formation: -714.790 kJ/mol 10RAN/FUG + -analytic -44.17974E-1 00E+0 -14.31724E+2 00E+0 00E+0 + +2 H+ + AsO4-3 = H2(AsO4)- + log_k 18.37 + delta_h -21.42 #kJ/mol +# Enthalpy of formation: -909.560 kJ/mol 09RAN/FUG + -analytic 14.61738E+0 00E+0 11.18845E+2 00E+0 00E+0 + +2 H+ + Cit-3 = H2(Cit)- + log_k 11.14 #05HUM/AND + delta_h 0.9 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1519.020 kJ/mol + -analytic 11.29767E+0 00E+0 -47.01027E+0 00E+0 00E+0 + +2 H+ + Edta-4 = H2(Edta)-2 + log_k 18.04 #05HUM/AND + delta_h -35 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1739.800 kJ/mol + -analytic 11.90826E+0 00E+0 18.28177E+2 00E+0 00E+0 + +2 H+ + Malonate-2 = H2(Malonate) + log_k 8.67 #13GRI/CAM + -analytic 86.7E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + Nta-3 = H2(Nta)- + log_k 13.2 #95AKR/BOU + -analytic 13.2E+0 00E+0 00E+0 00E+0 00E+0 + +2 H+ + Ox-2 = H2(Ox) + log_k 5.65 #05HUM/AND + delta_h 10.6 #kJ/mol 05HUM/AND +# Enthalpy of formation: -820.060 kJ/mol + -analytic 75.0704E-1 00E+0 -55.36766E+1 00E+0 00E+0 + +2 H+ + Pyrophos-4 = H2(Pyrophos)-2 + log_k 16.05 #92GRE/FUG + -analytic 16.05E+0 00E+0 00E+0 00E+0 00E+0 + +2 H+ + S2O3-2 = H2(S2O3) + log_k 2.32 #04CHI + delta_h 22.917 #kJ/mol +# Enthalpy of formation: -629.369 kJ/mol + -analytic 63.34886E-1 00E+0 -11.97038E+2 00E+0 00E+0 + +2 H+ + SeO3-2 = H2(SeO3) + log_k 11 #05OLI/NOL + delta_h 1.84 #kJ/mol +# Enthalpy of formation: -505.320 kJ/mol 05OLI/NOL + -analytic 11.32235E+0 00E+0 -96.10989E+0 00E+0 00E+0 + +- 2 H+ + H4(SiO4) = H2(SiO4)-2 + log_k -23.14 #92GRE/FUG + delta_h 75 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1386.194 kJ/mol + -analytic -10.00056E+0 00E+0 -39.17523E+2 00E+0 00E+0 + +2 H+ + SO3-2 = H2(SO3) + log_k 9.03 #85GOL/PAR + delta_h 21.453 #kJ/mol +# Enthalpy of formation: -609.607 kJ/mol + -analytic 12.7884E+0 00E+0 -11.20568E+2 00E+0 00E+0 + +2 H+ + Suberate-2 = H2(Suberate) + log_k 9.92 #31GAN/ING + -analytic 99.2E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + Succinat-2 = H2(Succinat) + log_k 9.95 #13GRI/CAM + -analytic 99.5E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + CrO4-2 = H2CrO4 + log_k 6.32 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol +# Enthalpy of formation: -839.404 kJ/mol + -analytic 13.25692E+0 00E+0 -20.68243E+2 00E+0 00E+0 + +2 H+ + H2(PO4)- + CrO4-2 - H2O = H2CrPO7- + log_k 9.02 + delta_h -51.49 #kJ/mol +# Enthalpy of formation: -1947.260 kJ/mol 76DEL/HAL + -analytic -66.07802E-5 00E+0 26.8951E+2 00E+0 00E+0 + +H+ + HGlu- = H2Glu + log_k 3.9 #98ZUB/CAS + -analytic 39E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + HIsa- = H2Isa + log_k 4 #05HUM/AND + -analytic 40E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + MoO4-2 = H2MoO4 + log_k 8.15 #68SAS/SIL, 64AVE/ANA + -analytic 81.5E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + Phthalat-2 = H2Phthalat + log_k 8.32 #10RIC/SAB1 + -analytic 83.2E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + HS- = H2S + log_k 6.99 + delta_h -22.3 #kJ/mol +# Enthalpy of formation: -38.600 kJ/mol 89COX/WAG + -analytic 30.83208E-1 00E+0 11.6481E+2 00E+0 00E+0 + +2 H+ + S2O4-2 = H2S2O4 + log_k 2.8 #04CHI + delta_h 20.193 #kJ/mol +# Enthalpy of formation: -733.307 kJ/mol + -analytic 63.37662E-1 00E+0 -10.54754E+2 00E+0 00E+0 + +H+ + HSe- = H2Se + log_k 3.85 + delta_h 0 #kJ/mol +# Enthalpy of formation: +14.300 kJ/mol 05OLI/NOL + -analytic 38.5E-1 00E+0 00E+0 00E+0 00E+0 + +3 H+ + AsO4-3 = H3(AsO4) + log_k 20.63 + delta_h -14.36 #kJ/mol +# Enthalpy of formation: -902.500 kJ/mol 09RAN/FUG + -analytic 18.11424E+0 00E+0 75.0075E+1 00E+0 00E+0 + +3 H+ + Cit-3 = H3(Cit) + log_k 14.27 #05HUM/AND + delta_h -3.6 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1523.520 kJ/mol + -analytic 13.63931E+0 00E+0 18.80411E+1 00E+0 00E+0 + +3 H+ + Edta-4 = H3(Edta)- + log_k 21.19 #05HUM/AND + delta_h -27.9 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1732.700 kJ/mol + -analytic 16.30213E+0 00E+0 14.57318E+2 00E+0 00E+0 + +3 H+ + Nta-3 = H3(Nta) + log_k 15.33 #95AKR/BOU + -analytic 15.33E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + H2(PO4)- = H3(PO4) + log_k 2.14 #92GRE/FUG + delta_h 8.48 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1294.120 kJ/mol + -analytic 36.25632E-1 00E+0 -44.29412E+1 00E+0 00E+0 + +3 H+ + Pyrophos-4 = H3(Pyrophos)- + log_k 18.3 #92GRE/FUG + -analytic 18.3E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + H4(SiO4) = H3(SiO4)- + log_k -9.84 #06BLA/PIA; Uncertainty to include available data. + delta_h 29.363 #kJ/mol +# Enthalpy of formation: -1431.831 kJ/mol + -analytic -46.95823E-1 00E+0 -15.33736E+2 00E+0 00E+0 + +4 H+ + Edta-4 = H4(Edta) + log_k 23.42 #05HUM/AND + delta_h -26 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1730.800 kJ/mol + -analytic 18.865E+0 00E+0 13.58075E+2 00E+0 00E+0 + +4 H+ + Nta-3 = H4(Nta)+ + log_k 16.13 #95AKR/BOU + -analytic 16.13E+0 00E+0 00E+0 00E+0 00E+0 + +4 H+ + Pyrophos-4 = H4(Pyrophos) + log_k 19.3 #92GRE/FUG +# Enthalpy of formation: -2280.210 kJ/mol 92GRE/FUG + -analytic 19.3E+0 00E+0 00E+0 00E+0 00E+0 + +5 H+ + Edta-4 = H5(Edta)+ + log_k 24.72 #05HUM/AND + -analytic 24.72E+0 00E+0 00E+0 00E+0 00E+0 + +6 H+ + Edta-4 = H6(Edta)+2 + log_k 24.22 #05HUM/AND + -analytic 24.22E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + Acetate- = HAcetate + log_k 4.76 + delta_h 0.25 #kJ/mol +# Enthalpy of formation: -485.760 kJ/mol 82WAG/EVA + -analytic 48.03798E-1 00E+0 -13.05841E+0 00E+0 00E+0 + +H+ + 2 B(OH)4- - 4 H2O = HB2O4- + log_k 9.17 #97CRO + -analytic 91.7E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + CO3-2 = HCO3- + log_k 10.33 + delta_h -14.7 #kJ/mol +# Enthalpy of formation: -689.930 kJ/mol 89COX/WAG + -analytic 77.54671E-1 00E+0 76.78345E+1 00E+0 00E+0 + +H+ + CrO4-2 = HCrO4- + log_k 6.52 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol +# Enthalpy of formation: -872.985 kJ/mol + -analytic 75.73958E-1 00E+0 -31.42376E+1 00E+0 00E+0 + +H+ + H2(PO4)- + CrO4-2 - H2O = HCrPO7-2 + log_k 6.37 + delta_h -36.39 #kJ/mol +# Enthalpy of formation: -1932.160 kJ/mol 76DEL/HEP + -analytic -52.54337E-4 00E+0 19.00782E+2 00E+0 00E+0 + +4 CO3-2 + Hf+4 = Hf(CO3)4-4 + log_k 42.9 #analogy with Zr + -analytic 42.9E+0 00E+0 00E+0 00E+0 00E+0 + +2 NO3- + Hf+4 = Hf(NO3)2+2 + log_k 2.49 #65DES/KHO recalculated; Uncertainty to include available data. + -analytic 24.9E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + Hf+4 + H2O = Hf(OH)+3 + log_k -0.2 #01RAI/XIA; Uncertainty to include available data. + -analytic -20E-2 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + Hf+4 + 4 H2O = Hf(OH)4 + log_k -11.2 #01RAI/XIA; Uncertainty to include available data. + -analytic -11.2E+0 00E+0 00E+0 00E+0 00E+0 + +- 5 H+ + Hf+4 + 5 H2O = Hf(OH)5- + log_k -20.3 #01RAI/XIA + -analytic -20.3E+0 00E+0 00E+0 00E+0 00E+0 + +- 6 H+ + Hf+4 + 6 H2O = Hf(OH)6-2 + log_k -32.8 #01RAI/XIA + -analytic -32.8E+0 00E+0 00E+0 00E+0 00E+0 + +2 SO4-2 + Hf+4 = Hf(SO4)2 + log_k 10.11 #65DES/KHO recalculated;Uncertainty to include available data. + -analytic 10.11E+0 00E+0 00E+0 00E+0 00E+0 + +Br- + Hf+4 = HfBr+3 + log_k 0.38 #67HAL/POH recalculated + -analytic 38E-2 00E+0 00E+0 00E+0 00E+0 + +Cl- + Hf+4 = HfCl+3 + log_k 2.2 #65DES/KHO and others recalculated + -analytic 22E-1 00E+0 00E+0 00E+0 00E+0 + +2 Cl- + Hf+4 = HfCl2+2 + log_k 2.05 #65DES/KHO and others recalculated; Uncertainty to include available data. + -analytic 20.5E-1 00E+0 00E+0 00E+0 00E+0 + +F- + Hf+4 = HfF+3 + log_k 9.29 #05SAW/THA and others recalculated + -analytic 92.9E-1 00E+0 00E+0 00E+0 00E+0 + +2 F- + Hf+4 = HfF2+2 + log_k 17.85 #05SAW/THA and others recalculated + -analytic 17.85E+0 00E+0 00E+0 00E+0 00E+0 + +3 F- + Hf+4 = HfF3+ + log_k 25.08 #05SAW/THA and others recalculated + -analytic 25.08E+0 00E+0 00E+0 00E+0 00E+0 + +4 F- + Hf+4 = HfF4 + log_k 31.41 #05SAW/THA and others recalculated + -analytic 31.41E+0 00E+0 00E+0 00E+0 00E+0 + +I- + Hf+4 = HfI+3 + log_k 0.02 #67HAL/POH recalculated + -analytic 20E-3 00E+0 00E+0 00E+0 00E+0 + +NO3- + Hf+4 = HfNO3+3 + log_k 1.85 #65DES/KHO 69HAL/SMO recalculated; Uncertainty to include available data. + -analytic 18.5E-1 00E+0 00E+0 00E+0 00E+0 + +SO4-2 + Hf+4 = HfSO4+2 + log_k 6.06 #65DES/KHO recalculated; Uncertainty to include available data. + -analytic 60.6E-1 00E+0 00E+0 00E+0 00E+0 + +CO3-2 + Hg+2 = Hg(CO3) + log_k 11.47 #05POW/BRO + -analytic 11.47E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + CO3-2 + Hg+2 = Hg(HCO3)+ + log_k 15.8 #05POW/BRO + -analytic 15.8E+0 00E+0 00E+0 00E+0 00E+0 + +HS- + Hg+2 = Hg(HS)+ + log_k 30.5 #99BEN/GIL + -analytic 30.5E+0 00E+0 00E+0 00E+0 00E+0 + +2 HS- + Hg+2 = Hg(HS)2 + log_k 37.5 #99BEN/GIL + -analytic 37.5E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2O + Hg+2 = Hg(OH)+ + log_k -3.4 #05POW/BRO + -analytic -34E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 2 H2O + Hg+2 = Hg(OH)2 + log_k -5.98 #05POW/BRO + delta_h 51.5 #kJ/mol 05POW/BRO +# Enthalpy of formation: -349.950 kJ/mol + -analytic 30.42413E-1 00E+0 -26.90032E+2 00E+0 00E+0 + +- 3 H+ + 3 H2O + Hg+2 = Hg(OH)3- + log_k -21.1 #05POW/BRO + -analytic -21.1E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Cl- + H2O + Hg+2 = Hg(OH)Cl + log_k 4.27 #05POW/BRO + -analytic 42.7E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + CO3-2 + H2O + Hg+2 = Hg(OH)CO3- + log_k 5.33 #05POW/BRO + -analytic 53.3E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2O + Hg2+2 = Hg2(OH)+ + log_k -5 #76BAE/MES + -analytic -50E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2O + 2 Hg+2 = Hg2(OH)+3 + log_k -3.33 #76BAE/MES + -analytic -33.3E-1 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 H2O + 3 Hg+2 = Hg3(OH)3+3 + log_k -6.42 #76BAE/MES + -analytic -64.2E-1 00E+0 00E+0 00E+0 00E+0 + +Cl- + Hg+2 = HgCl+ + log_k 7.31 #05POW/BRO + delta_h -21.3 #kJ/mol 05POW/BRO +# Enthalpy of formation: -18.170 kJ/mol + -analytic 35.784E-1 00E+0 11.12576E+2 00E+0 00E+0 + +2 Cl- + Hg+2 = HgCl2 + log_k 14 #05POW/BRO + delta_h -49.1 #kJ/mol 05POW/BRO +# Enthalpy of formation: -213.050 kJ/mol + -analytic 53.98049E-1 00E+0 25.64672E+2 00E+0 00E+0 + +3 Cl- + Hg+2 = HgCl3- + log_k 14.93 #05POW/BRO + delta_h -48.6 #kJ/mol 05POW/BRO +# Enthalpy of formation: -379.630 kJ/mol + -analytic 64.15645E-1 00E+0 25.38555E+2 00E+0 00E+0 + +4 Cl- + Hg+2 = HgCl4-2 + log_k 15.54 #05POW/BRO + delta_h -59.1 #kJ/mol 05POW/BRO +# Enthalpy of formation: -557.210 kJ/mol + -analytic 51.86124E-1 00E+0 30.87008E+2 00E+0 00E+0 + +- H+ + H2(PO4)- + Hg+2 = HgHPO4 + log_k 2.86 #05POW/BRO + -analytic 28.6E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + H2(PO4)- + Hg+2 = HgPO4- + log_k -2.63 #05POW/BRO + -analytic -26.3E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + HS- + Hg+2 = HgS + log_k 26.5 #99BEN/GIL + -analytic 26.5E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + 2 HS- + Hg+2 = HgS(HS)- + log_k 32 #99BEN/GIL + -analytic 32E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 2 HS- + Hg+2 = HgS2-2 + log_k 23.5 #99BEN/GIL + -analytic 23.5E+0 00E+0 00E+0 00E+0 00E+0 + +SO4-2 + Hg+2 = HgSO4 + log_k 2.68 #05POW/BRO + -analytic 26.8E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + MoO4-2 = HMoO4- + log_k 4.11 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -938.424 kJ/mol + -analytic 14.37207E+0 00E+0 -30.59638E+2 00E+0 00E+0 + +Ho+3 + CO3-2 = Ho(CO3)+ + log_k 8 #95SPA/BRU + delta_h -55.444 #kJ/mol +# Enthalpy of formation: -1437.717 kJ/mol + -analytic -17.13372E-1 00E+0 28.96042E+2 00E+0 00E+0 + +Ho+3 + 2 CO3-2 = Ho(CO3)2- + log_k 13.3 #95SPA/BRU + -analytic 13.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ho+3 + 3 CO3-2 = Ho(CO3)3-3 + log_k 14.8 #05VER/VIT2 + -analytic 14.8E+0 00E+0 00E+0 00E+0 00E+0 + +Ho+3 + H2(PO4)- = Ho(H2PO4)+2 + log_k 2.3 #95SPA/BRU + -analytic 23E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + Ho+3 + CO3-2 = Ho(HCO3)+2 + log_k 12.5 #95SPA/BRU + -analytic 12.5E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Ho+3 + H2(PO4)- = Ho(HPO4)+ + log_k -1.41 #95SPA/BRU + -analytic -14.1E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + Ho+3 + 2 H2(PO4)- = Ho(HPO4)2- + log_k -4.52 #95SPA/BRU + -analytic -45.2E-1 00E+0 00E+0 00E+0 00E+0 + +Ho+3 + NO3- = Ho(NO3)+2 + log_k 0.5 #95SPA/BRU + -analytic 50E-2 00E+0 00E+0 00E+0 00E+0 + +- H+ + Ho+3 + H2O = Ho(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 53.296 #kJ/mol +# Enthalpy of formation: -939.576 kJ/mol + -analytic 14.37058E-1 00E+0 -27.83844E+2 00E+0 00E+0 + +- 2 H+ + Ho+3 + 2 H2O = Ho(OH)2+ + log_k -15.7 #07NEC/ALT2 + delta_h 105.862 #kJ/mol +# Enthalpy of formation: -1172.840 kJ/mol + -analytic 28.46226E-1 00E+0 -55.29557E+2 00E+0 00E+0 + +- 3 H+ + Ho+3 + 3 H2O = Ho(OH)3 + log_k -26.2 #07NEC/ALT2 + delta_h 164.617 #kJ/mol +# Enthalpy of formation: -1399.915 kJ/mol + -analytic 26.3966E-1 00E+0 -85.98545E+2 00E+0 00E+0 + +- 4 H+ + Ho+3 + 4 H2O = Ho(OH)4- + log_k -40.7 #07NEC/ALT2 + delta_h 236.939 #kJ/mol +# Enthalpy of formation: -1613.422 kJ/mol + -analytic 80.99309E-2 00E+0 -12.37619E+3 00E+0 00E+0 + +- 2 H+ + Ho+3 + H2(PO4)- = Ho(PO4) + log_k -6.96 #95SPA/BRU + -analytic -69.6E-1 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + Ho+3 + 2 H2(PO4)- = Ho(PO4)2-3 + log_k -17.82 #95SPA/BRU + -analytic -17.82E+0 00E+0 00E+0 00E+0 00E+0 + +Ho+3 + SO4-2 = Ho(SO4)+ + log_k 3.4 #95SPA/BRU + delta_h 15.384 #kJ/mol +# Enthalpy of formation: -1600.998 kJ/mol + -analytic 60.95161E-1 00E+0 -80.35623E+1 00E+0 00E+0 + +Ho+3 + 2 SO4-2 = Ho(SO4)2- + log_k 4.9 #95SPA/BRU + delta_h 23.668 #kJ/mol +# Enthalpy of formation: -2502.054 kJ/mol + -analytic 90.46456E-1 00E+0 -12.36266E+2 00E+0 00E+0 + +Ho+3 + Cl- = HoCl+2 + log_k 0.74 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 7.959 #kJ/mol +# Enthalpy of formation: -866.163 kJ/mol + -analytic 21.34357E-1 00E+0 -41.57275E+1 00E+0 00E+0 + +Ho+3 + 2 Cl- = HoCl2+ + log_k -0.29 #81TUR/WHI + delta_h 25.862 #kJ/mol +# Enthalpy of formation: -1015.340 kJ/mol + -analytic 42.40828E-1 00E+0 -13.50866E+2 00E+0 00E+0 + +Ho+3 + F- = HoF+2 + log_k 4.33 #07LUO/BYR + delta_h 10.02 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1032.372 kJ/mol + -analytic 60.85429E-1 00E+0 -52.33811E+1 00E+0 00E+0 + +Ho+3 + 2 F- = HoF2+ + log_k 6.52 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.11 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1356.632 kJ/mol + -analytic 10.21831E+0 00E+0 -11.02652E+2 00E+0 00E+0 + +- H+ + Ho+3 + H4(SiO4) = HoSiO(OH)3+2 + log_k -2.62 #Original data from 07THA/SIN and 96JEN/CHO1 + -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + Phthalat-2 = HPhthalat- + log_k 5.34 #10RIC/SAB1 + -analytic 53.4E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2(PO4)- = HPO4-2 + log_k -7.21 + delta_h 3.6 #kJ/mol +# Enthalpy of formation: -1299.000 kJ/mol 89COX/WAG + -analytic -65.79307E-1 00E+0 -18.80411E+1 00E+0 00E+0 + +H+ + S2O4-2 = HS2O4- + log_k 2.5 #04CHI + delta_h 3.818 #kJ/mol +# Enthalpy of formation: -749.683 kJ/mol + -analytic 31.68885E-1 00E+0 -19.9428E+1 00E+0 00E+0 + +- H+ - 2 e- + SO4-2 + H2O = HSO5- + log_k -60.21 + delta_h 419.54 #kJ/mol +# Enthalpy of formation: -775.630 kJ/mol 88SHO/HEL + -analytic 13.29025E+0 00E+0 -21.9141E+3 00E+0 00E+0 + +- 2 e- + 3 I- = I3- +# DLP: This species will be in the I(-1) mole balance + log_k -18.17 + delta_h 118.877 #kJ/mol +# Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL + -analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0 + +- 2 e- + 2 Cl- + I- = ICl2- +# DLP: This species will be in the I(-1) and Cl(-1) mole balances + log_k -26.8 #96FAL/REA + -analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ - 2 e- + I- + H2O = IO- + log_k -44 #96FAL/REA + -analytic -44E+0 00E+0 00E+0 00E+0 00E+0 + +- 8 H+ - 8 e- + I- + 4 H2O = IO4- + log_k -164.98 + delta_h 1048.639 #kJ/mol +# Enthalpy of formation: -151.461 kJ/mol 92JOH/OEL + -analytic 18.73367E+0 00E+0 -54.77423E+3 00E+0 00E+0 + +K+ + Edta-4 = K(Edta)-3 + log_k 1.8 #05HUM/AND + -analytic 18E-1 00E+0 00E+0 00E+0 00E+0 + +K+ + H+ + Nta-3 = K(HNta)- + log_k 10.3 #95AKR/BOU + -analytic 10.3E+0 00E+0 00E+0 00E+0 00E+0 + +K+ - H+ + H2(PO4)- = K(HPO4)- + log_k -6.4 #97MAR/SMI + delta_h 31.589 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -1523.151 kJ/mol + -analytic -86.58448E-2 00E+0 -16.50008E+2 00E+0 00E+0 + +K+ + IO3- = K(IO3) + log_k 0.02 #estimation NEA87 08/2/95 + -analytic 20E-3 00E+0 00E+0 00E+0 00E+0 + +K+ + Nta-3 = K(Nta)-2 + log_k 1.3 #95AKR/BOU + -analytic 13E-1 00E+0 00E+0 00E+0 00E+0 + +K+ + Pyrophos-4 = K(Pyrophos)-3 + log_k 2.1 #76MAR/SMI + delta_h 7.113 #kJ/mol 76MAR/SMI + -analytic 33.46144E-1 00E+0 -37.15379E+1 00E+0 00E+0 + +K+ + I- = KI + log_k -1.57 + delta_h 9.011 #kJ/mol +# Enthalpy of formation: -299.909 kJ/mol 92JOH/OEL + -analytic 86.59435E-4 00E+0 -47.06773E+1 00E+0 00E+0 + +K+ - 2 H+ + H2(PO4)- = KPO4-2 + log_k -18.26 #97MAR/SMI + -analytic -18.26E+0 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + Cit-3 = Mg(Cit)- + log_k 4.81 #05HUM/AND + -analytic 48.1E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + CO3-2 = Mg(CO3) + log_k 2.98 #97SVE/SHO + delta_h 8.81 #kJ/mol +# Enthalpy of formation: -1133.420 kJ/mol + -analytic 45.23446E-1 00E+0 -46.01783E+1 00E+0 00E+0 + +Mg+2 + Edta-4 = Mg(Edta)-2 + log_k 10.9 #05HUM/AND + delta_h 19.8 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2152.000 kJ/mol + -analytic 14.36881E+0 00E+0 -10.34226E+2 00E+0 00E+0 + +Mg+2 + 2 H+ + Cit-3 = Mg(H2Cit)+ + log_k 12.45 #05HUM/AND + -analytic 12.45E+0 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + H2(PO4)- = Mg(H2PO4)+ + log_k 1.17 #81TUR/WHI + delta_h 13.514 #kJ/mol 96BOU1 +# Enthalpy of formation: -1756.086 kJ/mol + -analytic 35.37551E-1 00E+0 -70.58854E+1 00E+0 00E+0 + +Mg+2 - H+ + H4(SiO4) = Mg(H3SiO4)+ + log_k -8.58 #97SVE/SHO + delta_h 27.114 #kJ/mol +# Enthalpy of formation: -1901.080 kJ/mol + -analytic -38.29831E-1 00E+0 -14.16263E+2 00E+0 00E+0 + +Mg+2 + H+ + Cit-3 = Mg(HCit) + log_k 8.96 #05HUM/AND + -analytic 89.6E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + H+ + CO3-2 = Mg(HCO3)+ + log_k 11.37 #95SHO/KOR + delta_h -12.888 #kJ/mol +# Enthalpy of formation: -1155.118 kJ/mol + -analytic 91.12119E-1 00E+0 67.31871E+1 00E+0 00E+0 + +Mg+2 + H+ + Edta-4 = Mg(HEdta)- + log_k 15.4 #05HUM/AND + -analytic 15.4E+0 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + HGlu- = Mg(HGlu)+ + log_k 0.81 #19KUT/DUD + -analytic 81E-2 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + HIsa- = Mg(HIsa)+ + log_k 0.81 #Analogy with Mg(HGlu)+ + -analytic 81E-2 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + H+ + Malonate-2 = Mg(HMalonate)+ + log_k 7.05 #13GRI/CAM + -analytic 70.5E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 - H+ + H2(PO4)- = Mg(HPO4) + log_k -4.3 #76SMI/MAR + delta_h 16.152 #kJ/mol 76SMI/MAR +# Enthalpy of formation: -1753.448 kJ/mol + -analytic -14.70291E-1 00E+0 -84.36777E+1 00E+0 00E+0 + +Mg+2 + H+ + Succinat-2 = Mg(HSuccinat)+ + log_k 6.72 #13GRI/CAM + -analytic 67.2E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + IO3- = Mg(IO3)+ + log_k 0.7 #estimation NEA87 08/2/95 + -analytic 70E-2 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + Malonate-2 = Mg(Malonate) + log_k 2.86 #76KLA/OST + -analytic 28.6E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + NH3 = Mg(NH3)+2 + log_k 0.1 + delta_h 0.022 #kJ/mol +# Enthalpy of formation: -548.148 kJ/mol 03-91 MINTEQL-PSI + -analytic 10.38542E-2 00E+0 -11.4914E-1 00E+0 00E+0 + +Mg+2 + 2 NH3 = Mg(NH3)2+2 + log_k 0 + delta_h 0.044 #kJ/mol +# Enthalpy of formation: -629.296 kJ/mol 03-91 MINTEQL-PSI + -analytic 77.08469E-4 00E+0 -22.9828E-1 00E+0 00E+0 + +Mg+2 + 3 NH3 = Mg(NH3)3+2 + log_k -0.3 + delta_h 0.066 #kJ/mol +# Enthalpy of formation: -710.444 kJ/mol 03-91 MINTEQL-PSI + -analytic -28.84373E-2 00E+0 -34.4742E-1 00E+0 00E+0 + +Mg+2 + 4 NH3 = Mg(NH3)4+2 + log_k -1 + delta_h 0.088 #kJ/mol +# Enthalpy of formation: -791.592 kJ/mol 03-91 MINTEQL-PSI + -analytic -98.45831E-2 00E+0 -45.9656E-1 00E+0 00E+0 + +Mg+2 + Nta-3 = Mg(Nta)- + log_k 6.79 #95AKR/BOU + -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 - H+ + HGlu- + H2O = Mg(OH)(HGlu) + log_k -9.1 #19KUT/DUD + -analytic -91E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 - H+ + HIsa- + H2O = Mg(OH)(HIsa) + log_k -9.1 #Analogy with Mg(OH)(HGlu) + -analytic -91E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 - H+ + H2O = Mg(OH)+ + log_k -11.68 #97SHO/SAS2; Uncertainty to include available data. + delta_h 62.834 #kJ/mol +# Enthalpy of formation: -689.995 kJ/mol + -analytic -67.19557E-2 00E+0 -32.82048E+2 00E+0 00E+0 + +Mg+2 - 2 H+ + HGlu- + 2 H2O = Mg(OH)2(HGlu)- + log_k -20.44 #19KUT/DUD + -analytic -20.44E+0 00E+0 00E+0 00E+0 00E+0 + +Mg+2 - 2 H+ + HIsa- + 2 H2O = Mg(OH)2(HIsa)- + log_k -20.44 #Analogy with Mg(OH)2(HGlu)- + -analytic -20.44E+0 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + Ox-2 = Mg(Ox) + log_k 3.56 #05HUM/AND + -analytic 35.6E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + 2 Ox-2 = Mg(Ox)2-2 + log_k 5.17 #05HUM/AND + -analytic 51.7E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 - 2 H+ + H2(PO4)- = Mg(PO4)- + log_k -14.71 #81TUR/WHI + delta_h 31.17 #kJ/mol 96BOU1 +# Enthalpy of formation: -1738.430 kJ/mol + -analytic -92.4925E-1 00E+0 -16.28122E+2 00E+0 00E+0 + +Mg+2 + Pyrophos-4 = Mg(Pyrophos)-2 + log_k 7.2 #76SMI/MAR + delta_h 12.54 #kJ/mol + -analytic 93.96914E-1 00E+0 -65.50098E+1 00E+0 00E+0 + +Mg+2 + S2O3-2 = Mg(S2O3) + log_k 1.82 #76SMI/MAR + -analytic 18.2E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + SeO4-2 = Mg(SeO4) + log_k 2.2 #05OLI/NOL + delta_h -6.614 #kJ/mol +# Enthalpy of formation: -1077.114 kJ/mol + -analytic 10.41277E-1 00E+0 34.54733E+1 00E+0 00E+0 + +Mg+2 + SO4-2 = Mg(SO4) + log_k 2.23 #76SMI/MAR + delta_h 5.858 #kJ/mol 76SMI/MAR +# Enthalpy of formation: -1370.482 kJ/mol + -analytic 32.56278E-1 00E+0 -30.59847E+1 00E+0 00E+0 + +Mg+2 + Succinat-2 = Mg(Succinat) + log_k 2.27 #13GRI/CAM + -analytic 22.7E-1 00E+0 00E+0 00E+0 00E+0 + +2 Mg+2 + UO2+2 + 3 CO3-2 = Mg2UO2(CO3)3 + log_k 27.1 #20GRE/GAO + -analytic 27.1E+0 00E+0 00E+0 00E+0 00E+0 + +4 Mg+2 - 4 H+ + 4 H2O = Mg4(OH)4+4 + log_k -39.75 #76BAE/MES + delta_h 229.186 #kJ/mol +# Enthalpy of formation: -2782.132 kJ/mol + -analytic 40.16637E-2 00E+0 -11.97122E+3 00E+0 00E+0 + +Mg+2 + B(OH)4- = MgB(OH)4+ + log_k 1.6 #97CRO + -analytic 16E-1 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + Br- = MgBr+ + log_k -0.14 #88CHA/NEW + -analytic -14E-2 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + Cl- = MgCl+ + log_k 0.35 #96BOU1 + delta_h -1.728 #kJ/mol +# Enthalpy of formation: -635.808 kJ/mol + -analytic 47.2674E-3 00E+0 90.25973E+0 00E+0 00E+0 + +Mg+2 + F- = MgF+ + log_k 1.8 #96BOU + delta_h 13.389 #kJ/mol 96BOU +# Enthalpy of formation: -788.961 kJ/mol + -analytic 41.45652E-1 00E+0 -69.93562E+1 00E+0 00E+0 + +Mg+2 + I- = MgI+ + log_k 0.18 #92JOH/OEL + -analytic 18E-2 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + 2 I- = MgI2 + log_k 0.03 #92JOH/OEL + -analytic 30E-3 00E+0 00E+0 00E+0 00E+0 + +Mg+2 + UO2+2 + 3 CO3-2 = MgUO2(CO3)3-2 + log_k 26.2 #20GRE/GAO + delta_h -50.9 #kJ/mol 21SHA/REI +# Enthalpy of formation: -3562.590 kJ/mol + -analytic 17.2827E+0 00E+0 26.58692E+2 00E+0 00E+0 + +Mn+2 + CO3-2 = Mn(CO3) + log_k 6.5 #96FAL/REA + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + H+ + CO3-2 = Mn(HCO3)+ + log_k 11.61 #95CHI + -analytic 11.61E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 - H+ + H2(PO4)- = Mn(HPO4) + log_k -3.26 #96FAL/REA + -analytic -32.6E-1 00E+0 00E+0 00E+0 00E+0 + +Mn+2 - 2 H+ + 2 H2(PO4)- = Mn(HPO4)2-2 + log_k -9.12 #96FAL/REA + -analytic -91.2E-1 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + IO3- = Mn(IO3)+ + log_k 0.84 #estimation NEA87 08/2/95 + -analytic 84E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + 2 IO3- = Mn(IO3)2 + log_k 0.13 #estimation NEA87 08/2/95 + -analytic 13E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + NH3 = Mn(NH3)+2 + log_k 0.7 #88CHA/NEW + -analytic 70E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + 2 NH3 = Mn(NH3)2+2 + log_k 1.2 #88CHA/NEW + -analytic 12E-1 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + NO3- = Mn(NO3)+ + log_k 0.16 #96FAL/REA + -analytic 16E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.5 #96FAL/REA + -analytic 50E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 - H+ + H2O = Mn(OH)+ + log_k -10.59 #95CHI + -analytic -10.59E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 - 2 H+ + 2 H2O = Mn(OH)2 + log_k -22.2 #95CHI + -analytic -22.2E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 - 3 H+ + 3 H2O = Mn(OH)3- + log_k -34.8 #95CHI + -analytic -34.8E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 - 4 H+ + 4 H2O = Mn(OH)4-2 + log_k -48.3 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + -analytic -48.3E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + Pyrophos-4 = Mn(Pyrophos)-2 + log_k 6 #88CHA/NEW + -analytic 60E-1 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + S2O3-2 = Mn(S2O3) + log_k 1.9 #88CHA/NEW + -analytic 19E-1 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + SeO4-2 = Mn(SeO4) + log_k 2.43 #05OLI/NOL + delta_h -1.56 #kJ/mol +# Enthalpy of formation: -825.861 kJ/mol + -analytic 21.567E-1 00E+0 81.48448E+0 00E+0 00E+0 + +Mn+2 + SO4-2 = Mn(SO4) + log_k 2.25 #95CHI + delta_h 14.1 #kJ/mol 95CHI +# Enthalpy of formation: -1116.040 kJ/mol + -analytic 47.20214E-1 00E+0 -73.64943E+1 00E+0 00E+0 + +Mn+2 - e- = Mn+3 + log_k -25.51 #96FAL/REA + -analytic -25.51E+0 00E+0 00E+0 00E+0 00E+0 + +2 Mn+2 - H+ + H2O = Mn2(OH)+3 + log_k -10.1 #96FAL/REA + -analytic -10.1E+0 00E+0 00E+0 00E+0 00E+0 + +2 Mn+2 - 3 H+ + 3 H2O = Mn2(OH)3+ + log_k -24.9 #96FAL/REA + -analytic -24.9E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + Br- = MnBr+ + log_k 0.13 #88CHA/NEW + -analytic 13E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + Cl- = MnCl+ + log_k 0.27 + delta_h 18.516 #kJ/mol +# Enthalpy of formation: -369.364 kJ/mol 97SVE/SHO + -analytic 35.13864E-1 00E+0 -96.7158E+1 00E+0 00E+0 + +Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + -analytic 25E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + -analytic -31E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + F- = MnF+ + log_k 0.85 #96FAL/REA + -analytic 85E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + 2 F- = MnF2 + log_k 9.04 #88CHA/NEW + -analytic 90.4E-1 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + 3 F- = MnF3- + log_k 11.64 #88CHA/NEW + -analytic 11.64E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + 4 F- = MnF4-2 + log_k 13.4 #88CHA/NEW + -analytic 13.4E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + 5 F- = MnF5-3 + log_k 14.7 #88CHA/NEW + -analytic 14.7E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + 6 F- = MnF6-4 + log_k 15.5 #88CHA/NEW + -analytic 15.5E+0 00E+0 00E+0 00E+0 00E+0 + +Mn+2 + I- = MnI+ + log_k 0.23 #92JOH/OEL + -analytic 23E-2 00E+0 00E+0 00E+0 00E+0 + +Mn+2 - 8 H+ - 5 e- + 4 H2O = MnO4- + log_k -127.81 + delta_h 822.71 #kJ/mol +# Enthalpy of formation: -541.410 kJ/mol 92JOH/OEL + -analytic 16.3226E+0 00E+0 -42.97314E+3 00E+0 00E+0 + +Mn+2 - 8 H+ - 4 e- + 4 H2O = MnO4-2 + log_k -118.43 + delta_h 711.416 #kJ/mol +# Enthalpy of formation: -652.704 kJ/mol 92JOH/OEL + -analytic 62.04733E-1 00E+0 -37.15985E+3 00E+0 00E+0 + +Mn+2 - 8 H+ - 3 e- + 4 H2O = MnO4-3 + log_k -113 #96FAL/REA + -analytic -11.3E+1 00E+0 00E+0 00E+0 00E+0 + +8 H+ + 3 e- + MoO4-2 - 4 H2O = Mo+3 + log_k 21.76 #68SAS/SIL + -analytic 21.76E+0 00E+0 00E+0 00E+0 00E+0 + +34 H+ + 19 MoO4-2 - 17 H2O = Mo19O59-4 + log_k 196.3 #68SAS/SIL + -analytic 19.63E+1 00E+0 00E+0 00E+0 00E+0 + +5 H+ + 2 MoO4-2 - 2 H2O = Mo2O5(OH)+ + log_k 19 #68SAS/SIL + -analytic 19E+0 00E+0 00E+0 00E+0 00E+0 + +11 H+ + 7 MoO4-2 - 4 H2O = Mo7O21(OH)3-3 + log_k 66.48 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6058.269 kJ/mol + -analytic 27.48408E+0 00E+0 11.62663E+3 00E+0 00E+0 + +10 H+ + 7 MoO4-2 - 4 H2O = Mo7O22(OH)2-4 + log_k 62.71 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6055.759 kJ/mol + -analytic 24.15381E+0 00E+0 11.49553E+3 00E+0 00E+0 + +9 H+ + 7 MoO4-2 - 4 H2O = Mo7O23(OH)-5 + log_k 57.21 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6059.106 kJ/mol + -analytic 18.06745E+0 00E+0 11.67035E+3 00E+0 00E+0 + +8 H+ + 7 MoO4-2 - 4 H2O = Mo7O24-6 + log_k 50.35 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6069.984 kJ/mol + -analytic 93.01701E-1 00E+0 12.23855E+3 00E+0 00E+0 + +Na+ + CO3-2 = Na(CO3)- + log_k 1.27 #90NOR/PLU + delta_h 37.279 #kJ/mol 90NOR/PLU +# Enthalpy of formation: -878.291 kJ/mol + -analytic 78.01E-1 00E+0 -19.47218E+2 00E+0 00E+0 + +Na+ + Edta-4 = Na(Edta)-3 + log_k 2.8 #05HUM/AND + delta_h -4 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1949.140 kJ/mol + -analytic 20.9923E-1 00E+0 20.89346E+1 00E+0 00E+0 + +Na+ + H+ + CO3-2 = Na(HCO3) + log_k 10.08 #90NOR/PLU + delta_h -26.127 #kJ/mol +# Enthalpy of formation: -941.697 kJ/mol + -analytic 55.02746E-1 00E+0 13.64708E+2 00E+0 00E+0 + +Na+ + H+ + Nta-3 = Na(HNta)- + log_k 10.32 #95AKR/BOU + -analytic 10.32E+0 00E+0 00E+0 00E+0 00E+0 + +Na+ - H+ + H2(PO4)- = Na(HPO4)- + log_k -6.34 #97MAR/SMI + delta_h 34.936 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -1508.004 kJ/mol + -analytic -21.94755E-2 00E+0 -18.24834E+2 00E+0 00E+0 + +Na+ + IO3- = Na(IO3) + log_k 0.06 #estimation NEA87 08/2/95 + -analytic 60E-3 00E+0 00E+0 00E+0 00E+0 + +Na+ + Nta-3 = Na(Nta)-2 + log_k 1.88 #95AKR/BOU + -analytic 18.8E-1 00E+0 00E+0 00E+0 00E+0 + +Na+ + S2O3-2 = Na(S2O3)- + log_k 0.61 + delta_h 4.656 #kJ/mol +# Enthalpy of formation: -887.970 kJ/mol 82WAG/EVA + -analytic 14.25696E-1 00E+0 -24.31998E+1 00E+0 00E+0 + +2 Na+ + Pyrophos-4 = Na2(Pyrophos)-2 + log_k 2.29 #76SMI/MAR + delta_h 5.858 #kJ/mol 76SMI/MAR + -analytic 33.16278E-1 00E+0 -30.59847E+1 00E+0 00E+0 + +Na+ + Al+3 - 4 H+ + 4 H2O = NaAl(OH)4 + log_k -23.63 + delta_h 190.348 #kJ/mol +# Enthalpy of formation: -1731.712 kJ/mol 95POK/HEL + -analytic 97.17538E-1 00E+0 -99.42568E+2 00E+0 00E+0 + +Na+ + B(OH)4- = NaB(OH)4 + log_k -0.1 + delta_h 1.226 #kJ/mol +# Enthalpy of formation: -1584.230 kJ/mol + -analytic 11.4786E-2 00E+0 -64.03844E+0 00E+0 00E+0 + +Na+ + F- = NaF + log_k -0.45 #96BOU + delta_h -12.552 #kJ/mol 96BOU +# Enthalpy of formation: -588.242 kJ/mol + -analytic -26.49016E-1 00E+0 65.56366E+1 00E+0 00E+0 + +Na+ + H2(PO4)- = NaH2PO4 + log_k 0.41 #97MAR/SMI + -analytic 41E-2 00E+0 00E+0 00E+0 00E+0 + +Na+ + I- = NaI + log_k -1.52 + delta_h 7.252 #kJ/mol +# Enthalpy of formation: -289.868 kJ/mol 92JOH/OEL + -analytic -24.95041E-2 00E+0 -37.87983E+1 00E+0 00E+0 + +Na+ - 2 H+ + H2(PO4)- = NaPO4-2 + log_k -18.07 #97MAR/SMI + -analytic -18.07E+0 00E+0 00E+0 00E+0 00E+0 + +3 H+ + Nb(OH)6- - 3 H2O = Nb(OH)3+2 + log_k 7.5 #97PEI/NGU + delta_h -10.23 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1078.398 kJ/mol + -analytic 57.07781E-1 00E+0 53.43501E+1 00E+0 00E+0 + +2 H+ + Nb(OH)6- - 2 H2O = Nb(OH)4+ + log_k 6.64 #97PEI/NGU + delta_h -35.35 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1389.348 kJ/mol + -analytic 44.69458E-2 00E+0 18.46459E+2 00E+0 00E+0 + +H+ + Nb(OH)6- - H2O = Nb(OH)5 + log_k 5.08 #97PEI/NGU + delta_h -13.39 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1653.218 kJ/mol + -analytic 27.34173E-1 00E+0 69.94084E+1 00E+0 00E+0 + +- H+ + Nb(OH)6- + H2O = Nb(OH)7-2 + log_k -8.88 #97PEI/NGU + delta_h 10.17 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -2201.318 kJ/mol + -analytic -70.98292E-1 00E+0 -53.12161E+1 00E+0 00E+0 + +5 H+ + Nb(OH)6- + Cit-3 - 4 H2O = NbO2(H3Cit)+ + log_k 25.64 #95AKR/BOU + -analytic 25.64E+0 00E+0 00E+0 00E+0 00E+0 + +3 H+ + Nb(OH)6- + Ox-2 - 4 H2O = NbO2(HOx) + log_k 13.7 #95AKR/BOU + -analytic 13.7E+0 00E+0 00E+0 00E+0 00E+0 + +4 H+ + Nb(OH)6- + 2 Ox-2 - 4 H2O = NbO2(HOx)2- + log_k 20.96 #95AKR/BOU + -analytic 20.96E+0 00E+0 00E+0 00E+0 00E+0 + +2 H+ + Nb(OH)6- + Ox-2 - 4 H2O = NbO2(Ox)- + log_k 10.94 #95AKR/BOU + -analytic 10.94E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + NH3 = NH4+ + log_k 9.24 + delta_h -52.09 #kJ/mol +# Enthalpy of formation: -133.260 kJ/mol 92GRE/FUG + -analytic 11.42237E-2 00E+0 27.2085E+2 00E+0 00E+0 + +Ni+2 + Acetate- = Ni(Acetate)+ + log_k 1.34 #11RIC/GRI + delta_h -8.761 #kJ/mol +# Enthalpy of formation: -549.783 kJ/mol + -analytic -19.48613E-2 00E+0 45.76189E+1 00E+0 00E+0 + +Ni+2 + Cit-3 = Ni(Cit)- + log_k 6.76 #05HUM/AND + -analytic 67.6E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 Cit-3 = Ni(Cit)2-4 + log_k 8.5 #05HUM/AND + -analytic 85E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + CO3-2 = Ni(CO3) + log_k 4.2 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol +# Enthalpy of formation: -726.696 kJ/mol + -analytic 48.21233E-1 00E+0 -18.52205E+1 00E+0 00E+0 + +Ni+2 + 2 CO3-2 = Ni(CO3)2-2 + log_k 6.2 #03BAE/BRA; Uncertainty 03HUM/CUR + -analytic 62E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Edta-4 = Ni(Edta)-2 + log_k 20.54 #05HUM/AND + delta_h -26.1 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1785.912 kJ/mol + -analytic 15.96748E+0 00E+0 13.63298E+2 00E+0 00E+0 + +Ni+2 + 2 H+ + Cit-3 = Ni(H2Cit)+ + log_k 13.19 #05HUM/AND + -analytic 13.19E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + H+ + Cit-3 = Ni(HCit) + log_k 10.52 #05HUM/BER + -analytic 10.52E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + H+ + CO3-2 = Ni(HCO3)+ + log_k 11.73 #03BAE/BRA; Uncertainty 03HUM/CUR + -analytic 11.73E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + H+ + Edta-4 = Ni(HEdta)- + log_k 24.2 #05HUM/AND + -analytic 24.2E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + H2(PO4)- = Ni(HPO4) + log_k -4.16 #05GAM/BUG + -analytic -41.6E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 HS- = Ni(HS)2 + log_k 11.1 #02HUM/BER + -analytic 11.1E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Malonate-2 = Ni(Malonate) + log_k 4.39 #13GRI/CAM + -analytic 43.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 Malonate-2 = Ni(Malonate)2-2 + log_k 8.15 #98KHA/RAD + -analytic 81.5E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + NH3 = Ni(NH3)+2 + log_k 2.61 #70LET + -analytic 26.1E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 NH3 = Ni(NH3)2+2 + log_k 4.76 #70LET + -analytic 47.6E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 3 NH3 = Ni(NH3)3+2 + log_k 6.79 #70LET + -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 4 NH3 = Ni(NH3)4+2 + log_k 8.34 #70LET + -analytic 83.4E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + NO3- = Ni(NO3)+ + log_k 0.5 #05GAM/BUG + -analytic 50E-2 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 NO3- = Ni(NO3)2 + log_k -0.6 #76SMI/MAR in 89BAE/McK; Uncertainty is by analogy with Ni(NO3)+ and is preliminary. + -analytic -60E-2 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Nta-3 = Ni(Nta)- + log_k 12.75 #95AKR/BOU + -analytic 12.75E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 Nta-3 = Ni(Nta)2-4 + log_k 16.95 #95AKR/BOU + -analytic 16.95E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + Edta-4 + H2O = Ni(OH)(Edta)-3 + log_k 6.5 #04FEL/QAF + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + HIsa- + H2O = Ni(OH)(HIsa) + log_k -6.5 #18GON/GAO + -analytic -65E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + Nta-3 + H2O = Ni(OH)(Nta)-2 + log_k 1.47 #95AKR/BOU + -analytic 14.7E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + H2O = Ni(OH)+ + log_k -9.54 #05GAM/BUG + delta_h 53.8 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -287.042 kJ/mol + -analytic -11.46446E-2 00E+0 -28.1017E+2 00E+0 00E+0 + +Ni+2 - 2 H+ + 2 H2O = Ni(OH)2 + log_k -18 #49GAY/GAR reevaluated in 05GAM/BUG + -analytic -18E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - 2 H+ + HIsa- + 2 H2O = Ni(OH)2(HIsa)- + log_k -17.6 #18GON/GAO + -analytic -17.6E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - 3 H+ + H2(PO4)- + 2 H2O = Ni(OH)2(HPO4)-2 + log_k -23.24 #95LEM + -analytic -23.24E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - 3 H+ + HIsa- + 3 H2O = Ni(OH)3(HIsa)-2 + log_k -31 #18GON/GAO + -analytic -31E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Ox-2 = Ni(Ox) + log_k 5.19 #05HUM/AND + delta_h 0 #kJ/mol 05HUM/AND +# Enthalpy of formation: -885.672 kJ/mol + -analytic 51.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 Ox-2 = Ni(Ox)2-2 + log_k 7.64 #05HUM/AND + delta_h -7.8 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1724.132 kJ/mol + -analytic 62.73499E-1 00E+0 40.74224E+1 00E+0 00E+0 + +Ni+2 + Phthalat-2 = Ni(Phthalat) + log_k 3 #11GRI/COL2 + -analytic 30E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Pyrophos-4 = Ni(Pyrophos)-2 + log_k 8.73 #05GAM/BUG + -analytic 87.3E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + S2O3-2 = Ni(S2O3) + log_k 2.06 #51DEU/HEI in 64SIL/MAR + -analytic 20.6E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + SeO4-2 = Ni(SeO4) + log_k 2.67 #05OLI/NOL + delta_h -0.68 #kJ/mol +# Enthalpy of formation: -659.192 kJ/mol + -analytic 25.50869E-1 00E+0 35.51887E+0 00E+0 00E+0 + +Ni+2 + SO4-2 = Ni(SO4) + log_k 2.35 #05GAM/BUG + delta_h 5.66 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -958.692 kJ/mol + -analytic 33.41589E-1 00E+0 -29.56424E+1 00E+0 00E+0 + +Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 3.01 #89BAE/McK + -analytic 30.1E-1 00E+0 00E+0 00E+0 00E+0 + +2 Ni+2 - H+ + H2O = Ni2(OH)+3 + log_k -10.6 #05GAM/BUG + delta_h 45.9 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -349.954 kJ/mol + -analytic -25.58665E-1 00E+0 -23.97524E+2 00E+0 00E+0 + +4 Ni+2 - 4 H+ + 4 H2O = Ni4(OH)4+4 + log_k -27.52 #05GAM/BUG + delta_h 190 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -1173.368 kJ/mol + -analytic 57.66571E-1 00E+0 -99.24391E+2 00E+0 00E+0 + +Ni+2 + Cl- = NiCl+ + log_k 0.08 #05GAM/BUG + -analytic 80E-3 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + F- = NiF+ + log_k 1.43 #05GAM/BUG + delta_h 9.5 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -380.862 kJ/mol + -analytic 30.94329E-1 00E+0 -49.62196E+1 00E+0 00E+0 + +Ni+2 + H+ + AsO4-3 = NiHAsO4 + log_k 14.5 + -analytic 14.5E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + H+ + Pyrophos-4 = NiHPyrophos- + log_k 14.54 #05GAM/BUG + -analytic 14.54E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + HS- = NiHS+ + log_k 5.5 #02HUM/BER + -analytic 55E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Acetate- = Np(Acetate)+3 + log_k 5.83 #12GRI/GAR2 + -analytic 58.3E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 2 Acetate- = Np(Acetate)2+2 + log_k 10 #11RIC/GRI + -analytic 10E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + CO3-2 = Np(CO3)+ + log_k 7.67 #Estimated by correlation with An(III) in function of ionic radii + delta_h 19.064 #kJ/mol +# Enthalpy of formation: -1183.350 kJ/mol + -analytic 11.00987E+0 00E+0 -99.57821E+1 00E+0 00E+0 + +Np+3 + 2 CO3-2 = Np(CO3)2- + log_k 12.6 #Estimated by correlation with An(III) in function of ionic radii + -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + 3 CO3-2 = Np(CO3)3-3 + log_k 15.66 #01LEM/FUG + -analytic 15.66E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 4 CO3-2 = Np(CO3)4-4 + log_k 36.68 #01LEM/FUG + -analytic 36.68E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 5 CO3-2 = Np(CO3)5-6 + log_k 35.61 #01LEM/FUG + delta_h -1.595 #kJ/mol +# Enthalpy of formation: -3933.768 kJ/mol + -analytic 35.33057E+0 00E+0 83.31265E+0 00E+0 00E+0 + +Np+4 + Edta-4 = Np(Edta) + log_k 31.2 #05HUM/AND + -analytic 31.2E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + Edta-4 = Np(Edta)- + log_k 19.9 #Recommended in 05HUM/AND + -analytic 19.9E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + H2(PO4)- = Np(H2PO4)+2 + log_k 2.39 #Estimated by correlation with An(III) in function of ionic radii. + -analytic 23.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+3 + H+ + Edta-4 = Np(HEdta) + log_k 22.02 #Analogy with Pu(HEdta) + -analytic 22.02E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - H+ + H2(PO4)- = Np(HPO4)+ + log_k -1.88 #Estimated by correlation with An(III) in function of ionic radii + -analytic -18.8E-1 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 2 H+ + 2 H2(PO4)- = Np(HPO4)2- + log_k -5.61 #Estimated by correlation with An(III) in function of ionic radii + -analytic -56.1E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + NO3- = Np(NO3)+3 + log_k 1.9 #01LEM/FUG + -analytic 19E-1 00E+0 00E+0 00E+0 00E+0 + +Np+3 + Nta-3 = Np(Nta) + log_k 13 #95AKR/BOU + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Nta-3 = Np(Nta)+ + log_k 20.7 #95AKR/BOU + -analytic 20.7E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - H+ + H2O = Np(OH)+2 + log_k -6.8 #01LEM/FUG + delta_h 36.997 #kJ/mol +# Enthalpy of formation: -776.017 kJ/mol + -analytic -31.84038E-2 00E+0 -19.32488E+2 00E+0 00E+0 + +Np+4 - H+ + H2O = Np(OH)+3 + log_k 0.55 #03GUI/FAN + delta_h 26.743 #kJ/mol +# Enthalpy of formation: -815.109 kJ/mol + -analytic 52.35172E-1 00E+0 -13.96884E+2 00E+0 00E+0 + +Np+4 - 2 H+ + 2 CO3-2 + 2 H2O = Np(OH)2(CO3)2-2 + log_k 16.92 #99RAI/HES2 + -analytic 16.92E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 2 H+ + 2 H2O = Np(OH)2+ + log_k -17 #80ALL/KIP + delta_h 103.262 #kJ/mol +# Enthalpy of formation: -995.582 kJ/mol + -analytic 10.90726E-1 00E+0 -53.9375E+2 00E+0 00E+0 + +Np+4 - 2 H+ + 2 H2O = Np(OH)2+2 + log_k 0.35 #03GUI/FAN + delta_h 44.742 #kJ/mol +# Enthalpy of formation: -1082.939 kJ/mol + -analytic 81.88462E-1 00E+0 -23.37037E+2 00E+0 00E+0 + +Np+4 - 2 H+ + Edta-4 + 2 H2O = Np(OH)2Edta-2 + log_k 18.24 #23ROD/COL + -analytic 18.24E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 3 H+ + 3 H2O = Np(OH)3 + log_k -27 #80ALL/KIP + delta_h 159.163 #kJ/mol +# Enthalpy of formation: -1225.510 kJ/mol + -analytic 88.41606E-2 00E+0 -83.13662E+2 00E+0 00E+0 + +Np+4 - 3 H+ + 3 H2O = Np(OH)3+ + log_k -2.8 #01NEC/KIM, 99NEC + delta_h 70.765 #kJ/mol +# Enthalpy of formation: -1342.745 kJ/mol + -analytic 95.97496E-1 00E+0 -36.96313E+2 00E+0 00E+0 + +Np+4 - 3 H+ + Edta-4 + 3 H2O = Np(OH)3Edta-3 + log_k 8.62 #23ROD/COL + -analytic 86.2E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - 4 H+ + 4 H2O = Np(OH)4 + log_k -8.3 #20GRE/GAO + delta_h 100.98 #kJ/mol +# Enthalpy of formation: -1598.360 kJ/mol + -analytic 93.90937E-1 00E+0 -52.74553E+2 00E+0 00E+0 + +Np+4 - 4 H+ + HGlu- + 4 H2O = Np(OH)4(HGlu)- + log_k -5.89 #Analogy with An(IV)-ISA + -analytic -58.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - 4 H+ + 2 HGlu- + 4 H2O = Np(OH)4(HGlu)2-2 + log_k -3.69 #Analogy with An(IV)-ISA + -analytic -36.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - 4 H+ + HIsa- + 4 H2O = Np(OH)4(HIsa)- + log_k -5.89 #23ROD/COL + -analytic -58.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - 4 H+ + 2 HIsa- + 4 H2O = Np(OH)4(HIsa)2-2 + log_k -3.69 #23ROD/COL + -analytic -36.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - H+ + Edta-4 + H2O = Np(OH)Edta- + log_k 23.73 #23ROD/COL + -analytic 23.73E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Ox-2 = Np(Ox)+2 + log_k 11.16 #12GRI/GAR2 + -analytic 11.16E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 2 Ox-2 = Np(Ox)2 + log_k 19.94 #12GRI/GAR2 + -analytic 19.94E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 3 Ox-2 = Np(Ox)3-2 + log_k 25.19 #12GRI/GAR2 + -analytic 25.19E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 2 H+ + H2(PO4)- = Np(PO4) + log_k -8.07 #Estimated by correlation with An(III) in function of ionic radii + -analytic -80.7E-1 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 4 H+ + 2 H2(PO4)- = Np(PO4)2-3 + log_k -20.03 #Estimated by correlation with An(III) in function of ionic radii + -analytic -20.03E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + SO4-2 = Np(SO4)+ + log_k 3.72 #Estimated by correlation with An(III) in function of ionic radii + delta_h 21.188 #kJ/mol +# Enthalpy of formation: -1415.336 kJ/mol + -analytic 74.31978E-1 00E+0 -11.06726E+2 00E+0 00E+0 + +Np+4 + SO4-2 = Np(SO4)+2 + log_k 6.85 #01LEM/FUG + delta_h 29.84 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1435.522 kJ/mol + -analytic 12.07774E+0 00E+0 -15.58652E+2 00E+0 00E+0 + +Np+4 + 2 SO4-2 = Np(SO4)2 + log_k 11.05 #01LEM/FUG + delta_h 55.38 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2319.322 kJ/mol + -analytic 20.75216E+0 00E+0 -28.92699E+2 00E+0 00E+0 + +Np+3 + 2 SO4-2 = Np(SO4)2- + log_k 5.16 #Estimated by correlation with An(III) in function of ionic radii + -analytic 51.6E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Br- = NpBr+3 + log_k 1.55 #Estimated by correlation with An(IV) in function of ionic radii + -analytic 15.5E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Cl- = NpCl+3 + log_k 1.5 #01LEM/FUG + delta_h 24.173 #kJ/mol +# Enthalpy of formation: -698.928 kJ/mol + -analytic 57.34928E-1 00E+0 -12.62644E+2 00E+0 00E+0 + +Np+4 + F- = NpF+3 + log_k 8.96 #01LEM/FUG + delta_h 1.5 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -889.872 kJ/mol + -analytic 92.22789E-1 00E+0 -78.35046E+0 00E+0 00E+0 + +Np+4 + 2 F- = NpF2+2 + log_k 15.7 #01LEM/FUG + delta_h 15.928 #kJ/mol +# Enthalpy of formation: -1210.793 kJ/mol + -analytic 18.49047E+0 00E+0 -83.19774E+1 00E+0 00E+0 + +Np+4 + 3 F- = NpF3+ + log_k 20.05 #01LEM/FUG + -analytic 20.05E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 4 F- = NpF4 + log_k 25.95 #01LEM/FUG + -analytic 25.95E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + I- = NpI+3 + log_k 1.5 #01LEM/FUG + -analytic 15E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + Acetate- = NpO2(Acetate) + log_k 1.32 #11RIC/GRI + -analytic 13.2E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + 2 Acetate- = NpO2(Acetate)2- + log_k 3.42 #09TAK/TAK + -analytic 34.2E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + 3 Acetate- = NpO2(Acetate)3-2 + log_k 3.57 #09TAK/TAK + -analytic 35.7E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + Cit-3 = NpO2(Cit)-2 + log_k 3.68 #05HUM/AND + -analytic 36.8E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + CO3-2 = NpO2(CO3)- + log_k 4.96 #01LEM/FUG + delta_h 59.912 #kJ/mol +# Enthalpy of formation: -1593.499 kJ/mol + -analytic 15.45613E+0 00E+0 -31.29422E+2 00E+0 00E+0 + +NpO2+2 - 2 H+ + CO3-2 + 2 H2O = NpO2(CO3)(OH)2-2 + log_k -7.69 #99CHO/BRO + -analytic -76.9E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 + 2 CO3-2 = NpO2(CO3)2-2 + log_k 15 #Upper limit value in 20GRE/GAO + -analytic 15E+0 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + 2 CO3-2 = NpO2(CO3)2-3 + log_k 6.53 #01LEM/FUG + delta_h 39.024 #kJ/mol +# Enthalpy of formation: -2289.617 kJ/mol + -analytic 13.36671E+0 00E+0 -20.38365E+2 00E+0 00E+0 + +NpO2+ - H+ + 2 CO3-2 + H2O = NpO2(CO3)2OH-4 + log_k -5.31 #01LEM/FUG + -analytic -53.1E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 + 3 CO3-2 = NpO2(CO3)3-4 + log_k 19.9 #20GRE/GAO + delta_h -41.9 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2928.323 kJ/mol + -analytic 12.55944E+0 00E+0 21.88589E+2 00E+0 00E+0 + +NpO2+ + 3 CO3-2 = NpO2(CO3)3-5 + log_k 5.5 + delta_h -13.249 #kJ/mol +# Enthalpy of formation: -3017.120 kJ/mol 01LEM/FUG + -analytic 31.78875E-1 00E+0 69.20435E+1 00E+0 00E+0 + +NpO2+ + Edta-4 = NpO2(Edta)-3 + log_k 9.23 #05HUM/AND + -analytic 92.3E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + 2 H+ + Edta-4 = NpO2(H2Edta)- + log_k 22.51 #05HUM/AND + -analytic 22.51E+0 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + H2(PO4)- = NpO2(H2PO4) + log_k 1.4 #20GRE/GAO + -analytic 14E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + H+ + Edta-4 = NpO2(HEdta)-2 + log_k 17.06 #05HUM/AND + -analytic 17.06E+0 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + HGlu- = NpO2(HGlu) + log_k 1.68 #06ZHA/CLA + -analytic 16.8E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + 2 HGlu- = NpO2(HGlu)2- + log_k 2.39 #06ZHA/CLA + -analytic 23.9E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + H+ + Nta-3 = NpO2(HNta)- + log_k 11.7 #95AKR/BOU + -analytic 11.7E+0 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 - H+ + H2(PO4)- = NpO2(HPO4) + log_k -1.01 #01LEM/FUG + delta_h 92.195 #kJ/mol +# Enthalpy of formation: -2071.137 kJ/mol + -analytic 15.14187E+0 00E+0 -48.1568E+2 00E+0 00E+0 + +NpO2+ - H+ + H2(PO4)- = NpO2(HPO4)- + log_k -4.26 #20GRE/GAO + delta_h -7.4 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2288.181 kJ/mol + -analytic -55.56424E-1 00E+0 38.65289E+1 00E+0 00E+0 + +NpO2+2 - 2 H+ + 2 H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.92 #01LEM/FUG + -analytic -49.2E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 + NO3- = NpO2(NO3)+ + log_k 0.1 #12GRI/GAR2 in analogy to UO2(NO3)+ + -analytic 10E-2 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + Nta-3 = NpO2(Nta)-2 + log_k 7.46 #95AKR/BOU + -analytic 74.6E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ - H+ + H2O = NpO2(OH) + log_k -11.3 #01LEM/FUG + delta_h 64.785 #kJ/mol +# Enthalpy of formation: -1199.226 kJ/mol + -analytic 49.8448E-3 00E+0 -33.83956E+2 00E+0 00E+0 + +NpO2+2 - H+ + H2O = NpO2(OH)+ + log_k -5.1 #01LEM/FUG + delta_h 42.956 #kJ/mol +# Enthalpy of formation: -1103.606 kJ/mol + -analytic 24.25568E-1 00E+0 -22.43748E+2 00E+0 00E+0 + +NpO2+2 - 2 H+ + 2 H2O = NpO2(OH)2 + log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + -analytic -12.21E+0 00E+0 00E+0 00E+0 00E+0 + +NpO2+ - 2 H+ + 2 H2O = NpO2(OH)2- + log_k -23.6 #01LEM/FUG + delta_h 118.61 #kJ/mol +# Enthalpy of formation: -1431.230 kJ/mol + -analytic -28.2042E-1 00E+0 -61.95432E+2 00E+0 00E+0 + +NpO2+2 - 3 H+ + 3 H2O = NpO2(OH)3- + log_k -21.2 #20GRE/GAO + -analytic -21.2E+0 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 - 4 H+ + 4 H2O = NpO2(OH)4-2 + log_k -32 #20GRE/GAO + -analytic -32E+0 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + Ox-2 = NpO2(Ox)- + log_k 3.9 #05HUM/AND + delta_h -1.3 #kJ/mol 20MAI/TRU +# Enthalpy of formation: -1810.141 kJ/mol + -analytic 36.7225E-1 00E+0 67.90373E+0 00E+0 00E+0 + +NpO2+ + 2 Ox-2 = NpO2(Ox)2-3 + log_k 5.8 #05HUM/AND + delta_h -8.7 #kJ/mol 20MAI/TRU +# Enthalpy of formation: -2648.201 kJ/mol + -analytic 42.75825E-1 00E+0 45.44326E+1 00E+0 00E+0 + +NpO2+2 + SO4-2 = NpO2(SO4) + log_k 3.28 #01LEM/FUG + delta_h 16.7 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1753.373 kJ/mol + -analytic 62.05714E-1 00E+0 -87.23018E+1 00E+0 00E+0 + +NpO2+ + SO4-2 = NpO2(SO4)- + log_k 1.3 #20GRE/GAO + delta_h 22 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1865.521 kJ/mol + -analytic 51.54235E-1 00E+0 -11.4914E+2 00E+0 00E+0 + +NpO2+2 + 2 SO4-2 = NpO2(SO4)2-2 + log_k 4.7 #01LEM/FUG + delta_h 26 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2653.413 kJ/mol + -analytic 92.55004E-1 00E+0 -13.58075E+2 00E+0 00E+0 + +NpO2+ + Cl- = NpO2Cl + log_k -0.93 #94NEC/KIM + delta_h 25.971 #kJ/mol +# Enthalpy of formation: -1119.289 kJ/mol + -analytic 36.19924E-1 00E+0 -13.5656E+2 00E+0 00E+0 + +NpO2+2 + Cl- = NpO2Cl+ + log_k 0.4 #01LEM/FUG + delta_h 8.387 #kJ/mol +# Enthalpy of formation: -1019.426 kJ/mol + -analytic 18.69339E-1 00E+0 -43.80835E+1 00E+0 00E+0 + +NpO2+2 + CO3-2 = NpO2CO3 + log_k 9.86 #20GRE/GAO + -analytic 98.6E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + F- = NpO2F + log_k 1.4 #20GRE/GAO + -analytic 14E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 + F- = NpO2F+ + log_k 4.57 #01LEM/FUG + delta_h 1.4 #kJ/mol +# Enthalpy of formation: -1194.682 kJ/mol + -analytic 48.15269E-1 00E+0 -73.12709E+0 00E+0 00E+0 + +NpO2+2 + 2 F- = NpO2F2 + log_k 7.6 #01LEM/FUG + delta_h 4.32 #kJ/mol +# Enthalpy of formation: -1527.113 kJ/mol + -analytic 83.56832E-1 00E+0 -22.56493E+1 00E+0 00E+0 + +NpO2+ + 2 F- = NpO2F2- + log_k 1.9 #20GRE/GAO + -analytic 19E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 + H2(PO4)- = NpO2H2PO4+ + log_k 3.32 #01LEM/FUG + -analytic 33.2E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2O = OH- + log_k -14 + delta_h 55.815 #kJ/mol +# Enthalpy of formation: -230.015 kJ/mol 89COX/WAG + -analytic -42.21632E-1 00E+0 -29.1542E+2 00E+0 00E+0 + +- H+ + Pa+4 + H2O = Pa(OH)+3 + log_k 0.84 #76BAE/MES + -analytic 84E-2 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + Pa+4 + 2 H2O = Pa(OH)2+2 + log_k -0.02 #76BAE/MES + -analytic -20E-3 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + Pa+4 + 3 H2O = Pa(OH)3+ + log_k -1.5 #76BAE/MES + -analytic -15E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + PaO2+ = PaO(OH)+2 + log_k 1.25 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.7 #kJ/mol 03TRU/LEN + -analytic 25.14029E-2 00E+0 29.77317E+1 00E+0 00E+0 + +2 H+ + SO4-2 + PaO2+ - H2O = PaO(SO4)+ + log_k 5.13 #07GIA/TRU + -analytic 51.3E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + 2 SO4-2 + PaO2+ - H2O = PaO(SO4)2- + log_k 8.24 #07GIA/TRU + -analytic 82.4E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + 3 SO4-2 + PaO2+ - H2O = PaO(SO4)3-3 + log_k 9.83 #07GIA/TRU + -analytic 98.3E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + PaO2+ + H2O = PaO2(OH) + log_k -7 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61 #kJ/mol 03TRU/LEN + -analytic 36.86741E-1 00E+0 -31.86252E+2 00E+0 00E+0 + +- 2 H+ + PaO2+ + 2 H2O = PaO2(OH)2- + log_k -16.4 #04FOU/PER + -analytic -16.4E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + B(OH)4- = Pb(B(OH)4)+ + log_k 5.2 #80BAS + -analytic 52E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 3 B(OH)4- = Pb(B(OH)4)3- + log_k 11.18 #80BAS + -analytic 11.18E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + CO3-2 = Pb(CO3) + log_k 7 #06BLA/PIA + delta_h -3.015 #kJ/mol +# Enthalpy of formation: -677.326 kJ/mol + -analytic 64.71795E-1 00E+0 15.74844E+1 00E+0 00E+0 + +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.13 #99LOT/OCH; Uncertainty to include available data. + -analytic 10.13E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + Edta-4 = Pb(Edta)-2 + log_k 18.8 #04MAR/SMI + -analytic 18.8E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 2 H+ + Edta-4 = Pb(H2Edta) + log_k 24.9 #04MAR/SMI + -analytic 24.9E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + H2(PO4)- = Pb(H2PO4)+ + log_k 1.5 #74NRI + -analytic 15E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + H+ + Edta-4 = Pb(HEdta)- + log_k 23 #04MAR/SMI + -analytic 23E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.01 #06BLA/PIA; Uncertainty to include available data. + delta_h -65.579 #kJ/mol +# Enthalpy of formation: -97.259 kJ/mol + -analytic 35.21052E-1 00E+0 34.2543E+2 00E+0 00E+0 + +Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.26 #06BLA/PIA; Uncertainty to include available data. + delta_h -73.329 #kJ/mol +# Enthalpy of formation: -121.309 kJ/mol + -analytic 34.13311E-1 00E+0 38.3024E+2 00E+0 00E+0 + +Pb+2 + NO3- = Pb(NO3)+ + log_k 1.06 #99LOT/OCH + -analytic 10.6E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 2 NO3- = Pb(NO3)2 + log_k 1.48 #99LOT/OCH + delta_h -11.012 #kJ/mol +# Enthalpy of formation: -423.792 kJ/mol + -analytic -44.92196E-2 00E+0 57.51968E+1 00E+0 00E+0 + +Pb+2 - H+ + H2O = Pb(OH)+ + log_k -7.51 #99LOT/OCH; Uncertainty to include available data. + delta_h 53.92 #kJ/mol +# Enthalpy of formation: -230.990 kJ/mol + -analytic 19.36379E-1 00E+0 -28.16438E+2 00E+0 00E+0 + +Pb+2 - 2 H+ + 2 H2O = Pb(OH)2 + log_k -16.95 #99LOT/OCH; Uncertainty to include available data. + delta_h 97.824 #kJ/mol +# Enthalpy of formation: -472.915 kJ/mol + -analytic 18.80291E-2 00E+0 -51.09703E+2 00E+0 00E+0 + +Pb+2 - 3 H+ + 3 H2O = Pb(OH)3- + log_k -27.2 #01PER/HEF + delta_h 130.485 #kJ/mol +# Enthalpy of formation: -726.085 kJ/mol + -analytic -43.40009E-1 00E+0 -68.15706E+2 00E+0 00E+0 + +Pb+2 - 4 H+ + 4 H2O = Pb(OH)4-2 + log_k -38.9 #01PER/HEF + delta_h 197.474 #kJ/mol +# Enthalpy of formation: -944.925 kJ/mol + -analytic -43.0404E-1 00E+0 -10.31479E+3 00E+0 00E+0 + +Pb+2 + Ox-2 = Pb(Ox) + log_k 5.85 #13XIO/KIR + -analytic 58.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 2 Ox-2 = Pb(Ox)2-2 + log_k 8.05 #13XIO/KIR + -analytic 80.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + SeO3-2 = Pb(SeO3) + log_k 5.73 #01SEB/POT2 + -analytic 57.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + SO4-2 = Pb(SO4) + log_k 2.82 #99LOT/OCH; Uncertainty to include available data. + delta_h 6.861 #kJ/mol +# Enthalpy of formation: -901.559 kJ/mol + -analytic 40.21996E-1 00E+0 -35.8375E+1 00E+0 00E+0 + +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 #97MAR/SMI; Uncertainty to include available data. + -analytic 34.7E-1 00E+0 00E+0 00E+0 00E+0 + +2 Pb+2 - H+ + H2O = Pb2(OH)+3 + log_k -7.18 #99LOT/OCH; Uncertainty to include available data. + -analytic -71.8E-1 00E+0 00E+0 00E+0 00E+0 + +4 Pb+2 - 4 H+ + 4 H2O = Pb4(OH)4+4 + log_k -20.63 #99LOT/OCH; Uncertainty to include available data. + delta_h 82.038 #kJ/mol +# Enthalpy of formation: -1057.601 kJ/mol + -analytic -62.57559E-1 00E+0 -42.85143E+2 00E+0 00E+0 + +6 Pb+2 - 8 H+ + 8 H2O = Pb6(OH)8+4 + log_k -42.68 #99LOT/OCH + delta_h 192.157 #kJ/mol +# Enthalpy of formation: -2088.961 kJ/mol + -analytic -90.15539E-1 00E+0 -10.03706E+3 00E+0 00E+0 + +Pb+2 + Br- = PbBr+ + log_k 1.7 #82HÖG + delta_h 4.22 #kJ/mol +# Enthalpy of formation: -116.270 kJ/mol + -analytic 24.39312E-1 00E+0 -22.0426E+1 00E+0 00E+0 + +Pb+2 + 2 Br- = PbBr2 + log_k 1.9 #82HÖG + delta_h 10.979 #kJ/mol +# Enthalpy of formation: -230.920 kJ/mol + -analytic 38.23438E-1 00E+0 -57.34731E+1 00E+0 00E+0 + +Pb+2 + 3 Br- = PbBr3- + log_k 2.9 #82HÖG + delta_h 10.653 #kJ/mol +# Enthalpy of formation: -352.656 kJ/mol + -analytic 47.66325E-1 00E+0 -55.64449E+1 00E+0 00E+0 + +Pb+2 + Cl- = PbCl+ + log_k 1.44 #97SVE/SHO; Uncertainty to include available data. + delta_h 4.318 #kJ/mol +# Enthalpy of formation: -161.841 kJ/mol + -analytic 21.96481E-1 00E+0 -22.55448E+1 00E+0 00E+0 + +Pb+2 + 2 Cl- = PbCl2 + log_k 2 #97SVE/SHO; Uncertainty to include available data. + delta_h 7.948 #kJ/mol +# Enthalpy of formation: -325.291 kJ/mol + -analytic 33.9243E-1 00E+0 -41.5153E+1 00E+0 00E+0 + +Pb+2 + 3 Cl- = PbCl3- + log_k 1.69 #97SVE/SHO; 22 Uncertainty to include available data. + delta_h 7.812 #kJ/mol +# Enthalpy of formation: -492.507 kJ/mol + -analytic 30.58604E-1 00E+0 -40.80492E+1 00E+0 00E+0 + +Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.4 #97SVE/SHO; 22 Uncertainty to include available data. + delta_h 1.324 #kJ/mol +# Enthalpy of formation: -666.074 kJ/mol + -analytic 16.31955E-1 00E+0 -69.15734E+0 00E+0 00E+0 + +Pb+2 + F- = PbF+ + log_k 2.27 #99LOT/OCH + delta_h -4.054 #kJ/mol +# Enthalpy of formation: -338.484 kJ/mol + -analytic 15.5977E-1 00E+0 21.17552E+1 00E+0 00E+0 + +Pb+2 + 2 F- = PbF2 + log_k 3.01 #99LOT/OCH + delta_h -8.879 #kJ/mol +# Enthalpy of formation: -678.659 kJ/mol + -analytic 14.54466E-1 00E+0 46.37825E+1 00E+0 00E+0 + +Pb+2 - H+ + H2(PO4)- = PbHPO4 + log_k -4.11 #74NRI + -analytic -41.1E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + I- = PbI+ + log_k 1.98 #82HÖG + delta_h 3.874 #kJ/mol +# Enthalpy of formation: -51.986 kJ/mol + -analytic 26.58696E-1 00E+0 -20.23531E+1 00E+0 00E+0 + +Pb+2 + 2 I- = PbI2 + log_k 3.15 #82HÖG + delta_h 7.106 #kJ/mol +# Enthalpy of formation: -105.533 kJ/mol + -analytic 43.94918E-1 00E+0 -37.11722E+1 00E+0 00E+0 + +Pb+2 + 3 I- = PbI3- + log_k 3.81 #82HÖG + delta_h 3.163 #kJ/mol +# Enthalpy of formation: -166.256 kJ/mol + -analytic 43.64134E-1 00E+0 -16.5215E+1 00E+0 00E+0 + +Pb+2 + 4 I- = PbI4-2 + log_k 3.75 #82HÖG + delta_h -15.561 #kJ/mol +# Enthalpy of formation: -241.760 kJ/mol + -analytic 10.2383E-1 00E+0 81.28076E+1 00E+0 00E+0 + +Pb+2 + Pyrophos-4 = PbPyrophos-2 + log_k 8.33 #82WAG/EVA + -analytic 83.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + CO3-2 = Pd(CO3) + log_k 6.83 #87BRO/WAN + delta_h -8.843 #kJ/mol +# Enthalpy of formation: -494.184 kJ/mol + -analytic 52.80773E-1 00E+0 46.19021E+1 00E+0 00E+0 + +Pd+2 + 2 CO3-2 = Pd(CO3)2-2 + log_k 12.53 #87BRO/WAN + -analytic 12.53E+0 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + NH3 = Pd(NH3)+2 + log_k 9.6 #68RAS/JOR + -analytic 96E-1 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + 2 NH3 = Pd(NH3)2+2 + log_k 18.5 #68RAS/JOR + -analytic 18.5E+0 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + 3 NH3 = Pd(NH3)3+2 + log_k 26 #68RAS/JOR + -analytic 26E+0 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + 4 NH3 = Pd(NH3)4+2 + log_k 32.8 #68RAS/JOR + -analytic 32.8E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Pd+2 + H2O = Pd(OH)+ + log_k -1.86 #70NAB/KAL + delta_h 11.908 #kJ/mol +# Enthalpy of formation: -84.032 kJ/mol + -analytic 22.6192E-2 00E+0 -62.19982E+1 00E+0 00E+0 + +- 2 H+ + Pd+2 + 2 H2O = Pd(OH)2 + log_k -3.49 #12RAI/YUI + delta_h 13.576 #kJ/mol +# Enthalpy of formation: -368.195 kJ/mol + -analytic -11.11587E-1 00E+0 -70.91239E+1 00E+0 00E+0 + +- 3 H+ + Pd+2 + 3 H2O = Pd(OH)3- + log_k -15.48 #12RAI/YUI + delta_h 52.289 #kJ/mol +# Enthalpy of formation: -615.311 kJ/mol + -analytic -63.1936E-1 00E+0 -27.31245E+2 00E+0 00E+0 + +Pd+2 + SO4-2 = Pd(SO4) + log_k 2.91 #87BRO/WAN + delta_h 4.588 #kJ/mol +# Enthalpy of formation: -714.862 kJ/mol + -analytic 37.13783E-1 00E+0 -23.96479E+1 00E+0 00E+0 + +Pd+2 + 2 SO4-2 = Pd(SO4)2-2 + log_k 4.17 #82HOG + -analytic 41.7E-1 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + Br- = PdBr+ + log_k 5.77 #72ELD + delta_h -30.145 #kJ/mol +# Enthalpy of formation: +38.334 kJ/mol + -analytic 48.88227E-2 00E+0 15.74583E+2 00E+0 00E+0 + +Pd+2 + 2 Br- = PdBr2 + log_k 10.06 #72ELD + delta_h -57.714 #kJ/mol +# Enthalpy of formation: -110.644 kJ/mol + -analytic -51.05877E-3 00E+0 30.14612E+2 00E+0 00E+0 + +Pd+2 + 3 Br- = PdBr3- + log_k 13.75 #72ELD + delta_h -92.39 #kJ/mol +# Enthalpy of formation: -266.730 kJ/mol + -analytic -24.36033E-1 00E+0 48.25866E+2 00E+0 00E+0 + +Pd+2 + 4 Br- = PdBr4-2 + log_k 15.11 #72ELD + delta_h -126.688 #kJ/mol +# Enthalpy of formation: -422.437 kJ/mol + -analytic -70.84785E-1 00E+0 66.17375E+2 00E+0 00E+0 + +Pd+2 + Cl- = PdCl+ + log_k 5 #12RAI/YUI + delta_h -23.954 #kJ/mol +# Enthalpy of formation: -1.145 kJ/mol + -analytic 80.34393E-2 00E+0 12.51205E+2 00E+0 00E+0 + +Pd+2 + 2 Cl- = PdCl2 + log_k 8.42 #12RAI/YUI + delta_h -48.037 #kJ/mol +# Enthalpy of formation: -192.307 kJ/mol + -analytic 42.78852E-4 00E+0 25.09147E+2 00E+0 00E+0 + +Pd+2 + 3 Cl- = PdCl3- + log_k 10.93 #12RAI/YUI + delta_h -77.749 #kJ/mol +# Enthalpy of formation: -389.099 kJ/mol + -analytic -26.9104E-1 00E+0 40.61113E+2 00E+0 00E+0 + +- H+ + Pd+2 + 3 Cl- + H2O = PdCl3(OH)-2 + log_k 2.42 #12RAI/YUI + -analytic 24.2E-1 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + 4 Cl- = PdCl4-2 + log_k 13.05 #12RAI/YUI + delta_h -120.18 #kJ/mol +# Enthalpy of formation: -598.610 kJ/mol + -analytic -80.04632E-1 00E+0 62.77439E+2 00E+0 00E+0 + +Pd+2 + I- = PdI+ + log_k 10.4 #89BAE/McK + delta_h -58.206 #kJ/mol +# Enthalpy of formation: +74.903 kJ/mol + -analytic 20.27465E-2 00E+0 30.40311E+2 00E+0 00E+0 + +Pd+2 + 2 I- = PdI2 + log_k 14.5 #97BOU + delta_h -83.425 #kJ/mol +# Enthalpy of formation: -7.096 kJ/mol + -analytic -11.54326E-2 00E+0 43.57591E+2 00E+0 00E+0 + +Pd+2 + 3 I- = PdI3- + log_k 18.6 #97BOU + delta_h -121.755 #kJ/mol +# Enthalpy of formation: -102.205 kJ/mol + -analytic -27.3056E-1 00E+0 63.59707E+2 00E+0 00E+0 + +Pd+2 + 4 I- = PdI4-2 + log_k 24.64 + delta_h -190.061 #kJ/mol +# Enthalpy of formation: -227.291 kJ/mol + -analytic -86.57258E-1 00E+0 99.27577E+2 00E+0 00E+0 + +- 2 H+ + H2(PO4)- = PO4-3 + log_k -19.56 #89COX/WAG + delta_h 18.2 #kJ/mol +# Enthalpy of formation: -1284.400 kJ/mol 89COX/WAG + -analytic -16.3715E+0 00E+0 -95.06522E+1 00E+0 00E+0 + +Pu+3 + Acetate- = Pu(Acetate)+2 + log_k 2.85 #69MOS + -analytic 28.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Acetate- = Pu(Acetate)+3 + log_k 5.93 #62SCH/NEB + -analytic 59.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 2 Acetate- = Pu(Acetate)2+ + log_k 5.06 #69MOS + -analytic 50.6E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 2 Acetate- = Pu(Acetate)2+2 + log_k 10.09 #62SCH/NEB + -analytic 10.09E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 3 Acetate- = Pu(Acetate)3 + log_k 6.57 #69MOS + -analytic 65.7E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + Cit-3 = Pu(Cit) + log_k 8.55 #Analogy with Am + -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 2 Cit-3 = Pu(Cit)2-3 + log_k 13.9 #Analogy with Am + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + CO3-2 = Pu(CO3)+ + log_k 7.64 #Estimated by correlation with An(III) in function of ionic radii + delta_h 14.742 #kJ/mol +# Enthalpy of formation: -1252.279 kJ/mol + -analytic 10.22269E+0 00E+0 -77.00283E+1 00E+0 00E+0 + +Pu+3 + 2 CO3-2 = Pu(CO3)2- + log_k 12.54 #Estimated by correlation with An(III) in function of ionic radii + -analytic 12.54E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 3 CO3-2 = Pu(CO3)3-3 + log_k 15.2 #Estimated by correlation with An(III) in function of ionic radii + -analytic 15.2E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 4 CO3-2 = Pu(CO3)4-4 + log_k 37 #03GUI/FAN + -analytic 37E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 5 CO3-2 = Pu(CO3)5-6 + log_k 35.65 #03GUI/FAN + -analytic 35.65E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Edta-4 = Pu(Edta) + log_k 31.8 #Recommended in 05HUM/AND + -analytic 31.8E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + Edta-4 = Pu(Edta)- + log_k 20.18 #05HUM/AND + delta_h -8.7 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2305.290 kJ/mol + -analytic 18.65583E+0 00E+0 45.44326E+1 00E+0 00E+0 + +Pu+3 + H2(PO4)- = Pu(H2PO4)+2 + log_k 2.2 #10RAI/MOO + -analytic 22E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + H+ + Cit-3 = Pu(HCit)+ + log_k 12.86 #Analogy with Am + -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 2 H+ + 2 Cit-3 = Pu(HCit)2- + log_k 23.52 #Analogy with Am + -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + H+ + Edta-4 = Pu(HEdta) + log_k 22.02 #05HUM/AND + -analytic 22.02E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - H+ + H2(PO4)- = Pu(HPO4)+ + log_k -1.81 #Estimated by correlation with An(III) in function of ionic radii + -analytic -18.1E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + 2 H2(PO4)- = Pu(HPO4)2- + log_k -5.45 #Estimated by correlation with An(III) in function of ionic radii + -analytic -54.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + NO3- = Pu(NO3)+2 + log_k 1.33 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + -analytic 13.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + NO3- = Pu(NO3)+3 + log_k 1.95 #01LEM/FUG + -analytic 19.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + Nta-3 = Pu(Nta) + log_k 13.1 #95AKR/BOU + -analytic 13.1E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Nta-3 = Pu(Nta)+ + log_k 25.72 #16BON/AUP + -analytic 25.72E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - H+ + H2O = Pu(OH)+2 + log_k -6.18 #20GRE/GAO + delta_h 30.753 #kJ/mol +# Enthalpy of formation: -846.866 kJ/mol + -analytic -79.23057E-2 00E+0 -16.06341E+2 00E+0 00E+0 + +Pu+4 - H+ + H2O = Pu(OH)+3 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 22.922 #kJ/mol +# Enthalpy of formation: -802.803 kJ/mol + -analytic 46.15762E-1 00E+0 -11.97299E+2 00E+0 00E+0 + +Pu+4 - 2 H+ + 2 CO3-2 + 2 H2O = Pu(OH)2(CO3)2-2 + log_k 18.21 #99RAI/HES1 + -analytic 18.21E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + HGlu- + 2 H2O = Pu(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + HIsa- + 2 H2O = Pu(OH)2(HIsa) + log_k -10.97 #18TAS/GAO + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + 2 H2O = Pu(OH)2+ + log_k -15.1 #Analogy with Am(III) + delta_h 89.712 #kJ/mol +# Enthalpy of formation: -1073.737 kJ/mol + -analytic 61.68677E-2 00E+0 -46.85984E+2 00E+0 00E+0 + +Pu+4 - 2 H+ + 2 H2O = Pu(OH)2+2 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 39.78 #kJ/mol +# Enthalpy of formation: -1071.775 kJ/mol + -analytic 75.69157E-1 00E+0 -20.77854E+2 00E+0 00E+0 + +Pu+4 - 2 H+ + Edta-4 + 2 H2O = Pu(OH)2Edta-2 + log_k 18.02 #21DIB/TAS + -analytic 18.02E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 3 H+ + 3 H2O = Pu(OH)3 + log_k -26.2 #20GRE/GAO + delta_h 151.892 #kJ/mol +# Enthalpy of formation: -1297.387 kJ/mol + -analytic 41.03361E-2 00E+0 -79.33872E+2 00E+0 00E+0 + +Pu+4 - 3 H+ + HGlu- + 3 H2O = Pu(OH)3(HGlu) + log_k 4.75 #06GAO/GRI + -analytic 47.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 3 H+ + 3 H2O = Pu(OH)3+ + log_k -2.3 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 64.376 #kJ/mol +# Enthalpy of formation: -1333.008 kJ/mol + -analytic 89.78191E-1 00E+0 -33.62593E+2 00E+0 00E+0 + +Pu+4 - 3 H+ + Edta-4 + 3 H2O = Pu(OH)3Edta-3 + log_k 8.5 #21DIB/TAS + -analytic 85E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 4 H+ + 4 H2O = Pu(OH)4 + log_k -8.5 #03GUI/FAN + delta_h 98.586 #kJ/mol +# Enthalpy of formation: -1584.627 kJ/mol + -analytic 87.71526E-1 00E+0 -51.49505E+2 00E+0 00E+0 + +Pu+4 - 4 H+ + HGlu- + 4 H2O = Pu(OH)4(HGlu)- + log_k -2.7 #06GAO/GRI + -analytic -27E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 4 H+ + 2 HGlu- + 4 H2O = Pu(OH)4(HGlu)2-2 + log_k -2.83 #Analogy with An(IV)-ISA + -analytic -28.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 4 H+ + HIsa- + 4 H2O = Pu(OH)4(HIsa)- + log_k -5.03 #18TAS/GAO & TAS/GAO1 + -analytic -50.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 4 H+ + 2 HIsa- + 4 H2O = Pu(OH)4(HIsa)2-2 + log_k -2.83 #23ROD/COL + -analytic -28.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 5 H+ + HGlu- + 5 H2O = Pu(OH)5(HGlu)-2 + log_k -16.92 #Analogy with An(IV)-ISA + -analytic -16.92E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 5 H+ + HIsa- + 5 H2O = Pu(OH)5(HIsa)-2 + log_k -16.92 #18TAS/GAO & 18TAS/GAO1 + -analytic -16.92E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - H+ + Edta-4 + H2O = Pu(OH)Edta- + log_k 23 #21DIB/TAS + -analytic 23E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + Ox-2 = Pu(Ox)+ + log_k 6.49 #12GRI/GAR2 + -analytic 64.9E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Ox-2 = Pu(Ox)+2 + log_k 11.4 #05HUM/AND + -analytic 11.4E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 2 Ox-2 = Pu(Ox)2 + log_k 20.6 #05HUM/AND + -analytic 20.6E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 2 Ox-2 = Pu(Ox)2- + log_k 10.62 #12GRI/GAR2 + -analytic 10.62E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 3 Ox-2 = Pu(Ox)3-2 + log_k 25.69 #05HUM/AND + -analytic 25.69E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 3 Ox-2 = Pu(Ox)3-3 + log_k 13.22 #12GRI/GAR2 + -analytic 13.22E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + H2(PO4)- = Pu(PO4) + log_k -7.91 #Estimated by correlation with An(III) in function of ionic radii + -analytic -79.1E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 4 H+ + 2 H2(PO4)- = Pu(PO4)2-3 + log_k -19.71 #Estimated by correlation with An(III) in function of ionic radii + -analytic -19.71E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + SO4-2 = Pu(SO4)+ + log_k 3.91 #01LEM/FUG + delta_h 17.24 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1483.890 kJ/mol + -analytic 69.30318E-1 00E+0 -90.05079E+1 00E+0 00E+0 + +Pu+4 + SO4-2 = Pu(SO4)+2 + log_k 6.89 #01LEM/FUG + delta_h 13.754 #kJ/mol +# Enthalpy of formation: -1435.481 kJ/mol + -analytic 92.99597E-1 00E+0 -71.84215E+1 00E+0 00E+0 + +Pu+4 + 2 SO4-2 = Pu(SO4)2 + log_k 11.14 #01LEM/FUG + delta_h 43.907 #kJ/mol +# Enthalpy of formation: -2314.667 kJ/mol + -analytic 18.83218E+0 00E+0 -22.93422E+2 00E+0 00E+0 + +Pu+3 + 2 SO4-2 = Pu(SO4)2- + log_k 5.7 #01LEM/FUG + delta_h 11.88 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2398.590 kJ/mol + -analytic 77.81287E-1 00E+0 -62.05356E+1 00E+0 00E+0 + +Pu+4 + Br- = PuBr+3 + log_k 1.6 #01LEM/FUG + -analytic 16E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Cl- = PuCl+3 + log_k 1.8 #01LEM/FUG + delta_h 19.82 #kJ/mol +# Enthalpy of formation: -687.155 kJ/mol + -analytic 52.72315E-1 00E+0 -10.35271E+2 00E+0 00E+0 + +Pu+4 + F- = PuF+3 + log_k 8.84 #01LEM/FUG + delta_h 9.1 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -866.145 kJ/mol + -analytic 10.43425E+0 00E+0 -47.53261E+1 00E+0 00E+0 + +Pu+4 + 2 F- = PuF2+2 + log_k 15.7 #01LEM/FUG + delta_h 11 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1199.595 kJ/mol + -analytic 17.62712E+0 00E+0 -57.457E+1 00E+0 00E+0 + +Pu+4 + 3 F- = PuF3+ + log_k 20.11 #01LEM/FUG + -analytic 20.11E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + H+ + H2(PO4)- = PuH3PO4+4 + log_k 4.54 #01LEM/FUG + -analytic 45.4E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + I- = PuI+2 + log_k 1.1 #01LEM/FUG + -analytic 11E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + I- = PuI+3 + log_k 1.62 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + -analytic 16.2E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + Acetate- = PuO2(Acetate)+ + log_k 2.87 #11RIC/GRI + -analytic 28.7E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 2 Acetate- = PuO2(Acetate)2 + log_k 4.77 #11RIC/GRI + -analytic 47.7E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 3 Acetate- = PuO2(Acetate)3- + log_k 6.19 #11RIC/GRI + -analytic 61.9E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + CO3-2 = PuO2(CO3) + log_k 9.5 #03GUI/FAN + -analytic 95E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+ + CO3-2 = PuO2(CO3)- + log_k 5.03 #20GRE/GAO + -analytic 50.3E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 2 CO3-2 = PuO2(CO3)2-2 + log_k 14.7 #03GUI/FAN + delta_h -27 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -2199.496 kJ/mol + -analytic 99.69803E-1 00E+0 14.10308E+2 00E+0 00E+0 + +PuO2+ + 2 CO3-2 = PuO2(CO3)2-3 + log_k 6.34 #20GRE/GAO + -analytic 63.4E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 3 CO3-2 = PuO2(CO3)3-4 + log_k 18 #03GUI/FAN + delta_h -38.6 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -2886.326 kJ/mol + -analytic 11.23757E+0 00E+0 20.16218E+2 00E+0 00E+0 + +PuO2+ + 3 CO3-2 = PuO2(CO3)3-5 + log_k 5.61 #20GRE/GAO + -analytic 56.1E-1 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 + PuO2+2 + 6 CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k 53.48 #20GRE/GAO + -analytic 53.48E+0 00E+0 00E+0 00E+0 00E+0 + +PuO2+ - H+ + H2(PO4)- = PuO2(HPO4)- + log_k -4.86 #NEA Guidelines in 01LEM/FUG + -analytic -48.6E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+ + Nta-3 = PuO2(Nta)-2 + log_k 7.5 #95AKR/BOU + -analytic 75E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 - H+ + H2O = PuO2(OH)+ + log_k -5.5 #01LEM/FUG + delta_h 28 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1079.866 kJ/mol + -analytic -59.46106E-2 00E+0 -14.62542E+2 00E+0 00E+0 + +PuO2+2 - 2 H+ + 2 H2O = PuO2(OH)2 + log_k -13.2 #01LEM/FUG + -analytic -13.2E+0 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 - 3 H+ + 3 H2O = PuO2(OH)3- + log_k -24 #20GRE/GAO + -analytic -24E+0 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 - H+ + H4(SiO4) = PuO2(OSi(OH)3)+ + log_k -3.64 #03YUS/FED + -analytic -36.4E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + Ox-2 = PuO2(Ox) + log_k 7 #95AKR/BOU + -analytic 70E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 2 Ox-2 = PuO2(Ox)2-2 + log_k 10.5 #73POR/DEP in 95AKR/BOU + -analytic 10.5E+0 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + Phthalat-2 = PuO2(Phthalat) + log_k 5.76 #11GRI/COL3 + -analytic 57.6E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + SO4-2 = PuO2(SO4) + log_k 3.38 #01LEM/FUG + delta_h 16.1 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1715.276 kJ/mol + -analytic 62.00599E-1 00E+0 -84.09616E+1 00E+0 00E+0 + +PuO2+ + SO4-2 = PuO2(SO4)- + log_k 1.26 #20GRE/GAO + -analytic 12.6E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 2 SO4-2 = PuO2(SO4)2-2 + log_k 4.4 #01LEM/FUG + delta_h 43 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2597.716 kJ/mol + -analytic 11.93328E+0 00E+0 -22.46046E+2 00E+0 00E+0 + +PuO2+2 + Cl- = PuO2Cl+ + log_k 0.23 #03GUI/FAN + delta_h 4.187 #kJ/mol +# Enthalpy of formation: -984.929 kJ/mol + -analytic 96.35309E-2 00E+0 -21.87022E+1 00E+0 00E+0 + +PuO2+2 + 2 Cl- = PuO2Cl2 + log_k -1.15 #03GUI/FAN + -analytic -11.5E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+ + F- = PuO2F + log_k 1.2 #In analogy to NpO2)F + -analytic 12E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + F- = PuO2F+ + log_k 4.56 #01LEM/FUG + delta_h -3.654 #kJ/mol +# Enthalpy of formation: -1161.039 kJ/mol + -analytic 39.19847E-1 00E+0 19.08617E+1 00E+0 00E+0 + +PuO2+2 + 2 F- = PuO2F2 + log_k 7.25 #01LEM/FUG + delta_h 1.206 #kJ/mol +# Enthalpy of formation: -1491.529 kJ/mol + -analytic 74.61282E-1 00E+0 -62.99377E+0 00E+0 00E+0 + +PuO2+2 + 3 F- = PuO2F3- + log_k 9.59 #85SAW/CHA + delta_h 2.399 #kJ/mol +# Enthalpy of formation: -1825.686 kJ/mol + -analytic 10.01029E+0 00E+0 -12.53085E+1 00E+0 00E+0 + +PuO2+2 + NO3- = PuO2NO3+ + log_k 0.1 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + -analytic 10E-2 00E+0 00E+0 00E+0 00E+0 + +PuO2+ - H+ + H2O = PuO2OH + log_k -11.3 #01LEM/FUG + delta_h 71.826 #kJ/mol +# Enthalpy of formation: -1124.131 kJ/mol + -analytic 12.83375E-1 00E+0 -37.51733E+2 00E+0 00E+0 + +Ra+2 + CO3-2 = Ra(CO3) + log_k 2.5 #99SCH + delta_h 4.496 #kJ/mol +# Enthalpy of formation: -1198.760 kJ/mol + -analytic 32.87665E-1 00E+0 -23.48424E+1 00E+0 00E+0 + +H+ + Ra+2 + CO3-2 = Ra(HCO3)+ + log_k 10.92 #02ILE/TWE; Uncertainty to include available data. + -analytic 10.92E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Ra+2 + H2O = Ra(OH)+ + log_k -13.49 + delta_h 60.417 #kJ/mol 85LAN/RIE +# Enthalpy of formation: -753.438 kJ/mol + -analytic -29.05396E-1 00E+0 -31.558E+2 00E+0 00E+0 + +- 2 H+ + Ra+2 + 2 H2O = Ra(OH)2 + log_k -28.07 + delta_h 112.197 #kJ/mol +# Enthalpy of formation: -987.488 kJ/mol + -analytic -84.13929E-1 00E+0 -58.60457E+2 00E+0 00E+0 + +Ra+2 + SO4-2 = Ra(SO4) + log_k 2.76 + delta_h 5.472 #kJ/mol +# Enthalpy of formation: -1431.892 kJ/mol + -analytic 37.18653E-1 00E+0 -28.58225E+1 00E+0 00E+0 + +Ra+2 + Cl- = RaCl+ + log_k -0.1 #85LAN/RIE; Uncertainty to include available data. + delta_h 2.479 #kJ/mol +# Enthalpy of formation: -692.626 kJ/mol + -analytic 33.43022E-2 00E+0 -12.94872E+1 00E+0 00E+0 + +Ra+2 + 2 Cl- = RaCl2 + log_k -0.1 + delta_h 0.495 #kJ/mol +# Enthalpy of formation: -861.689 kJ/mol + -analytic -13.27972E-3 00E+0 -25.85565E+0 00E+0 00E+0 + +Ra+2 + F- = RaF+ + log_k 0.48 #87BRO/WAN + -analytic 48E-2 00E+0 00E+0 00E+0 00E+0 + +Br- + Rb+ = RbBr + log_k -1.24 + delta_h 13.836 #kJ/mol +# Enthalpy of formation: -358.694 kJ/mol 97SVE/SHO + -analytic 11.83963E-1 00E+0 -72.27046E+1 00E+0 00E+0 + +Cl- + Rb+ = RbCl + log_k -1.01 + delta_h 13.189 #kJ/mol +# Enthalpy of formation: -405.011 kJ/mol 97SVE/SHO + -analytic 13.00614E-1 00E+0 -68.89094E+1 00E+0 00E+0 + +F- + Rb+ = RbF + log_k 0.94 + delta_h 1.923 #kJ/mol +# Enthalpy of formation: -584.547 kJ/mol 97SVE/SHO + -analytic 12.76895E-1 00E+0 -10.04453E+1 00E+0 00E+0 + +I- + Rb+ = RbI + log_k -0.84 + delta_h 6.987 #kJ/mol +# Enthalpy of formation: -300.913 kJ/mol 97SVE/SHO + -analytic 38.40699E-2 00E+0 -36.49564E+1 00E+0 00E+0 + +- H+ + Rb+ + H2O = RbOH + log_k -14.26 + delta_h 64.158 #kJ/mol +# Enthalpy of formation: -472.792 kJ/mol 97SHO/SAS2 + -analytic -30.20001E-1 00E+0 -33.51206E+2 00E+0 00E+0 + +- H+ + HS- = S-2 + log_k -17.1 #04CHI + delta_h 73.278 #kJ/mol +# Enthalpy of formation: +56.978 kJ/mol + -analytic -42.62245E-1 00E+0 -38.27577E+2 00E+0 00E+0 + +- 2 H+ - 2 e- + 2 HS- = S2-2 +# DLP: This species will be in the S(-2) mole balance + log_k -10.54 + delta_h 67.64 #kJ/mol +# Enthalpy of formation: +35.040 kJ/mol 04CHI + -analytic 13.10019E-1 00E+0 -35.33083E+2 00E+0 00E+0 + +2 H+ + 2 SO3-2 - H2O = S2O5-2 +# DLP: This species will be in the S(4) mole balance + log_k 12.85 #85GOL/PAR + delta_h 2.606 #kJ/mol +# Enthalpy of formation: -973.684 kJ/mol + -analytic 13.30655E+0 00E+0 -13.61209E+1 00E+0 00E+0 + +- 2 e- + 2 SO4-2 = S2O8-2 +# DLP: This species will be in the S(6) mole balance + log_k -65.38 + delta_h 473.98 #kJ/mol +# Enthalpy of formation: -1344.700 kJ/mol 82WAG/EVA + -analytic 17.65773E+0 00E+0 -24.7577E+3 00E+0 00E+0 + +- 3 H+ - 4 e- + 3 HS- = S3-2 +# DLP: This species will be in the S(-2) mole balance + log_k -6.51 + delta_h 74.84 #kJ/mol +# Enthalpy of formation: +25.940 kJ/mol 74NAU/RYZ + -analytic 66.01405E-1 00E+0 -39.09165E+2 00E+0 00E+0 + +6 H+ + 2 e- + 3 SO3-2 - 3 H2O = S3O6-2 +# DLP: This species will be in the S(4) mole balance + log_k 36.82 + delta_h -131.646 #kJ/mol +# Enthalpy of formation: -1167.336 kJ/mol 04CHI + -analytic 13.75661E+0 00E+0 68.76349E+2 00E+0 00E+0 + +- 4 H+ - 6 e- + 4 HS- = S4-2 +# DLP: This species will be in the S(-2) mole balance + log_k -3.58 + delta_h 88.21 #kJ/mol +# Enthalpy of formation: +23.010 kJ/mol 74NAU/RYZ + -analytic 11.87373E+0 00E+0 -46.07529E+2 00E+0 00E+0 + +12 H+ + 6 e- + 4 SO3-2 - 6 H2O = S4O6-2 + log_k 90.8 + delta_h -414.978 #kJ/mol +# Enthalpy of formation: -1224.238 kJ/mol 04CHI + -analytic 18.09898E+0 00E+0 21.67581E+3 00E+0 00E+0 + +- 5 H+ - 8 e- + 5 HS- = S5-2 +# DLP: This species will be in the S(-2) mole balance + log_k -0.87 + delta_h 102.84 #kJ/mol +# Enthalpy of formation: +21.340 kJ/mol 74NAU/RYZ + -analytic 17.14679E+0 00E+0 -53.71707E+2 00E+0 00E+0 + +18 H+ + 10 e- + 5 SO3-2 - 9 H2O = S5O6-2 +# DLP: This species will be in the S(4) mole balance + log_k 115.39 + delta_h -592.874 #kJ/mol +# Enthalpy of formation: -1175.704 kJ/mol 04CHI + -analytic 11.52293E+0 00E+0 30.96797E+3 00E+0 00E+0 + +2 H+ + Sb(OH)3 - 2 H2O = Sb(OH)+2 + log_k 0.74 #99LOT/OCH + -analytic 74E-2 00E+0 00E+0 00E+0 00E+0 + +H+ + Sb(OH)3 - H2O = Sb(OH)2+ + log_k 1.33 #77ANT/NEV and others recalculated + -analytic 13.3E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + Sb(OH)3 + H2O = Sb(OH)4- + log_k -11.82 #52GAY/GAR recalculated + -analytic -11.82E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + Sb(OH)5 - H2O = Sb(OH)4+ + log_k -3.26 #57PIT/POU in 99LOT/OCH + -analytic -32.6E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + Sb(OH)5 + H2O = Sb(OH)6- + log_k -2.72 #63LEF/MAR in 76BAE/MES + -analytic -27.2E-1 00E+0 00E+0 00E+0 00E+0 + +3 H+ + Sb(OH)3 - 3 H2O = Sb+3 + log_k -0.73 #99LOT/OCH + -analytic -73E-2 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + 12 Sb(OH)5 + 4 H2O = Sb12(OH)64-4 + log_k 20.34 #63LEF/MAR in 76BAE/MES + -analytic 20.34E+0 00E+0 00E+0 00E+0 00E+0 + +- 5 H+ + 12 Sb(OH)5 + 5 H2O = Sb12(OH)65-5 + log_k 16.72 #63LEF/MAR in 76BAE/MES + -analytic 16.72E+0 00E+0 00E+0 00E+0 00E+0 + +- 6 H+ + 12 Sb(OH)5 + 6 H2O = Sb12(OH)66-6 + log_k 11.89 #63LEF/MAR in 76BAE/MES + -analytic 11.89E+0 00E+0 00E+0 00E+0 00E+0 + +- 7 H+ + 12 Sb(OH)5 + 7 H2O = Sb12(OH)67-7 + log_k 6.07 #63LEF/MAR in 76BAE/MES + -analytic 60.7E-1 00E+0 00E+0 00E+0 00E+0 + +4 H+ + 4 HS- + 2 Sb(OH)3 - 6 H2O = Sb2H2S4 + log_k 57.81 #88KRU + -analytic 57.81E+0 00E+0 00E+0 00E+0 00E+0 + +3 H+ + 4 HS- + 2 Sb(OH)3 - 6 H2O = Sb2HS4- + log_k 52.9 #88KRU + -analytic 52.9E+0 00E+0 00E+0 00E+0 00E+0 + +2 H+ + 4 HS- + 2 Sb(OH)3 - 6 H2O = Sb2S4-2 + log_k 43.38 #88KRU + -analytic 43.38E+0 00E+0 00E+0 00E+0 00E+0 + +3 H+ + Cl- + Sb(OH)3 - 3 H2O = SbCl+2 + log_k 2.8 #70BON/WAU and others recalculated + -analytic 28E-1 00E+0 00E+0 00E+0 00E+0 + +3 H+ + 2 Cl- + Sb(OH)3 - 3 H2O = SbCl2+ + log_k 3.27 #70BON/WAU and others recalculated + -analytic 32.7E-1 00E+0 00E+0 00E+0 00E+0 + +3 H+ + F- + Sb(OH)3 - 3 H2O = SbF+2 + log_k 6.37 #70BON recalculated + -analytic 63.7E-1 00E+0 00E+0 00E+0 00E+0 + +3 H+ + 2 F- + Sb(OH)3 - 3 H2O = SbF2+ + log_k 12.42 #70BON recalculated + -analytic 12.42E+0 00E+0 00E+0 00E+0 00E+0 + +3 H+ + 3 F- + Sb(OH)3 - 3 H2O = SbF3 + log_k 18.2 #70BON recalculated + -analytic 18.2E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + HSe- = Se-2 + log_k -14.91 + -analytic -14.91E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ - 2 e- + 2 HSe- = Se2-2 +# DLP: This species will be in the Se(-2) mole balance + log_k -4.5 #05OLI/NOL + -analytic -45E-1 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ - 4 e- + 3 HSe- = Se3-2 +# DLP: This species will be in the Se(-2) mole balance + log_k 5.24 #05OLI/NOL + -analytic 52.4E-1 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ - 6 e- + 4 HSe- = Se4-2 +# DLP: This species will be in the Se(-2) mole balance + log_k 13.38 #05OLI/NOL + -analytic 13.38E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + 2 H4(SiO4) - H2O = Si2O2(OH)5- + log_k -8.5 #01FEL/CHO + -analytic -85E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 2 H4(SiO4) - H2O = Si2O3(OH)4-2 + log_k -19.4 #01FEL/CHO + -analytic -19.4E+0 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 H4(SiO4) - 2 H2O = Si3O5(OH)5-3 + log_k -29.4 #01FEL/CHO + -analytic -29.4E+0 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 H4(SiO4) - 3 H2O = Si3O6(OH)3-3 + log_k -29.3 #01FEL/CHO + -analytic -29.3E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 4 H4(SiO4) - 4 H2O = Si4O6(OH)6-2 + log_k -15.6 #01FEL/CHO + -analytic -15.6E+0 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + 4 H4(SiO4) - 3 H2O = Si4O7(OH)6-4 + log_k -39.1 #01FEL/CHO + -analytic -39.1E+0 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + 4 H4(SiO4) - 4 H2O = Si4O8(OH)4-4 + log_k -39.2 #01FEL/CHO + -analytic -39.2E+0 00E+0 00E+0 00E+0 00E+0 + +- 6 H+ + 6 H4(SiO4) - 9 H2O = Si6O15-6 + log_k -61.8 #01FEL/CHO + -analytic -61.8E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + CO3-2 = Sm(CO3)+ + log_k 7.8 #95SPA/BRU + delta_h 23.851 #kJ/mol +# Enthalpy of formation: -1342.577 kJ/mol + -analytic 11.97852E+0 00E+0 -12.45824E+2 00E+0 00E+0 + +Sm+3 + 2 CO3-2 = Sm(CO3)2- + log_k 12.8 #95SPA/BRU + -analytic 12.8E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + 3 CO3-2 = Sm(CO3)3-3 + log_k 14.8 #05VER/VIT2 + -analytic 14.8E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + H2(PO4)- = Sm(H2PO4)+2 + log_k 2.35 #95SPA/BRU + -analytic 23.5E-1 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + H+ + CO3-2 = Sm(HCO3)+2 + log_k 12.43 #95SPA/BRU + -analytic 12.43E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 - H+ + H2(PO4)- = Sm(HPO4)+ + log_k -1.61 #95SPA/BRU + -analytic -16.1E-1 00E+0 00E+0 00E+0 00E+0 + +Sm+3 - 2 H+ + 2 H2(PO4)- = Sm(HPO4)2- + log_k -5.02 #95SPA/BRU + -analytic -50.2E-1 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + NO3- = Sm(NO3)+2 + log_k 0.9 #95SPA/BRU + -analytic 90E-2 00E+0 00E+0 00E+0 00E+0 + +Sm+3 - H+ + H2O = Sm(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 48.805 #kJ/mol +# Enthalpy of formation: -928.223 kJ/mol + -analytic 65.0269E-2 00E+0 -25.49263E+2 00E+0 00E+0 + +Sm+3 - 2 H+ + 2 H2O = Sm(OH)2+ + log_k -15.7 #07NEC/ALT2 + delta_h 101.371 #kJ/mol +# Enthalpy of formation: -1161.487 kJ/mol + -analytic 20.59437E-1 00E+0 -52.94976E+2 00E+0 00E+0 + +Sm+3 - 3 H+ + 3 H2O = Sm(OH)3 + log_k -26.2 #07NEC/ALT2 + delta_h 160.126 #kJ/mol +# Enthalpy of formation: -1388.562 kJ/mol + -analytic 18.52871E-1 00E+0 -83.63963E+2 00E+0 00E+0 + +Sm+3 - 4 H+ + 4 H2O = Sm(OH)4- + log_k -40.7 #07NEC/ALT2 + delta_h 232.448 #kJ/mol +# Enthalpy of formation: -1602.069 kJ/mol + -analytic 23.14152E-3 00E+0 -12.1416E+3 00E+0 00E+0 + +Sm+3 - 2 H+ + H2(PO4)- = Sm(PO4) + log_k -7.46 #95SPA/BRU + -analytic -74.6E-1 00E+0 00E+0 00E+0 00E+0 + +Sm+3 - 4 H+ + 2 H2(PO4)- = Sm(PO4)2-3 + log_k -18.72 #95SPA/BRU + -analytic -18.72E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + SO4-2 = Sm(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 16.584 #kJ/mol +# Enthalpy of formation: -1583.954 kJ/mol + -analytic 64.05392E-1 00E+0 -86.62426E+1 00E+0 00E+0 + +Sm+3 + 2 SO4-2 = Sm(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 24.918 #kJ/mol +# Enthalpy of formation: -2484.959 kJ/mol + -analytic 95.65446E-1 00E+0 -13.01558E+2 00E+0 00E+0 + +Sm+3 + Br- = SmBr+2 + log_k 0.23 #96FAL/REA + delta_h -1.358 #kJ/mol +# Enthalpy of formation: -813.965 kJ/mol + -analytic -79.11387E-4 00E+0 70.93328E+0 00E+0 00E+0 + +Sm+3 + Cl- = SmCl+2 + log_k 0.72 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 3.583 #kJ/mol +# Enthalpy of formation: -854.695 kJ/mol + -analytic 13.47715E-1 00E+0 -18.71531E+1 00E+0 00E+0 + +Sm+3 + F- = SmF+2 + log_k 4.21 #07LUO/BYR + delta_h 7.97 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1018.578 kJ/mol + -analytic 56.06284E-1 00E+0 -41.63021E+1 00E+0 00E+0 + +Sm+3 + 2 F- = SmF2+ + log_k 6.43 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.85 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1343.048 kJ/mol + -analytic 97.32378E-1 00E+0 -98.46041E+1 00E+0 00E+0 + +Sm+3 - H+ + H4(SiO4) = SmSiO(OH)3+2 + log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1 + -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Cit-3 = Sn(Cit)- + log_k 8.7 #95AKR/BOU + -analytic 87E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 Cit-3 = Sn(Cit)2-4 + log_k 11.9 #95AKR/BOU + -analytic 11.9E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Edta-4 = Sn(Edta)-2 + log_k 24.6 #95AKR/BOU + -analytic 24.6E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 H+ + Edta-4 = Sn(H2Edta) + log_k 24.3 #95AKR/BOU + -analytic 24.3E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + H+ + Edta-4 = Sn(HEdta)- + log_k 23.4 #95AKR/BOU + -analytic 23.4E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Nta-3 = Sn(Nta)- + log_k 13.4 #95AKR/BOU + -analytic 13.4E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 - H+ + H2O = Sn(OH)+ + log_k -3.53 #12GAM/GAJ + delta_h 18.611 #kJ/mol +# Enthalpy of formation: -276.835 kJ/mol + -analytic -26.94928E-2 00E+0 -97.21202E+1 00E+0 00E+0 + +Sn+2 - 2 H+ + 2 H2O = Sn(OH)2 + log_k -7.68 #12GAM/GAJ + delta_h 40.762 #kJ/mol +# Enthalpy of formation: -540.515 kJ/mol + -analytic -53.88041E-2 00E+0 -21.29148E+2 00E+0 00E+0 + +Sn+2 - 3 H+ + 3 H2O = Sn(OH)3- + log_k -16.43 + delta_h 89.189 #kJ/mol +# Enthalpy of formation: -777.917 kJ/mol + -analytic -80.47579E-2 00E+0 -46.58666E+2 00E+0 00E+0 + +Sn+4 - 4 H+ + 4 H2O = Sn(OH)4 + log_k 7.54 + delta_h -49.205 #kJ/mol +# Enthalpy of formation: -1224.035 kJ/mol + -analytic -10.80346E-1 00E+0 25.70156E+2 00E+0 00E+0 + +Sn+4 - 5 H+ + 5 H2O = Sn(OH)5- + log_k -1.06 + -analytic -10.6E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+4 - 6 H+ + 6 H2O = Sn(OH)6-2 + log_k -11.13 + -analytic -11.13E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 - H+ + Cl- + H2O = Sn(OH)Cl + log_k -3.1 #52VAN/RHO recalculated in 02HUM/BER + -analytic -31E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Ox-2 = Sn(Ox) + log_k 6.5 #95AKR/BOU + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 Ox-2 = Sn(Ox)2-2 + log_k 12.9 #95AKR/BOU + -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 3 Ox-2 = Sn(Ox)3-4 + log_k 17.1 #95AKR/BOU + -analytic 17.1E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + SO4-2 = Sn(SO4) + log_k 3.43 #12GAM/GAJ + delta_h 16.9 #kJ/mol Suggested but not selected in 12GAM/GAJ +# Enthalpy of formation: -902.057 kJ/mol + -analytic 63.90753E-1 00E+0 -88.27485E+1 00E+0 00E+0 + +3 Sn+2 - 4 H+ + 4 H2O = Sn3(OH)4+2 + log_k -5.6 #12GAM/GAJ + -analytic -56E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Br- = SnBr+ + log_k 1.33 #12GAM/GAJ + -analytic 13.3E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 Br- = SnBr2 + log_k 1.97 #12GAM/GAJ + -analytic 19.7E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 3 Br- = SnBr3- + log_k 1.93 #12GAM/GAJ + -analytic 19.3E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Cl- = SnCl+ + log_k 1.52 #12GAM/GAJ + delta_h 12.7 #kJ/mol 12GAM/GAJ +# Enthalpy of formation: -163.997 kJ/mol + -analytic 37.44944E-1 00E+0 -66.33672E+1 00E+0 00E+0 + +Sn+2 + 2 Cl- = SnCl2 + log_k 2.17 #12GAM/GAJ + delta_h 19.7 #kJ/mol 12GAM/GAJ +# Enthalpy of formation: -324.077 kJ/mol + -analytic 56.21292E-1 00E+0 -10.29003E+2 00E+0 00E+0 + +Sn+2 + 3 Cl- = SnCl3- + log_k 2.13 #12GAM/GAJ + -analytic 21.3E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 4 Cl- = SnCl4-2 + log_k 2.03 #12GAM/GAJ + -analytic 20.3E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + F- = SnF+ + log_k 5.25 #12GAM/GAJ + delta_h -9.58 #kJ/mol +# Enthalpy of formation: -354.546 kJ/mol + -analytic 35.71656E-1 00E+0 50.03983E+1 00E+0 00E+0 + +Sn+2 + 2 F- = SnF2 + log_k 8.89 #12GAM/GAJ + delta_h -9.969 #kJ/mol +# Enthalpy of formation: -690.285 kJ/mol + -analytic 71.43506E-1 00E+0 52.07171E+1 00E+0 00E+0 + +Sn+2 + 3 F- = SnF3- + log_k 11.5 #12GAM/GAJ + delta_h -4.479 #kJ/mol +# Enthalpy of formation: -1020.145 kJ/mol + -analytic 10.71531E+0 00E+0 23.39545E+1 00E+0 00E+0 + +Sn+2 - H+ + H2(PO4)- = SnHPO4 + log_k 2.29 #00CIA/IUL + -analytic 22.9E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + I- = SnI+ + log_k 1.74 #68HAI/JOH1 recalculated + -analytic 17.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 I- = SnI2 + log_k 2.69 #68HAI/JOH1 recalculated + -analytic 26.9E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 - 2 H+ + H2(PO4)- = SnPO4- + log_k -1.56 #00CIA/IUL + -analytic -15.6E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + SO3-2 - H2O = SO2 + log_k 9.03 + delta_h 21.45 #kJ/mol +# Enthalpy of formation: -323.780 kJ/mol 85GOL/PAR + -analytic 12.78788E+0 00E+0 -11.20412E+2 00E+0 00E+0 + +Sr+2 + Cit-3 = Sr(Cit)- + log_k 4.24 #95AKR/BOU + -analytic 42.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 - H+ + 2 Cit-3 + H2O = Sr(Cit)2(OH)-5 + log_k -1.78 #95AKR/BOU + -analytic -17.8E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 Cit-3 = Sr(Cit)2-4 + log_k 4.84 #95AKR/BOU + -analytic 48.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + CO3-2 = Sr(CO3) + log_k 2.81 #84BUS/PLU + delta_h 21.796 #kJ/mol +# Enthalpy of formation: -1204.335 kJ/mol + -analytic 66.28495E-1 00E+0 -11.38484E+2 00E+0 00E+0 + +Sr+2 + Edta-4 = Sr(Edta)-2 + log_k 10.3 #95AKR/BOU + -analytic 10.3E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 H+ + Cit-3 = Sr(H2Cit)+ + log_k 12.46 #95AKR/BOU + -analytic 12.46E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + H2(PO4)- = Sr(H2PO4)+ + log_k 0.83 #97MAR/SMI; Uncertainty to include available data. + -analytic 83E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + H+ + Cit-3 = Sr(HCit) + log_k 9 #95AKR/BOU + -analytic 90E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + H+ + CO3-2 = Sr(HCO3)+ + log_k 11.51 #84BUS/PLUS + delta_h 10.597 #kJ/mol +# Enthalpy of formation: -1215.533 kJ/mol + -analytic 13.36651E+0 00E+0 -55.35199E+1 00E+0 00E+0 + +Sr+2 + H+ + Edta-4 = Sr(HEdta)- + log_k 14.7 #95AKR/BOU + -analytic 14.7E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + H+ + Ox-2 = Sr(HOx)+ + log_k 5.8 #95AKR/BOU + -analytic 58E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 H+ + 2 Ox-2 = Sr(HOx)2 + log_k 10.8 #95AKR/BOU + -analytic 10.8E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 - H+ + H2(PO4)- = Sr(HPO4) + log_k -4.7 #97MAR/SMI; Uncertainty to include available data. + -analytic -47E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + IO3- = Sr(IO3)+ + log_k 0.33 #estimation NEA87 01/02/95 + -analytic 33E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 IO3- = Sr(IO3)2 + log_k -0.55 #estimation NEA87 01/02/95 + -analytic -55E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + NH3 = Sr(NH3)+2 + log_k -0.55 #estimation NEA87 08/02/95 + -analytic -55E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + NO3- = Sr(NO3)+ + log_k 0.6 #96FAL/REA + -analytic 60E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 NO3- = Sr(NO3)2 + log_k 0.31 #96FAL/REA + -analytic 31E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + Nta-3 = Sr(Nta)- + log_k 6.25 #95AKR/BOU + -analytic 62.5E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 - H+ + H2O = Sr(OH)+ + log_k -13.29 #76BAE/MES + delta_h 82.608 #kJ/mol +# Enthalpy of formation: -754.122 kJ/mol + -analytic 11.823E-1 00E+0 -43.14916E+2 00E+0 00E+0 + +Sr+2 + Ox-2 = Sr(Ox) + log_k 2.54 #95AKR/BOU + -analytic 25.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 Ox-2 = Sr(Ox)2-2 + log_k 3 #95AKR/BOU + -analytic 30E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 - 2 H+ + H2(PO4)- = Sr(PO4)- + log_k -13.56 #96BOU1 + -analytic -13.56E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + Pyrophos-4 = Sr(Pyrophos)-2 + log_k 5.4 #76SMI/MAR + -analytic 54E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + S2O3-2 = Sr(S2O3) + log_k 2.04 #76SMI/MAR + -analytic 20.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + SO4-2 = Sr(SO4) + log_k 2.3 #06BLA/IGN + delta_h 7.029 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -1453.211 kJ/mol + -analytic 35.31428E-1 00E+0 -36.71502E+1 00E+0 00E+0 + +2 Sr+2 - H+ + Cit-3 + H2O = Sr2(Cit)(OH) + log_k 0.38 #95AKR/BOU + -analytic 38E-2 00E+0 00E+0 00E+0 00E+0 + +2 Sr+2 + UO2+2 + 3 CO3-2 = Sr2UO2(CO3)3 + log_k 29.7 #20GRE/GAO + -analytic 29.7E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + B(OH)4- = SrB(OH)4+ + log_k 1.55 #80BAS + -analytic 15.5E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + Cl- = SrCl+ + log_k 0.23 #96BOU1 + delta_h 4.926 #kJ/mol +# Enthalpy of formation: -713.054 kJ/mol + -analytic 10.92998E-1 00E+0 -25.73029E+1 00E+0 00E+0 + +Sr+2 + F- = SrF+ + log_k 0.3 #96BOU + delta_h 16.74 #kJ/mol 96BOU +# Enthalpy of formation: -869.510 kJ/mol + -analytic 32.32722E-1 00E+0 -87.43911E+1 00E+0 00E+0 + +Sr+2 + 2 F- = SrF2 + log_k 2.02 #96FAL/REA + -analytic 20.2E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + I- = SrI+ + log_k 0.14 #estimation NEA87 01/02/95 + -analytic 14E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 I- = SrI2 + log_k -0.04 #estimation NEA87 01/02/95 + -analytic -40E-3 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + UO2+2 + 3 CO3-2 = SrUO2(CO3)3-2 + log_k 25.9 #20GRE/GAO + -analytic 25.9E+0 00E+0 00E+0 00E+0 00E+0 + +2 TcO(OH)2 + 2 H+ - 2 H2O = Tc2O2(OH)2+2 + log_k 12.99 #20GRE/GAO + -analytic 12.99E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + 2 H+ + CO3-2 - H2O = TcCO3(OH)2 + log_k 19.25 #99RAR/RAN + -analytic 19.25E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + H+ + CO3-2 = TcCO3(OH)3- + log_k 10.95 #99RAR/RAN + -analytic 10.95E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + H+ - H2O + Acetate- = TcO(OH)(Acetate) + log_k 5.55 #11RIC/GRI + -analytic 55.5E-1 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + H+ + Nta-3 - H2O = TcO(OH)(Nta)-2 + log_k 13.3 #95AKR/BOU + -analytic 13.3E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + H+ + 2 Nta-3 - H2O = TcO(OH)(Nta)2-5 + log_k 11.7 #95AKR/BOU + -analytic 11.7E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + Cit-3 = TcO(OH)2Cit-3 + log_k 2.8 #13WAL/KAR + -analytic 28E-1 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 - H+ + H2O = TcO(OH)3- + log_k -10.92 #20GRE/GAO + delta_h 39.03 #kJ/mol 97NGU/LAN +# Enthalpy of formation: -996.043 kJ/mol + -analytic -40.82238E-1 00E+0 -20.38679E+2 00E+0 00E+0 + +TcO(OH)2 + 2 H+ + Ox-2 - 2 H2O = TcO(Ox) + log_k 9.8 #06XIA/HES + -analytic 98E-1 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + 2 H+ + 2 Ox-2 - 2 H2O = TcO(Ox)2-2 + log_k 13.66 #06XIA/HES + -analytic 13.66E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Acetate- = Th(Acetate)+3 + log_k 5.24 #11RIC/GRI + -analytic 52.4E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Acetate- = Th(Acetate)2+2 + log_k 9.44 #11RIC/GRI + -analytic 94.4E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 3 Acetate- = Th(Acetate)3+ + log_k 12.56 #11RIC/GRI + -analytic 12.56E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 4 Acetate- = Th(Acetate)4 + log_k 14.38 #11RIC/GRI + -analytic 14.38E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 5 Acetate- = Th(Acetate)5- + log_k 15.37 #11RIC/GRI + -analytic 15.37E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Cit-3 = Th(Cit)+ + log_k 14.13 #87RAY/DUF + -analytic 14.13E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Cit-3 = Th(Cit)2-2 + log_k 24.29 #87RAY/DUF + -analytic 24.29E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 5 CO3-2 = Th(CO3)5-6 + log_k 31 #09RAN/FUG + -analytic 31E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Edta-4 = Th(Edta) + log_k 26.95 #95AKR/BOU + -analytic 26.95E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H2(PO4)- = Th(H2PO4)+3 + log_k 5.59 #09RAN/FUG + -analytic 55.9E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 H2(PO4)- = Th(H2PO4)2+2 + log_k 10.48 #09RAN/FUG + -analytic 10.48E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H+ + 2 H2(PO4)- = Th(H3PO4)(H2PO4)+3 + log_k 9.7 #09RAN/FUG + -analytic 97E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H+ + H2(PO4)- = Th(H3PO4)+4 + log_k 4.03 #09RAN/FUG + -analytic 40.3E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H+ + Edta-4 = Th(HEdta)+ + log_k 28.7 #95AKR/BOU + -analytic 28.7E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H+ + Ox-2 = Th(HOx)+3 + log_k 11 #95AKR/BOU + -analytic 11E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 H+ + 2 Ox-2 = Th(HOx)2+2 + log_k 18.13 #95AKR/BOU + -analytic 18.13E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 4 H+ + 4 Ox-2 = Th(HOx)4 + log_k 24.3 #95AKR/BOU + -analytic 24.3E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Malonate-2 = Th(Malonate)+2 + log_k 9.32 #13GRI/CAM + -analytic 93.2E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Malonate-2 = Th(Malonate)2 + log_k 16.07 #13GRI/CAM + -analytic 16.07E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 3 Malonate-2 = Th(Malonate)3-2 + log_k 19.63 #13GRI/CAM + -analytic 19.63E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + NO3- = Th(NO3)+3 + log_k 1.3 #09RAN/FUG + -analytic 13E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 NO3- = Th(NO3)2+2 + log_k 2.3 #09RAN/FUG + -analytic 23E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Nta-3 = Th(Nta)+ + log_k 19.73 #16BON/AUP + -analytic 19.73E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - H+ + 4 CO3-2 + H2O = Th(OH)(CO3)4-5 + log_k 21.6 #09RAN/FUG + -analytic 21.6E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - H+ + Edta-4 + H2O = Th(OH)(Edta)- + log_k 19.5 #95AKR/BOU + -analytic 19.5E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - H+ + H2O = Th(OH)+3 + log_k -2.5 #09RAN/FUG + delta_h 44.2 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1010.330 kJ/mol + -analytic 52.43508E-1 00E+0 -23.08727E+2 00E+0 00E+0 + +Th+4 - 2 H+ + CO3-2 + 2 H2O = Th(OH)2(CO3) + log_k 2.5 #09RAN/FUG + -analytic 25E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 2 H+ + 2 CO3-2 + 2 H2O = Th(OH)2(CO3)2-2 + log_k 8.8 #09RAN/FUG + -analytic 88E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 2 H+ + 2 H2O = Th(OH)2+2 + log_k -6.2 #09RAN/FUG + delta_h 85.7 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1254.660 kJ/mol + -analytic 88.13996E-1 00E+0 -44.76423E+2 00E+0 00E+0 + +Th+4 - 2 H+ + Edta-4 + 2 H2O = Th(OH)2Edta-2 + log_k 11.5 #03XIA/FEL + -analytic 11.5E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 3 H+ + CO3-2 + 3 H2O = Th(OH)3(CO3)- + log_k -3.7 #09RAN/FUG + -analytic -37E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 3 H+ + 2 HGlu- + 3 H2O = Th(OH)3(HGlu)2- + log_k -4.9 #Analogy with An(IV)-ISA + -analytic -49E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 3 H+ + 2 HIsa- + 3 H2O = Th(OH)3(HIsa)2- + log_k -4.9 #09RAI/YUI + -analytic -49E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 3 H+ + 3 H2O = Th(OH)3+ + log_k -11 #10GRI/RIB + delta_h 125.623 #kJ/mol +# Enthalpy of formation: -1500.566 kJ/mol + -analytic 11.0082E+0 00E+0 -65.61746E+2 00E+0 00E+0 + +Th+4 - 3 H+ + Edta-4 + 3 H2O = Th(OH)3Edta-3 + log_k -4 #03XIA/FEL + -analytic -40E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + 4 H2O = Th(OH)4 + log_k -17.4 #09RAN/FUG + delta_h 152.688 #kJ/mol +# Enthalpy of formation: -1759.331 kJ/mol + -analytic 93.49789E-1 00E+0 -79.7545E+2 00E+0 00E+0 + +Th+4 - 4 H+ + CO3-2 + 4 H2O = Th(OH)4(CO3)-2 + log_k -15.6 #09RAN/FUG + -analytic -15.6E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + HGlu- + 4 H2O = Th(OH)4(HGlu)- + log_k -14.7 #Analogy with An(IV)-ISA + -analytic -14.7E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + 2 HGlu- + 4 H2O = Th(OH)4(HGlu)2-2 + log_k -12.5 #Analogy with An(IV)-ISA + -analytic -12.5E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + HIsa- + 4 H2O = Th(OH)4(HIsa)- + log_k -14.7 #Reevaluated from 09RAI/YUI + -analytic -14.7E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + 2 HIsa- + 4 H2O = Th(OH)4(HIsa)2-2 + log_k -12.5 #Reevaluated from 09RAI/YUI + -analytic -12.5E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Ox-2 = Th(Ox)+2 + log_k 9.7 #08SAS/TAK; 09KOB/SAS + -analytic 97E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Ox-2 = Th(Ox)2 + log_k 16 #08SAS/TAK; 09KOB/SAS + -analytic 16E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 3 Ox-2 = Th(Ox)3-2 + log_k 22.2 #08SAS/TAK; 09KOB/SAS + -analytic 22.2E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + SO4-2 = Th(SO4)+2 + log_k 6.17 #09RAN/FUG + delta_h 20.92 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1657.120 kJ/mol + -analytic 98.35027E-1 00E+0 -10.92728E+2 00E+0 00E+0 + +Th+4 + 2 SO4-2 = Th(SO4)2 + log_k 9.69 #09RAN/FUG + delta_h 40.38 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -2547.000 kJ/mol + -analytic 16.76427E+0 00E+0 -21.09194E+2 00E+0 00E+0 + +Th+4 + 3 SO4-2 = Th(SO4)3-2 + log_k 10.75 #09RAN/FUG + -analytic 10.75E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Succinat-2 = Th(Succinat)+2 + log_k 8.49 #13GRI/CAM + -analytic 84.9E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Succinat-2 = Th(Succinat)2 + log_k 12.92 #13GRI/CAM + -analytic 12.92E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 3 Succinat-2 = Th(Succinat)3-2 + log_k 16.62 #13GRI/CAM + -analytic 16.62E+0 00E+0 00E+0 00E+0 00E+0 + +2 Th+4 - 2 H+ + 2 H2O = Th2(OH)2+6 + log_k -5.9 #09RAN/FUG + delta_h 58.3 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -2050.760 kJ/mol + -analytic 43.13722E-1 00E+0 -30.45221E+2 00E+0 00E+0 + +2 Th+4 - 3 H+ + 3 H2O = Th2(OH)3+5 + log_k -6.8 #09RAN/FUG + -analytic -68E-1 00E+0 00E+0 00E+0 00E+0 + +4 Th+4 - 12 H+ + 12 H2O = Th4(OH)12+4 + log_k -26.6 #09RAN/FUG + -analytic -26.6E+0 00E+0 00E+0 00E+0 00E+0 + +4 Th+4 - 8 H+ + 8 H2O = Th4(OH)8+8 + log_k -20.4 #09RAN/FUG + delta_h 243 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -5118.440 kJ/mol + -analytic 22.17177E+0 00E+0 -12.69277E+3 00E+0 00E+0 + +6 Th+4 - 14 H+ + 14 H2O = Th6(OH)14+10 + log_k -36.8 #09RAN/FUG + -analytic -36.8E+0 00E+0 00E+0 00E+0 00E+0 + +6 Th+4 - 15 H+ + 15 H2O = Th6(OH)15+9 + log_k -36.8 #09RAN/FUG + delta_h 472.8 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -8426.850 kJ/mol + -analytic 46.031E+0 00E+0 -24.69606E+3 00E+0 00E+0 + +Th+4 + Cl- = ThCl+3 + log_k 1.7 #09RAN/FUG + -analytic 17E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + F- = ThF+3 + log_k 8.87 #09RAN/FUG + delta_h -0.4 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1104.450 kJ/mol + -analytic 87.99923E-1 00E+0 20.89346E+0 00E+0 00E+0 + +Th+4 + 2 F- = ThF2+2 + log_k 15.63 #09RAN/FUG + delta_h -3.3 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1442.700 kJ/mol + -analytic 15.05186E+0 00E+0 17.2371E+1 00E+0 00E+0 + +Th+4 + 3 F- = ThF3+ + log_k 20.67 #09RAN/FUG + -analytic 20.67E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 4 F- = ThF4 + log_k 25.58 #09RAN/FUG + -analytic 25.58E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + Acetate- = U(Acetate)+3 + log_k 5.64 #12GRI/GAR2 + -analytic 56.4E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + 2 Acetate- = U(Acetate)2+2 + log_k 9.81 #12GRI/GAR2 + -analytic 98.1E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + 4 CO3-2 = U(CO3)4-4 + log_k 35.12 #03GUI/FAN + -analytic 35.12E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + 5 CO3-2 = U(CO3)5-6 + log_k 34 #03GUI/FAN + delta_h -20 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -3987.350 kJ/mol + -analytic 30.49615E+0 00E+0 10.44673E+2 00E+0 00E+0 + +U+4 + Edta-4 = U(Edta) + log_k 29.5 #05HUM/AND + -analytic 29.5E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + NO3- = U(NO3)+3 + log_k 1.47 #92GRE/FUG + -analytic 14.7E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + 2 NO3- = U(NO3)2+2 + log_k 2.3 #92GRE/FUG + -analytic 23E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + Nta-3 = U(Nta)+ + log_k 20 #95AKR/BOU + -analytic 20E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 - H+ + Edta-4 + H2O = U(OH)(Edta)- + log_k 22.7 #23ROD/COL + -analytic 22.7E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 - H+ + H2O = U(OH)+3 + log_k -0.54 #20GRE/GAO + delta_h 46.91 #kJ/mol +# Enthalpy of formation: -830.119 kJ/mol + -analytic 76.78279E-1 00E+0 -24.5028E+2 00E+0 00E+0 + +U+4 - 2 H+ + 2 CO3-2 + 2 H2O = U(OH)2(CO3)2-2 + log_k 14.36 #98RAI/HES + -analytic 14.36E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 - 2 H+ + Edta-4 + 2 H2O = U(OH)2(Edta)-2 + log_k 16.68 #23ROD/COL + -analytic 16.68E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 - 2 H+ + 2 H2O = U(OH)2+2 + log_k -1.9 #20GRE/GAO + delta_h 59.014 #kJ/mol +# Enthalpy of formation: -1103.845 kJ/mol + -analytic 84.38809E-1 00E+0 -30.82516E+2 00E+0 00E+0 + +U+4 - 3 H+ + Edta-4 + 3 H2O = U(OH)3(Edta)-3 + log_k 7.06 #23ROD/COL + -analytic 70.6E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 - 3 H+ + 3 H2O = U(OH)3+ + log_k -5.2 #20GRE/GAO + delta_h 89.407 #kJ/mol +# Enthalpy of formation: -1359.281 kJ/mol + -analytic 10.46343E+0 00E+0 -46.70053E+2 00E+0 00E+0 + +U+4 - 4 H+ + 4 H2O = U(OH)4 + log_k -10 #03GUI/FAN + delta_h 109.87 #kJ/mol +# Enthalpy of formation: -1624.649 kJ/mol + -analytic 92.48398E-1 00E+0 -57.3891E+2 00E+0 00E+0 + +U+4 - 4 H+ + HGlu- + 4 H2O = U(OH)4(HGlu)- + log_k -7.6 #Analogy with An(IV)-ISA + -analytic -76E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 - 4 H+ + 2 HGlu- + 4 H2O = U(OH)4(HGlu)2-2 + log_k -5.4 #Analogy with An(IV)-ISA + -analytic -54E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 - 4 H+ + HIsa- + 4 H2O = U(OH)4(HIsa)- + log_k -7.6 #19KOB/SAS + -analytic -76E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 - 4 H+ + 2 HIsa- + 4 H2O = U(OH)4(HIsa)2-2 + log_k -5.4 #19KOB/SAS + -analytic -54E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + 2 Ox-2 = U(Ox)2 + log_k 18.63 #12GRI/GAR2 + -analytic 18.63E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + 3 Ox-2 = U(Ox)3-2 + log_k 24.19 #12GRI/GAR2 + -analytic 24.19E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + SO4-2 = U(SO4)+2 + log_k 6.58 #92GRE/FUG + delta_h 8 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1492.540 kJ/mol + -analytic 79.8154E-1 00E+0 -41.78691E+1 00E+0 00E+0 + +U+4 + 2 SO4-2 = U(SO4)2 + log_k 10.51 #92GRE/FUG + delta_h 32.7 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -2377.180 kJ/mol + -analytic 16.23879E+0 00E+0 -17.0804E+2 00E+0 00E+0 + +U+4 + Br- = UBr+3 + log_k 1.46 #92GRE/FUG + -analytic 14.6E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + Cl- = UCl+3 + log_k 1.72 #92GRE/FUG + delta_h -19 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -777.280 kJ/mol + -analytic -16.08657E-1 00E+0 99.24391E+1 00E+0 00E+0 + +U+4 + F- = UF+3 + log_k 9.42 #03GUI/FAN + delta_h -5.6 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -932.150 kJ/mol + -analytic 84.38922E-1 00E+0 29.25084E+1 00E+0 00E+0 + +U+4 + 2 F- = UF2+2 + log_k 16.56 #03GUI/FAN + delta_h -3.5 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1265.400 kJ/mol + -analytic 15.94683E+0 00E+0 18.28177E+1 00E+0 00E+0 + +U+4 + 3 F- = UF3+ + log_k 21.89 #03GUI/FAN + delta_h 0.5 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1596.750 kJ/mol + -analytic 21.9776E+0 00E+0 -26.11682E+0 00E+0 00E+0 + +U+4 + 4 F- = UF4 + log_k 26.34 #03GUI/FAN + delta_h -8.43 #kJ/mol +# Enthalpy of formation: -1941.028 kJ/mol + -analytic 24.86313E+0 00E+0 44.03296E+1 00E+0 00E+0 + +U+4 + 5 F- = UF5- + log_k 27.73 #03GUI/FAN + delta_h -11.636 #kJ/mol +# Enthalpy of formation: -2279.584 kJ/mol + -analytic 25.69146E+0 00E+0 60.77906E+1 00E+0 00E+0 + +U+4 + 6 F- = UF6-2 + log_k 29.8 #03GUI/FAN + -analytic 29.8E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + I- = UI+3 + log_k 1.25 #92GRE/FUG + -analytic 12.5E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + Acetate- = UO2(Acetate)+ + log_k 3.02 #11RIC/GRI + delta_h -15.894 #kJ/mol +# Enthalpy of formation: -1520.904 kJ/mol + -analytic 23.54907E-2 00E+0 83.02014E+1 00E+0 00E+0 + +UO2+2 + 2 Acetate- = UO2(Acetate)2 + log_k 5.2 #11RIC/GRI + delta_h -34.94 #kJ/mol +# Enthalpy of formation: -2025.960 kJ/mol + -analytic -92.12252E-2 00E+0 18.25043E+2 00E+0 00E+0 + +UO2+2 + 3 Acetate- = UO2(Acetate)3- + log_k 7.03 #11RIC/GRI + delta_h -65.46 #kJ/mol +# Enthalpy of formation: -2542.491 kJ/mol + -analytic -44.381E-1 00E+0 34.19214E+2 00E+0 00E+0 + +UO2+2 + Cit-3 = UO2(Cit)- + log_k 8.96 #05HUM/AND + -analytic 89.6E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + CO3-2 = UO2(CO3) + log_k 9.94 #03GUI/FAN + delta_h 5 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1689.230 kJ/mol + -analytic 10.81596E+0 00E+0 -26.11682E+1 00E+0 00E+0 + +UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 16.61 #03GUI/FAN + delta_h 18.5 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -2350.960 kJ/mol + -analytic 19.85106E+0 00E+0 -96.63223E+1 00E+0 00E+0 + +UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.84 #03GUI/FAN + delta_h -39.2 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -3083.890 kJ/mol + -analytic 14.97245E+0 00E+0 20.47559E+2 00E+0 00E+0 + +UO2+ + 3 CO3-2 = UO2(CO3)3-5 + log_k 6.95 #03GUI/FAN + -analytic 69.5E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + Edta-4 = UO2(Edta)-2 + log_k 13.7 #05HUM/AND + -analytic 13.7E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + 2 H+ + AsO4-3 = UO2(H2AsO4)+ + log_k 21.96 #03GUI/FAN + -analytic 21.96E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + 4 H+ + 2 AsO4-3 = UO2(H2AsO4)2 + log_k 41.53 #03GUI/FAN + -analytic 41.53E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + 2 H2(PO4)- = UO2(H2PO4)(H3PO4)+ + log_k 5.93 #92GRE/FUG + -analytic 59.3E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H2(PO4)- = UO2(H2PO4)+ + log_k 3.26 #92GRE/FUG + delta_h -15.34 #kJ/mol +# Enthalpy of formation: -2336.940 kJ/mol + -analytic 57.25474E-2 00E+0 80.1264E+1 00E+0 00E+0 + +UO2+2 + 2 H2(PO4)- = UO2(H2PO4)2 + log_k 4.92 #92GRE/FUG + delta_h -51.871 #kJ/mol +# Enthalpy of formation: -3676.070 kJ/mol + -analytic -41.67409E-1 00E+0 27.09411E+2 00E+0 00E+0 + +UO2+2 + H+ + H2(PO4)- = UO2(H3PO4)+2 + log_k 2.9 #92GRE/FUG + -analytic 29E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + AsO4-3 = UO2(HAsO4) + log_k 18.76 #03GUI/FAN + -analytic 18.76E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + Cit-3 = UO2(HCit) + log_k 11.36 #05HUM/AND + -analytic 11.36E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + Edta-4 = UO2(HEdta)- + log_k 19.61 #05HUM/AND + -analytic 19.61E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + HGlu- = UO2(HGlu)+ + log_k 2.59 #09ZHA/HEL + -analytic 25.9E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + HIsa- = UO2(HIsa)+ + log_k 3.7 #04RAO/GAR + -analytic 37E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + 2 HIsa- = UO2(HIsa)2 + log_k 6.6 #04RAO/GAR + -analytic 66E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + 3 HIsa- = UO2(HIsa)3- + log_k 8.5 #04RAO/GAR + -analytic 85E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + Nta-3 = UO2(HNta) + log_k 14.5 #06DES/GIA + -analytic 14.5E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - H+ + H2(PO4)- = UO2(HPO4) + log_k 0.03 #92GRE/FUG + delta_h 2.783 #kJ/mol +# Enthalpy of formation: -2318.816 kJ/mol + -analytic 51.75607E-2 00E+0 -14.53662E+1 00E+0 00E+0 + +UO2+2 + 2 H+ + 2 SeO3-2 = UO2(HSeO3)2 + log_k 22.23 #20GRE/GAO + -analytic 22.23E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - 12 H+ - 12 e- + 2 I- + 6 H2O = UO2(IO3)2 + log_k -219.54 #92GRE/FUG + -analytic -21.954E+1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + NO3- = UO2(NO3)+ + log_k -0.19 #20GRE/GAO + delta_h 20.9 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1204.950 kJ/mol + -analytic 34.71523E-1 00E+0 -10.91683E+2 00E+0 00E+0 + +UO2+2 + Nta-3 = UO2(Nta)- + log_k 10.15 #06DES/GIA + -analytic 10.15E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - H+ + HGlu- + H2O = UO2(OH)(HGlu) + log_k 0.2 #09ZHA/HEL + -analytic 20E-2 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - H+ + Ox-2 + H2O = UO2(OH)(Ox)- + log_k 0.63 #56GRI/PTI + -analytic 63E-2 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - H+ + H2O = UO2(OH)+ + log_k -5.25 #03GUI/FAN + delta_h 43.3 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1261.530 kJ/mol + -analytic 23.35834E-1 00E+0 -22.61717E+2 00E+0 00E+0 + +UO2+2 - 2 H+ + 2 H2O = UO2(OH)2 + log_k -12.15 #03GUI/FAN + delta_h 76.821 #kJ/mol +# Enthalpy of formation: -1513.839 kJ/mol + -analytic 13.08461E-1 00E+0 -40.1264E+2 00E+0 00E+0 + +UO2+2 - 3 H+ + 3 H2O = UO2(OH)3- + log_k -20.25 #03GUI/FAN + delta_h 113.757 #kJ/mol +# Enthalpy of formation: -1762.732 kJ/mol + -analytic -32.06291E-2 00E+0 -59.41942E+2 00E+0 00E+0 + +UO2+2 - 3 H+ + 2 HIsa- + 3 H2O = UO2(OH)3(HIsa)2-3 + log_k -14.5 #19KOB/SAS + -analytic -14.5E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - 4 H+ + 4 H2O = UO2(OH)4-2 + log_k -32.4 #03GUI/FAN + delta_h 164.152 #kJ/mol +# Enthalpy of formation: -1998.167 kJ/mol + -analytic -36.41804E-1 00E+0 -85.74256E+2 00E+0 00E+0 + +UO2+2 + Ox-2 = UO2(Ox) + log_k 7.13 #05HUM/AND + delta_h 25.36 #kJ/mol +# Enthalpy of formation: -1824.300 kJ/mol 05HUM/AND + -analytic 11.57288E+0 00E+0 -13.24645E+2 00E+0 00E+0 + +UO2+2 + 2 Ox-2 = UO2(Ox)2-2 + log_k 11.65 #05HUM/AND + -analytic 11.65E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + 3 Ox-2 = UO2(Ox)3-4 + log_k 13.8 #05HUM/AND + -analytic 13.8E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + Phthalat-2 = UO2(Phthalat) + log_k 5.56 #11GRI/COL2 + -analytic 55.6E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - 2 H+ + H2(PO4)- = UO2(PO4)- + log_k -8.55 #20GRE/GAO + -analytic -85.5E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + S2O3-2 = UO2(S2O3) + log_k 2.8 #92GRE/FUG + -analytic 28E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + SeO4-2 = UO2(SeO4) + log_k 2.93 #20GRE/GAO + delta_h 20 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1602.500 kJ/mol + -analytic 64.3385E-1 00E+0 -10.44673E+2 00E+0 00E+0 + +UO2+2 + 2 SeO4-2 = UO2(SeO4)2-2 + log_k 4.03 #20GRE/GAO + delta_h 31 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2195.000 kJ/mol + -analytic 94.60967E-1 00E+0 -16.19243E+2 00E+0 00E+0 + +UO2+2 + SO3-2 = UO2(SO3) + log_k 6.6 #92GRE/FUG + -analytic 66E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + SO4-2 = UO2(SO4) + log_k 3.15 #20GRE/GAO + delta_h 19.5 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -1908.840 kJ/mol + -analytic 65.66253E-1 00E+0 -10.18556E+2 00E+0 00E+0 + +UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.14 #20GRE/GAO + delta_h 35.1 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -2802.580 kJ/mol + -analytic 10.28926E+0 00E+0 -18.33401E+2 00E+0 00E+0 + +UO2+2 + 3 SO4-2 = UO2(SO4)3-4 + log_k 3.02 #03GUI/FAN + -analytic 30.2E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + Succinat-2 = UO2(Succinat) + log_k 5.28 #13GRI/CAM + -analytic 52.8E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + Br- = UO2Br+ + log_k 0.22 #92GRE/FUG + -analytic 22E-2 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + Cl- = UO2Cl+ + log_k 0.17 #92GRE/FUG + delta_h 8 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1178.080 kJ/mol + -analytic 15.7154E-1 00E+0 -41.78691E+1 00E+0 00E+0 + +UO2+2 + 2 Cl- = UO2Cl2 + log_k -1.1 #92GRE/FUG + delta_h 15 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1338.160 kJ/mol + -analytic 15.27887E-1 00E+0 -78.35046E+1 00E+0 00E+0 + +UO2+2 + CO3-2 + F- = UO2CO3F- + log_k 13.7 #03GUI/FAN + -analytic 13.7E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + CO3-2 + 2 F- = UO2CO3F2-2 + log_k 15.57 #03GUI/FAN + -analytic 15.57E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + CO3-2 + 3 F- = UO2CO3F3-3 + log_k 16.38 #03GUI/FAN + -analytic 16.38E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + F- = UO2F+ + log_k 5.16 #03GUI/FAN + delta_h -0.54 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1354.890 kJ/mol + -analytic 50.65396E-1 00E+0 28.20616E+0 00E+0 00E+0 + +UO2+2 + 2 F- = UO2F2 + log_k 8.83 #03GUI/FAN + delta_h -1.34 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1691.040 kJ/mol + -analytic 85.95242E-1 00E+0 69.99307E+0 00E+0 00E+0 + +UO2+2 + 3 F- = UO2F3- + log_k 10.9 #03GUI/FAN + delta_h -1.18 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2026.230 kJ/mol + -analytic 10.69327E+0 00E+0 61.63569E+0 00E+0 00E+0 + +UO2+2 + 4 F- = UO2F4-2 + log_k 11.84 #03GUI/FAN + delta_h -2.12 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2362.520 kJ/mol + -analytic 11.46859E+0 00E+0 11.07353E+1 00E+0 00E+0 + +UO2+2 + H+ + SeO3-2 = UO2HSeO3+ + log_k 11.63 #20GRE/GAO + -analytic 11.63E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - 6 H+ - 6 e- + I- + 3 H2O = UO2IO3+ +# DLP: This species will be in the U(6) and I(-1) mole balance + log_k -109.56 #92GRE/FUG + delta_h 704.37 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1228.900 kJ/mol + -analytic 13.84033E+0 00E+0 -36.79181E+3 00E+0 00E+0 + +UO2+2 - H+ + H4(SiO4) = UO2SiO(OH)3+ + log_k -1.88 #20GRE/GAO + delta_h 40 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2440.194 kJ/mol + -analytic 51.27699E-1 00E+0 -20.89346E+2 00E+0 00E+0 + +U+4 + Ox-2 = UOx+2 + log_k 10.67 #12GRI/GAR2 + -analytic 10.67E+0 00E+0 00E+0 00E+0 00E+0 + +Zn+2 + SeO4-2 = Zn(SeO4) + log_k 2.16 #05OLI/NOL + delta_h 4.6 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -752.290 kJ/mol + -analytic 29.65885E-1 00E+0 -24.02747E+1 00E+0 00E+0 + +4 CO3-2 + Zr+4 = Zr(CO3)4-4 + log_k 42.9 #05BRO/CUR + -analytic 42.9E+0 00E+0 00E+0 00E+0 00E+0 + +2 NO3- + Zr+4 = Zr(NO3)2+2 + log_k 2.64 #05BRO/CUR + -analytic 26.4E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + Zr+4 + H2O = Zr(OH)+3 + log_k 0.32 #05BRO/CUR + -analytic 32E-2 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + Zr+4 + 2 H2O = Zr(OH)2+2 + log_k 0.98 #05BRO/CUR + -analytic 98E-2 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + Zr+4 + 4 H2O = Zr(OH)4 + log_k -2.19 #05BRO/CUR + -analytic -21.9E-1 00E+0 00E+0 00E+0 00E+0 + +- 6 H+ + Zr+4 + 6 H2O = Zr(OH)6-2 + log_k -29 #05BRO/CUR + -analytic -29E+0 00E+0 00E+0 00E+0 00E+0 + +2 SO4-2 + Zr+4 = Zr(SO4)2 + log_k 11.54 #05BRO/CUR + delta_h 67.38 #kJ/mol +# Enthalpy of formation: -2359.800 kJ/mol 05BRO/CUR + -analytic 23.34447E+0 00E+0 -35.19503E+2 00E+0 00E+0 + +3 SO4-2 + Zr+4 = Zr(SO4)3-2 + log_k 14.3 #05BRO/CUR + -analytic 14.3E+0 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + 3 Zr+4 + 4 H2O = Zr3(OH)4+8 + log_k 0.4 #05BRO/CUR + delta_h -1.98 #kJ/mol +# Enthalpy of formation: -2970.800 kJ/mol 05BRO/CUR + -analytic 53.11889E-3 00E+0 10.34226E+1 00E+0 00E+0 + +- 15 H+ + 4 Zr+4 + 15 H2O = Zr4(OH)15+ + log_k 12.58 #05BRO/CUR + -analytic 12.58E+0 00E+0 00E+0 00E+0 00E+0 + +- 16 H+ + 4 Zr+4 + 16 H2O = Zr4(OH)16 + log_k 8.39 #05BRO/CUR + delta_h 301.12 #kJ/mol +# Enthalpy of formation: -6706.160 kJ/mol 05BRO/CUR + -analytic 61.14396E+0 00E+0 -15.72859E+3 00E+0 00E+0 + +Cl- + Zr+4 = ZrCl+3 + log_k 1.59 #05BRO/CUR + -analytic 15.9E-1 00E+0 00E+0 00E+0 00E+0 + +2 Cl- + Zr+4 = ZrCl2+2 + log_k 2.17 #05BRO/CUR + -analytic 21.7E-1 00E+0 00E+0 00E+0 00E+0 + +F- + Zr+4 = ZrF+3 + log_k 10.12 #05BRO/CUR + delta_h -17.5 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -961.350 kJ/mol + -analytic 70.54132E-1 00E+0 91.40887E+1 00E+0 00E+0 + +2 F- + Zr+4 = ZrF2+2 + log_k 18.55 #05BRO/CUR + delta_h -16.8 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -1296.000 kJ/mol + -analytic 15.60677E+0 00E+0 87.75251E+1 00E+0 00E+0 + +3 F- + Zr+4 = ZrF3+ + log_k 24.72 #05BRO/CUR + delta_h -11.2 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -1625.750 kJ/mol + -analytic 22.75784E+0 00E+0 58.50167E+1 00E+0 00E+0 + +4 F- + Zr+4 = ZrF4 + log_k 30.11 #05BRO/CUR + delta_h -22 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -1971.900 kJ/mol + -analytic 26.25577E+0 00E+0 11.4914E+2 00E+0 00E+0 + +5 F- + Zr+4 = ZrF5- + log_k 34.6 #05BRO/CUR + -analytic 34.6E+0 00E+0 00E+0 00E+0 00E+0 + +6 F- + Zr+4 = ZrF6-2 + log_k 38.11 #05BRO/CUR + -analytic 38.11E+0 00E+0 00E+0 00E+0 00E+0 + +NO3- + Zr+4 = ZrNO3+3 + log_k 1.59 #05BRO/CUR + -analytic 15.9E-1 00E+0 00E+0 00E+0 00E+0 + +SO4-2 + Zr+4 = ZrSO4+2 + log_k 7.04 #05BRO/CUR + delta_h 36.94 #kJ/mol +# Enthalpy of formation: -1480.900 kJ/mol 05BRO/CUR + -analytic 13.51161E+0 00E+0 -19.29511E+2 00E+0 00E+0 PHASES +(HgOH)3PO4(s) +(HgOH)3PO4 = -5 H+ + H2(PO4)- + 3 H2O + 3 Hg+2 + log_k -3.8 #05POW/BRO + -analytic -38E-1 00E+0 00E+0 00E+0 00E+0 + +(NH4)4NpO2(CO3)3(cr) +(NH4)4NpO2(CO3)3 = NpO2+2 + 4 H+ + 3 CO3-2 + 4 NH3 + log_k -64.3 #20GRE/GAO + -analytic -64.3E+0 00E+0 00E+0 00E+0 00E+0 + +(PuO2)3(PO4)2:4H2O(am) +(PuO2)3(PO4)2:4H2O = 3 PuO2+2 - 4 H+ + 2 H2(PO4)- + 4 H2O + log_k -9.85 #20GRE/GAO + -analytic -98.5E-1 00E+0 00E+0 00E+0 00E+0 + (UO2)2(As2O7)(cr) -(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O - log_k -29.010 - delta_h -102.450 #kJ/mol - # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG - -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 +(UO2)2(As2O7) = 2 UO2+2 + 2 H+ + 2 AsO4-3 - H2O + log_k -29.01 + delta_h -102.45 #kJ/mol +# Enthalpy of formation: -3426.000 kJ/mol 92GRE/FUG + -analytic -46.95847E+0 00E+0 53.51336E+2 00E+0 00E+0 (UO2)3(AsO4)2(cr) -(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 - log_k -27.400 - delta_h -143.880 #kJ/mol - # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG - -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 +(UO2)3(AsO4)2 = 3 UO2+2 + 2 AsO4-3 + log_k -27.4 + delta_h -143.88 #kJ/mol +# Enthalpy of formation: -4689.400 kJ/mol 92GRE/FUG + -analytic -52.60669E+0 00E+0 75.15376E+2 00E+0 00E+0 (UO2)3(PO4)2(cr) -(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- - log_k 2.800 - delta_h -170.900 #kJ/mol - # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG - -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 +(UO2)3(PO4)2 = 3 UO2+2 - 4 H+ + 2 H2(PO4)- + log_k 2.8 + delta_h -170.9 #kJ/mol +# Enthalpy of formation: -5491.300 kJ/mol 92GRE/FUG + -analytic -27.14039E+0 00E+0 89.26729E+2 00E+0 00E+0 (UO2)3(PO4)2:4H2O(cr) -(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O - log_k -14.150 #92SAN/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 +(UO2)3(PO4)2:4H2O = 3 UO2+2 - 4 H+ + 2 H2(PO4)- + 4 H2O + log_k -10.24 #20GRE/GAO + -analytic -10.24E+0 00E+0 00E+0 00E+0 00E+0 (UO2)3(PO4)2:6H2O(s) -(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O - log_k -10.200 - delta_h -48.780 #kJ/mol - # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN - -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 +(UO2)3(PO4)2:6H2O = 3 UO2+2 - 4 H+ + 2 H2(PO4)- + 6 H2O + log_k -10.2 + delta_h -48.78 #kJ/mol +# Enthalpy of formation: -7328.400 kJ/mol 03GUI/FAN + -analytic -18.74589E+0 00E+0 25.47957E+2 00E+0 00E+0 Acanthite -Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- - log_k -36.070 - delta_h 224.768 #kJ/mol - # Enthalpy of formation: -29.488 #kJ/mol - -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 +Ag2S = 2 Ag+ - H+ + HS- + log_k -36.07 + delta_h 224.768 #kJ/mol +# Enthalpy of formation: -29.488 kJ/mol + -analytic 33.07663E-1 00E+0 -11.74045E+3 00E+0 00E+0 Acmite -NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O - log_k 0.920 - delta_h -55.568 #kJ/mol - # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM - -analytic -8.81508E+0 0E+0 2.90251E+3 0E+0 0E+0 +NaFeSi2O6 = Na+ + Fe+3 - 4 H+ + 2 H4(SiO4) - 2 H2O + log_k 0.89 + delta_h -56.624 #kJ/mol +# Enthalpy of formation: -2584.500 kJ/mol 95ROB/HEM + -analytic -90.30099E-1 00E+0 29.57678E+2 00E+0 00E+0 + -Vm 64.6 Afwillite -Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O - log_k 49.420 #10BLA/BOU1 - delta_h -269.228 #kJ/mol - # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 - -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 +Ca3Si2O4(OH)6 = 3 Ca+2 - 6 H+ + 2 H4(SiO4) + 2 H2O + log_k 49.42 #10BLA/BOU1 + delta_h -269.228 #kJ/mol +# Enthalpy of formation: -4853.820 kJ/mol 10BLA/BOU1 + -analytic 22.53279E-1 00E+0 14.06276E+3 00E+0 00E+0 + -Vm 129.53 + +Ag(cr) +Ag = Ag+ + e- + log_k -13.51 + delta_h 105.79 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 95SIL/BID + -analytic 50.23612E-1 00E+0 -55.25797E+2 00E+0 00E+0 Ag(OH)(s) -Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O - log_k 6.300 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 - -Ag(SeCn)(cr) -Ag(SeCn) = 1.000Ag+ + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 - log_k -70.020 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.002E+1 0E+0 0E+0 0E+0 0E+0 - -Ag(s) -Ag = 1.000Ag+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 7.985 - delta_h -34.092 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #95SIL/BID - -analytic 2.01243E+0 0E+0 1.78072E+3 0E+0 0E+0 +Ag(OH) = Ag+ - H+ + H2O + log_k 6.3 #76BAE/MES + -analytic 63E-1 00E+0 00E+0 00E+0 00E+0 Ag2(CO3)(s) -Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 - log_k -11.050 - delta_h 42.073 #kJ/mol - # Enthalpy of formation: -505.723 #kJ/mol - -analytic -3.67914E+0 0E+0 -2.19762E+3 0E+0 0E+0 +Ag2(CO3) = 2 Ag+ + CO3-2 + log_k -11.05 + delta_h 42.072 #kJ/mol +# Enthalpy of formation: -505.723 kJ/mol + -analytic -36.79302E-1 00E+0 -21.97574E+2 00E+0 00E+0 Ag2(MoO4)(s) -Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 - log_k -11.460 - delta_h 55.354 #kJ/mol - # Enthalpy of formation: -840.774 #kJ/mol - -analytic -1.76241E+0 0E+0 -2.89134E+3 0E+0 0E+0 - -Ag2(SO4)(s) -Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 - log_k -5.010 - delta_h 18.162 #kJ/mol - # Enthalpy of formation: -715.922 #kJ/mol - -analytic -1.82816E+0 0E+0 -9.48666E+2 0E+0 0E+0 +Ag2(MoO4) = 2 Ag+ + MoO4-2 + log_k -11.46 + delta_h 55.324 #kJ/mol +# Enthalpy of formation: -840.744 kJ/mol + -analytic -17.67651E-1 00E+0 -28.89774E+2 00E+0 00E+0 Ag2(SeO3)(s) -Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 - log_k -15.800 #05OLI/NOL - delta_h 67.860 #kJ/mol - # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL - -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 +Ag2(SeO3) = 2 Ag+ + SeO3-2 + log_k -15.8 #05OLI/NOL + delta_h 67.86 #kJ/mol +# Enthalpy of formation: -363.440 kJ/mol 05OLI/NOL + -analytic -39.11438E-1 00E+0 -35.44575E+2 00E+0 00E+0 Ag2(SeO4)(s) -Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 - log_k -7.860 #05OLI/NOL - delta_h 30.590 #kJ/mol - # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL - -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 +Ag2(SeO4) = 2 Ag+ + SeO4-2 + log_k -7.86 #05OLI/NOL + delta_h 30.59 #kJ/mol +# Enthalpy of formation: -422.510 kJ/mol 05OLI/NOL + -analytic -25.00862E-1 00E+0 -15.97827E+2 00E+0 00E+0 + +Ag2(SO4)(s) +Ag2(SO4) = 2 Ag+ + SO4-2 + log_k -5.01 + delta_h 18.163 #kJ/mol +# Enthalpy of formation: -715.922 kJ/mol + -analytic -18.27979E-1 00E+0 -94.87196E+1 00E+0 00E+0 Ag2Se(alfa) -Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- - log_k -42.850 - delta_h 266.009 #kJ/mol - # Enthalpy of formation: -40.129 #kJ/mol - -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 +Ag2Se = 2 Ag+ - H+ + HSe- + log_k -42.85 + delta_h 266.009 #kJ/mol +# Enthalpy of formation: -40.129 kJ/mol + -analytic 37.52776E-1 00E+0 -13.89462E+3 00E+0 00E+0 Ag3(PO4)(s) -Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- - log_k 2.010 #03BÖT in 76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 +Ag3(PO4) = 3 Ag+ - 2 H+ + H2(PO4)- + log_k 2.01 #03BÖT in 76SMI/MAR + -analytic 20.1E-1 00E+0 00E+0 00E+0 00E+0 AgBr(s) -AgBr = 1.000Ag+ + 1.000Br- - log_k -12.290 - delta_h 84.725 #kJ/mol - # Enthalpy of formation: -100.345 #kJ/mol - -analytic 2.55316E+0 0E+0 -4.42549E+3 0E+0 0E+0 +AgBr = Ag+ + Br- + log_k -12.29 + delta_h 84.726 #kJ/mol +# Enthalpy of formation: -100.345 kJ/mol + -analytic 25.53358E-1 00E+0 -44.25547E+2 00E+0 00E+0 AgCl(cr) -AgCl = 1.000Ag+ + 1.000Cl- - log_k -9.750 - delta_h 65.720 #kJ/mol - # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG - -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 +AgCl = Ag+ + Cl- + log_k -9.75 + delta_h 65.72 #kJ/mol +# Enthalpy of formation: -127.010 kJ/mol 92GRE/FUG + -analytic 17.6365E-1 00E+0 -34.32795E+2 00E+0 00E+0 AgI(s) -AgI = 1.000Ag+ + 1.000I- - log_k -16.040 - delta_h 110.764 #kJ/mol - # Enthalpy of formation: -61.754 #kJ/mol - -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 +AgI = Ag+ + I- + log_k -16.04 + delta_h 110.764 #kJ/mol +# Enthalpy of formation: -61.754 kJ/mol + -analytic 33.6502E-1 00E+0 -57.85607E+2 00E+0 00E+0 + +Al(cr) +Al = Al+3 + 3 e- + log_k 85.43 + delta_h -538.4 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 95POK/HEL + -analytic -88.93631E-1 00E+0 28.12259E+3 00E+0 00E+0 Al(PO4)(cr) -Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- - log_k -2.940 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1822.8 #kJ/mol - -analytic -2.94E+0 0E+0 0E+0 0E+0 0E+0 +Al(PO4) = Al+3 - 2 H+ + H2(PO4)- + log_k -3.62 + delta_h -18.2 #kJ/mol +# Enthalpy of formation: -1822.800 kJ/mol 03-91 MINTEQL-PSI + -analytic -68.08503E-1 00E+0 95.06522E+1 00E+0 00E+0 Al(PO4):2H2O(s) -Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O - log_k -2.510 #620BRG91.025 ANDRA 21.10.94 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 - -Al(s) -Al = 1.000Al+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 149.915 - delta_h -958.045 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #95POK/HEL - -analytic -1.79269E+1 0E+0 5.00421E+4 0E+0 0E+0 - -Al2(OH)(PO4)2(s) -Al2(OH)(PO4)2 = 2.000Al+3 - 4.000H+ + 2.000H2(PO4)- + 0.500H2O + 0.250O2 - log_k -37.375 #620BRG91.025 ANDRA 21.10.94 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.7375E+1 0E+0 0E+0 0E+0 0E+0 +Al(PO4):2H2O = Al+3 - 2 H+ + H2(PO4)- + 2 H2O + log_k -2.51 #620BRG91.025 ANDRA 21.10.94 + -analytic -25.1E-1 00E+0 00E+0 00E+0 00E+0 Alabandite -MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- - log_k 0.900 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 +MnS = Mn+2 - H+ + HS- + log_k 0.9 #88CHA/NEW + -analytic 90E-2 00E+0 00E+0 00E+0 00E+0 Alamosite -PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 6.170 - delta_h -29.451 #kJ/mol - # Enthalpy of formation: -1144.993 #kJ/mol #98CHA - -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 +PbSiO3 = Pb+2 - 2 H+ + H4(SiO4) - H2O + log_k 6.17 + delta_h -29.451 #kJ/mol +# Enthalpy of formation: -1144.993 kJ/mol 98CHA + -analytic 10.10406E-1 00E+0 15.38333E+2 00E+0 00E+0 Albite-high -NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O - log_k 4.140 - delta_h -95.623 #kJ/mol - # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE - -analytic -1.26124E+1 0E+0 4.99473E+3 0E+0 0E+0 +NaAlSi3O8 = Na+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O + log_k 4.14 + delta_h -95.622 #kJ/mol +# Enthalpy of formation: -3923.380 kJ/mol 99ARN/STE + -analytic -12.61226E+0 00E+0 49.94685E+2 00E+0 00E+0 Albite-low -NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O - log_k 2.740 - delta_h -82.813 #kJ/mol - # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE - -analytic -1.17682E+1 0E+0 4.32562E+3 0E+0 0E+0 - -Am(CO3)(OH)(am) -Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O - log_k -6.200 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 - -Am(CO3)(OH)(cr) -Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O - log_k -11.510 - delta_h -25.260 #kJ/mol - # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG - -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 - -Am(CO3)(OH):0.5H2O(cr) -Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O - log_k -8.400 #03GUI/FAN - delta_h -37.775 #kJ/mol - # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN - -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 - -Am(CO3)2Na:5H2O(s) -Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O - log_k -21.000 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 - -Am(OH)3(am) -Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O - log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 - -Am(OH)3(cr) -Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O - log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 - delta_h -120.992 #kJ/mol - # Enthalpy of formation: -1353.2 #kJ/mol - -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 - -Am(PO4):xH2O(am) -Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- - log_k -5.230 #95SIL/BID - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 +NaAlSi3O8 = Na+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O + log_k 2.74 + delta_h -82.812 #kJ/mol +# Enthalpy of formation: -3936.190 kJ/mol 99ARN/STE + -analytic -11.76804E+0 00E+0 43.25572E+2 00E+0 00E+0 + -Vm 100.07 Am(cr) -Am = 1.000Am+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 169.375 - delta_h -1036.345 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #95SIL/BID - -analytic -1.21845E+1 0E+0 5.4132E+4 0E+0 0E+0 +Am = Am+3 + 3 e- + log_k 104.89 + delta_h -616.7 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 95SIL/BID + -analytic -31.51202E-1 00E+0 32.21248E+3 00E+0 00E+0 -Am2(CO3)3(cr) -Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 - log_k -33.400 #95SIL/BID - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 +Am(OH)3(am) +Am(OH)3 = -3 H+ + Am+3 + 3 H2O + log_k 16.9 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + -analytic 16.9E+0 00E+0 00E+0 00E+0 00E+0 + +Am(OH)3(cr) +Am(OH)3 = -3 H+ + Am+3 + 3 H2O + log_k 15.6 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol +# Enthalpy of formation: -1353.198 kJ/mol + -analytic -55.96889E-1 00E+0 63.19852E+2 00E+0 00E+0 + +Am(PO4):0.5H2O(am) +Am(PO4):0.5H2O = -2 H+ + Am+3 + H2(PO4)- + 0.5 H2O + log_k -5.23 #95SIL/BID + -analytic -52.3E-1 00E+0 00E+0 00E+0 00E+0 + +Am2(CO3)3(s) +Am2(CO3)3 = 2 Am+3 + 3 CO3-2 + log_k -33.4 #03GUI/FAN + -analytic -33.4E+0 00E+0 00E+0 00E+0 00E+0 Am2O3(cr) -Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O - log_k 53.150 - delta_h -400.490 #kJ/mol - # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID - -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 +Am2O3 = -6 H+ + 2 Am+3 + 3 H2O + log_k 53.12 + delta_h -400.49 #kJ/mol +# Enthalpy of formation: -1690.400 kJ/mol 95SIL/BID + -analytic -17.04284E+0 00E+0 20.91905E+3 00E+0 00E+0 AmBr3(cr) -AmBr3 = 1.000Am+3 + 3.000Br- - log_k 23.930 - delta_h -176.930 #kJ/mol - # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN - -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 +AmBr3 = Am+3 + 3 Br- + log_k 23.93 + delta_h -176.93 #kJ/mol +# Enthalpy of formation: -804.000 kJ/mol 03GUI/FAN + -analytic -70.66805E-1 00E+0 92.41698E+2 00E+0 00E+0 AmCl3(cr) -AmCl3 = 1.000Am+3 + 3.000Cl- - log_k 15.280 - delta_h -140.140 #kJ/mol - # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID - -analytic -9.27144E+0 0E+0 7.32001E+3 0E+0 0E+0 +AmCl3 = Am+3 + 3 Cl- + log_k 15.29 + delta_h -140.14 #kJ/mol +# Enthalpy of formation: -977.800 kJ/mol 95SIL/BID + -analytic -92.61474E-1 00E+0 73.20022E+2 00E+0 00E+0 AmCl6Cs2Na(cr) -AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- - log_k 12.560 - delta_h -59.720 #kJ/mol - # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN - -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 +AmCl6Cs2Na = Na+ + 2 Cs+ + Am+3 + 6 Cl- + log_k 12.56 + delta_h -59.72 #kJ/mol +# Enthalpy of formation: -2315.800 kJ/mol 03GUI/FAN + -analytic 20.97505E-1 00E+0 31.19393E+2 00E+0 00E+0 -AmF3(cr) -AmF3 = 1.000Am+3 + 3.000F- - log_k -13.400 - delta_h -28.750 #kJ/mol - # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN - -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 +AmCO3OH(cr) +Am(CO3)(OH) = - H+ + Am+3 + CO3-2 + H2O + log_k -11.51 + delta_h -25.26 #kJ/mol +# Enthalpy of formation: -1552.500 kJ/mol 05ROR/FUG + -analytic -15.93536E+0 00E+0 13.19422E+2 00E+0 00E+0 -AmI3(cr) -AmI3 = 1.000Am+3 + 3.000I- - log_k 25.300 - delta_h -172.040 #kJ/mol - # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN - -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 +AmCO3OH(s) +Am(CO3)(OH) = - H+ + Am+3 + CO3-2 + H2O + log_k -6.2 #03GUI/FAN + -analytic -62E-1 00E+0 00E+0 00E+0 00E+0 -AmO2(cr) -AmO2 = - 3.000H+ + 1.000Am+3 + 1.500H2O + 0.250O2 - log_k 12.715 - delta_h -116.279 #kJ/mol - # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID - -analytic -7.65609E+0 0E+0 6.07364E+3 0E+0 0E+0 - -AmO2OH(am) -AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O - log_k 5.300 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 - -AmOBr(cr) -AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O - log_k 15.980 - delta_h -136.940 #kJ/mol - # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN - -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 - -AmOCl(cr) -AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O - log_k 12.260 - delta_h -119.810 #kJ/mol - # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID - -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 +AmCO3OH:0.5H2O(s) +Am(CO3)(OH):0.5H2O = - H+ + Am+3 + CO3-2 + 1.5 H2O + log_k -8.4 #03GUI/FAN + delta_h -37.775 #kJ/mol +# Enthalpy of formation: -1682.900 kJ/mol 03GUI/FAN + -analytic -15.0179E+0 00E+0 19.73126E+2 00E+0 00E+0 Amesite -Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O - log_k 69.420 - delta_h -766.388 #kJ/mol - # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR - -analytic -6.48452E+1 0E+0 4.00312E+4 0E+0 0E+0 +Mg4Al4Si2O10(OH)8 = 4 Mg+2 + 4 Al+3 - 20 H+ + 2 H4(SiO4) + 10 H2O + log_k 69.39 + delta_h -766.388 #kJ/mol +# Enthalpy of formation: -9035.900 kJ/mol 05VID/PAR + -analytic -64.87541E+0 00E+0 40.03123E+3 00E+0 00E+0 + -Vm 205.2 Amesite-Fe -Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O - log_k 57.040 - delta_h -686.828 #kJ/mol - # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR - -analytic -6.32869E+1 0E+0 3.58755E+4 0E+0 0E+0 +Fe4Al4Si2O10(OH)8 = 4 Fe+2 + 4 Al+3 - 20 H+ + 2 H4(SiO4) + 10 H2O + log_k 57.1 + delta_h -688.008 #kJ/mol +# Enthalpy of formation: -7607.460 kJ/mol 05VID/PAR + -analytic -63.43383E+0 00E+0 35.93716E+3 00E+0 00E+0 + -Vm 209 + +AmF3(cr) +AmF3 = Am+3 + 3 F- + log_k -13.4 + delta_h -28.75 #kJ/mol +# Enthalpy of formation: -1594.000 kJ/mol 03GUI/FAN + -analytic -18.43678E+0 00E+0 15.01717E+2 00E+0 00E+0 + +AmI3(cr) +AmI3 = Am+3 + 3 I- + log_k 25.3 + delta_h -172.04 #kJ/mol +# Enthalpy of formation: -615.000 kJ/mol 03GUI/FAN + -analytic -48.40114E-1 00E+0 89.86275E+2 00E+0 00E+0 + +AmO2(cr) +AmO2 = -4 H+ + Am+3 - e- + 2 H2O + log_k 34.33 + delta_h -256.16 #kJ/mol +# Enthalpy of formation: -932.200 kJ/mol 95SIL/BID + -analytic -10.54731E+0 00E+0 13.38017E+3 00E+0 00E+0 + +AmO2OH(am) +AmO2OH = - H+ + AmO2+ + H2O + log_k 5.3 #03GUI/FAN + -analytic 53E-1 00E+0 00E+0 00E+0 00E+0 + +AmOBr(cr) +AmOBr = -2 H+ + Am+3 + Br- + H2O + log_k 15.98 + delta_h -136.94 #kJ/mol +# Enthalpy of formation: -887.000 kJ/mol 03GUI/FAN + -analytic -80.10858E-1 00E+0 71.52874E+2 00E+0 00E+0 + +AmOCl(cr) +AmOCl = -2 H+ + Am+3 + Cl- + H2O + log_k 12.26 + delta_h -119.81 #kJ/mol +# Enthalpy of formation: -949.800 kJ/mol 95SIL/BID + -analytic -87.29811E-1 00E+0 62.58112E+2 00E+0 00E+0 Analcime -Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O - log_k 6.650 - delta_h -102.689 #kJ/mol - # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV - -analytic -1.13403E+1 0E+0 5.36381E+3 0E+0 0E+0 +Na0.99Al0.99Si2.01O6:H2O = 0.99 Na+ + 0.99 Al+3 - 3.96 H+ + 2.01 H4(SiO4) - 1.04 H2O + log_k 6.64 + delta_h -102.689 #kJ/mol +# Enthalpy of formation: -3308.000 kJ/mol 04NEU/HOV + -analytic -11.35034E+0 00E+0 53.6382E+2 00E+0 00E+0 + -Vm 97.09 -Anapaite -Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O - log_k 5.020 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 +Andersonite +Na2CaUO2(CO3)3:6H2O = Ca+2 + 2 Na+ + UO2+2 + 3 CO3-2 + 6 H2O + log_k -31.8 #19LEE/AMA + -analytic -31.8E+0 00E+0 00E+0 00E+0 00E+0 Anglesite -Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 - log_k -7.850 - delta_h 11.550 #kJ/mol - # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG - -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 +Pb(SO4) = Pb+2 + SO4-2 + log_k -7.85 + delta_h 11.55 #kJ/mol +# Enthalpy of formation: -919.970 kJ/mol 89COX/WAG + -analytic -58.26527E-1 00E+0 -60.32985E+1 00E+0 00E+0 Anhydrite -Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 - log_k -4.440 - delta_h -17.940 #kJ/mol - # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM - -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 +Ca(SO4) = Ca+2 + SO4-2 + log_k -4.44 + delta_h -17.94 #kJ/mol +# Enthalpy of formation: -1434.400 kJ/mol 95ROB/HEM + -analytic -75.82953E-1 00E+0 93.70715E+1 00E+0 00E+0 + -Vm 46.01 Annite -KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 32.770 - delta_h -313.152 #kJ/mol - # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN - -analytic -2.20918E+1 0E+0 1.6357E+4 0E+0 0E+0 +KFe3Si3AlO10(OH)2 = K+ + 3 Fe+2 + Al+3 - 10 H+ + 3 H4(SiO4) + log_k 32.82 + delta_h -314.037 #kJ/mol +# Enthalpy of formation: -5130.970 kJ/mol 95DAC/BEN + -analytic -22.19692E+0 00E+0 16.40329E+3 00E+0 00E+0 + -Vm 154.3 Anorthite -CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) - log_k 25.310 - delta_h -314.358 #kJ/mol - # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE - -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 +CaAl2Si2O8 = Ca+2 + 2 Al+3 - 8 H+ + 2 H4(SiO4) + log_k 25.31 + delta_h -314.358 #kJ/mol +# Enthalpy of formation: -4227.830 kJ/mol 99ARN/STE + -analytic -29.76316E+0 00E+0 16.42006E+3 00E+0 00E+0 Antarcticite -CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O - log_k 3.940 - delta_h 13.990 #kJ/mol - # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR - -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 +CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O + log_k 3.94 + delta_h 13.99 #kJ/mol +# Enthalpy of formation: -2606.130 kJ/mol 87GAR/PAR + -analytic 63.90943E-1 00E+0 -73.07486E+1 00E+0 00E+0 Antigorite -Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O - log_k 500.160 - delta_h -3822.746 #kJ/mol - # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW - -analytic -1.69555E+2 0E+0 1.99676E+5 0E+0 0E+0 +Mg48Si34O85(OH)62 = 48 Mg+2 - 96 H+ + 34 H4(SiO4) + 11 H2O + log_k 499.89 + delta_h -3822.746 #kJ/mol +# Enthalpy of formation: -71417.980kJ/mol 98HOL/POW + -analytic -16.98264E+1 00E+0 19.96759E+4 00E+0 00E+0 + -Vm 1754.8 + +Antlerite +Cu3SO4(OH)4 = 3 Cu+2 - 4 H+ + SO4-2 + 4 H2O + log_k 8.91 + delta_h -117.063 #kJ/mol +# Enthalpy of formation: -1740.896 kJ/mol + -analytic -11.59856E+0 00E+0 61.14626E+2 00E+0 00E+0 Aragonite -CaCO3 = 1.000Ca+2 + 1.000CO3-2 - log_k -8.310 - delta_h -10.454 #kJ/mol - # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR - -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 +CaCO3 = Ca+2 + CO3-2 + log_k -8.31 + delta_h -10.454 #kJ/mol +# Enthalpy of formation: -1207.776 kJ/mol 87GAR/PAR + -analytic -10.14146E+0 00E+0 54.60504E+1 00E+0 00E+0 + -Vm 34.15 Arcanite -K2SO4 = 2.000K+ + 1.000SO4-2 - log_k -1.850 - delta_h 24.080 #kJ/mol - # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM - -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 +K2SO4 = 2 K+ + SO4-2 + log_k -1.85 + delta_h 24.08 #kJ/mol +# Enthalpy of formation: -1437.700 kJ/mol 95ROB/HEM + -analytic 23.68635E-1 00E+0 -12.57786E+2 00E+0 00E+0 + -Vm 65.5 Artinite -Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O - log_k 9.810 - delta_h -117.780 #kJ/mol - # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB - -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 +Mg2(CO3)(OH)2:3H2O = 2 Mg+2 - 2 H+ + CO3-2 + 5 H2O + log_k 9.81 + delta_h -117.78 #kJ/mol +# Enthalpy of formation: -2920.600 kJ/mol 73HEM/ROB + -analytic -10.82417E+0 00E+0 61.52078E+2 00E+0 00E+0 -As(s) -As = 3.000H+ + 1.000AsO4-3 - 1.500H2O - 1.250O2 - log_k 54.885 - delta_h -444.228 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG - -analytic -2.29402E+1 0E+0 2.32036E+4 0E+0 0E+0 +As(cr) +As = 8 H+ + 5 e- + AsO4-3 - 4 H2O + log_k -52.59 + delta_h 255.18 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 09RAN/FUG + -analytic -78.84383E-1 00E+0 -13.32898E+3 00E+0 00E+0 As2O5(s) -As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O - log_k -35.340 - delta_h 10.640 #kJ/mol - # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR - -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 +As2O5 = 6 H+ + 2 AsO4-3 - 3 H2O + log_k -35.34 + delta_h 10.64 #kJ/mol +# Enthalpy of formation: -929.430 kJ/mol 65BEE/MOR + -analytic -33.47595E+0 00E+0 -55.57659E+1 00E+0 00E+0 -B(OH)3(cr) -B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O - log_k -9.310 - delta_h 35.514 #kJ/mol - # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG - -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 +Azurite +Cu3(CO3)2(OH)2 = 3 Cu+2 - 2 H+ + 2 CO3-2 + 2 H2O + log_k -16.91 #91BAL/NOR in 07POW/BRO + delta_h -55.087 #kJ/mol +# Enthalpy of formation: -1672.333 kJ/mol + -analytic -26.56083E+0 00E+0 28.77394E+2 00E+0 00E+0 B(cr) -B = 1.000H+ + 1.000B(OH)4- - 2.500H2O - 0.750O2 - log_k 100.415 - delta_h -621.441 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic -8.45654E+0 0E+0 3.24601E+4 0E+0 0E+0 +B = 4 H+ + 3 e- + B(OH)4- - 4 H2O + log_k 35.93 + delta_h -201.796 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic 57.68584E-2 00E+0 10.54054E+3 00E+0 00E+0 + +B(OH)3(cr) +B(OH)3 = H+ + B(OH)4- - H2O + log_k -9.31 + delta_h 35.514 #kJ/mol +# Enthalpy of formation: -1094.800 kJ/mol 01LEM/FUG + -analytic -30.88214E-1 00E+0 -18.55025E+2 00E+0 00E+0 B2O3(am) -B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O - log_k -10.630 - delta_h -6.711 #kJ/mol - # Enthalpy of formation: -1254.371 #kJ/mol - -analytic -1.18057E+1 0E+0 3.50539E+2 0E+0 0E+0 +B2O3 = 2 H+ + 2 B(OH)4- - 5 H2O + log_k -10.63 + delta_h -6.712 #kJ/mol +# Enthalpy of formation: -1254.371 kJ/mol + -analytic -11.80589E+0 00E+0 35.05922E+1 00E+0 00E+0 B2O3(cr) -B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O - log_k -12.740 - delta_h 12.418 #kJ/mol - # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG - -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 - -Ba(OH)2:8H2O(cr) -Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O - log_k 23.870 - delta_h -52.509 #kJ/mol - # Enthalpy of formation: -3340.591 #kJ/mol - -analytic 1.46708E+1 0E+0 2.74273E+3 0E+0 0E+0 - -Ba(SeO3)(s) -Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 - log_k -6.500 #05OLI/NOL - delta_h -5.260 #kJ/mol - # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL - -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 - -Ba(SeO4)(cr) -Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 - log_k -7.560 #05OLI/NOL - delta_h 5.700 #kJ/mol - # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL - -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 +B2O3 = 2 H+ + 2 B(OH)4- - 5 H2O + log_k -12.74 + delta_h 12.418 #kJ/mol +# Enthalpy of formation: -1273.500 kJ/mol 01LEM/FUG + -analytic -10.56446E+0 00E+0 -64.86373E+1 00E+0 00E+0 Ba(cr) -Ba = 1.000Ba+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 140.690 - delta_h -814.563 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic -2.0151E+0 0E+0 4.25475E+4 0E+0 0E+0 +Ba = Ba+2 + 2 e- + log_k 97.7 + delta_h -534.8 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic 40.07062E-1 00E+0 27.93455E+3 00E+0 00E+0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = Ba+2 - 2 H+ + 10 H2O + log_k 23.87 + delta_h -52.506 #kJ/mol +# Enthalpy of formation: -3340.591 kJ/mol + -analytic 14.67134E+0 00E+0 27.42579E+2 00E+0 00E+0 + +Ba(SeO3)(s) +Ba(SeO3) = Ba+2 + SeO3-2 + log_k -6.5 #05OLI/NOL + delta_h -5.26 #kJ/mol +# Enthalpy of formation: -1036.700 kJ/mol 05OLI/NOL + -analytic -74.21512E-1 00E+0 27.47489E+1 00E+0 00E+0 + +Ba(SeO4)(cr) +Ba(SeO4) = Ba+2 + SeO4-2 + log_k -7.56 #05OLI/NOL + delta_h 5.7 #kJ/mol +# Enthalpy of formation: -1144.000 kJ/mol 05OLI/NOL + -analytic -65.61403E-1 00E+0 -29.77317E+1 00E+0 00E+0 BaCl2(cr) -BaCl2 = 1.000Ba+2 + 2.000Cl- - log_k 2.300 - delta_h -13.760 #kJ/mol - # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID - -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 +BaCl2 = Ba+2 + 2 Cl- + log_k 2.3 + delta_h -13.76 #kJ/mol +# Enthalpy of formation: -855.200 kJ/mol 95SIL/BID + -analytic -11.06485E-2 00E+0 71.87349E+1 00E+0 00E+0 BaCl2:2H2O(s) -BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O - log_k -0.340 - delta_h 19.418 #kJ/mol - # Enthalpy of formation: -1460.038 #kJ/mol - -analytic 3.06188E+0 0E+0 -1.01427E+3 0E+0 0E+0 +BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O + log_k -0.34 + delta_h 19.42 #kJ/mol +# Enthalpy of formation: -1460.038 kJ/mol + -analytic 30.62238E-1 00E+0 -10.14377E+2 00E+0 00E+0 BaCl2:H2O(s) -BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O - log_k 0.280 - delta_h 5.746 #kJ/mol - # Enthalpy of formation: -1160.536 #kJ/mol - -analytic 1.28665E+0 0E+0 -3.00134E+2 0E+0 0E+0 +BaCl2:H2O = Ba+2 + 2 Cl- + H2O + log_k 0.28 + delta_h 5.747 #kJ/mol +# Enthalpy of formation: -1160.536 kJ/mol + -analytic 12.86831E-1 00E+0 -30.01867E+1 00E+0 00E+0 BaF2(cr) -BaF2 = 1.000Ba+2 + 2.000F- - log_k -6.320 - delta_h 1.631 #kJ/mol - # Enthalpy of formation: -1207.131 #kJ/mol - -analytic -6.03426E+0 0E+0 -8.51929E+1 0E+0 0E+0 +BaF2 = Ba+2 + 2 F- + log_k -6.32 + delta_h 1.644 #kJ/mol +# Enthalpy of formation: -1207.143 kJ/mol + -analytic -60.31984E-1 00E+0 -85.8721E+0 00E+0 00E+0 BaHPO4(s) -BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- - log_k -0.190 #66SPI/MIK in 76SMI/MAR - delta_h -22.800 #kJ/mol - # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA - -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 +BaHPO4 = Ba+2 - H+ + H2(PO4)- + log_k -0.19 #66SPI/MIK in 76SMI/MAR + delta_h -22.8 #kJ/mol +# Enthalpy of formation: -1814.600 kJ/mol 82WAG/EVA + -analytic -41.84389E-1 00E+0 11.90927E+2 00E+0 00E+0 BaMoO4(s) -BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 - log_k -7.830 - delta_h 13.822 #kJ/mol - # Enthalpy of formation: -1545.622 #kJ/mol - -analytic -5.40849E+0 0E+0 -7.21972E+2 0E+0 0E+0 +BaMoO4 = Ba+2 + MoO4-2 + log_k -7.83 + delta_h 13.779 #kJ/mol +# Enthalpy of formation: -1545.578 kJ/mol + -analytic -54.16023E-1 00E+0 -71.97273E+1 00E+0 00E+0 BaO(cr) -BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O - log_k 48.070 - delta_h -272.530 #kJ/mol - # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID - -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 - -BaS(s) -BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- - log_k 15.660 - delta_h -90.248 #kJ/mol - # Enthalpy of formation: -460.852 #kJ/mol - -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 +BaO = Ba+2 - 2 H+ + H2O + log_k 48.07 + delta_h -272.53 #kJ/mol +# Enthalpy of formation: -548.100 kJ/mol 95SIL/BID + -analytic 32.47935E-2 00E+0 14.23523E+3 00E+0 00E+0 Barite -Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 - log_k -9.970 #85LAN/MEL in 90NOR/PLU - delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU - # Enthalpy of formation: -1470.6 #kJ/mol - -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 +Ba(SO4) = Ba+2 + SO4-2 + log_k -9.97 #85LAN/MEL in 90NOR/PLU; Uncertainty to include available data. + delta_h 26.46 #kJ/mol 85LAN/MEL in 90NOR/PLU +# Enthalpy of formation: -1470.600 kJ/mol + -analytic -53.34407E-1 00E+0 -13.82102E+2 00E+0 00E+0 + -Vm 52.1 + +BaS(s) +BaS = Ba+2 - H+ + HS- + log_k 15.66 + delta_h -90.248 #kJ/mol +# Enthalpy of formation: -460.852 kJ/mol + -analytic -15.07709E-2 00E+0 47.13981E+2 00E+0 00E+0 Bassanite -CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O - log_k -3.920 #06BLA/PIA - delta_h -17.358 #kJ/mol - # Enthalpy of formation: -1577.897 #kJ/mol - -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 +CaSO4:0.5H2O = Ca+2 + SO4-2 + 0.5 H2O + log_k -3.92 #06BLA/PIA + delta_h -17.358 #kJ/mol +# Enthalpy of formation: -1577.897 kJ/mol + -analytic -69.60991E-1 00E+0 90.66715E+1 00E+0 00E+0 Bassetite -Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- - log_k -1.070 #65MUT/HIR - delta_h -36.464 #kJ/mol - # Enthalpy of formation: -8996.928 #kJ/mol - -analytic -7.45821E+0 0E+0 1.90464E+3 0E+0 0E+0 +Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 - 4 H+ + 2 H2(PO4)- + log_k -1.07 #65MUT/HIR + delta_h -36.645 #kJ/mol +# Enthalpy of formation: -4696.849 kJ/mol + -analytic -74.89928E-1 00E+0 19.14102E+2 00E+0 00E+0 + +Be(cr) +Be = 2 e- + Be+2 + log_k 66.62 + delta_h -382.8 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -44.36812E-2 00E+0 19.99504E+3 00E+0 00E+0 + +Be(OH)2(alpha,cr) +Be(OH)2 = -2 H+ + 2 H2O + Be+2 + log_k 6.9 #20ÇEV/GAO + delta_h -51.812 #kJ/mol +# Enthalpy of formation: -902.647 kJ/mol + -analytic -21.77073E-1 00E+0 27.06329E+2 00E+0 00E+0 + +Be(OH)2(beta,cr) +Be(OH)2 = -2 H+ + 2 H2O + Be+2 + log_k 5.9 #87BRU/GRE + delta_h -45.603 #kJ/mol +# Enthalpy of formation: -908.856 kJ/mol + -analytic -20.89303E-1 00E+0 23.82011E+2 00E+0 00E+0 + +BeCl2(alpha,cr) +BeCl2 = 2 Cl- + Be+2 + log_k 34.42 + delta_h -226.03 #kJ/mol +# Enthalpy of formation: -490.930 kJ/mol 98CHA + -analytic -51.78756E-1 00E+0 11.80637E+3 00E+0 00E+0 + +BeCl2(beta,cr) +BeCl2 = 2 Cl- + Be+2 + log_k 33.85 + delta_h -220.738 #kJ/mol +# Enthalpy of formation: -496.222 kJ/mol 98CHA + -analytic -48.21638E-1 00E+0 11.52995E+3 00E+0 00E+0 Becquerelite(nat) -Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O - log_k 29.000 #97CAS/BRU - delta_h -378.310 #kJ/mol - # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI - -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 +Ca(UO2)6O4(OH)6:8H2O = Ca+2 + 6 UO2+2 - 14 H+ + 18 H2O + log_k 29 #97CAS/BRU + delta_h -378.31 #kJ/mol +# Enthalpy of formation: -11423.630kJ/mol 99CHE/EWI + -analytic -37.27707E+0 00E+0 19.76051E+3 00E+0 00E+0 Becquerelite(syn) -Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O - log_k 40.500 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 +Ca(UO2)6O4(OH)6:8H2O = Ca+2 + 6 UO2+2 - 14 H+ + 18 H2O + log_k 40.5 #03GUI/FAN + -analytic 40.5E+0 00E+0 00E+0 00E+0 00E+0 -Beidellite-Ca -Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 5.770 - delta_h -207.635 #kJ/mol - # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE - -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 - -Beidellite-K -K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 4.600 - delta_h -189.102 #kJ/mol - # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE - -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 - -Beidellite-Mg -Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 5.230 - delta_h -208.815 #kJ/mol - # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE - -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 - -Beidellite-Na -Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 5.100 - delta_h -197.720 #kJ/mol - # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE - -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 +BeF2(alfa,cr) +BeF2 = 2 F- + Be+2 + log_k -6.32 + delta_h -26.746 #kJ/mol +# Enthalpy of formation: -1026.754 kJ/mol 98CHA + -analytic -11.0057E+0 00E+0 13.97041E+2 00E+0 00E+0 Beidellite_SBld-1 -Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O - log_k 7.590 - delta_h -224.486 #kJ/mol - # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA - -analytic -3.17382E+1 0E+0 1.17257E+4 0E+0 0E+0 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.09Fe0.112)O10(OH)2 = 0.185 Ca+2 + 0.09 Mg+2 + 0.104 K+ + 0.112 Fe+3 + 2.238 Al+3 - 7.704 H+ + 3.574 H4(SiO4) - 2.296 H2O + log_k 7.58 + delta_h -224.605 #kJ/mol +# Enthalpy of formation: -5720.690 kJ/mol 12GAI/BLA + -analytic -31.76911E+0 00E+0 11.73194E+3 00E+0 00E+0 + -Vm 137.98 Beidellite_SBld-1(4.576H2O) -Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O - log_k 4.290 - delta_h -193.685 #kJ/mol - # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA - -analytic -2.96421E+1 0E+0 1.01169E+4 0E+0 0E+0 +Ca0.185K0.104Si3.574Al2.238Mg0.09Fe0.112O10(OH)2:4.576H2O = 0.185 Ca+2 + 0.09 Mg+2 + 0.104 K+ + 0.112 Fe+3 + 2.238 Al+3 - 7.704 H+ + 3.574 H4(SiO4) + 2.28 H2O + log_k 4.26 + delta_h -193.803 #kJ/mol +# Enthalpy of formation: -7059.450 kJ/mol 12GAI/BLA + -analytic -29.69283E+0 00E+0 10.12304E+3 00E+0 00E+0 + -Vm 220.67 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = 0.17 Ca+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 5.77 + delta_h -207.635 #kJ/mol +# Enthalpy of formation: -5737.910 kJ/mol 15BLA/VIE + -analytic -30.60609E+0 00E+0 10.84553E+3 00E+0 00E+0 + -Vm 134.1 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = 0.34 K+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 4.6 + delta_h -189.102 #kJ/mol +# Enthalpy of formation: -5749.860 kJ/mol 15BLA/VIE + -analytic -28.52925E+0 00E+0 98.77485E+2 00E+0 00E+0 + -Vm 133.22 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = 0.17 Mg+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 5.23 + delta_h -208.815 #kJ/mol +# Enthalpy of formation: -5723.810 kJ/mol 15BLA/VIE + -analytic -31.35282E+0 00E+0 10.90717E+3 00E+0 00E+0 + -Vm 130.11 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = 0.34 Na+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 5.1 + delta_h -197.72 #kJ/mol +# Enthalpy of formation: -5737.230 kJ/mol 15BLA/VIE + -analytic -29.53906E+0 00E+0 10.32763E+3 00E+0 00E+0 + -Vm 132.49 + +BeO(cr) +BeO = -2 H+ + H2O + Be+2 + log_k 6.72 + delta_h -60.276 #kJ/mol +# Enthalpy of formation: -608.354 kJ/mol 98CHA + -analytic -38.39902E-1 00E+0 31.48435E+2 00E+0 00E+0 Berlinite -Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- - log_k -0.570 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 +Al(PO4) = Al+3 - 2 H+ + H2(PO4)- + log_k -0.57 #96FAL/REA + -analytic -57E-2 00E+0 00E+0 00E+0 00E+0 Berndtite -SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- - log_k -37.560 - delta_h 87.401 #kJ/mol - # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ - -analytic -2.2248E+1 0E+0 -4.56527E+3 0E+0 0E+0 +SnS2 = Sn+4 - 2 H+ + 2 HS- + log_k -37.56 + delta_h 87.389 #kJ/mol +# Enthalpy of formation: -151.500 kJ/mol 12GAM/GAJ + -analytic -22.2501E+0 00E+0 -45.64645E+2 00E+0 00E+0 Berthierine(FeII) -(Fe2Al)(SiAl)O5(OH)4 = 2.000Al+3 + 1.000H4(SiO4) + 2.000Fe+2 + 5.000H2O - 10.000H+ - log_k 34.560 - delta_h -376.684 #kJ/mol - # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE - -analytic -3.14321E+1 0E+0 1.96755E+4 0E+0 0E+0 +(Fe2Al)(SiAl)O5(OH)4 = 2 Fe+2 + 2 Al+3 - 10 H+ + H4(SiO4) + 5 H2O + log_k 34.61 + delta_h -377.274 #kJ/mol +# Enthalpy of formation: -3770.460 kJ/mol 15BLA/VIE + -analytic -31.48557E+0 00E+0 19.70639E+3 00E+0 00E+0 + -Vm 103.86 Berthierine(FeIII) -(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O - log_k 28.800 - delta_h -300.177 #kJ/mol - # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE - -analytic -2.37887E+1 0E+0 1.56793E+4 0E+0 0E+0 +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.33 Fe+3 + 2.34 Fe+2 + 0.99 Al+3 - 8.64 H+ + 1.34 H4(SiO4) + 3.64 H2O + log_k 28.85 + delta_h -301.216 #kJ/mol +# Enthalpy of formation: -3458.030 kJ/mol 15BLA/VIE + -analytic -23.92078E+0 00E+0 15.73361E+3 00E+0 00E+0 + -Vm 103.27 Berthierine_ISGS -(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.644Al+3 + 1.332H4(SiO4) + 1.440Fe+2 + 3.672H2O - 8.672H+ - log_k 27.930 - delta_h -318.385 #kJ/mol - # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 - -analytic -2.78486E+1 0E+0 1.66304E+4 0E+0 0E+0 +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157 Mg+2 + 0.182 Fe+3 + 1.44 Fe+2 + 1.644 Al+3 - 8.672 H+ + 1.332 H4(SiO4) + 3.672 H2O + log_k 27.94 + delta_h -319.002 #kJ/mol +# Enthalpy of formation: -3774.460 kJ/mol 13BLA/GAI2 + -analytic -27.94675E+0 00E+0 16.66263E+3 00E+0 00E+0 + -Vm 101.16 Berthierine_Lorraine -Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O - log_k 1.030 - delta_h -162.510 #kJ/mol - # Enthalpy of formation: -3732.9 #kJ/mol #08GAI - -analytic -2.74405E+1 0E+0 8.48848E+3 0E+0 0E+0 +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.37 Mg+2 + 0.936 Fe+3 + 0.608 Fe+2 + 1.052 Al+3 - 7.92 H+ + 1.52 H4(SiO4) + 2.92 H2O + log_k 1.01 + delta_h -163.677 #kJ/mol +# Enthalpy of formation: -3732.900 kJ/mol 08GAI + -analytic -27.66498E+0 00E+0 85.49445E+2 00E+0 00E+0 + -Vm 103.8 + +BeSO4(alfa,cr) +BeSO4 = SO4-2 + Be+2 + log_k 6.12 + delta_h -91.34 #kJ/mol +# Enthalpy of formation: -1200.800 kJ/mol 98CHA + -analytic -98.82081E-1 00E+0 47.7102E+2 00E+0 00E+0 Bieberite -CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O - log_k -2.350 - delta_h 11.840 #kJ/mol - # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ - -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 +CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.35 + delta_h 11.84 #kJ/mol +# Enthalpy of formation: -2979.590 kJ/mol 74NAU/RYZ + -analytic -27.5721E-2 00E+0 -61.84463E+1 00E+0 00E+0 Bischofite -MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O - log_k 4.460 #84HAR/MOL - delta_h -8.710 #kJ/mol - # Enthalpy of formation: -2507.43 #kJ/mol - -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 +MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O + log_k 4.46 #84HAR/MOL + delta_h -8.71 #kJ/mol +# Enthalpy of formation: -2507.430 kJ/mol 84HAR/MOL + -analytic 29.34074E-1 00E+0 45.4955E+1 00E+0 00E+0 Bloedite -Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O - log_k -2.350 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 +Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O + log_k -2.35 #84HAR/MOL + -analytic -23.5E-1 00E+0 00E+0 00E+0 00E+0 Boehmite -AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O - log_k 7.620 - delta_h -113.660 #kJ/mol - # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM - -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 +AlO(OH) = Al+3 - 3 H+ + 2 H2O + log_k 7.62 + delta_h -113.66 #kJ/mol +# Enthalpy of formation: -996.400 kJ/mol 95ROB/HEM + -analytic -12.29238E+0 00E+0 59.36875E+2 00E+0 00E+0 + +Br2(l) +Br2 = -2 e- + 2 Br- + log_k -36.39 + delta_h 242.82 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 61.50238E-1 00E+0 -12.68337E+3 00E+0 00E+0 + +Brochantite +Cu4SO4(OH)6 = 4 Cu+2 - 6 H+ + SO4-2 + 6 H2O + log_k 15.54 + delta_h -176.191 #kJ/mol +# Enthalpy of formation: -2188.527 kJ/mol + -analytic -15.32734E+0 00E+0 92.03097E+2 00E+0 00E+0 Brucite -Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O - log_k 17.100 #03ALT/MET - delta_h -114.160 #kJ/mol - # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM - -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 +Mg(OH)2 = Mg+2 - 2 H+ + 2 H2O + log_k 17.1 #03ALT/MET + delta_h -114.16 #kJ/mol +# Enthalpy of formation: -924.500 kJ/mol 95ROB/HEM + -analytic -28.99973E-1 00E+0 59.62992E+2 00E+0 00E+0 + -Vm 24.63 Brushite -Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O - log_k 0.600 #84NAN - delta_h -7.375 #kJ/mol - # Enthalpy of formation: -2409.885 #kJ/mol - -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 +Ca(HPO4):2H2O = Ca+2 - H+ + H2(PO4)- + 2 H2O + log_k 0.6 #84NAN + delta_h -7.375 #kJ/mol +# Enthalpy of formation: -2409.884 kJ/mol + -analytic -69.20445E-2 00E+0 38.52231E+1 00E+0 00E+0 Bunsenite -NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O - log_k 12.480 - delta_h -101.142 #kJ/mol - # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG - -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 +NiO = Ni+2 - 2 H+ + H2O + log_k 12.48 + delta_h -101.142 #kJ/mol +# Enthalpy of formation: -239.700 kJ/mol 05GAM/BUG + -analytic -52.39318E-1 00E+0 52.83015E+2 00E+0 00E+0 Burkeite -Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 - log_k -0.770 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 +Na6(CO3)(SO4)2 = 6 Na+ + CO3-2 + 2 SO4-2 + log_k -0.77 #84HAR/MOL + -analytic -77E-2 00E+0 00E+0 00E+0 00E+0 C(cr) -C = 2.000H+ + 1.000CO3-2 - 1.000H2O - 1.000O2 - log_k 53.830 - delta_h -377.266 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -1.22641E+1 0E+0 1.97059E+4 0E+0 0E+0 +C = 6 H+ + 4 e- + CO3-2 - 3 H2O + log_k -32.15 + delta_h 182.26 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -21.94186E-2 00E+0 -95.20103E+2 00E+0 00E+0 C2SH(alpha) -Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O - log_k 35.540 - delta_h -198.104 #kJ/mol - # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 - -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 +Ca2(HSiO4)(OH) = 2 Ca+2 - 4 H+ + H4(SiO4) + H2O + log_k 35.54 + delta_h -198.104 #kJ/mol +# Enthalpy of formation: -2634.920 kJ/mol 10BLA/BOU1 + -analytic 83.3669E-2 00E+0 10.34769E+3 00E+0 00E+0 + -Vm 71.12 C3AH6 -Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O - log_k 80.320 #10BLA/BOU2 - delta_h -584.260 #kJ/mol - # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV - -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 +Ca3Al2(OH)12 = 3 Ca+2 + 2 Al+3 - 12 H+ + 12 H2O + log_k 80.32 #10BLA/BOU2 + delta_h -584.26 #kJ/mol +# Enthalpy of formation: -5551.500 kJ/mol 99SCH/NAV + -analytic -22.03796E+0 00E+0 30.51803E+3 00E+0 00E+0 + -Vm 149.52 C3FH6 -Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O - log_k 72.390 - delta_h -509.370 #kJ/mol - # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 - -analytic -1.68477E+1 0E+0 2.66062E+4 0E+0 0E+0 +Ca3Fe2(OH)12 = 3 Ca+2 + 2 Fe+3 - 12 H+ + 12 H2O + log_k 72.33 + delta_h -511.482 #kJ/mol +# Enthalpy of formation: -4647.590 kJ/mol 10BLA/BOU2 + -analytic -17.2778E+0 00E+0 26.71657E+3 00E+0 00E+0 + -Vm 154.5 C4AH13 -Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O - log_k 103.650 #10BLA/BOU2 - delta_h -647.400 #kJ/mol - # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE - -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 +Ca4Al2(OH)14:6H2O = 4 Ca+2 + 2 Al+3 - 14 H+ + 20 H2O + log_k 103.65 #10BLA/BOU2 + delta_h -647.4 #kJ/mol +# Enthalpy of formation: -8318.000 kJ/mol 76HOU/STE + -analytic -97.69611E-1 00E+0 33.81606E+3 00E+0 00E+0 + -Vm 269.2 C4FH13 -Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O - log_k 95.160 - delta_h -569.200 #kJ/mol - # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 - -analytic -4.55941E+0 0E+0 2.97313E+4 0E+0 0E+0 - -CSH0.8 -Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O - log_k 11.050 #10BLA/BOU1 - delta_h -47.646 #kJ/mol - # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 - -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 - -CSH1.2 -Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O - log_k 19.300 #10BLA/BOU1 - delta_h -88.600 #kJ/mol - # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 - -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 - -CSH1.6 -Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O - log_k 28.000 #10BLA/BOU1 - delta_h -133.313 #kJ/mol - # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 - -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 +Ca4Fe2(OH)14:6H2O = 4 Ca+2 + 2 Fe+3 - 14 H+ + 20 H2O + log_k 95.08 + delta_h -571.312 #kJ/mol +# Enthalpy of formation: -7417.400 kJ/mol 10BLA/BOU2 + -analytic -50.09566E-1 00E+0 29.8417E+3 00E+0 00E+0 + -Vm 274.4 Ca(Adipate)(s) -Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 - log_k -3.300 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 +Ca(Adipate) = Ca+2 + Adipate-2 + log_k -3.3 #12GRI/GAR2 + -analytic -33E-1 00E+0 00E+0 00E+0 00E+0 + +Ca(cr) +Ca = Ca+2 + 2 e- + log_k 96.85 + delta_h -543 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 17.20484E-1 00E+0 28.36287E+3 00E+0 00E+0 Ca(HGlu)2(s) -Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- - log_k -4.190 #99VAN/GLA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 +Ca(HGlu)2 = Ca+2 + 2 HGlu- + log_k -4.19 #99VAN/GLA + -analytic -41.9E-1 00E+0 00E+0 00E+0 00E+0 Ca(HIsa)2(cr) -Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- - log_k -6.400 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 +Ca(HIsa)2 = Ca+2 + 2 HIsa- + log_k -6.4 #05HUM/AND + -analytic -64E-1 00E+0 00E+0 00E+0 00E+0 Ca(HPO4)(s) -Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- - log_k 0.300 #84NAN - delta_h -24.098 #kJ/mol - # Enthalpy of formation: -1821.502 #kJ/mol - -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 +Ca(HPO4) = Ca+2 - H+ + H2(PO4)- + log_k 0.3 #84NAN + delta_h -24.098 #kJ/mol +# Enthalpy of formation: -1821.502 kJ/mol + -analytic -39.21788E-1 00E+0 12.58726E+2 00E+0 00E+0 Ca(NO3)2(s) -Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- - log_k 5.890 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 +Ca(NO3)2 = Ca+2 + 2 NO3- + log_k 5.89 #96FAL/REA + -analytic 58.9E-1 00E+0 00E+0 00E+0 00E+0 Ca(Ox):2H2O(s) -Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O - log_k -8.300 #05HUM/AND - delta_h 25.200 #kJ/mol - # Enthalpy of formation: -1970.52 #kJ/mol - -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 +Ca(Ox):2H2O = Ca+2 + Ox-2 + 2 H2O + log_k -8.3 #05HUM/AND + delta_h 25.2 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1970.520 kJ/mol + -analytic -38.8515E-1 00E+0 -13.16288E+2 00E+0 00E+0 Ca(Ox):3H2O(s) -Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O - log_k -8.190 #05HUM/AND - delta_h 29.700 #kJ/mol - # Enthalpy of formation: -2260.85 #kJ/mol - -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 +Ca(Ox):3H2O = Ca+2 + Ox-2 + 3 H2O + log_k -8.19 #05HUM/AND + delta_h 29.7 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2260.850 kJ/mol + -analytic -29.86783E-1 00E+0 -15.51339E+2 00E+0 00E+0 Ca(Ox):H2O(s) -Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O - log_k -8.730 #05HUM/AND - delta_h 21.500 #kJ/mol - # Enthalpy of formation: -1680.99 #kJ/mol - -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 - -Ca(SO3)(s) -Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 - log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 +Ca(Ox):H2O = Ca+2 + Ox-2 + H2O + log_k -8.73 #05HUM/AND + delta_h 21.5 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1680.990 kJ/mol + -analytic -49.63362E-1 00E+0 -11.23023E+2 00E+0 00E+0 Ca(SeO3):H2O(s) -Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O - log_k -6.400 #05OLI/NOL - delta_h -11.190 #kJ/mol - # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL - -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 +Ca(SeO3):H2O = Ca+2 + SeO3-2 + H2O + log_k -6.4 #05OLI/NOL + delta_h -11.19 #kJ/mol +# Enthalpy of formation: -1324.800 kJ/mol 05OLI/NOL + -analytic -83.60404E-1 00E+0 58.44944E+1 00E+0 00E+0 Ca(SeO4):2H2O(s) -Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O - log_k -2.680 #05OLI/NOL - delta_h -9.160 #kJ/mol - # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL - -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 +Ca(SeO4):2H2O = Ca+2 + SeO4-2 + 2 H2O + log_k -2.68 #05OLI/NOL + delta_h -9.16 #kJ/mol +# Enthalpy of formation: -1709.000 kJ/mol 05OLI/NOL + -analytic -42.84763E-1 00E+0 47.84601E+1 00E+0 00E+0 -Ca(s) -Ca = 1.000Ca+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 139.840 - delta_h -822.763 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -4.30168E+0 0E+0 4.29758E+4 0E+0 0E+0 +Ca(SO3)(s) +Ca(SO3) = Ca+2 + SO3-2 + log_k -6.5 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + -analytic -65E-1 00E+0 00E+0 00E+0 00E+0 + +Ca0.5NpO2(OH)2:1.3H2O(cr) +Ca0.5NpO2(OH)2:1.3H2O = 0.5 Ca+2 + NpO2+ - 2 H+ + 3.3 H2O + log_k 12.3 #20GRE/GAO + -analytic 12.3E+0 00E+0 00E+0 00E+0 00E+0 Ca2(Pyrophos)(s) -Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 - log_k -15.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 +Ca2(Pyrophos) = 2 Ca+2 + Pyrophos-4 + log_k -15.5 #88CHA/NEW + -analytic -15.5E+0 00E+0 00E+0 00E+0 00E+0 Ca2Cl2(OH)2:H2O(s) -Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O - log_k 26.530 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 +Ca2Cl2(OH)2:H2O = 2 Ca+2 - 2 H+ + 2 Cl- + 3 H2O + log_k 26.53 #84HAR/MOL + -analytic 26.53E+0 00E+0 00E+0 00E+0 00E+0 Ca2Fe2O5(s) -Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O - log_k 56.760 - delta_h -473.870 #kJ/mol - # Enthalpy of formation: -2138.3 #kJ/mol - -analytic -2.62583E+1 0E+0 2.47519E+4 0E+0 0E+0 +Ca2Fe2O5 = 2 Ca+2 + 2 Fe+3 - 10 H+ + 5 H2O + log_k 56.74 + delta_h -476.962 #kJ/mol +# Enthalpy of formation: -2138.300 kJ/mol 95ROB/HEM + -analytic -26.82016E+0 00E+0 24.91346E+3 00E+0 00E+0 Ca2ZrSi3O12(cr) -Ca2ZrSi3O12 = 2.000Ca+2 - 8.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 2.000H2O + 1.000O2 - log_k -154.250 - delta_h 764.444 #kJ/mol - # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR - -analytic -2.03254E+1 0E+0 -3.99296E+4 0E+0 0E+0 +Ca2ZrSi3O12 = 2 Ca+2 - 12 H+ - 4 e- + 3 H4(SiO4) + Zr+4 + log_k -68.27 + delta_h 204.918 #kJ/mol +# Enthalpy of formation: -6283.000 kJ/mol 05BRO/CUR + -analytic -32.36991E+0 00E+0 -10.70361E+3 00E+0 00E+0 Ca3(AsO4)2:xH2O -Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 - log_k -21.000 #11GRI/COL4 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 +Ca3(AsO4)2 = 3 Ca+2 + 2 AsO4-3 + log_k -21 #11GRI/COL4 + -analytic -21E+0 00E+0 00E+0 00E+0 00E+0 Ca3(Cit)2:4H2O(s) -Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O - log_k -17.900 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 +Ca3(Cit)2:4H2O = 3 Ca+2 + 2 Cit-3 + 4 H2O + log_k -17.9 #05HUM/AND + -analytic -17.9E+0 00E+0 00E+0 00E+0 00E+0 Ca3(PO4)2(alfa) -Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- - log_k 10.220 #84NAN - delta_h -125.300 #kJ/mol - # Enthalpy of formation: -4108.9 #kJ/mol - -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 +Ca3(PO4)2 = 3 Ca+2 - 4 H+ + 2 H2(PO4)- + log_k 10.22 #84NAN + delta_h -125.3 #kJ/mol +# Enthalpy of formation: -4108.898 kJ/mol + -analytic -11.73162E+0 00E+0 65.44875E+2 00E+0 00E+0 Ca3B2O6(s) -Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O - log_k 40.580 - delta_h -318.306 #kJ/mol - # Enthalpy of formation: -3429.266 #kJ/mol - -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 +Ca3B2O6 = 3 Ca+2 - 4 H+ + 2 B(OH)4- - 2 H2O + log_k 40.58 + delta_h -318.306 #kJ/mol +# Enthalpy of formation: -3429.266 kJ/mol + -analytic -15.18482E+0 00E+0 16.62628E+3 00E+0 00E+0 Ca3ZrSi2O9(cr) -Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O - log_k 47.870 - delta_h -416.718 #kJ/mol - # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR - -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 +Ca3ZrSi2O9 = 3 Ca+2 - 10 H+ + 2 H4(SiO4) + Zr+4 + H2O + log_k 47.87 + delta_h -416.718 #kJ/mol +# Enthalpy of formation: -5029.000 kJ/mol 05BRO/CUR + -analytic -25.13586E+0 00E+0 21.7667E+3 00E+0 00E+0 Ca4Al2O6(CrO4):15H2O(s) -Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O - log_k 71.360 #01PER/PAL - delta_h -545.980 #kJ/mol #01PER/PAL - # Enthalpy of formation: -9584.25 #kJ/mol - -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 +Ca4Al2O6(CrO4):15H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + CrO4-2 + 21 H2O + log_k 71.36 #01PER/PAL + delta_h -545.98 #kJ/mol 01PER/PAL +# Enthalpy of formation: -9584.250 kJ/mol + -analytic -24.29159E+0 00E+0 28.51852E+3 00E+0 00E+0 Ca4Cl2(OH)6:13H2O(s) -Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O - log_k 68.730 #84HAR/MOL - delta_h -271.930 #kJ/mol - # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA - -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 +Ca4Cl2(OH)6:13H2O = 4 Ca+2 - 6 H+ + 2 Cl- + 19 H2O + log_k 68.73 #84HAR/MOL + delta_h -271.93 #kJ/mol +# Enthalpy of formation: -7665.000 kJ/mol 82WAG/EVA + -analytic 21.08991E+0 00E+0 14.20389E+3 00E+0 00E+0 Ca4H(PO4)3:2.5H2O(s) -Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O - log_k 11.810 #84NAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 +Ca4H(PO4)3:2.5H2O = 4 Ca+2 - 5 H+ + 3 H2(PO4)- + 2.5 H2O + log_k 11.81 #84NAN + -analytic 11.81E+0 00E+0 00E+0 00E+0 00E+0 Ca6(Al(OH)6)2(CrO4)3:26H2O(s) -Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O - log_k 60.280 #00PER/PAL - delta_h -509.590 #kJ/mol #00PER/PAL - # Enthalpy of formation: -17323.75 #kJ/mol - -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6 Ca+2 + 2 Al+3 - 12 H+ + 3 CrO4-2 + 38 H2O + log_k 60.28 #00PER/PAL + delta_h -509.59 #kJ/mol 00PER/PAL +# Enthalpy of formation: -17323.750kJ/mol + -analytic -28.99634E+0 00E+0 26.61774E+3 00E+0 00E+0 CaB2O4(s) -CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O - log_k -2.180 - delta_h -58.908 #kJ/mol - # Enthalpy of formation: -2031.004 #kJ/mol - -analytic -1.25002E+1 0E+0 3.07697E+3 0E+0 0E+0 +CaB2O4 = Ca+2 + 2 B(OH)4- - 4 H2O + log_k -2.18 + delta_h -58.894 #kJ/mol +# Enthalpy of formation: -2031.019 kJ/mol + -analytic -12.49779E+0 00E+0 30.76248E+2 00E+0 00E+0 CaB4O7(s) -CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O - log_k -23.440 - delta_h 9.373 #kJ/mol - # Enthalpy of formation: -3360.367 #kJ/mol - -analytic -2.17979E+1 0E+0 -4.89585E+2 0E+0 0E+0 - -CaCO3:H2O(s) -CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O - log_k -7.600 #73HUL/TUR - delta_h -5.770 #kJ/mol - # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR - -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 +CaB4O7 = Ca+2 + 2 H+ + 4 B(OH)4- - 9 H2O + log_k -23.44 + delta_h 9.371 #kJ/mol +# Enthalpy of formation: -3360.367 kJ/mol + -analytic -21.79827E+0 00E+0 -48.94814E+1 00E+0 00E+0 CaCl2:2H2O(cr) -CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O - log_k 7.950 - delta_h -44.790 #kJ/mol - # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR - -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 +CaCl2:2H2O = Ca+2 + 2 Cl- + 2 H2O + log_k 7.95 + delta_h -44.79 #kJ/mol +# Enthalpy of formation: -1404.030 kJ/mol 87GAR/PAR + -analytic 10.31288E-2 00E+0 23.39545E+2 00E+0 00E+0 CaCl2:4H2O(cr) -CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O - log_k 5.350 - delta_h -11.310 #kJ/mol - # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR - -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 +CaCl2:4H2O = Ca+2 + 2 Cl- + 4 H2O + log_k 5.35 + delta_h -11.31 #kJ/mol +# Enthalpy of formation: -2009.170 kJ/mol 87GAR/PAR + -analytic 33.68573E-1 00E+0 59.07624E+1 00E+0 00E+0 CaCl2:H2O(s) -CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O - log_k 7.850 - delta_h -52.160 #kJ/mol - # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR - -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 +CaCl2:H2O = Ca+2 + 2 Cl- + H2O + log_k 7.85 + delta_h -52.16 #kJ/mol +# Enthalpy of formation: -1110.830 kJ/mol 87GAR/PAR + -analytic -12.8804E-1 00E+0 27.24507E+2 00E+0 00E+0 + +CaCO3:H2O(s) +CaCO3:H2O = Ca+2 + CO3-2 + H2O + log_k -7.6 #73HUL/TUR + delta_h -5.77 #kJ/mol +# Enthalpy of formation: -1498.290 kJ/mol 73HUL/TUR + -analytic -86.10861E-1 00E+0 30.13881E+1 00E+0 00E+0 CaCrO4(s) -CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 - log_k -3.150 #03DEA - delta_h -22.814 #kJ/mol - # Enthalpy of formation: -1399.186 #kJ/mol - -analytic -7.14684E+0 0E+0 1.19166E+3 0E+0 0E+0 - -CaF2:6H2O(s) -CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O - log_k -5.480 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 - -CaFe2O4(s) -CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O - log_k 21.240 #79ROB - delta_h -263.980 #kJ/mol - # Enthalpy of formation: -1520.34 #kJ/mol - -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 - -CaI2(s) -CaI2 = 1.000Ca+2 + 2.000I- - log_k 22.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 - -CaMg3(CO3)4(s) -CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 - log_k -30.810 # - delta_h -112.340 #kJ/mol - # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB - -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 - -CaMoO4(s) -CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 - log_k -7.900 - delta_h 1.424 #kJ/mol - # Enthalpy of formation: -1541.424 #kJ/mol - -analytic -7.65053E+0 0E+0 -7.43806E+1 0E+0 0E+0 - -CaO(cr) -CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O - log_k 32.700 - delta_h -193.910 #kJ/mol - # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG - -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 - -CaSn(OH)6(s) -CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O - log_k -0.740 #Log K¿ estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 - -CaU2O7:3H2O(cr) -CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O - log_k 23.400 #05ALT/NEC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 +CaCrO4 = Ca+2 + CrO4-2 + log_k -3.15 #03DEA + delta_h -22.807 #kJ/mol +# Enthalpy of formation: -1399.193 kJ/mol + -analytic -71.45615E-1 00E+0 11.91293E+2 00E+0 00E+0 Cadmoselite -CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- - log_k -18.680 - delta_h 81.480 #kJ/mol - # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL - -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 +CdSe = Cd+2 - H+ + HSe- + log_k -18.68 + delta_h 81.48 #kJ/mol +# Enthalpy of formation: -143.100 kJ/mol 05OLI/NOL + -analytic -44.05317E-1 00E+0 -42.55997E+2 00E+0 00E+0 + +CaF2:6H2O(s) +CaF2:6H2O = Ca+2 + 2 F- + 6 H2O + log_k -5.48 #96FAL/REA + -analytic -54.8E-1 00E+0 00E+0 00E+0 00E+0 + +CaFe2O4(s) +CaFe2O4 = Ca+2 + 2 Fe+3 - 8 H+ + 4 H2O + log_k 21.24 #79ROB + delta_h -263.98 #kJ/mol 79ROB +# Enthalpy of formation: -1522.452 kJ/mol + -analytic -25.00731E+0 00E+0 13.78864E+3 00E+0 00E+0 + +CaI2(s) +CaI2 = Ca+2 + 2 I- + log_k 22.5 #96FAL/REA + -analytic 22.5E+0 00E+0 00E+0 00E+0 00E+0 Calcite -CaCO3 = 1.000Ca+2 + 1.000CO3-2 - log_k -8.480 #82PLUM/BUS - delta_h -10.620 #kJ/mol #82PLUM/BUS - # Enthalpy of formation: -1207.61 #kJ/mol - -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 +CaCO3 = Ca+2 + CO3-2 + log_k -8.48 #82PLUM/BUS + delta_h -10.62 #kJ/mol 82PLUM/BUS +# Enthalpy of formation: -1207.610 kJ/mol + -analytic -10.34054E+0 00E+0 55.47212E+1 00E+0 00E+0 + -Vm 36.93 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = Ca+2 + 3 Mg+2 + 4 CO3-2 + log_k -30.81 + delta_h -112.34 #kJ/mol +# Enthalpy of formation: -4532.580 kJ/mol 73HEM/ROB + -analytic -50.49112E+0 00E+0 58.67927E+2 00E+0 00E+0 + +CaMoO4(s) +CaMoO4 = Ca+2 + MoO4-2 + log_k -7.9 + delta_h 1.427 #kJ/mol +# Enthalpy of formation: -1541.427 kJ/mol + -analytic -76.5E-1 00E+0 -74.5374E+0 00E+0 00E+0 + +CaO(cr) +CaO = Ca+2 - 2 H+ + H2O + log_k 32.7 + delta_h -193.91 #kJ/mol +# Enthalpy of formation: -634.920 kJ/mol 89COX/WAG + -analytic -12.71574E-1 00E+0 10.12862E+3 00E+0 00E+0 Carnallite -KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O - log_k 4.330 #84HAR/MOL - delta_h 9.339 #kJ/mol - # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ - -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 +KMgCl3:6H2O = Mg+2 + K+ + 3 Cl- + 6 H2O + log_k 4.33 #84HAR/MOL + delta_h 9.339 #kJ/mol +# Enthalpy of formation: -2944.699 kJ/mol 74NAU/RYZ + -analytic 59.66123E-1 00E+0 -48.78099E+1 00E+0 00E+0 + +CaSn(OH)6(s) +CaSn(OH)6 = Ca+2 + Sn+4 - 6 H+ + 6 H2O + log_k -0.74 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + -analytic -74E-2 00E+0 00E+0 00E+0 00E+0 Cassiterite -SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O - log_k -15.600 - delta_h -25.529 #kJ/mol - # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ - -analytic -2.00725E+1 0E+0 1.33347E+3 0E+0 0E+0 +SnO2 = Sn+4 - 4 H+ + 2 H2O + log_k -15.6 + delta_h -25.541 #kJ/mol +# Enthalpy of formation: -577.630 kJ/mol 12GAM/GAJ + -analytic -20.07459E+0 00E+0 13.34099E+2 00E+0 00E+0 Cattierite -CoS2 = 1.000Co+2 + 2.000HS- - 1.000H2O + 0.500O2 - log_k -62.970 - delta_h 340.463 #kJ/mol - # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM - -analytic -3.32353E+0 0E+0 -1.77836E+4 0E+0 0E+0 +CoS2 = Co+2 - 2 H+ - 2 e- + 2 HS- + log_k -19.98 + delta_h 60.7 #kJ/mol +# Enthalpy of formation: -150.900 kJ/mol 95ROB/HEM + -analytic -93.45816E-1 00E+0 -31.70582E+2 00E+0 00E+0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = Ca+2 + 2 UO2+2 - 6 H+ + 6 H2O + log_k 23.4 #05ALT/NEC + -analytic 23.4E+0 00E+0 00E+0 00E+0 00E+0 Cd(CO3)(s) -Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 - log_k -12.100 #91RAI/FEL1 - delta_h 1.482 #kJ/mol - # Enthalpy of formation: -752.632 #kJ/mol - -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 - -Cd(OH)2(s) -Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O - log_k 13.860 #91RAI/FEL1 - delta_h -87.730 #kJ/mol - # Enthalpy of formation: -559.85 #kJ/mol - -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 - -Cd(SO4)(cr) -Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 - log_k -0.160 - delta_h -51.980 #kJ/mol - # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA - -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 - -Cd(SO4):2.67H2O(cr) -Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O - log_k -1.550 - delta_h -20.126 #kJ/mol - # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG - -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 - -Cd(SeCn)2(cr) -Cd(SeCn)2 = 1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 - log_k -117.730 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.1773E+2 0E+0 0E+0 0E+0 0E+0 +Cd(CO3) = Cd+2 + CO3-2 + log_k -12.1 #91RAI/FEL1 + delta_h 1.482 #kJ/mol +# Enthalpy of formation: -752.633 kJ/mol + -analytic -11.84036E+0 00E+0 -77.41025E+0 00E+0 00E+0 Cd(cr) -Cd = 1.000Cd+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 56.610 - delta_h -355.683 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -5.7029E+0 0E+0 1.85786E+4 0E+0 0E+0 +Cd = Cd+2 + 2 e- + log_k 13.62 + delta_h -75.92 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 31.93869E-2 00E+0 39.65578E+2 00E+0 00E+0 + +Cd(OH)2(s) +Cd(OH)2 = Cd+2 - 2 H+ + 2 H2O + log_k 13.86 #91RAI/FEL1 + delta_h -87.73 #kJ/mol +# Enthalpy of formation: -559.850 kJ/mol + -analytic -15.09636E-1 00E+0 45.82457E+2 00E+0 00E+0 + +Cd(SO4)(cr) +Cd(SO4) = Cd+2 + SO4-2 + log_k -0.16 + delta_h -51.98 #kJ/mol +# Enthalpy of formation: -933.280 kJ/mol 82WAG/EVA + -analytic -92.66505E-1 00E+0 27.15104E+2 00E+0 00E+0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.55 + delta_h -20.126 #kJ/mol +# Enthalpy of formation: -1728.300 kJ/mol 89COX/WAG + -analytic -50.75924E-1 00E+0 10.51254E+2 00E+0 00E+0 Cd3(AsO4)2(s) -Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 - log_k -32.620 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 +Cd3(AsO4)2 = 3 Cd+2 + 2 AsO4-3 + log_k -32.62 + -analytic -32.62E+0 00E+0 00E+0 00E+0 00E+0 Cd3(PO4)2(s) -Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- - log_k 8.970 - delta_h -206.960 #kJ/mol - # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM - -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 +Cd3(PO4)2 = 3 Cd+2 - 4 H+ + 2 H2(PO4)- + log_k 8.97 + delta_h -206.96 #kJ/mol +# Enthalpy of formation: -2626.000 kJ/mol 01BEN/JEM + -analytic -27.28784E+0 00E+0 10.81027E+3 00E+0 00E+0 Cd5(PO4)3Cl(cr) -Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- - log_k 12.670 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 +Cd5(PO4)3Cl = 5 Cd+2 - 6 H+ + Cl- + 3 H2(PO4)- + log_k 12.67 + -analytic 12.67E+0 00E+0 00E+0 00E+0 00E+0 Cd5(PO4)3OH(cr) -Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k 19.840 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 +Cd5(PO4)3OH = 5 Cd+2 - 7 H+ + 3 H2(PO4)- + H2O + log_k 19.84 + -analytic 19.84E+0 00E+0 00E+0 00E+0 00E+0 CdB2O4(s) -CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O - log_k -8.640 #91BAL/NOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 +CdB2O4 = Cd+2 + 2 B(OH)4- - 4 H2O + log_k -8.64 #91BAL/NOR + -analytic -86.4E-1 00E+0 00E+0 00E+0 00E+0 CdCl2(s) -CdCl2 = 1.000Cd+2 + 2.000Cl- - log_k -0.660 - delta_h -18.580 #kJ/mol - # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ - -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 +CdCl2 = Cd+2 + 2 Cl- + log_k -0.66 + delta_h -18.58 #kJ/mol +# Enthalpy of formation: -391.500 kJ/mol 74NAU/RYZ + -analytic -39.15076E-1 00E+0 97.0501E+1 00E+0 00E+0 CdCl2:2.5H2O(s) -CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O - log_k -1.900 - delta_h 7.285 #kJ/mol - # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA - -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 +CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.9 + delta_h 7.285 #kJ/mol +# Enthalpy of formation: -1131.940 kJ/mol 82WAG/EVA + -analytic -62.37228E-2 00E+0 -38.05221E+1 00E+0 00E+0 CdCl2:H2O(cr) -CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O - log_k -1.690 - delta_h -7.470 #kJ/mol - # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA - -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 +CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.69 + delta_h -7.47 #kJ/mol +# Enthalpy of formation: -688.440 kJ/mol 82WAG/EVA + -analytic -29.98688E-1 00E+0 39.01853E+1 00E+0 00E+0 CdO(s) -CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O - log_k 15.100 - delta_h -103.400 #kJ/mol - # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG - -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 +CdO = Cd+2 - 2 H+ + H2O + log_k 15.1 + delta_h -103.4 #kJ/mol +# Enthalpy of formation: -258.350 kJ/mol 89COX/WAG + -analytic -30.14902E-1 00E+0 54.00958E+2 00E+0 00E+0 CdS(s) -CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- - log_k -14.820 #99WAN/TES - delta_h 56.570 #kJ/mol - # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV - -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 +CdS = Cd+2 - H+ + HS- + log_k -14.82 #99WAN/TES + delta_h 56.57 #kJ/mol +# Enthalpy of formation: -148.790 kJ/mol 06DEO/NAV + -analytic -49.09361E-1 00E+0 -29.54857E+2 00E+0 00E+0 CdSiO3(cr) -CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 7.790 - delta_h -62.194 #kJ/mol - # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA - -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 +CdSiO3 = Cd+2 - 2 H+ + H4(SiO4) - H2O + log_k 7.79 + delta_h -62.194 #kJ/mol +# Enthalpy of formation: -1189.090 kJ/mol 77BAR/KNA + -analytic -31.05921E-1 00E+0 32.48619E+2 00E+0 00E+0 Celadonite-Fe -KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 10.220 - delta_h -103.866 #kJ/mol - # Enthalpy of formation: -5478.13 #kJ/mol #02 - -analytic -7.97652E+0 0E+0 5.42529E+3 0E+0 0E+0 +KFeAlSi4O10(OH)2 = K+ + Fe+2 + Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 6.45 + delta_h -104.161 #kJ/mol +# Enthalpy of formation: -5478.130 kJ/mol 02PAR/VID + -analytic -11.79822E+0 00E+0 54.40708E+2 00E+0 00E+0 + -Vm 143.01 Celadonite-Mg -KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 10.220 - delta_h -124.256 #kJ/mol - # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID - -analytic -1.15487E+1 0E+0 6.49033E+3 0E+0 0E+0 +KMgAlSi4O10(OH)2 = Mg+2 + K+ + Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 10.2 + delta_h -124.256 #kJ/mol +# Enthalpy of formation: -5834.740 kJ/mol 02PAR/VID + -analytic -11.56872E+0 00E+0 64.90343E+2 00E+0 00E+0 + -Vm 139.62 Celestite -Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 - log_k -6.620 #06BLA/IGN - delta_h -2.451 #kJ/mol - # Enthalpy of formation: -1457.788 #kJ/mol - -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 +Sr(SO4) = Sr+2 + SO4-2 + log_k -6.62 #06BLA/IGN + delta_h -2.451 #kJ/mol +# Enthalpy of formation: -1457.789 kJ/mol + -analytic -70.49397E-1 00E+0 12.80246E+1 00E+0 00E+0 + -Vm 46.25 Cerussite -Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 - log_k -13.290 - delta_h 27.414 #kJ/mol - # Enthalpy of formation: -701.723 #kJ/mol - -analytic -8.48728E+0 0E+0 -1.43193E+3 0E+0 0E+0 +Pb(CO3) = Pb+2 + CO3-2 + log_k -13.29 + delta_h 27.425 #kJ/mol +# Enthalpy of formation: -701.735 kJ/mol + -analytic -84.85346E-1 00E+0 -14.32508E+2 00E+0 00E+0 Chabazite -CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O - log_k 11.540 - delta_h -209.796 #kJ/mol - # Enthalpy of formation: -7826.44 #kJ/mol #09BLA - -analytic -2.52146E+1 0E+0 1.09584E+4 0E+0 0E+0 +CaAl2Si4O12:6H2O = Ca+2 + 2 Al+3 - 8 H+ + 4 H4(SiO4) + 2 H2O + log_k 11.52 + delta_h -209.796 #kJ/mol +# Enthalpy of formation: -7826.440 kJ/mol 09BLA + -analytic -25.23468E+0 00E+0 10.95841E+3 00E+0 00E+0 + -Vm 251.16 + +Chalcanthite +CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.69 + delta_h 6.108 #kJ/mol +# Enthalpy of formation: -2279.696 kJ/mol + -analytic -16.19924E-1 00E+0 -31.90431E+1 00E+0 00E+0 + +Chalcocite +Cu2S = 2 Cu+ - H+ + HS- + log_k -34.02 #94THO/HEL + delta_h 204.317 #kJ/mol +# Enthalpy of formation: -79.440 kJ/mol + -analytic 17.74802E-1 00E+0 -10.67222E+3 00E+0 00E+0 + +Chalcocyanite +CuSO4 = Cu+2 + SO4-2 + log_k 2.94 + delta_h -73.025 #kJ/mol +# Enthalpy of formation: -771.415 kJ/mol + -analytic -98.53431E-1 00E+0 38.14361E+2 00E+0 00E+0 Chamosite -Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O - log_k 47.600 - delta_h -504.512 #kJ/mol - # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR - -analytic -4.07866E+1 0E+0 2.63525E+4 0E+0 0E+0 +Fe5Al2Si3O10(OH)8 = 5 Fe+2 + 2 Al+3 - 16 H+ + 3 H4(SiO4) + 6 H2O + log_k 47.68 + delta_h -505.987 #kJ/mol +# Enthalpy of formation: -7120.850 kJ/mol 05VID/PAR + -analytic -40.96512E+0 00E+0 26.42954E+3 00E+0 00E+0 + -Vm 215.88 Chloroapatite -Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- - log_k 5.210 #68VAL/KOG - delta_h -132.541 #kJ/mol - # Enthalpy of formation: -6657.339 #kJ/mol - -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 +Ca5Cl(PO4)3 = 5 Ca+2 - 6 H+ + Cl- + 3 H2(PO4)- + log_k 5.21 #68VAL/KOG + delta_h -132.541 #kJ/mol +# Enthalpy of formation: -6657.337 kJ/mol + -analytic -18.01019E+0 00E+0 69.23099E+2 00E+0 00E+0 Chromite -FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O - log_k 15.120 - delta_h -268.820 #kJ/mol - # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM - -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 +FeCr2O4 = Fe+2 - 8 H+ + 2 Cr+3 + 4 H2O + log_k 15.14 + delta_h -269.115 #kJ/mol +# Enthalpy of formation: -1445.500 kJ/mol 95ROB/HEM + -analytic -32.00692E+0 00E+0 14.05686E+3 00E+0 00E+0 + +Chukanovite +Fe2(OH)2CO3 = 2 Fe+2 - 2 H+ + CO3-2 + 2 H2O + log_k 2.97 + -analytic 29.7E-1 00E+0 00E+0 00E+0 00E+0 + +Cinnabar +HgS = - H+ + HS- + Hg+2 + log_k -39.18 + delta_h 208.21 #kJ/mol +# Enthalpy of formation: -54.300 kJ/mol 95ROB/HEM + -analytic -27.03174E-1 00E+0 -10.87557E+3 00E+0 00E+0 Clarkeite -Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O - log_k 9.400 #08GOR/FEI - delta_h -106.300 #kJ/mol - # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL - -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 +Na(UO2)O(OH) = Na+ + UO2+2 - 3 H+ + 2 H2O + log_k 9.4 #08GOR/FEI + delta_h -106.3 #kJ/mol +# Enthalpy of formation: -1724.700 kJ/mol 06KUB/HEL + -analytic -92.22961E-1 00E+0 55.52436E+2 00E+0 00E+0 Claudetite -As2O3 = - 3.000H2O + 2.000H3(AsO3) - log_k -1.460 - delta_h 28.240 #kJ/mol - # Enthalpy of formation: -655.15 #kJ/mol - -analytic 3.48743E+0 0E+0 -1.47508E+3 0E+0 0E+0 +As2O3 = -3 H2O + 2 H3(AsO3) + log_k -1.46 + delta_h 28.238 #kJ/mol +# Enthalpy of formation: -655.150 kJ/mol + -analytic 34.87085E-1 00E+0 -14.74973E+2 00E+0 00E+0 Clausthalite -PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- - log_k -20.530 - delta_h 113.720 #kJ/mol - # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL - -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 +PbSe = Pb+2 - H+ + HSe- + log_k -20.53 + delta_h 113.72 #kJ/mol +# Enthalpy of formation: -98.500 kJ/mol 05OLI/NOL + -analytic -60.71112E-2 00E+0 -59.40009E+2 00E+0 00E+0 Clinochlore -Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O - log_k 61.720 - delta_h -600.772 #kJ/mol - # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR - -analytic -4.35306E+1 0E+0 3.13805E+4 0E+0 0E+0 +Mg5Al2Si3O10(OH)8 = 5 Mg+2 + 2 Al+3 - 16 H+ + 3 H4(SiO4) + 6 H2O + log_k 61.68 + delta_h -600.772 #kJ/mol +# Enthalpy of formation: -8909.590 kJ/mol 05VID/PAR + -analytic -43.57074E+0 00E+0 31.38051E+3 00E+0 00E+0 + -Vm 211.47 Clinoptilolite_Ca -Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O - log_k -2.350 #09BLA - delta_h -68.512 #kJ/mol - # Enthalpy of formation: -6924.658 #kJ/mol - -analytic -1.43528E+1 0E+0 3.57863E+3 0E+0 0E+0 +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.55 Ca+2 + 1.1 Al+3 - 4.4 H+ + 4.9 H4(SiO4) - 3.7 H2O + log_k -2.35 #09BLA + delta_h -68.491 #kJ/mol +# Enthalpy of formation: -6924.681 kJ/mol + -analytic -14.34911E+0 00E+0 35.77534E+2 00E+0 00E+0 + -Vm 209.66 Clinoptilolite_K -K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O - log_k -1.230 #09BLA - delta_h -60.128 #kJ/mol - # Enthalpy of formation: -6568.749 #kJ/mol - -analytic -1.1764E+1 0E+0 3.1407E+3 0E+0 0E+0 +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.1 K+ + 1.1 Al+3 - 4.4 H+ + 4.9 H4(SiO4) - 4.9 H2O + log_k -1.23 #09BLA + delta_h -60.121 #kJ/mol +# Enthalpy of formation: -6568.760 kJ/mol + -analytic -11.76275E+0 00E+0 31.40339E+2 00E+0 00E+0 + -Vm 210.73 Clinoptilolite_Na -Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O - log_k -0.090 #09BLA - delta_h -62.470 #kJ/mol - # Enthalpy of formation: -6782.091 #kJ/mol - -analytic -1.10343E+1 0E+0 3.26303E+3 0E+0 0E+0 - -Cm(CO3)(OH)(cr) -Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O - log_k -10.340 #estimated by correlation with Ln(III) and An(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 - -Cm(CO3)(OH):0.5H2O(s) -Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O - log_k -7.780 #estimated by correlation with Ln(III) and An(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 - -Cm(OH)3(am) -Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O - log_k 17.900 #estimated from ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 - -Cm(OH)3(cr) -Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O - log_k 15.600 #estimated from ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 - -Cm(PO4):xH2O(s) -Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 - log_k -4.970 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.1 Na+ + 1.1 Al+3 - 4.4 H+ + 4.9 H4(SiO4) - 4.1 H2O + log_k -0.09 #09BLA + delta_h -62.46 #kJ/mol +# Enthalpy of formation: -6782.105 kJ/mol + -analytic -11.03252E+0 00E+0 32.62513E+2 00E+0 00E+0 + -Vm 214.78 Cm(cr) -Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 168.795 #01KON2 - delta_h -1034.645 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -1.24667E+1 0E+0 5.40432E+4 0E+0 0E+0 +Cm = 3 e- + Cm+3 + log_k 104.31 + delta_h -615 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 01KON2 + -analytic -34.33375E-1 00E+0 32.12369E+3 00E+0 00E+0 -Cm2(CO3)3(am) -Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 +Cm(OH)3(am) +Cm(OH)3 = -3 H+ + Cm+3 + 3 H2O + log_k 17.8 #Estimated by correlation with An(III) in function of ionic radii. + -analytic 17.8E+0 00E+0 00E+0 00E+0 00E+0 + +Cm(OH)3(cr) +Cm(OH)3 = -3 H+ + Cm+3 + 3 H2O + log_k 15.67 #estimated from ionic radii + -analytic 15.67E+0 00E+0 00E+0 00E+0 00E+0 + +Cm(PO4):0.5H2O(am) +Cm(PO4):0.5H2O = -2 H+ + H2(PO4)- + Cm+3 + 0.5 H2O + log_k -4.97 #estimated by correlation with Ln(III) + -analytic -49.7E-1 00E+0 00E+0 00E+0 00E+0 + +Cm2(CO3)3(s) +Cm2(CO3)3 = 3 CO3-2 + 2 Cm+3 + log_k -34.3 #Estimated by correlation with An(III). + -analytic -34.3E+0 00E+0 00E+0 00E+0 00E+0 Cm2O3(cr) -Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O - log_k 53.100 - delta_h -403.490 #kJ/mol - # Enthalpy of formation: -1684 #kJ/mol #01KON2 - -analytic -1.75883E+1 0E+0 2.10757E+4 0E+0 0E+0 +Cm2O3 = -6 H+ + 2 Cm+3 + 3 H2O + log_k 52.97 + delta_h -403.49 #kJ/mol +# Enthalpy of formation: -1684.000 kJ/mol 01KON2 + -analytic -17.71841E+0 00E+0 21.07575E+3 00E+0 00E+0 CmCl3(cr) -CmCl3 = 3.000Cl- + 1.000Cm+3 - log_k 15.070 - delta_h -141.840 #kJ/mol - # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR - -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 +CmCl3 = 3 Cl- + Cm+3 + log_k 15.07 + delta_h -141.84 #kJ/mol +# Enthalpy of formation: -974.400 kJ/mol 85BAR/PAR + -analytic -97.79301E-1 00E+0 74.08819E+2 00E+0 00E+0 + +CmCO3OH(cr) +Cm(CO3)(OH) = - H+ + CO3-2 + Cm+3 + H2O + log_k -10.34 #Estimation. Correlation with An(III). + -analytic -10.34E+0 00E+0 00E+0 00E+0 00E+0 + +CmCO3OH(s) +CmOHCO3 = - H+ + CO3-2 + Cm+3 + H2O + log_k -6.15 #Estimated using the data for AmCO3OH(s). + -analytic -61.5E-1 00E+0 00E+0 00E+0 00E+0 + +CmCO3OH:0.5H2O(s) +Cm(CO3)(OH):0.5H2O = - H+ + CO3-2 + Cm+3 + 1.5 H2O + log_k -7.72 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -77.2E-1 00E+0 00E+0 00E+0 00E+0 CmF3(cr) -CmF3 = 3.000F- + 1.000Cm+3 - log_k -13.160 - delta_h -32.036 #kJ/mol - # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation - -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 +CmF3 = 3 F- + Cm+3 + log_k -13.16 + delta_h -32.036 #kJ/mol +# Enthalpy of formation: -1589.014 kJ/mol estimated by 97SVE/SHO equation + -analytic -18.77247E+0 00E+0 16.73357E+2 00E+0 00E+0 CmOCl(cr) -CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O - log_k 9.490 - delta_h -104.710 #kJ/mol - # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR - -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 - -CmOHCO3(am) -CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O - log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 - -Co(FeO2)2(alpha) -Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O - log_k 0.770 - delta_h -159.200 #kJ/mol - # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ - -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 - -Co(OH)2(s,blue) -Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O - log_k 13.800 #98PLY/ZHA1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 - -Co(OH)2(s,rose1) -Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O - log_k 12.200 #98PLY/ZHA1 - delta_h -88.460 #kJ/mol - # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 - -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 - -Co(OH)2(s,rose2) -Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O - log_k 13.200 #98PLY/ZHA1 - delta_h -93.560 #kJ/mol - # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 - -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 - -Co(SeO3):2H2O(s) -Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O - log_k -7.900 #05OLI/NOL - delta_h -20.860 #kJ/mol - # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL - -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 - -Co(SeO4):6H2O(s) -Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O - log_k -1.760 #05OLI/NOL - delta_h -3.299 #kJ/mol - # Enthalpy of formation: -2372.781 #kJ/mol - -analytic -2.33796E+0 0E+0 1.72319E+2 0E+0 0E+0 +CmOCl = -2 H+ + Cl- + Cm+3 + H2O + log_k 9.49 + delta_h -104.71 #kJ/mol +# Enthalpy of formation: -963.200 kJ/mol 85BAR/PAR + -analytic -88.54405E-1 00E+0 54.69384E+2 00E+0 00E+0 Co(cr) -Co = 1.000Co+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 52.730 - delta_h -337.363 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -6.37337E+0 0E+0 1.76217E+4 0E+0 0E+0 +Co = Co+2 + 2 e- + log_k 9.74 + delta_h -57.6 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 87FER + -analytic -35.10868E-2 00E+0 30.08658E+2 00E+0 00E+0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = 2 Fe+3 + Co+2 - 8 H+ + 4 H2O + log_k 0.73 + delta_h -161.312 #kJ/mol +# Enthalpy of formation: -1139.720 kJ/mol 74NAU/RYZ + -analytic -27.53065E+0 00E+0 84.25913E+2 00E+0 00E+0 + +Co(OH)2(s,blue) +Co(OH)2 = Co+2 - 2 H+ + 2 H2O + log_k 13.8 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). + -analytic 13.8E+0 00E+0 00E+0 00E+0 00E+0 + +Co(OH)2(s,rose1) +Co(OH)2 = Co+2 - 2 H+ + 2 H2O + log_k 12.2 #98PLY/ZHA1 + delta_h -88.46 #kJ/mol +# Enthalpy of formation: -540.800 kJ/mol 98PLY/ZHA1 + -analytic -32.97527E-1 00E+0 46.20588E+2 00E+0 00E+0 + +Co(OH)2(s,rose2) +Co(OH)2 = Co+2 - 2 H+ + 2 H2O + log_k 13.2 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). + delta_h -93.56 #kJ/mol +# Enthalpy of formation: -535.700 kJ/mol 98PLY/ZHA1 + -analytic -31.91008E-1 00E+0 48.86979E+2 00E+0 00E+0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = Co+2 + SeO3-2 + 2 H2O + log_k -7.9 #05OLI/NOL + delta_h -20.86 #kJ/mol +# Enthalpy of formation: -1115.560 kJ/mol 05OLI/NOL + -analytic -11.55452E+0 00E+0 10.89594E+2 00E+0 00E+0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = Co+2 + SeO4-2 + 6 H2O + log_k -1.76 #05OLI/NOL + delta_h -3.4 #kJ/mol +# Enthalpy of formation: -2372.678 kJ/mol + -analytic -23.55654E-1 00E+0 17.75944E+1 00E+0 00E+0 Co0.84Se(cr) -Co0.84Se = 0.840Co+2 - 0.680H+ + 1.000HSe- - 0.160H2O + 0.080O2 - log_k -16.178 - delta_h 66.078 #kJ/mol - # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL - -analytic -4.60203E+0 0E+0 -3.45149E+3 0E+0 0E+0 +Co0.84Se = 0.84 Co+2 - H+ - 0.32 e- + HSe- + log_k -9.3 + delta_h 21.316 #kJ/mol +# Enthalpy of formation: -55.400 kJ/mol 05OLI/NOL + -analytic -55.65597E-1 00E+0 -11.13412E+2 00E+0 00E+0 Co2SiO4(s) -Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) - log_k 7.350 - delta_h -99.394 #kJ/mol - # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA - -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 +Co2SiO4 = 2 Co+2 - 4 H+ + H4(SiO4) + log_k 7.35 + delta_h -99.394 #kJ/mol +# Enthalpy of formation: -1477.000 kJ/mol 82WAG/EVA + -analytic -10.06308E+0 00E+0 51.9171E+2 00E+0 00E+0 Co3(AsO4)2(s) -Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 - log_k -27.560 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 +Co3(AsO4)2 = 3 Co+2 + 2 AsO4-3 + log_k -27.56 + -analytic -27.56E+0 00E+0 00E+0 00E+0 00E+0 Co3(PO4)2(s) -Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- - log_k 4.360 #84VIE/TAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 +Co3(PO4)2 = 3 Co+2 - 4 H+ + 2 H2(PO4)- + log_k 4.36 #84VIE/TAR + -analytic 43.6E-1 00E+0 00E+0 00E+0 00E+0 Co3O4(s) -Co3O4 = 3.000Co+2 - 6.000H+ + 3.000H2O + 0.500O2 - log_k 11.870 - delta_h -117.537 #kJ/mol - # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM - -analytic -8.72157E+0 0E+0 6.13938E+3 0E+0 0E+0 +Co3O4 = 3 Co+2 - 8 H+ - 2 e- + 4 H2O + log_k 54.86 + delta_h -397.32 #kJ/mol +# Enthalpy of formation: -918.800 kJ/mol 95ROB/HEM + -analytic -14.74748E+0 00E+0 20.75347E+3 00E+0 00E+0 CoCl2(s) -CoCl2 = 1.000Co+2 + 2.000Cl- - log_k 8.470 - delta_h -79.220 #kJ/mol - # Enthalpy of formation: -312.54 #kJ/mol #98CHA - -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 +CoCl2 = Co+2 + 2 Cl- + log_k 8.47 + delta_h -79.22 #kJ/mol +# Enthalpy of formation: -312.540 kJ/mol 98CHA + -analytic -54.08748E-1 00E+0 41.37949E+2 00E+0 00E+0 CoCl2:6H2O(s) -CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O - log_k 2.540 #97MAR/SMI - delta_h 8.060 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -2114.8 #kJ/mol - -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 +CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.54 #97MAR/SMI + delta_h 8.06 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -2114.800 kJ/mol + -analytic 39.52051E-1 00E+0 -42.10031E+1 00E+0 00E+0 CoF2(s) -CoF2 = 1.000Co+2 + 2.000F- - log_k -1.390 - delta_h -56.770 #kJ/mol - # Enthalpy of formation: -671.53 #kJ/mol #98CHA - -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 - -CoHPO4(s) -CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- - log_k 0.490 #84VIE/TAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 - -CoO(s) -CoO = 1.000Co+2 - 2.000H+ + 1.000H2O - log_k 13.770 - delta_h -105.530 #kJ/mol - # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM - -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 - -CoS(alpha) -CoS = 1.000Co+2 - 1.000H+ + 1.000HS- - log_k -7.440 #90DYR/KRE - delta_h 11.836 #kJ/mol - # Enthalpy of formation: -85.736 #kJ/mol - -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 - -CoS(beta) -CoS = 1.000Co+2 - 1.000H+ + 1.000HS- - log_k -11.070 #90DYR/KRE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 - -CoSO4(s) -CoSO4 = 1.000Co+2 + 1.000SO4-2 - log_k 3.010 - delta_h -78.680 #kJ/mol - # Enthalpy of formation: -888.26 #kJ/mol #98CHA - -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 - -CoSO4:6H2O(s) -CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O - log_k -2.200 - delta_h 1.570 #kJ/mol - # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ - -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 - -CoSO4:H2O(s) -CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O - log_k -1.050 - delta_h -52.050 #kJ/mol - # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ - -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 - -CoSe2(cr) -CoSe2 = 1.000Co+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -66.080 - delta_h 356.263 #kJ/mol - # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL - -analytic -3.66549E+0 0E+0 -1.86089E+4 0E+0 0E+0 +CoF2 = Co+2 + 2 F- + log_k -1.39 + delta_h -56.77 #kJ/mol +# Enthalpy of formation: -671.530 kJ/mol 98CHA + -analytic -11.33568E+0 00E+0 29.65304E+2 00E+0 00E+0 Coffinite -U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) - log_k -7.800 - delta_h -61.070 #kJ/mol - # Enthalpy of formation: -1991.326 #kJ/mol - -analytic -1.8499E+1 0E+0 3.1899E+3 0E+0 0E+0 +U(SiO4) = U+4 - 4 H+ + H4(SiO4) + log_k -4.47 + delta_h -78.577 #kJ/mol +# Enthalpy of formation: -1973.817 kJ/mol + -analytic -18.2361E+0 00E+0 41.04363E+2 00E+0 00E+0 -Coffinite(am) -U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) - log_k -1.500 #Estimation based on NEA Guidelines - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 +CoHPO4(s) +CoHPO4 = Co+2 - H+ + H2(PO4)- + log_k 0.49 #84VIE/TAR + -analytic 49E-2 00E+0 00E+0 00E+0 00E+0 Compreignacite -K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O - log_k 35.800 #08GOR/FEI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 +K2(UO2)6O4(OH)6:7H2O = 2 K+ + 6 UO2+2 - 14 H+ + 17 H2O + log_k 35.8 #08GOR/FEI + -analytic 35.8E+0 00E+0 00E+0 00E+0 00E+0 + +CoO(s) +CoO = Co+2 - 2 H+ + H2O + log_k 13.77 + delta_h -105.53 #kJ/mol +# Enthalpy of formation: -237.900 kJ/mol 95ROB/HEM + -analytic -47.18062E-1 00E+0 55.12216E+2 00E+0 00E+0 Corundum -Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O - log_k 18.300 - delta_h -258.590 #kJ/mol - # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG - -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 +Al2O3 = 2 Al+3 - 6 H+ + 3 H2O + log_k 18.3 + delta_h -258.59 #kJ/mol +# Enthalpy of formation: -1675.700 kJ/mol 89COX/WAG + -analytic -27.00302E+0 00E+0 13.5071E+3 00E+0 00E+0 + +CoS(alpha) +CoS = Co+2 - H+ + HS- + log_k -7.44 #90DYR/KRE + delta_h 11.836 #kJ/mol +# Enthalpy of formation: -85.735 kJ/mol + -analytic -53.66422E-1 00E+0 -61.82373E+1 00E+0 00E+0 + +CoS(beta) +CoS = Co+2 - H+ + HS- + log_k -11.07 #90DYR/KRE + -analytic -11.07E+0 00E+0 00E+0 00E+0 00E+0 + +CoSe2(cr) +CoSe2 = Co+2 - 2 H+ - 2 e- + 2 HSe- + log_k -23.09 + delta_h 76.5 #kJ/mol +# Enthalpy of formation: -105.500 kJ/mol 05OLI/NOL + -analytic -96.87775E-1 00E+0 -39.95873E+2 00E+0 00E+0 + +CoSO4(s) +CoSO4 = Co+2 + SO4-2 + log_k 3.01 + delta_h -78.68 #kJ/mol +# Enthalpy of formation: -888.260 kJ/mol 98CHA + -analytic -10.77414E+0 00E+0 41.09743E+2 00E+0 00E+0 + +CoSO4:6H2O(s) +CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.2 + delta_h 1.57 #kJ/mol +# Enthalpy of formation: -2683.490 kJ/mol 74NAU/RYZ + -analytic -19.24948E-1 00E+0 -82.00681E+0 00E+0 00E+0 + +CoSO4:H2O(s) +CoSO4:H2O = Co+2 + SO4-2 + H2O + log_k -1.05 + delta_h -52.05 #kJ/mol +# Enthalpy of formation: -1200.720 kJ/mol 74NAU/RYZ + -analytic -10.16877E+0 00E+0 27.18761E+2 00E+0 00E+0 Cotunnite -PbCl2 = 1.000Pb+2 + 2.000Cl- - log_k -4.810 - delta_h 26.160 #kJ/mol - # Enthalpy of formation: -359.4 #kJ/mol #98CHA - -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 +PbCl2 = Pb+2 + 2 Cl- + log_k -4.81 + delta_h 26.16 #kJ/mol +# Enthalpy of formation: -359.400 kJ/mol 98CHA + -analytic -22.69647E-2 00E+0 -13.66432E+2 00E+0 00E+0 -Cr(OH)2(H2PO4)(s) -Cr(OH)2(H2PO4) = 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O - 2.000H+ - log_k 0.890 #04RAI/MOO - delta_h -5.080 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3509E-5 0E+0 2.65346E+2 0E+0 0E+0 +Covellite +CuS = Cu+2 - H+ + HS- + log_k -22.06 #94THO/HEL + delta_h 97.475 #kJ/mol +# Enthalpy of formation: -48.875 kJ/mol + -analytic -49.83113E-1 00E+0 -50.91474E+2 00E+0 00E+0 + +Cr(cr) +Cr = 8 H+ + 6 e- + CrO4-2 - 4 H2O + log_k -39.31 + delta_h 264.32 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 98CHA, 04CHI + -analytic 69.96876E-1 00E+0 -13.8064E+3 00E+0 00E+0 Cr(OH)2(cr) -Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O - log_k 11.000 #41HUM/STO, 04CHI - delta_h -75.459 #kJ/mol - # Enthalpy of formation: -653.82 #kJ/mol - -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 +Cr(OH)2 = -2 H+ + Cr+2 + 2 H2O + log_k 11 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol +# Enthalpy of formation: -653.814 kJ/mol + -analytic -22.19849E-1 00E+0 39.41498E+2 00E+0 00E+0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = -2 H+ + H2(PO4)- + Cr+3 + 2 H2O + log_k 0.89 #04RAI/MOO + -analytic 89E-2 00E+0 00E+0 00E+0 00E+0 Cr(OH)3(cr) -Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O - log_k 7.500 #04RAI/MOO - delta_h -104.751 #kJ/mol - # Enthalpy of formation: -993.238 #kJ/mol - -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 - -Cr(s) -Cr = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 1.500O2 - log_k 89.660 - delta_h -574.989 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -1.10736E+1 0E+0 3.00337E+4 0E+0 0E+0 +Cr(OH)3 = -3 H+ + Cr+3 + 3 H2O + log_k 7.5 #04RAI/MOO + delta_h -104.751 #kJ/mol +# Enthalpy of formation: -993.239 kJ/mol + -analytic -10.85159E+0 00E+0 54.71526E+2 00E+0 00E+0 Cr2(SO4)3(s) -Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 - log_k 4.380 - delta_h -277.720 #kJ/mol - # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB - -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 +Cr2(SO4)3 = 3 SO4-2 + 2 Cr+3 + log_k 4.38 + delta_h -277.72 #kJ/mol +# Enthalpy of formation: -2931.300 kJ/mol 91KNA/KUB + -analytic -44.27446E+0 00E+0 14.50633E+3 00E+0 00E+0 Cr2O3(cr) -Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O - log_k 7.750 - delta_h -198.000 #kJ/mol - # Enthalpy of formation: -1140.5 #kJ/mol #04CHI - -analytic -2.69381E+1 0E+0 1.03422E+4 0E+0 0E+0 +Cr2O3 = -6 H+ + 2 Cr+3 + 3 H2O + log_k 7.75 + delta_h -197.99 #kJ/mol +# Enthalpy of formation: -1140.500 kJ/mol 04CHI + -analytic -26.93636E+0 00E+0 10.34174E+3 00E+0 00E+0 Cr2S3(s) -Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 - log_k 3.260 - delta_h -195.200 #kJ/mol - # Enthalpy of formation: -334.7 #kJ/mol #84PAN - -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 +Cr2S3 = -3 H+ + 3 HS- + 2 Cr+3 + log_k 3.26 + delta_h -195.2 #kJ/mol +# Enthalpy of formation: -334.700 kJ/mol 84PAN + -analytic -30.93757E+0 00E+0 10.19601E+3 00E+0 00E+0 CrCl2(cr) -CrCl2 = 2.000Cl- + 1.000Cr+2 - log_k 12.730 - delta_h -103.500 #kJ/mol - # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR - -analytic -5.4024E+0 0E+0 5.40617E+3 0E+0 0E+0 +CrCl2 = 2 Cl- + Cr+2 + log_k 12.73 + delta_h -103.474 #kJ/mol +# Enthalpy of formation: -388.300 kJ/mol 98BAL/NOR + -analytic -53.97867E-1 00E+0 54.04823E+2 00E+0 00E+0 CrCl3(cr) -CrCl3 = 3.000Cl- + 1.000Cr+3 - log_k 20.190 - delta_h -197.300 #kJ/mol - # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR - -analytic -1.43754E+1 0E+0 1.03057E+4 0E+0 0E+0 - -CrO2(cr) -CrO2 = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 0.500O2 - log_k -8.690 - delta_h 10.797 #kJ/mol - # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI - -analytic -6.79845E+0 0E+0 -5.63966E+2 0E+0 0E+0 - -CrO3(cr) -CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O - log_k -3.020 - delta_h -10.070 #kJ/mol - # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI - -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 - -CrPO4(green) -CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 - log_k -3.060 #51ZHA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 - -CrPO4(purple) -CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 - log_k 2.560 #51ZHA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 - -CrS(s) -CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 - log_k 1.660 - delta_h -38.800 #kJ/mol - # Enthalpy of formation: -135.143 #kJ/mol #84PAN - -analytic -5.13746E+0 0E+0 2.02666E+3 0E+0 0E+0 +CrCl3 = 3 Cl- + Cr+3 + log_k 20.19 + delta_h -197.34 #kJ/mol +# Enthalpy of formation: -544.400 kJ/mol 98BAL/NOR + -analytic -14.38248E+0 00E+0 10.30779E+3 00E+0 00E+0 Cristobalite -SiO2 = 1.000H4(SiO4) - 2.000H2O - log_k -3.160 - delta_h 16.500 #kJ/mol - # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX - -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 +SiO2 = H4(SiO4) - 2 H2O + log_k -3.16 + delta_h 16.5 #kJ/mol +# Enthalpy of formation: -906.034 kJ/mol 04FAB/SAX + -analytic -26.93241E-2 00E+0 -86.1855E+1 00E+0 00E+0 + +CrO2(cr) +CrO2 = 4 H+ + 2 e- + CrO4-2 - 2 H2O + log_k -51.68 + delta_h 290.56 #kJ/mol +# Enthalpy of formation: -597.900 kJ/mol 93BAR, 04CHI + -analytic -77.60731E-2 00E+0 -15.17701E+3 00E+0 00E+0 + +CrO3(cr) +CrO3 = 2 H+ + CrO4-2 - H2O + log_k -3.02 + delta_h -10.07 #kJ/mol +# Enthalpy of formation: -583.100 kJ/mol 98BAL/NOR, 04CHI + -analytic -47.84188E-1 00E+0 52.59927E+1 00E+0 00E+0 Crocoite -PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 - log_k -12.550 #42KOL/PER - delta_h 48.940 #kJ/mol - # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC - -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 +PbCrO4 = Pb+2 + CrO4-2 + log_k -12.55 #42KOL/PER + delta_h 48.94 #kJ/mol +# Enthalpy of formation: -927.020 kJ/mol 75DEL/MCC + -analytic -39.7608E-1 00E+0 -25.56314E+2 00E+0 00E+0 Cronstedtite-Th -Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O - log_k 16.110 - delta_h -253.794 #kJ/mol - # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE - -analytic -2.83527E+1 0E+0 1.32566E+4 0E+0 0E+0 +Fe4SiO5(OH)4 = 2 Fe+3 + 2 Fe+2 - 10 H+ + H4(SiO4) + 5 H2O + log_k 16.11 + delta_h -256.496 #kJ/mol +# Enthalpy of formation: -2914.550 kJ/mol 15BLA/VIE + -analytic -28.82617E+0 00E+0 13.39772E+3 00E+0 00E+0 + -Vm 76.8 -Cs(s) -Cs = 1.000Cs+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 72.555 - delta_h -397.882 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic 2.84926E+0 0E+0 2.07828E+4 0E+0 0E+0 +CrPO4(green) +CrPO4 = -2 H+ + H2(PO4)- + Cr+3 + log_k -3.06 #51ZHA + -analytic -30.6E-1 00E+0 00E+0 00E+0 00E+0 + +CrPO4(purple) +CrPO4 = -2 H+ + H2(PO4)- + Cr+3 + log_k 2.56 #51ZHA + -analytic 25.6E-1 00E+0 00E+0 00E+0 00E+0 + +CrS(s) +CrS = - H+ + HS- + Cr+2 + log_k 1.66 + delta_h -38.771 #kJ/mol +# Enthalpy of formation: -135.143 kJ/mol 84PAN + -analytic -51.32388E-1 00E+0 20.2515E+2 00E+0 00E+0 + +Cs(cr) +Cs = Cs+ + e- + log_k 51.06 + delta_h -258 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic 58.6034E-1 00E+0 13.47628E+3 00E+0 00E+0 Cs2(CO3)(s) -Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 - log_k 9.900 - delta_h -55.348 #kJ/mol - # Enthalpy of formation: -1135.882 #kJ/mol - -analytic 2.03461E-1 0E+0 2.89102E+3 0E+0 0E+0 +Cs2(CO3) = 2 Cs+ + CO3-2 + log_k 9.9 + delta_h -53.609 #kJ/mol +# Enthalpy of formation: -1137.620 kJ/mol + -analytic 50.81064E-2 00E+0 28.00193E+2 00E+0 00E+0 Cs2(SO4)(s) -Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 - log_k 0.580 - delta_h 17.756 #kJ/mol - # Enthalpy of formation: -1443.096 #kJ/mol - -analytic 3.69071E+0 0E+0 -9.27459E+2 0E+0 0E+0 +Cs2(SO4) = 2 Cs+ + SO4-2 + log_k 0.58 + delta_h 17.769 #kJ/mol +# Enthalpy of formation: -1443.108 kJ/mol + -analytic 36.92995E-1 00E+0 -92.81395E+1 00E+0 00E+0 Cs2MoO4(s) -Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 - log_k 2.210 - delta_h 1.581 #kJ/mol - # Enthalpy of formation: -1514.581 #kJ/mol - -analytic 2.48698E+0 0E+0 -8.25813E+1 0E+0 0E+0 +Cs2MoO4 = 2 Cs+ + MoO4-2 + log_k 2.21 + delta_h 1.731 #kJ/mol +# Enthalpy of formation: -1514.730 kJ/mol + -analytic 25.13258E-1 00E+0 -90.41643E+0 00E+0 00E+0 Cs2O(s) -Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O - log_k 89.680 - delta_h -456.100 #kJ/mol - # Enthalpy of formation: -345.73 #kJ/mol - -analytic 9.77483E+0 0E+0 2.38237E+4 0E+0 0E+0 +Cs2O = 2 Cs+ - 2 H+ + H2O + log_k 89.68 + delta_h -456.069 #kJ/mol +# Enthalpy of formation: -345.759 kJ/mol + -analytic 97.80141E-1 00E+0 23.82214E+3 00E+0 00E+0 CsBr(cr) -CsBr = 1.000Cs+ + 1.000Br- - log_k 0.720 - delta_h 26.190 #kJ/mol - # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG - -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 +CsBr = Cs+ + Br- + log_k 0.72 + delta_h 26.19 #kJ/mol +# Enthalpy of formation: -405.600 kJ/mol 01LEM/FUG + -analytic 53.08291E-1 00E+0 -13.67999E+2 00E+0 00E+0 CsCl(cr) -CsCl = 1.000Cs+ + 1.000Cl- - log_k 1.550 - delta_h 17.230 #kJ/mol - # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG - -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 +CsCl = Cs+ + Cl- + log_k 1.55 + delta_h 17.23 #kJ/mol +# Enthalpy of formation: -442.310 kJ/mol 01LEM/FUG + -analytic 45.68566E-1 00E+0 -89.99856E+1 00E+0 00E+0 -Cu(SeO3):2H2O(s) -Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O - log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL - delta_h -15.320 #kJ/mol - # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL - -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 +CSH0.8 +Ca0.8SiO2.8:1.54H2O = 0.8 Ca+2 - 1.6 H+ + H4(SiO4) + 0.34 H2O + log_k 11.05 #10BLA/BOU1 + delta_h -47.646 #kJ/mol +# Enthalpy of formation: -1945.130 kJ/mol 10BLA/BOU1 + -analytic 27.02779E-1 00E+0 24.88724E+2 00E+0 00E+0 + -Vm 59.29 -Cu(SeO4):5H2O(s) -Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O - log_k -2.440 #05OLI/NOL - delta_h 5.580 #kJ/mol - # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL - -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 +CSH1.2 +Ca1.2SiO3.2:2.06H2O = 1.2 Ca+2 - 2.4 H+ + H4(SiO4) + 1.26 H2O + log_k 19.3 #10BLA/BOU1 + delta_h -88.6 #kJ/mol +# Enthalpy of formation: -2384.340 kJ/mol 10BLA/BOU1 + -analytic 37.77946E-1 00E+0 46.279E+2 00E+0 00E+0 + -Vm 71.95 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = 1.6 Ca+2 - 3.2 H+ + H4(SiO4) + 2.18 H2O + log_k 28 #10BLA/BOU1 + delta_h -133.313 #kJ/mol +# Enthalpy of formation: -2819.790 kJ/mol 10BLA/BOU1 + -analytic 46.44565E-1 00E+0 69.63423E+2 00E+0 00E+0 + -Vm 84.68 Cu(cr) -Cu = 1.000Cu+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 31.600 - delta_h -214.863 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG - -analytic -6.04233E+0 0E+0 1.12231E+4 0E+0 0E+0 +Cu = Cu+2 + 2 e- + log_k -11.39 + delta_h 64.9 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 01LEM/FUG + -analytic -20.00807E-3 00E+0 -33.89963E+2 00E+0 00E+0 + +Cu(OH)2(s) +Cu(OH)2 = Cu+2 - 2 H+ + 2 H2O + log_k 8.64 #97BEV/PUI + delta_h -62.764 #kJ/mol +# Enthalpy of formation: -443.996 kJ/mol + -analytic -23.55781E-1 00E+0 32.78392E+2 00E+0 00E+0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = Cu+2 + SeO3-2 + 2 H2O + log_k -9.5 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.32 #kJ/mol +# Enthalpy of formation: -998.600 kJ/mol 05OLI/NOL + -analytic -12.18395E+0 00E+0 80.02193E+1 00E+0 00E+0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = Cu+2 + SeO4-2 + 5 H2O + log_k -2.44 #05OLI/NOL + delta_h 5.58 #kJ/mol +# Enthalpy of formation: -1973.330 kJ/mol 05OLI/NOL + -analytic -14.62426E-1 00E+0 -29.14637E+1 00E+0 00E+0 + +Cu1.75S(cr) +Cu1.75S = 0.25 Cu+2 + 1.5 Cu+ - H+ + HS- + log_k -31.22 #94THO/HEL + delta_h 179.717 #kJ/mol +# Enthalpy of formation: -73.910 kJ/mol + -analytic 26.50669E-2 00E+0 -93.87273E+2 00E+0 00E+0 + +Cu1.934S(cr) +Cu1.934S = 0.066 Cu+2 + 1.868 Cu+ - H+ + HS- + log_k -33.33 #94THO/HEL + delta_h 198.224 #kJ/mol +# Enthalpy of formation: -78.382 kJ/mol + -analytic 13.97354E-1 00E+0 -10.35396E+3 00E+0 00E+0 + +Cu2Cl(OH)3(am) +Cu2Cl(OH)3 = 2 Cu+2 - 3 H+ + Cl- + 3 H2O + log_k 7.46 #00PUI/TAX + delta_h -79.445 #kJ/mol 97LUB/KOL +# Enthalpy of formation: -815.325 kJ/mol + -analytic -64.58167E-1 00E+0 41.49701E+2 00E+0 00E+0 + +Cu2Cl(OH)3(s) +Cu2Cl(OH)3 = 2 Cu+2 - 3 H+ + Cl- + 3 H2O + log_k 6.9 #97LUB/KOL + delta_h -79.445 #kJ/mol 97LUB/KOL +# Enthalpy of formation: -815.325 kJ/mol + -analytic -70.18167E-1 00E+0 41.49701E+2 00E+0 00E+0 + +Cu2O(cr) +Cu2O = 2 Cu+ - 2 H+ + H2O + log_k -0.62 #11PAL + delta_h 18.446 #kJ/mol +# Enthalpy of formation: -163.099 kJ/mol + -analytic 26.116E-1 00E+0 -96.35017E+1 00E+0 00E+0 Cu2Se(alfa) -Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- - log_k -45.890 #01SEB/POT2 - delta_h 216.940 #kJ/mol - # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL - -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 +Cu2Se = 2 Cu+ - H+ + HSe- + log_k -45.89 #01SEB/POT2 + delta_h 214.778 #kJ/mol +# Enthalpy of formation: -59.300 kJ/mol 05OLI/NOL + -analytic -82.6251E-1 00E+0 -11.21864E+3 00E+0 00E+0 Cu3(AsO4)2(s) -Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 - log_k -34.880 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 +Cu3(AsO4)2 = 3 Cu+2 + 2 AsO4-3 + log_k -34.88 + -analytic -34.88E+0 00E+0 00E+0 00E+0 00E+0 + +CuCl(s) +CuCl = Cu+ + Cl- + log_k -6.82 #97WAN/ZHA + delta_h 41.579 #kJ/mol +# Enthalpy of formation: -138.070 kJ/mol 85CHA/DAV + -analytic 46.43281E-2 00E+0 -21.71822E+2 00E+0 00E+0 + +CuCO3(s) +CuCO3 = Cu+2 + CO3-2 + log_k -11.45 #99GRA/BER in 00PUI/TAX + delta_h -4.977 #kJ/mol +# Enthalpy of formation: -605.353 kJ/mol + -analytic -12.32193E+0 00E+0 25.99668E+1 00E+0 00E+0 + +CuO(s) +CuO = Cu+2 - 2 H+ + H2O + log_k 7.63 #21RIB/COL from 65SCH/ALT + delta_h -64.616 #kJ/mol +# Enthalpy of formation: -156.313 kJ/mol + -analytic -36.90237E-1 00E+0 33.75129E+2 00E+0 00E+0 CuSe(alfa) -CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- - log_k -25.460 - delta_h 118.700 #kJ/mol - # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL - -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 +CuSe = Cu+2 - H+ + HSe- + log_k -25.46 + delta_h 118.7 #kJ/mol +# Enthalpy of formation: -39.500 kJ/mol 05OLI/NOL + -analytic -46.64653E-1 00E+0 -62.00133E+2 00E+0 00E+0 CuSe(beta) -CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- - log_k -25.130 - delta_h 116.000 #kJ/mol - # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL - -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 +CuSe = Cu+2 - H+ + HSe- + log_k -25.13 + delta_h 116 #kJ/mol +# Enthalpy of formation: -36.800 kJ/mol 05OLI/NOL + -analytic -48.07672E-1 00E+0 -60.59102E+2 00E+0 00E+0 Dawsonite -NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O - log_k -6.000 - delta_h -61.630 #kJ/mol - # Enthalpy of formation: -1964 #kJ/mol #76FER/STU - -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 +NaAl(CO3)(OH)2 = Na+ + Al+3 - 2 H+ + CO3-2 + 2 H2O + log_k -6 + delta_h -61.63 #kJ/mol +# Enthalpy of formation: -1964.000 kJ/mol 76FER/STU + -analytic -16.79711E+0 00E+0 32.19159E+2 00E+0 00E+0 + -Vm 59.3 Diaspore -AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O - log_k 6.860 - delta_h -108.760 #kJ/mol - # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM - -analytic -1.21939E+1 0E+0 5.68092E+3 0E+0 0E+0 +AlO(OH) = Al+3 - 3 H+ + 2 H2O + log_k 6.87 + delta_h -108.76 #kJ/mol +# Enthalpy of formation: -1001.300 kJ/mol 95ROB/HEM + -analytic -12.18393E+0 00E+0 56.8093E+2 00E+0 00E+0 Dickite -Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 9.390 - delta_h -185.218 #kJ/mol - # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ - -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 +Al2Si2O5(OH)4 = 2 Al+3 - 6 H+ + 2 H4(SiO4) + H2O + log_k 9.39 + delta_h -185.218 #kJ/mol +# Enthalpy of formation: -4099.800 kJ/mol 03FIA/MAJ + -analytic -23.0588E+0 00E+0 96.7461E+2 00E+0 00E+0 Dolomite -CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 - log_k -17.120 - delta_h -35.960 #kJ/mol - # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM - -analytic -2.34199E+1 0E+0 1.87832E+3 0E+0 0E+0 +CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.13 + delta_h -35.96 #kJ/mol +# Enthalpy of formation: -2324.500 kJ/mol 95ROB/HEM + -analytic -23.42992E+0 00E+0 18.78322E+2 00E+0 00E+0 + -Vm 64.37 Downeyite -SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O - log_k -8.150 - delta_h 4.060 #kJ/mol - # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL - -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 +SeO2 = 2 H+ + SeO3-2 - H2O + log_k -8.15 + delta_h 4.06 #kJ/mol +# Enthalpy of formation: -225.390 kJ/mol 05OLI/NOL + -analytic -74.38719E-1 00E+0 -21.20686E+1 00E+0 00E+0 Eastonite -KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O - log_k 46.320 - delta_h -518.108 #kJ/mol - # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW - -analytic -4.44485E+1 0E+0 2.70626E+4 0E+0 0E+0 +KMg2Al3Si2O10(OH)2 = 2 Mg+2 + K+ + 3 Al+3 - 14 H+ + 2 H4(SiO4) + 4 H2O + log_k 46.3 + delta_h -518.108 #kJ/mol +# Enthalpy of formation: -6348.940 kJ/mol 98HOL/POW + -analytic -44.46863E+0 00E+0 27.06267E+3 00E+0 00E+0 + -Vm 147.51 Epsonite -Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O - log_k -1.880 #84HAR/MOL - delta_h 10.990 #kJ/mol - # Enthalpy of formation: -3388.14 #kJ/mol - -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 +Mg(SO4):7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.88 #84HAR/MOL + delta_h 10.99 #kJ/mol +# Enthalpy of formation: -3388.138 kJ/mol + -analytic 45.36535E-3 00E+0 -57.40477E+1 00E+0 00E+0 Ettringite -Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O - log_k 56.970 #10BLA/BOU2 - delta_h -379.830 #kJ/mol - # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 - -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 +Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al+3 - 12 H+ + 3 SO4-2 + 38 H2O + log_k 56.97 #10BLA/BOU2 + delta_h -379.83 #kJ/mol +# Enthalpy of formation: -17544.530kJ/mol 10BLA/BOU2 + -analytic -95.7336E-1 00E+0 19.8399E+3 00E+0 00E+0 + -Vm 710.32 Ettringite-Fe -Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O - log_k 54.550 #10BLA/BOU2 - delta_h -343.754 #kJ/mol - # Enthalpy of formation: -16601.806 #kJ/mol - -analytic -5.67303E+0 0E+0 1.79555E+4 0E+0 0E+0 - -Eu(CO3)(OH)(cr) -Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O - log_k -9.630 - delta_h -43.391 #kJ/mol - # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG - -analytic -1.72318E+1 0E+0 2.26647E+3 0E+0 0E+0 - -Eu(CO3)(OH):0.5H2O(s) -Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O - log_k -7.800 #95SPA/BRU - delta_h -55.906 #kJ/mol - # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG - -analytic -1.75943E+1 0E+0 2.92017E+3 0E+0 0E+0 - -Eu(NO3)3:6H2O(s) -Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O - log_k 1.840 #95SPA/BRU - delta_h 16.839 #kJ/mol - # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA - -analytic 4.79006E+0 0E+0 -8.79561E+2 0E+0 0E+0 - -Eu(OH)3(am) -Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O - log_k 17.600 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 - -Eu(OH)3(cr) -Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O - log_k 15.460 #98DIA/RAG - delta_h -127.542 #kJ/mol - # Enthalpy of formation: -1335.279 #kJ/mol - -analytic -6.88437E+0 0E+0 6.66197E+3 0E+0 0E+0 - -Eu(PO4):xH2O(s) -Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- - log_k -4.840 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 +Ca6Fe2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Fe+3 - 12 H+ + 3 SO4-2 + 38 H2O + log_k 54.55 #10BLA/BOU2 + delta_h -346.706 #kJ/mol +# Enthalpy of formation: -16600.951kJ/mol + -analytic -61.90284E-1 00E+0 18.10972E+3 00E+0 00E+0 + -Vm 711.8 Eu(cr) -Eu = 1.000Eu+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 165.125 - delta_h -1024.976 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -1.44427E+1 0E+0 5.35381E+4 0E+0 0E+0 +Eu = Eu+3 + 3 e- + log_k 100.64 + delta_h -605.325 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic -54.08388E-1 00E+0 31.61833E+3 00E+0 00E+0 -Eu2(CO3)3:3H2O(s) -Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O - log_k -35.000 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O + log_k 1.84 #95SPA/BRU + delta_h 16.845 #kJ/mol +# Enthalpy of formation: -2957.700 kJ/mol 82WAG/EVA + -analytic 47.91117E-1 00E+0 -87.98756E+1 00E+0 00E+0 + +Eu(OH)3(am) +Eu(OH)3 = Eu+3 - 3 H+ + 3 H2O + log_k 17.6 #98DIA/RAG + -analytic 17.6E+0 00E+0 00E+0 00E+0 00E+0 + +Eu(OH)3(cr) +Eu(OH)3 = Eu+3 - 3 H+ + 3 H2O + log_k 15.46 #98DIA/RAG + delta_h -127.543 #kJ/mol +# Enthalpy of formation: -1335.272 kJ/mol + -analytic -68.84574E-1 00E+0 66.62035E+2 00E+0 00E+0 + +Eu(PO4):xH2O(s) +Eu(PO4) = Eu+3 - 2 H+ + H2(PO4)- + log_k -4.84 #95SPA/BRU + -analytic -48.4E-1 00E+0 00E+0 00E+0 00E+0 + +Eu2(CO3)3(s) +Eu2(CO3)3 = 2 Eu+3 + 3 CO3-2 + log_k -35 #95SPA/BRU + -analytic -35E+0 00E+0 00E+0 00E+0 00E+0 Eu2(SO4)3:8H2O(s) -Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O - log_k -10.200 #95SPA/BRU - delta_h -90.974 #kJ/mol - # Enthalpy of formation: -6134.348 #kJ/mol - -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 +Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.2 #95SPA/BRU + delta_h -90.974 #kJ/mol +# Enthalpy of formation: -6134.332 kJ/mol + -analytic -26.13796E+0 00E+0 47.51903E+2 00E+0 00E+0 Eu2O3(cubic) -Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O - log_k 52.400 #95SPA/BRU - delta_h -405.453 #kJ/mol - # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA - -analytic -1.86322E+1 0E+0 2.11783E+4 0E+0 0E+0 +Eu2O3 = 2 Eu+3 - 6 H+ + 3 H2O + log_k 52.4 #95SPA/BRU + delta_h -405.44 #kJ/mol +# Enthalpy of formation: -1662.700 kJ/mol 82WAG/EVA + -analytic -18.63004E+0 00E+0 21.17761E+3 00E+0 00E+0 Eu2O3(monoclinic) -Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O - log_k 53.470 - delta_h -418.514 #kJ/mol - # Enthalpy of formation: -1649.638 #kJ/mol - -analytic -1.98504E+1 0E+0 2.18605E+4 0E+0 0E+0 +Eu2O3 = 2 Eu+3 - 6 H+ + 3 H2O + log_k 53.47 + delta_h -418.513 #kJ/mol +# Enthalpy of formation: -1649.626 kJ/mol + -analytic -19.85033E+0 00E+0 21.86046E+3 00E+0 00E+0 Eu3O4(s) -Eu3O4 = 3.000Eu+3 - 9.000H+ + 4.500H2O - 0.250O2 - log_k 114.515 - delta_h -829.196 #kJ/mol - # Enthalpy of formation: -2270 #kJ/mol - -analytic -3.07536E+1 0E+0 4.33118E+4 0E+0 0E+0 +Eu3O4 = 3 Eu+3 - 8 H+ + e- + 4 H2O + log_k 93.02 + delta_h -688.765 #kJ/mol +# Enthalpy of formation: -2270.529 kJ/mol + -analytic -27.64645E+0 00E+0 35.9767E+3 00E+0 00E+0 EuBr3(s) -EuBr3 = 1.000Eu+3 + 3.000Br- - log_k 30.190 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 +EuBr3 = Eu+3 + 3 Br- + log_k 30.19 #95SPA/BRU + -analytic 30.19E+0 00E+0 00E+0 00E+0 00E+0 EuCl(OH)2(s) -EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O - log_k 9.130 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 +EuCl(OH)2 = Eu+3 - 2 H+ + Cl- + 2 H2O + log_k 9.13 #95SPA/BRU + -analytic 91.3E-1 00E+0 00E+0 00E+0 00E+0 EuCl2(s) -EuCl2 = 1.000Eu+3 + 2.000Cl- + 0.500H2O - 1.000H+ - 0.250O2 - log_k 32.715 #95SPA/BRU - delta_h -255.373 #kJ/mol - # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA - -analytic -1.20243E+1 0E+0 1.3339E+4 0E+0 0E+0 +EuCl2 = Eu+3 + e- + 2 Cl- + log_k 11.22 #95SPA/BRU + delta_h -115.485 #kJ/mol +# Enthalpy of formation: -824.000 kJ/mol 82WAG/EVA + -analytic -90.12104E-1 00E+0 60.32202E+2 00E+0 00E+0 EuCl3(s) -EuCl3 = 1.000Eu+3 + 3.000Cl- - log_k 19.720 #96FAL/REA - delta_h -170.571 #kJ/mol - # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA - -analytic -1.01627E+1 0E+0 8.90953E+3 0E+0 0E+0 +EuCl3 = Eu+3 + 3 Cl- + log_k 19.72 #96FAL/REA + delta_h -170.565 #kJ/mol +# Enthalpy of formation: -936.000 kJ/mol 82WAG/EVA + -analytic -10.16171E+0 00E+0 89.0923E+2 00E+0 00E+0 EuCl3:6H2O(s) -EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O - log_k 5.200 #95SPA/BRU - delta_h -41.414 #kJ/mol - # Enthalpy of formation: -2780.137 #kJ/mol - -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 +EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 5.2 #95SPA/BRU + delta_h -41.414 #kJ/mol +# Enthalpy of formation: -2780.128 kJ/mol + -analytic -20.55421E-1 00E+0 21.63204E+2 00E+0 00E+0 + +EuCO3OH(cr) +Eu(CO3)(OH) = Eu+3 - H+ + CO3-2 + H2O + log_k -9.63 + delta_h -43.385 #kJ/mol +# Enthalpy of formation: -1523.000 kJ/mol 05ROR/FUG + -analytic -17.23073E+0 00E+0 22.66156E+2 00E+0 00E+0 + +EuCO3OH:0.5H2O(s) +Eu(CO3)(OH):0.5H2O = Eu+3 - H+ + CO3-2 + 1.5 H2O + log_k -7.8 #95SPA/BRU + delta_h -55.9 #kJ/mol +# Enthalpy of formation: -1653.400 kJ/mol 05ROR/FUG + -analytic -17.59326E+0 00E+0 29.1986E+2 00E+0 00E+0 EuF3(s) -EuF3 = 1.000Eu+3 + 3.000F- - log_k -18.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 +EuF3 = Eu+3 + 3 F- + log_k -18.5 #96FAL/REA + -analytic -18.5E+0 00E+0 00E+0 00E+0 00E+0 EuF3:0.5H2O(s) -EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O - log_k -17.200 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 +EuF3:0.5H2O = Eu+3 + 3 F- + 0.5 H2O + log_k -17.2 #95SPA/BRU + -analytic -17.2E+0 00E+0 00E+0 00E+0 00E+0 EuO(s) -EuO = 1.000Eu+3 - 3.000H+ + 1.500H2O - 0.250O2 - log_k 66.265 - delta_h -439.894 #kJ/mol - # Enthalpy of formation: -591.149 #kJ/mol - -analytic -1.08009E+1 0E+0 2.29772E+4 0E+0 0E+0 +EuO = Eu+3 - 2 H+ + e- + H2O + log_k 44.77 + delta_h -300.012 #kJ/mol +# Enthalpy of formation: -591.143 kJ/mol + -analytic -77.89846E-1 00E+0 15.67072E+3 00E+0 00E+0 EuOCl(s) -EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O - log_k 15.810 #95SPA/BRU - delta_h -154.741 #kJ/mol - # Enthalpy of formation: -903.5 #kJ/mol - -analytic -1.12994E+1 0E+0 8.08267E+3 0E+0 0E+0 +EuOCl = Eu+3 - 2 H+ + Cl- + H2O + log_k 15.81 #95SPA/BRU + delta_h -154.735 #kJ/mol +# Enthalpy of formation: -903.500 kJ/mol 98BUR/PET + -analytic -11.29841E+0 00E+0 80.82372E+2 00E+0 00E+0 EuPO4:H2O(cr) -EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O - log_k -6.440 #97LIU/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 +EuPO4:H2O = Eu+3 - 2 H+ + H2(PO4)- + H2O + log_k -6.44 #97LIU/BYR + -analytic -64.4E-1 00E+0 00E+0 00E+0 00E+0 EuSO4(s) -EuSO4 = 1.000Eu+3 + 1.000SO4-2 + 0.500H2O - 1.000H+ - 0.250O2 - log_k 18.975 #95SPA/BRU - delta_h -232.746 #kJ/mol - # Enthalpy of formation: -1421.807 #kJ/mol - -analytic -2.18002E+1 0E+0 1.21571E+4 0E+0 0E+0 +EuSO4 = Eu+3 + e- + SO4-2 + log_k -2.52 #95SPA/BRU + delta_h -92.864 #kJ/mol +# Enthalpy of formation: -1421.801 kJ/mol + -analytic -18.78907E+0 00E+0 48.50625E+2 00E+0 00E+0 Fayalite -Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) - log_k 19.510 - delta_h -163.054 #kJ/mol - # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM - -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 +Fe2(SiO4) = 2 Fe+2 - 4 H+ + H4(SiO4) + log_k 19.55 + delta_h -163.644 #kJ/mol +# Enthalpy of formation: -1478.140 kJ/mol 95ROB/HEM + -analytic -91.19198E-1 00E+0 85.47721E+2 00E+0 00E+0 + +Fe(alpha,cr) +Fe = Fe+2 + 2 e- + log_k 15.89 + delta_h -90.295 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 13LEM/BER + -analytic 70.99504E-3 00E+0 47.16436E+2 00E+0 00E+0 Fe(OH)2(cr) -Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O - log_k 12.760 - delta_h -99.056 #kJ/mol - # Enthalpy of formation: -574.011 #kJ/mol - -analytic -4.59384E+0 0E+0 5.17405E+3 0E+0 0E+0 +Fe(OH)2 = Fe+2 - 2 H+ + 2 H2O + log_k 12.78 + delta_h -87.915 #kJ/mol +# Enthalpy of formation: -574.040 kJ/mol 98CHA in 04CHI + -analytic -26.22047E-1 00E+0 45.9212E+2 00E+0 00E+0 Fe(PO4)(cr) -Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- - log_k -6.240 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - delta_h -18.600 #kJ/mol - # Enthalpy of formation: -1333 #kJ/mol - -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 +Fe(PO4) = Fe+3 - 2 H+ + H2(PO4)- + log_k -1.39 + delta_h -85.096 #kJ/mol +# Enthalpy of formation: -1267.560 kJ/mol 20LEM/PAL + -analytic -16.29818E+0 00E+0 44.44874E+2 00E+0 00E+0 -Fe(s) -Fe = 1.000Fe+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 58.850 #95PAR/KHO in 98CHI - delta_h -369.763 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -5.9296E+0 0E+0 1.9314E+4 0E+0 0E+0 +Fe0.932O(s) +Fe0.932O = 0.932 Fe+2 - 2 H+ - 0.136 e- + H2O + log_k 13.51 + delta_h -104.185 #kJ/mol +# Enthalpy of formation: -265.800 kJ/mol 20LEM/PAL + -analytic -47.42428E-1 00E+0 54.41962E+2 00E+0 00E+0 Fe1.04Se(beta) -Fe1.04Se = 1.040Fe+2 - 1.080H+ + 1.000HSe- + 0.040H2O - 0.020O2 - log_k -1.680 - delta_h -20.891 #kJ/mol - # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL - -analytic -5.34026E+0 0E+0 1.09119E+3 0E+0 0E+0 +Fe1.04Se = 1.04 Fe+2 - H+ + 0.08 e- + HSe- + log_k -3.38 + delta_h -10.007 #kJ/mol +# Enthalpy of formation: -69.600 kJ/mol 05OLI/NOL + -analytic -51.33151E-1 00E+0 52.2702E+1 00E+0 00E+0 Fe2(SeO3)3:6H2O(s) -Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O - log_k -41.580 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 +Fe2(SeO3)3:6H2O = 2 Fe+3 + 3 SeO3-2 + 6 H2O + log_k -41.58 #05OLI/NOL + -analytic -41.58E+0 00E+0 00E+0 00E+0 00E+0 + +Fe3O4(s) +Fe3O4 = 2 Fe+3 + Fe+2 - 8 H+ + 4 H2O + log_k 12.6 #18BRU/GON + -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0 Fe3Se4(gamma) -Fe3Se4 = 3.000Fe+2 - 2.000H+ + 4.000HSe- - 1.000H2O + 0.500O2 - log_k -68.590 - delta_h 301.963 #kJ/mol - # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL - -analytic -1.56884E+1 0E+0 -1.57726E+4 0E+0 0E+0 - -Fe5(OH)(PO4)3(s) -Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k -402.320 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 +Fe3Se4 = 3 Fe+2 - 4 H+ - 2 e- + 4 HSe- + log_k -25.53 + delta_h 21.315 #kJ/mol +# Enthalpy of formation: -235.000 kJ/mol 05OLI/NOL + -analytic -21.79577E+0 00E+0 -11.1336E+2 00E+0 00E+0 Fe7Se8(alfa) -Fe7Se8 = 7.000Fe+2 - 6.000H+ + 8.000HSe- - 1.000H2O + 0.500O2 - log_k -78.590 - delta_h 227.663 #kJ/mol - # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL - -analytic -3.87052E+1 0E+0 -1.18916E+4 0E+0 0E+0 +Fe7Se8 = 7 Fe+2 - 8 H+ - 2 e- + 8 HSe- + log_k -35.44 + delta_h -54.165 #kJ/mol +# Enthalpy of formation: -463.500 kJ/mol 05OLI/NOL + -analytic -44.9293E+0 00E+0 28.29235E+2 00E+0 00E+0 FeAl2O4(s) -FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O - log_k 27.200 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 +FeAl2O4 = Fe+2 + 2 Al+3 - 8 H+ + 4 H2O + log_k 27.2 #96FAL/REA + -analytic 27.2E+0 00E+0 00E+0 00E+0 00E+0 + +FeF2(cr) +FeF2 = Fe+2 + 2 F- + log_k -2.76 + delta_h -48.895 #kJ/mol +# Enthalpy of formation: -712.100 kJ/mol 13LEM/BER + -analytic -11.32604E+0 00E+0 25.53964E+2 00E+0 00E+0 FeMoO4(s) -FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 - log_k -8.350 - delta_h -11.534 #kJ/mol - # Enthalpy of formation: -1075.466 #kJ/mol - -analytic -1.03707E+1 0E+0 6.02462E+2 0E+0 0E+0 +FeMoO4 = Fe+2 + MoO4-2 + log_k -8.32 + delta_h -11.893 #kJ/mol +# Enthalpy of formation: -1075.402 kJ/mol + -analytic -10.40356E+0 00E+0 62.12147E+1 00E+0 00E+0 FeO(s) -FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O - log_k 13.370 #95ROB/HEM - delta_h -103.830 #kJ/mol - # Enthalpy of formation: -272 #kJ/mol - -analytic -4.82021E+0 0E+0 5.42341E+3 0E+0 0E+0 - -FeS(am) -FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- - log_k -2.950 #91DAV - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 +FeO = Fe+2 - 2 H+ + H2O + log_k 13.39 + delta_h -104.125 #kJ/mol +# Enthalpy of formation: -272.000 kJ/mol 95ROB/HEM + -analytic -48.51917E-1 00E+0 54.38828E+2 00E+0 00E+0 + -Vm 12 Ferrihydrite(am) -Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O - log_k 2.540 #63SCH/MIC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 +Fe(OH)3 = Fe+3 - 3 H+ + 3 H2O + log_k 3.92 #21RIB/BEG from 04MAJ/NAV + -analytic 39.2E-1 00E+0 00E+0 00E+0 00E+0 + +Ferrihydrite(cr) +Fe(OH)3 = Fe+3 - 3 H+ + 3 H2O + log_k 1.22 #21RIB/BEG from 05GRI + -analytic 12.2E-1 00E+0 00E+0 00E+0 00E+0 + +Ferrihydrite(s) +Fe(OH)3 = Fe+3 - 3 H+ + 3 H2O + log_k 2.78 #21RIB/BEG from 63SCH/MIC + -analytic 27.8E-1 00E+0 00E+0 00E+0 00E+0 Ferroselite -FeSe2 = 1.000Fe+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -60.120 #05OLI/NOL - delta_h 327.063 #kJ/mol - # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL - -analytic -2.82111E+0 0E+0 -1.70837E+4 0E+0 0E+0 +FeSe2 = Fe+2 - 2 H+ - 2 e- + 2 HSe- + log_k -17.1 + delta_h 47.005 #kJ/mol +# Enthalpy of formation: -108.700 kJ/mol 05OLI/NOL + -analytic -88.65077E-1 00E+0 -24.55242E+2 00E+0 00E+0 Ferrosilite -FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 +FeSiO3 = Fe+2 - 2 H+ + H4(SiO4) - H2O + log_k 32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + -analytic 32.71E+0 00E+0 00E+0 00E+0 00E+0 -Ferryhydrite -Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O - log_k 1.190 #05GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 +FeS(am) +FeS = Fe+2 - H+ + HS- + log_k -2.95 #91DAV + -analytic -29.5E-1 00E+0 00E+0 00E+0 00E+0 Fluorapatite -Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- - log_k -0.910 #74HAG - delta_h -115.603 #kJ/mol - # Enthalpy of formation: -6842.547 #kJ/mol - -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 +Ca5F(PO4)3 = 5 Ca+2 - 6 H+ + F- + 3 H2(PO4)- + log_k -0.91 #74HAG + delta_h -115.603 #kJ/mol +# Enthalpy of formation: -6842.544 kJ/mol + -analytic -21.16278E+0 00E+0 60.38365E+2 00E+0 00E+0 + -Vm 157.6 Fluorite -CaF2 = 1.000Ca+2 + 2.000F- - log_k -10.600 - delta_h 19.623 #kJ/mol - # Enthalpy of formation: -1233.323 #kJ/mol - -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 +CaF2 = Ca+2 + 2 F- + log_k -10.6 #96FAL/REA + delta_h 19.623 #kJ/mol 90NOR/PLU +# Enthalpy of formation: -1233.323 kJ/mol + -analytic -71.62198E-1 00E+0 -10.24981E+2 00E+0 00E+0 + -Vm 24.54 Foshagite -Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O - log_k 65.960 #10BLA/BOU1 - delta_h -380.237 #kJ/mol - # Enthalpy of formation: -6032.43 #kJ/mol #56NEW - -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 +Ca4Si3O9(OH)2:0.5H2O = 4 Ca+2 - 8 H+ + 3 H4(SiO4) - 0.5 H2O + log_k 65.96 #10BLA/BOU1 + delta_h -380.237 #kJ/mol +# Enthalpy of formation: -6032.430 kJ/mol 56NEW + -analytic -65.46629E-2 00E+0 19.86116E+3 00E+0 00E+0 + -Vm 160.66 Friedel-salt -Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O - log_k 74.930 #10BLA/BOU2 - delta_h -486.200 #kJ/mol - # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE - -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 +Ca4Al2(OH)12Cl2:4H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + 2 Cl- + 16 H2O + log_k 74.93 #10BLA/BOU2 + delta_h -486.2 #kJ/mol +# Enthalpy of formation: -7670.040 kJ/mol 76HOU/STE + -analytic -10.24858E+0 00E+0 25.39599E+3 00E+0 00E+0 + -Vm 276.24 Galena -PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- - log_k -14.840 - delta_h 82.940 #kJ/mol - # Enthalpy of formation: -98.32 #kJ/mol #98CHA - -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 +PbS = Pb+2 - H+ + HS- + log_k -14.84 + delta_h 82.94 #kJ/mol +# Enthalpy of formation: -98.320 kJ/mol 98CHA + -analytic -30.95357E-2 00E+0 -43.32258E+2 00E+0 00E+0 Gaylussite -CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O - log_k -9.430 #99KON/KON - delta_h 31.099 #kJ/mol - # Enthalpy of formation: -3834.389 #kJ/mol - -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 +CaNa2(CO3)2:5H2O = Ca+2 + 2 Na+ + 2 CO3-2 + 5 H2O + log_k -9.43 #99KON/KON + delta_h 31.099 #kJ/mol +# Enthalpy of formation: -3834.387 kJ/mol + -analytic -39.81689E-1 00E+0 -16.24414E+2 00E+0 00E+0 Gibbsite -Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O - log_k 7.740 #95POK/HEL - delta_h -102.759 #kJ/mol - # Enthalpy of formation: -1293.131 #kJ/mol - -analytic -1.02626E+1 0E+0 5.36747E+3 0E+0 0E+0 +Al(OH)3 = Al+3 - 3 H+ + 3 H2O + log_k 7.74 #95POK/HEL + delta_h -102.784 #kJ/mol +# Enthalpy of formation: -1293.105 kJ/mol + -analytic -10.26698E+0 00E+0 53.68782E+2 00E+0 00E+0 + -Vm 31.96 Gismondine -Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O - log_k 39.010 - delta_h -477.046 #kJ/mol - # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM - -analytic -4.45647E+1 0E+0 2.49178E+4 0E+0 0E+0 +Ca2Al4Si4O16:9H2O = 2 Ca+2 + 4 Al+3 - 16 H+ + 4 H4(SiO4) + 9 H2O + log_k 38.97 + delta_h -477.046 #kJ/mol +# Enthalpy of formation: -11179.800kJ/mol 89CHE/RIM + -analytic -44.60487E+0 00E+0 24.91785E+3 00E+0 00E+0 + -Vm 315.07 Glaserite -Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 - log_k -7.610 #80HAR/WEA - delta_h 78.360 #kJ/mol - # Enthalpy of formation: -5709.24 #kJ/mol - -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 +Na2K6(SO4)4 = 6 K+ + 2 Na+ + 4 SO4-2 + log_k -7.61 #80HAR/WEA + delta_h 78.36 #kJ/mol +# Enthalpy of formation: -5709.240 kJ/mol 80HAR/WEA + -analytic 61.18083E-1 00E+0 -40.93028E+2 00E+0 00E+0 Glauberite -Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 - log_k 1.970 #84HAR/MOL - delta_h -13.160 #kJ/mol - # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA - -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 +Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 + log_k 1.97 #84HAR/MOL + delta_h -13.16 #kJ/mol +# Enthalpy of formation: -2829.200 kJ/mol 82WAG/EVA + -analytic -33.5533E-2 00E+0 68.73947E+1 00E+0 00E+0 Glauconite -(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O - log_k 1.860 - delta_h -129.662 #kJ/mol - # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE - -analytic -2.08558E+1 0E+0 6.77271E+3 0E+0 0E+0 +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.25 Mg+2 + 0.75 K+ + 1.25 Fe+3 + 0.25 Fe+2 + 0.5 Al+3 - 7 H+ + 3.75 H4(SiO4) - 3 H2O + log_k 1.84 + delta_h -131.056 #kJ/mol +# Enthalpy of formation: -5151.130 kJ/mol 15BLA/VIE + -analytic -21.12003E+0 00E+0 68.45532E+2 00E+0 00E+0 + -Vm 139.76 Goethite -FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O - log_k 0.390 #63SCH/MIC - delta_h -61.522 #kJ/mol - # Enthalpy of formation: -559.124 #kJ/mol - -analytic -1.03882E+1 0E+0 3.21351E+3 0E+0 0E+0 +FeOOH = Fe+3 - 3 H+ + 2 H2O + log_k 0.17 + delta_h -61.256 #kJ/mol +# Enthalpy of formation: -560.460 kJ/mol 13LEM/BER + -analytic -10.56159E+0 00E+0 31.99624E+2 00E+0 00E+0 + -Vm 20.82 + +GR-Cl +Fe3Fe(OH)8Cl = 4 Fe+2 - 8 H+ - e- + Cl- + 8 H2O + log_k 41.8 + -analytic 41.8E+0 00E+0 00E+0 00E+0 00E+0 + +GR-CO3 +Fe4Fe2(OH)12CO3:2H2O = 6 Fe+2 - 12 H+ - 2 e- + CO3-2 + 14 H2O + log_k 55.5 + -analytic 55.5E+0 00E+0 00E+0 00E+0 00E+0 Greenalite -Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 21.770 - delta_h -177.218 #kJ/mol - # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE - -analytic -9.27722E+0 0E+0 9.25673E+3 0E+0 0E+0 +Fe3Si2O5(OH)4 = 3 Fe+2 - 6 H+ + 2 H4(SiO4) + H2O + log_k 21.82 + delta_h -178.103 #kJ/mol +# Enthalpy of formation: -3301.000 kJ/mol 83MIY/KLE + -analytic -93.82306E-1 00E+0 93.02968E+2 00E+0 00E+0 + -Vm 115 + +Greigite +Fe3S4 = 3 Fe+2 - 4 H+ - 2 e- + 4 HS- + log_k -15.03 + -analytic -15.03E+0 00E+0 00E+0 00E+0 00E+0 + +GR-SO4 +Fe4Fe2(OH)12SO4 = 6 Fe+2 - 12 H+ - 2 e- + SO4-2 + 12 H2O + log_k 58.3 + -analytic 58.3E+0 00E+0 00E+0 00E+0 00E+0 Gypsum -CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O - log_k -4.610 - delta_h -1.050 #kJ/mol - # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR - -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 +CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.61 + delta_h -1.05 #kJ/mol +# Enthalpy of formation: -2022.950 kJ/mol 87GAR/PAR + -analytic -47.93952E-1 00E+0 54.84532E+0 00E+0 00E+0 + -Vm 74.69 Gyrolite -Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O - log_k 22.340 #10BLA/BOU1 - delta_h -122.847 #kJ/mol - # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 - -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 +Ca2Si3O7.5(OH):2H2O = 2 Ca+2 - 4 H+ + 3 H4(SiO4) - 1.5 H2O + log_k 22.34 #10BLA/BOU1 + delta_h -122.847 #kJ/mol +# Enthalpy of formation: -4917.990 kJ/mol 10BLA/BOU1 + -analytic 81.81294E-2 00E+0 64.16746E+2 00E+0 00E+0 + -Vm 137.34 H2MoO4(s) -H2MoO4 = 2.000H+ + 1.000MoO4-2 - log_k -13.170 - delta_h 48.763 #kJ/mol - # Enthalpy of formation: -1045.763 #kJ/mol - -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 +H2MoO4 = 2 H+ + MoO4-2 + log_k -13.17 + delta_h 48.763 #kJ/mol +# Enthalpy of formation: -1045.763 kJ/mol + -analytic -46.27089E-1 00E+0 -25.47069E+2 00E+0 00E+0 H3Cit:H2O(cr) -H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O - log_k -12.940 #05HUM/AND - delta_h 32.710 #kJ/mol - # Enthalpy of formation: -1838.46 #kJ/mol - -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 +H3Cit:H2O = 3 H+ + Cit-3 + H2O + log_k -12.94 #05HUM/AND + delta_h 32.71 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1838.460 kJ/mol + -analytic -72.09454E-1 00E+0 -17.08562E+2 00E+0 00E+0 H4Edta(cr) -H4Edta = 4.000H+ + 1.000Edta-4 - log_k -27.220 #05HUM/AND - delta_h 55.000 #kJ/mol - # Enthalpy of formation: -1759.8 #kJ/mol - -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 - -HBeidellite-Ca -Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O - log_k 2.110 - delta_h -160.492 #kJ/mol - # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.6007E+1 0E+0 8.38307E+3 0E+0 0E+0 - -HBeidellite-K -K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O - log_k 2.240 - delta_h -167.142 #kJ/mol - # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.7042E+1 0E+0 8.73042E+3 0E+0 0E+0 - -HBeidellite-Mg -Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O - log_k 2.240 - delta_h -159.892 #kJ/mol - # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.57718E+1 0E+0 8.35173E+3 0E+0 0E+0 - -HBeidellite-Na -Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O - log_k 1.860 - delta_h -171.523 #kJ/mol - # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.81895E+1 0E+0 8.95926E+3 0E+0 0E+0 - -HMontmorillonite-BCCa -Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O - log_k 2.200 - delta_h -118.557 #kJ/mol - # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.85703E+1 0E+0 6.19265E+3 0E+0 0E+0 - -HMontmorillonite-BCK -K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O - log_k 2.090 - delta_h -123.828 #kJ/mol - # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.96037E+1 0E+0 6.46798E+3 0E+0 0E+0 - -HMontmorillonite-BCMg -Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O - log_k 2.350 - delta_h -118.107 #kJ/mol - # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.83414E+1 0E+0 6.16915E+3 0E+0 0E+0 - -HMontmorillonite-BCNa -Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O - log_k 1.790 - delta_h -128.688 #kJ/mol - # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.07551E+1 0E+0 6.72183E+3 0E+0 0E+0 - -HMontmorillonite-HCCa -Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O - log_k 6.180 - delta_h -134.133 #kJ/mol - # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.73191E+1 0E+0 7.00624E+3 0E+0 0E+0 - -HMontmorillonite-HCK -K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O - log_k 4.260 - delta_h -119.730 #kJ/mol - # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.67158E+1 0E+0 6.25392E+3 0E+0 0E+0 - -HMontmorillonite-HCMg -Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O - log_k 6.500 - delta_h -133.713 #kJ/mol - # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.69255E+1 0E+0 6.98431E+3 0E+0 0E+0 - -HMontmorillonite-HCNa -Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O - log_k 4.560 - delta_h -132.493 #kJ/mol - # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.86517E+1 0E+0 6.92058E+3 0E+0 0E+0 - -HNontronite-Ca -Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O - log_k -2.830 - delta_h -109.854 #kJ/mol - # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.20756E+1 0E+0 5.73807E+3 0E+0 0E+0 - -HNontronite-K -K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O - log_k -2.700 - delta_h -116.514 #kJ/mol - # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.31123E+1 0E+0 6.08594E+3 0E+0 0E+0 - -HNontronite-Mg -Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O - log_k -2.530 - delta_h -109.254 #kJ/mol - # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.16705E+1 0E+0 5.70673E+3 0E+0 0E+0 - -HNontronite-Na -Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O - log_k -3.090 - delta_h -120.885 #kJ/mol - # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.42681E+1 0E+0 6.31425E+3 0E+0 0E+0 - -HSaponite-Ca -Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O - log_k 28.390 - delta_h -239.662 #kJ/mol - # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.35969E+1 0E+0 1.25184E+4 0E+0 0E+0 - -HSaponite-FeCa -Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O - log_k 27.980 - delta_h -235.552 #kJ/mol - # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.32869E+1 0E+0 1.23037E+4 0E+0 0E+0 - -HSaponite-FeK -K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O - log_k 28.110 - delta_h -242.212 #kJ/mol - # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.43237E+1 0E+0 1.26516E+4 0E+0 0E+0 - -HSaponite-FeMg -Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O - log_k 28.070 - delta_h -234.962 #kJ/mol - # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.30935E+1 0E+0 1.22729E+4 0E+0 0E+0 - -HSaponite-FeNa -Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O - log_k 27.720 - delta_h -246.583 #kJ/mol - # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.54794E+1 0E+0 1.28799E+4 0E+0 0E+0 - -HSaponite-K -K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O - log_k 28.520 - delta_h -246.322 #kJ/mol - # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.46337E+1 0E+0 1.28663E+4 0E+0 0E+0 - -HSaponite-Mg -Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O - log_k 28.510 - delta_h -239.062 #kJ/mol - # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.33718E+1 0E+0 1.24871E+4 0E+0 0E+0 - -HSaponite-Na -Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O - log_k 28.130 - delta_h -250.693 #kJ/mol - # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.57895E+1 0E+0 1.30946E+4 0E+0 0E+0 - -HVermiculite-Ca -Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O - log_k 97.850 - delta_h -683.046 #kJ/mol - # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.18143E+1 0E+0 3.56779E+4 0E+0 0E+0 - -HVermiculite-K -K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O - log_k 87.710 - delta_h -609.749 #kJ/mol - # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.91133E+1 0E+0 3.18494E+4 0E+0 0E+0 - -HVermiculite-Mg -Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O - log_k 68.210 - delta_h -523.376 #kJ/mol - # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.34814E+1 0E+0 2.73378E+4 0E+0 0E+0 - -HVermiculite-Na -Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O - log_k 96.550 - delta_h -673.353 #kJ/mol - # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.14162E+1 0E+0 3.51716E+4 0E+0 0E+0 +H4Edta = 4 H+ + Edta-4 + log_k -27.22 #05HUM/AND + delta_h 55 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1759.800 kJ/mol + -analytic -17.58441E+0 00E+0 -28.7285E+2 00E+0 00E+0 Halite -NaCl = 1.000Na+ + 1.000Cl- - log_k 1.590 - delta_h 3.700 #kJ/mol - # Enthalpy of formation: -411.12 #kJ/mol #98CHA - -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 +NaCl = Na+ + Cl- + log_k 1.59 + delta_h 3.7 #kJ/mol +# Enthalpy of formation: -411.120 kJ/mol 98CHA + -analytic 22.38212E-1 00E+0 -19.32645E+1 00E+0 00E+0 + -Vm 27.02 Halloysite -Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 10.320 - delta_h -192.418 #kJ/mol - # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV - -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 +Al2Si2O5(OH)4 = 2 Al+3 - 6 H+ + 2 H4(SiO4) + H2O + log_k 10.32 + delta_h -192.418 #kJ/mol +# Enthalpy of formation: -4092.600 kJ/mol 99DEL/NAV + -analytic -23.39019E+0 00E+0 10.05069E+3 00E+0 00E+0 Hausmannite -Mn3O4 = 3.000Mn+2 - 6.000H+ + 3.000H2O + 0.500O2 - log_k 18.330 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.833E+1 0E+0 0E+0 0E+0 0E+0 +Mn3O4 = 3 Mn+2 - 8 H+ - 2 e- + 4 H2O + log_k 61.32 #96FAL/REA + -analytic 61.32E+0 00E+0 00E+0 00E+0 00E+0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O + log_k 2.09 + delta_h -160.492 #kJ/mol +# Enthalpy of formation: -7056.996 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -26.02699E+0 00E+0 83.83081E+2 00E+0 00E+0 + -Vm 214.55 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.34 K+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O + log_k 2.22 + delta_h -167.142 #kJ/mol +# Enthalpy of formation: -6332.047 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -27.06202E+0 00E+0 87.30435E+2 00E+0 00E+0 + -Vm 168.65 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.17 Mg+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O + log_k 2.21 + delta_h -159.892 #kJ/mol +# Enthalpy of formation: -7090.409 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -25.80188E+0 00E+0 83.51741E+2 00E+0 00E+0 + -Vm 212.61 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.34 Na+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O + log_k 1.83 + delta_h -171.523 #kJ/mol +# Enthalpy of formation: -6861.015 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -28.21954E+0 00E+0 89.5927E+2 00E+0 00E+0 + -Vm 201.94 Heazlewoodite -Ni3S2 = 3.000Ni+2 - 4.000H+ + 2.000HS- + 1.000H2O - 0.500O2 - log_k 25.760 - delta_h -260.199 #kJ/mol - # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG - -analytic -1.98248E+1 0E+0 1.35911E+4 0E+0 0E+0 +Ni3S2 = 3 Ni+2 - 2 H+ + 2 e- + 2 HS- + log_k -17.23 + delta_h 19.564 #kJ/mol +# Enthalpy of formation: -217.200 kJ/mol 05GAM/BUG + -analytic -13.80253E+0 00E+0 -10.21899E+2 00E+0 00E+0 -Hematite -Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O - log_k -1.020 #05GRI - delta_h -123.679 #kJ/mol - # Enthalpy of formation: -831.811 #kJ/mol - -analytic -2.26876E+1 0E+0 6.46019E+3 0E+0 0E+0 +Hematite(cr) +Fe2O3 = 2 Fe+3 - 6 H+ + 3 H2O + log_k -0.83 #21RIB/BEG from 05GRI + delta_h -127.15 #kJ/mol +# Enthalpy of formation: -830.451 kJ/mol + -analytic -23.10572E+0 00E+0 66.41507E+2 00E+0 00E+0 + +Hematite(s) +Fe2O3 = 2 Fe+3 - 6 H+ + 3 H2O + log_k -0.1 + delta_h -131.312 #kJ/mol +# Enthalpy of formation: -826.290 kJ/mol 13LEM/BER + -analytic -23.10487E+0 00E+0 68.58903E+2 00E+0 00E+0 + -Vm 30.27 Hemicarboaluminate -Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O - log_k 173.200 #07MAT/LOT1 - delta_h -1188.595 #kJ/mol - # Enthalpy of formation: -15988.285 #kJ/mol - -analytic -3.50326E+1 0E+0 6.20845E+4 0E+0 0E+0 +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8 Ca+2 + 4 Al+3 - 26 H+ + CO3-2 + 35 H2O + log_k 173.2 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol +# Enthalpy of formation: -15987.789kJ/mol + -analytic -35.1177E+0 00E+0 62.10992E+3 00E+0 00E+0 + -Vm 569.02 Herzenbergite -SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- - log_k -16.210 - delta_h 83.683 #kJ/mol - # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ - -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 +SnS = Sn+2 - H+ + HS- + log_k -16.21 + delta_h 83.683 #kJ/mol +# Enthalpy of formation: -109.600 kJ/mol 12GAM/GAJ + -analytic -15.49368E-1 00E+0 -43.71068E+2 00E+0 00E+0 Heulandite_Ca -Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O - log_k 2.460 #09BLA - delta_h -155.113 #kJ/mol - # Enthalpy of formation: -10667.2 #kJ/mol #09BLA - -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.07 Ca+2 + 2.14 Al+3 - 8.56 H+ + 6.86 H4(SiO4) - 3.27 H2O + log_k 2.46 #09BLA + delta_h -155.113 #kJ/mol +# Enthalpy of formation: -10667.200kJ/mol 09BLA + -analytic -24.71463E+0 00E+0 81.02116E+2 00E+0 00E+0 + -Vm 322.06 Heulandite_Na -Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O - log_k 2.800 #09BLA - delta_h -142.780 #kJ/mol - # Enthalpy of formation: -10612.85 #kJ/mol #09BLA - -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 +Na2.14Al2.14Si6.86O18:6.17H2O = 2.14 Na+ + 2.14 Al+3 - 8.56 H+ + 6.86 H4(SiO4) - 3.27 H2O + log_k 2.8 #09BLA + delta_h -142.78 #kJ/mol +# Enthalpy of formation: -10612.850kJ/mol 09BLA + -analytic -22.21398E+0 00E+0 74.57919E+2 00E+0 00E+0 + -Vm 325 Hexahydrite -Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O - log_k -1.640 #84HAR/MOL - delta_h -4.625 #kJ/mol - # Enthalpy of formation: -3086.695 #kJ/mol - -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 +Mg(SO4):6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.64 #84HAR/MOL + delta_h -4.625 #kJ/mol +# Enthalpy of formation: -3086.692 kJ/mol + -analytic -24.50265E-1 00E+0 24.15806E+1 00E+0 00E+0 + +Hf(cr) +Hf = 4 e- + Hf+4 + log_k 97.2 + delta_h -628.91 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 79ROB/HEM + -analytic -12.9803E+0 00E+0 32.85026E+3 00E+0 00E+0 Hf(HPO4)2:H2O(s) -Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O - log_k -21.050 #25HEV/KIM recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE - -analytic -2.105E+1 0E+0 0E+0 0E+0 0E+0 - -#Hf(cr) -#Hf = 1.000Hf+4 + 2.000H2O - 4.000H+ - 1.000O2 - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Hf(HPO4)2:H2O = -2 H+ + 2 H2(PO4)- + Hf+4 + H2O + log_k -21.05 #25HEV/KIM recalculated; Uncertainty is by analogy with Zr(HPO4)2:H2O(s) and is preliminary. + delta_h -38.34 #kJ/mol +# Enthalpy of formation: -3481.600 kJ/mol 97KAR/CHE + -analytic -27.76688E+0 00E+0 20.02638E+2 00E+0 00E+0 HfO2(am) -HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O - log_k 0.900 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE - -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 +HfO2 = -4 H+ + Hf+4 + 2 H2O + log_k 0.9 #01RAI/XIA + delta_h -98.87 #kJ/mol +# Enthalpy of formation: -1101.700 kJ/mol 98KAR/CHE + -analytic -16.42128E+0 00E+0 51.6434E+2 00E+0 00E+0 HfO2(cr) -HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O - log_k -5.600 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH - -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 +HfO2 = -4 H+ + Hf+4 + 2 H2O + log_k -5.62 + delta_h -82.94 #kJ/mol +# Enthalpy of formation: -1117.630 kJ/mol 75KOR/USH + -analytic -20.15046E+0 00E+0 43.32258E+2 00E+0 00E+0 -Hg2SeO3(s) -Hg2SeO3 = 1.000SeO3-2 + 1.000Hg2+2 - log_k -15.200 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.52E+1 0E+0 0E+0 0E+0 0E+0 +Hg(l) +Hg = 2 e- + Hg+2 + log_k 28.85 + delta_h -170.21 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -96.9512E-2 00E+0 88.90687E+2 00E+0 00E+0 -HgSeO3(s) -HgSeO3 = 1.000Hg+2 + 1.000SeO3-2 - log_k -16.200 #05OLI/NOL - delta_h 36.650 #kJ/mol - # Enthalpy of formation: -373.6 #kJ/mol #05OLI/NOL - -analytic -9.77921E+0 0E+0 -1.91436E+3 0E+0 0E+0 +Hg2Cl2(s) +Hg2Cl2 = 2 Cl- + Hg2+2 + log_k -17.85 + delta_h 98.03 #kJ/mol +# Enthalpy of formation: -265.370 kJ/mol 89COX/WAG + -analytic -67.58812E-2 00E+0 -51.20464E+2 00E+0 00E+0 + +Hg3(PO4)2(s) +Hg3(PO4)2 = -4 H+ + 2 H2(PO4)- + 3 Hg+2 + log_k -13.01 #05POW/BRO + -analytic -13.01E+0 00E+0 00E+0 00E+0 00E+0 + +HgCl2(s) +HgCl2 = 2 Cl- + Hg+2 + log_k -14.57 #74AND/CUM + -analytic -14.57E+0 00E+0 00E+0 00E+0 00E+0 + +HgCO3:2HgO(s) +HgCO3:2HgO = -4 H+ + CO3-2 + 2 H2O + 3 Hg+2 + log_k -11.48 #05POW/BRO + -analytic -11.48E+0 00E+0 00E+0 00E+0 00E+0 + +HgHPO4(s) +HgHPO4 = - H+ + H2(PO4)- + Hg+2 + log_k -7.16 #05POW/BRO + -analytic -71.6E-1 00E+0 00E+0 00E+0 00E+0 + +HgO(s) +HgO = -2 H+ + H2O + Hg+2 + log_k 2.37 #05POW/BRO + delta_h -25.3 #kJ/mol 05POW/BRO +# Enthalpy of formation: -90.320 kJ/mol + -analytic -20.6237E-1 00E+0 13.21511E+2 00E+0 00E+0 Hillebrandite -Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O - log_k 36.950 #10BLA/BOU1 - delta_h -219.135 #kJ/mol - # Enthalpy of formation: -2662.48 #kJ/mol #56NEW - -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 +Ca2SiO3(OH)2:0.17H2O = 2 Ca+2 - 4 H+ + H4(SiO4) + 1.17 H2O + log_k 36.95 #10BLA/BOU1 + delta_h -219.135 #kJ/mol +# Enthalpy of formation: -2662.480 kJ/mol 56NEW + -analytic -14.40804E-1 00E+0 11.44622E+3 00E+0 00E+0 + -Vm 72.58 -Ho(OH)3(am) -Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O - log_k 17.480 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.17 Ca+2 + 0.34 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) + 0.45 H2O + log_k 2.18 + delta_h -118.558 #kJ/mol +# Enthalpy of formation: -6999.676 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -18.59047E+0 00E+0 61.92716E+2 00E+0 00E+0 + -Vm 216.02 -Ho(OH)3(s) -Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O - log_k 15.430 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.34 Mg+2 + 0.34 K+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 2.04 H2O + log_k 2.07 + delta_h -123.827 #kJ/mol +# Enthalpy of formation: -6276.107 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -19.62356E+0 00E+0 64.67935E+2 00E+0 00E+0 + -Vm 170.13 -Ho(PO4):xH2O(s) -Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- - log_k -4.640 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.51 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) + 0.61 H2O + log_k 2.33 + delta_h -118.107 #kJ/mol +# Enthalpy of formation: -7032.939 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -18.36146E+0 00E+0 61.69158E+2 00E+0 00E+0 + -Vm 214.08 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.34 Mg+2 + 0.34 Na+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 0.16 H2O + log_k 1.77 + delta_h -128.688 #kJ/mol +# Enthalpy of formation: -6804.595 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -20.77517E+0 00E+0 67.21842E+2 00E+0 00E+0 + -Vm 203.42 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.3 Ca+2 + 0.6 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) + 0.45 H2O + log_k 6.15 + delta_h -134.134 #kJ/mol +# Enthalpy of formation: -7036.126 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -17.34927E+0 00E+0 70.06307E+2 00E+0 00E+0 + -Vm 220.76 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.6 Mg+2 + 0.6 K+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 2.04 H2O + log_k 4.24 + delta_h -119.73 #kJ/mol +# Enthalpy of formation: -6327.197 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -16.7358E+0 00E+0 62.53933E+2 00E+0 00E+0 + -Vm 174.18 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.9 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) + 0.61 H2O + log_k 6.47 + delta_h -133.713 #kJ/mol +# Enthalpy of formation: -7059.479 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -16.95551E+0 00E+0 69.84316E+2 00E+0 00E+0 + -Vm 215.18 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.6 Mg+2 + 0.6 Na+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 0.16 H2O + log_k 4.54 + delta_h -132.492 #kJ/mol +# Enthalpy of formation: -6844.715 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -18.6716E+0 00E+0 69.20539E+2 00E+0 00E+0 + -Vm 206.92 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O + log_k -2.89 + delta_h -111.618 #kJ/mol +# Enthalpy of formation: -6290.336 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -22.44463E+0 00E+0 58.30214E+2 00E+0 00E+0 + -Vm 214.18 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.34 K+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O + log_k 0.38 + delta_h -118.278 #kJ/mol +# Enthalpy of formation: -5565.377 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -20.34142E+0 00E+0 61.7809E+2 00E+0 00E+0 + -Vm 168.28 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.17 Mg+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O + log_k -2.59 + delta_h -111.018 #kJ/mol +# Enthalpy of formation: -6323.749 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -22.03952E+0 00E+0 57.98874E+2 00E+0 00E+0 + -Vm 212.67 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.34 Na+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O + log_k -3.14 + delta_h -122.648 #kJ/mol +# Enthalpy of formation: -6094.355 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -24.62701E+0 00E+0 64.06351E+2 00E+0 00E+0 + -Vm 201.57 Ho(cr) -Ho = 1.000Ho+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 182.795 - delta_h -1126.687 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -1.45917E+1 0E+0 5.88508E+4 0E+0 0E+0 +Ho = Ho+3 + 3 e- + log_k 118.31 + delta_h -707.042 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic -55.58441E-1 00E+0 36.93138E+3 00E+0 00E+0 -Ho2(CO3)3(cr) -Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 - log_k -33.800 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 +Ho(OH)3(am) +Ho(OH)3 = -3 H+ + Ho+3 + 3 H2O + log_k 17.48 #98DIA/RAG + -analytic 17.48E+0 00E+0 00E+0 00E+0 00E+0 + +Ho(OH)3(s) +Ho(OH)3 = -3 H+ + Ho+3 + 3 H2O + log_k 15.43 #98DIA/RAG + -analytic 15.43E+0 00E+0 00E+0 00E+0 00E+0 + +Ho(PO4):xH2O(s) +Ho(PO4) = -2 H+ + Ho+3 + H2(PO4)- + log_k -4.64 #95SPA/BRU + -analytic -46.4E-1 00E+0 00E+0 00E+0 00E+0 + +Ho2(CO3)3(s) +Ho2(CO3)3 = 2 Ho+3 + 3 CO3-2 + log_k -33.8 #95SPA/BRU + -analytic -33.8E+0 00E+0 00E+0 00E+0 00E+0 Ho2O3(s) -Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O - log_k 47.410 - delta_h -390.718 #kJ/mol - # Enthalpy of formation: -1880.856 #kJ/mol - -analytic -2.10408E+1 0E+0 2.04086E+4 0E+0 0E+0 +Ho2O3 = -6 H+ + 2 Ho+3 + 3 H2O + log_k 47.41 + delta_h -390.706 #kJ/mol +# Enthalpy of formation: -1880.868 kJ/mol + -analytic -21.03875E+0 00E+0 20.408E+3 00E+0 00E+0 HoCl3:6H2O(s) -HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O - log_k 5.390 #95SPA/BRU - delta_h -43.855 #kJ/mol - # Enthalpy of formation: -2879.407 #kJ/mol - -analytic -2.29305E+0 0E+0 2.2907E+3 0E+0 0E+0 +HoCl3:6H2O = Ho+3 + 3 Cl- + 6 H2O + log_k 5.39 #95SPA/BRU + delta_h -43.846 #kJ/mol +# Enthalpy of formation: -2879.413 kJ/mol + -analytic -22.91489E-1 00E+0 22.90236E+2 00E+0 00E+0 HoF3:0.5H2O(s) -HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O - log_k -16.400 #95SPA/BRU - delta_h -149.007 #kJ/mol - # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA - -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 +HoF3:0.5H2O = Ho+3 + 3 F- + 0.5 H2O + log_k -16.4 #95SPA/BRU + delta_h -149.007 #kJ/mol +# Enthalpy of formation: -1707.000 kJ/mol 82WAG/EVA + -analytic -42.50491E+0 00E+0 77.83178E+2 00E+0 00E+0 HoPO4:H2O(cr) -HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O - log_k -5.560 #97LIU/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 +HoPO4:H2O = -2 H+ + Ho+3 + H2(PO4)- + H2O + log_k -5.56 #97LIU/BYR + -analytic -55.6E-1 00E+0 00E+0 00E+0 00E+0 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 3 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O + log_k 28.36 + delta_h -239.662 #kJ/mol +# Enthalpy of formation: -7302.026 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -13.62698E+0 00E+0 12.51842E+3 00E+0 00E+0 + -Vm 223.01 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 2 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O + log_k 27.97 + delta_h -235.847 #kJ/mol +# Enthalpy of formation: -6929.136 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -13.34862E+0 00E+0 12.31915E+3 00E+0 00E+0 + -Vm 225.59 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2 Mg+2 + 0.34 K+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O + log_k 28.11 + delta_h -242.507 #kJ/mol +# Enthalpy of formation: -6204.177 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -14.3754E+0 00E+0 12.66702E+3 00E+0 00E+0 + -Vm 179.69 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.17 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O + log_k 28.07 + delta_h -235.257 #kJ/mol +# Enthalpy of formation: -6962.539 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -13.14526E+0 00E+0 12.28833E+3 00E+0 00E+0 + -Vm 223.85 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2 Mg+2 + 0.34 Na+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O + log_k 27.72 + delta_h -246.878 #kJ/mol +# Enthalpy of formation: -6733.155 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -15.53117E+0 00E+0 12.89534E+3 00E+0 00E+0 + -Vm 212.99 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3 Mg+2 + 0.34 K+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O + log_k 28.49 + delta_h -246.322 #kJ/mol +# Enthalpy of formation: -6577.067 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -14.66376E+0 00E+0 12.86629E+3 00E+0 00E+0 + -Vm 177.11 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.17 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O + log_k 28.48 + delta_h -239.062 #kJ/mol +# Enthalpy of formation: -7335.439 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -13.40186E+0 00E+0 12.48708E+3 00E+0 00E+0 + -Vm 221.08 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3 Mg+2 + 0.34 Na+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O + log_k 28.03 + delta_h -250.288 #kJ/mol +# Enthalpy of formation: -7106.450 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -15.81858E+0 00E+0 13.07345E+3 00E+0 00E+0 + -Vm 210.4 + +HVermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2:4.45H2O = 0.43 Ca+2 + 3 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 3.89 H2O + log_k 97.82 + delta_h -683.046 #kJ/mol +# Enthalpy of formation: -7114.496 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -21.84452E+0 00E+0 35.67798E+3 00E+0 00E+0 + -Vm 219.36 + +HVermiculite-K +K0.86Mg3Si3.14Al0.86O10(OH)2:1.96H2O = 3 Mg+2 + 0.86 K+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 1.4 H2O + log_k 87.68 + delta_h -609.749 #kJ/mol +# Enthalpy of formation: -6459.427 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -19.14344E+0 00E+0 31.84941E+3 00E+0 00E+0 + -Vm 175.49 + +HVermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2:4.61H2O = 3.43 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 4.05 H2O + log_k 68.18 + delta_h -523.376 #kJ/mol +# Enthalpy of formation: -7287.219 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -23.51154E+0 00E+0 27.33783E+3 00E+0 00E+0 + -Vm 222.24 + +HVermiculite-Na +Na0.86Mg3Si3.14Al0.86O10(OH)2:3.84H2O = 3 Mg+2 + 0.86 Na+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 3.28 H2O + log_k 96.52 + delta_h -673.353 #kJ/mol +# Enthalpy of formation: -6923.035 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -21.44638E+0 00E+0 35.17168E+3 00E+0 00E+0 + -Vm 210.12 Hydrocerussite -Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O - log_k -17.910 - delta_h -5.160 #kJ/mol - # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR - -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 +Pb3(CO3)2(OH)2 = 3 Pb+2 - 2 H+ + 2 CO3-2 + 2 H2O + log_k -17.91 + delta_h -5.16 #kJ/mol +# Enthalpy of formation: -1914.200 kJ/mol 83SAN/BAR + -analytic -18.81399E+0 00E+0 26.95256E+1 00E+0 00E+0 Hydrophilite -CaCl2 = 1.000Ca+2 + 2.000Cl- - log_k 11.770 - delta_h -81.360 #kJ/mol - # Enthalpy of formation: -795.8 #kJ/mol #98CHA - -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 +CaCl2 = Ca+2 + 2 Cl- + log_k 11.77 + delta_h -81.36 #kJ/mol +# Enthalpy of formation: -795.800 kJ/mol 98CHA + -analytic -24.8366E-1 00E+0 42.49729E+2 00E+0 00E+0 Hydrotalcite -Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O - log_k 73.740 #92ATK/GLA - delta_h -583.985 #kJ/mol - # Enthalpy of formation: -7219.925 #kJ/mol - -analytic -2.85696E+1 0E+0 3.05036E+4 0E+0 0E+0 +Mg4Al2(OH)14:3H2O = 4 Mg+2 + 2 Al+3 - 14 H+ + 17 H2O + log_k 73.74 #92ATK/GLA + delta_h -584.22 #kJ/mol +# Enthalpy of formation: -7219.684 kJ/mol + -analytic -28.61095E+0 00E+0 30.51594E+3 00E+0 00E+0 + -Vm 227.36 Hydrotalcite-CO3 -Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O - log_k 50.860 #03JOH/GLA - delta_h -542.565 #kJ/mol - # Enthalpy of formation: -7079.085 #kJ/mol - -analytic -4.41932E+1 0E+0 2.83401E+4 0E+0 0E+0 +Mg4Al2(OH)12CO3:2H2O = 4 Mg+2 + 2 Al+3 - 12 H+ + CO3-2 + 14 H2O + log_k 50.86 #03JOH/GLA + delta_h -542.756 #kJ/mol +# Enthalpy of formation: -7078.889 kJ/mol + -analytic -44.22677E+0 00E+0 28.35012E+3 00E+0 00E+0 + -Vm 231.46 Hydroxyapatite -Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k 14.350 #84NAN - delta_h -178.487 #kJ/mol - # Enthalpy of formation: -6730.143 #kJ/mol - -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 +Ca5(OH)(PO4)3 = 5 Ca+2 - 7 H+ + 3 H2(PO4)- + H2O + log_k 14.35 #84NAN + delta_h -178.487 #kJ/mol +# Enthalpy of formation: -6730.141 kJ/mol + -analytic -16.91958E+0 00E+0 93.23025E+2 00E+0 00E+0 + -Vm 159.6 -Illite-Al -K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O - log_k 13.020 - delta_h -266.372 #kJ/mol - # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE - -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 +I2(cr) +I2 = -2 e- + 2 I- + log_k 18.12 + delta_h -113.56 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -17.74858E-1 00E+0 59.31652E+2 00E+0 00E+0 -Illite-FeII -K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O - log_k 9.450 - delta_h -216.501 #kJ/mol - # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE - -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 - -Illite-Mg -K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O - log_k 11.010 - delta_h -225.651 #kJ/mol - # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE - -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 - -Illite-Smec_ISCz-1(2.996H2O) -(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O - log_k 13.650 - delta_h -225.171 #kJ/mol - # Enthalpy of formation: -6624.62 #kJ/mol #09GAI - -analytic -2.57982E+1 0E+0 1.17615E+4 0E+0 0E+0 - -Illite/smectiteISCz-1 -(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O - log_k 10.900 - delta_h -224.050 #kJ/mol - # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI - -analytic -2.83518E+1 0E+0 1.17029E+4 0E+0 0E+0 +Illite/smectite ISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092 Ca+2 + 0.255 Mg+2 + 0.439 K+ + 0.034 Fe+3 + 0.011 Fe+2 + 2.169 Al+3 - 7.764 H+ + 3.559 H4(SiO4) - 2.236 H2O + log_k 10.89 + delta_h -224.089 #kJ/mol +# Enthalpy of formation: -5787.400 kJ/mol 14BLA/GAI + -analytic -28.36871E+0 00E+0 11.70498E+3 00E+0 00E+0 + -Vm 137.13 Illite_Imt-2 -(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O - log_k 11.540 - delta_h -230.806 #kJ/mol - # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA - -analytic -2.88954E+1 0E+0 1.20558E+4 0E+0 0E+0 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241 Mg+2 + 0.762 K+ + 0.044 Na+ + 0.292 Fe+3 + 0.084 Fe+2 + 2.04 Al+3 - 8.452 H+ + 3.387 H4(SiO4) - 1.548 H2O + log_k 11.52 + delta_h -231.139 #kJ/mol +# Enthalpy of formation: -5711.250 kJ/mol 12GAI/BLA + -analytic -28.97381E+0 00E+0 12.07323E+3 00E+0 00E+0 + -Vm 139.18 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = 0.85 K+ + 2.85 Al+3 - 9.4 H+ + 3.15 H4(SiO4) - 0.6 H2O + log_k 13.02 + delta_h -266.372 #kJ/mol +# Enthalpy of formation: -5913.650 kJ/mol 15BLA/VIE + -analytic -33.64637E+0 00E+0 13.91358E+3 00E+0 00E+0 + -Vm 138.98 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.85 K+ + 0.25 Fe+2 + 2.35 Al+3 - 8.4 H+ + 3.4 H4(SiO4) - 1.6 H2O + log_k 9.46 + delta_h -216.574 #kJ/mol +# Enthalpy of formation: -5796.290 kJ/mol 15BLA/VIE + -analytic -28.48214E+0 00E+0 11.31245E+3 00E+0 00E+0 + -Vm 140.67 + +Illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.85 K+ + 0.25 Fe+3 + 2.6 Al+3 - 9.4 H+ + 3.15 H4(SiO4) - 0.6 H2O + log_k 12.36 + delta_h -262.546 #kJ/mol +# Enthalpy of formation: -5795.390 kJ/mol 15BLA/VIE + -analytic -33.63608E+0 00E+0 13.71373E+3 00E+0 00E+0 + -Vm 138.92 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.25 Mg+2 + 0.85 K+ + 2.35 Al+3 - 8.4 H+ + 3.4 H4(SiO4) - 1.6 H2O + log_k 11.01 + delta_h -225.651 #kJ/mol +# Enthalpy of formation: -5881.390 kJ/mol 15BLA/VIE + -analytic -28.52236E+0 00E+0 11.78657E+3 00E+0 00E+0 + -Vm 140.06 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218 Mg+2 + 0.53 K+ + 0.134 Na+ + 0.05 Fe+3 + 0.017 Fe+2 + 2.152 Al+3 - 7.74 H+ + 3.565 H4(SiO4) + 0.736 H2O + log_k 13.61 + delta_h -225.228 #kJ/mol +# Enthalpy of formation: -6624.620 kJ/mol 09GAI + -analytic -25.84825E+0 00E+0 11.76448E+3 00E+0 00E+0 + -Vm 192.42 Jaffeite -Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O - log_k 114.060 - delta_h -636.768 #kJ/mol - # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 - -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 +Ca6(Si2O7)(OH)6 = 6 Ca+2 - 12 H+ + 2 H4(SiO4) + 5 H2O + log_k 114.06 + delta_h -636.768 #kJ/mol +# Enthalpy of formation: -6972.770 kJ/mol 10BLA/BOU1 + -analytic 25.03035E-1 00E+0 33.26071E+3 00E+0 00E+0 + -Vm 174.38 Jennite -Ca9Si6O16(OH)10:6(H2O) = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O - log_k 147.330 #10BLA/BOU1 - delta_h -751.764 #kJ/mol - # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 - -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 - -K(NO3)(s) -K(NO3) = 1.000K+ + 1.000NO3- - log_k -0.100 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 - -K(OH)(s) -K(OH) = 1.000K+ - 1.000H+ + 1.000H2O - log_k 24.600 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 - -K(TcO4)(s) -K(TcO4) = 1.000K+ + 1.000TcO4- - log_k -2.280 - delta_h 53.560 #kJ/mol - # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN - -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 +Ca9Si6O16(OH)10:6H2O = 9 Ca+2 - 18 H+ + 6 H4(SiO4) + 8 H2O + log_k 147.33 #10BLA/BOU1 + delta_h -751.764 #kJ/mol +# Enthalpy of formation: -15189.040kJ/mol 10BLA/BOU1 + -analytic 15.6266E+0 00E+0 39.26737E+3 00E+0 00E+0 + -Vm 456.4 K(cr) -K = 1.000K+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 70.985 - delta_h -392.022 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic 2.30588E+0 0E+0 2.04767E+4 0E+0 0E+0 +K = K+ + e- + log_k 49.49 + delta_h -252.14 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 53.16968E-1 00E+0 13.17019E+3 00E+0 00E+0 -K-carbonate -K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O - log_k 3.030 #84HAR/MOL - delta_h -1.188 #kJ/mol - # Enthalpy of formation: -1607.067 #kJ/mol - -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 +K(NO3)(s) +K(NO3) = K+ + NO3- + log_k -0.1 #96FAL/REA + -analytic -10E-2 00E+0 00E+0 00E+0 00E+0 -K-trona -K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O - log_k -9.100 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 +K(OH)(s) +K(OH) = K+ - H+ + H2O + log_k 24.6 #96FAL/REA + -analytic 24.6E+0 00E+0 00E+0 00E+0 00E+0 K2CO3(cr) -K2CO3 = 2.000K+ + 1.000CO3-2 - log_k 5.410 - delta_h -31.798 #kJ/mol - # Enthalpy of formation: -1147.712 #kJ/mol - -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 +K2CO3 = 2 K+ + CO3-2 + log_k 5.41 + delta_h -31.798 #kJ/mol 74NAU/RYZ +# Enthalpy of formation: -1147.712 kJ/mol + -analytic -16.07705E-2 00E+0 16.60925E+2 00E+0 00E+0 K2O(s) -K2O = 2.000K+ - 2.000H+ + 1.000H2O - log_k 84.110 - delta_h -426.940 #kJ/mol - # Enthalpy of formation: -363.17 #kJ/mol #98CHA - -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 +K2O = 2 K+ - 2 H+ + H2O + log_k 84.11 + delta_h -426.94 #kJ/mol +# Enthalpy of formation: -363.170 kJ/mol 98CHA + -analytic 93.13323E-1 00E+0 22.30063E+3 00E+0 00E+0 -K4NpO2(CO3)3(s) -K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 - log_k -26.400 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 +K3NpO2(CO3)2(cr) +K3NpO2(CO3)2 = 3 K+ + NpO2+ + 2 CO3-2 + log_k -15.46 #03GUI/FAN + -analytic -15.46E+0 00E+0 00E+0 00E+0 00E+0 -KAl(SO4)2(s) -KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 - log_k 3.740 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 - -KAl(SO4)2:12H2O(s) -KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O - log_k -6.680 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 - -KBr(s) -KBr = 1.000K+ + 1.000Br- - log_k 1.130 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 - -KFe(CrO4)2:2H2O(s) -KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O - log_k -19.390 #98BAR/PAL - delta_h 27.540 #kJ/mol #98BAR/PAL - # Enthalpy of formation: -2658.34 #kJ/mol - -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 - -KFe3(CrO4)2(OH)6(cr) -KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O - log_k -18.400 #96BAR/PAL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 - -KH2PO4(cr) -KH2PO4 = 1.000K+ + 1.000H2(PO4)- - log_k -0.370 - delta_h 19.686 #kJ/mol #74NAU/RYZ - # Enthalpy of formation: -1574.426 #kJ/mol - -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 - -KI(s) -KI = 1.000K+ + 1.000I- - log_k 1.740 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 +K4NpO2(CO3)3(cr) +K4NpO2(CO3)3 = 4 K+ + NpO2+2 + 3 CO3-2 + log_k -26.93 #01LEM/FUG + -analytic -26.93E+0 00E+0 00E+0 00E+0 00E+0 Kainite -KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O - log_k -0.190 #84HAR/MOL - delta_h -12.950 #kJ/mol - # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA - -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 +KMgCl(SO4):3H2O = Mg+2 + K+ + SO4-2 + Cl- + 3 H2O + log_k -0.19 #84HAR/MOL + delta_h -12.95 #kJ/mol +# Enthalpy of formation: -2640.100 kJ/mol 82WAG/EVA + -analytic -24.58743E-1 00E+0 67.64256E+1 00E+0 00E+0 + +KAl(OH)4 +KAl(OH)4 = K+ + Al+3 - 4 H+ + 4 H2O + log_k 24.22 + delta_h -211.675 #kJ/mol +# Enthalpy of formation: -1722.185 kJ/mol 97POK/HEL2 + -analytic -12.86387E+0 00E+0 11.05656E+3 00E+0 00E+0 + +KAl(SO4)2(s) +KAl(SO4)2 = K+ + Al+3 + 2 SO4-2 + log_k 3.74 #96FAL/REA + -analytic 37.4E-1 00E+0 00E+0 00E+0 00E+0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -6.68 #96FAL/REA + -analytic -66.8E-1 00E+0 00E+0 00E+0 00E+0 Kalicinite -KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 - log_k -10.060 #84HAR/MOL - delta_h 34.950 #kJ/mol - # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ - -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 +KHCO3 = K+ + H+ + CO3-2 + log_k -10.06 #84HAR/MOL + delta_h 34.95 #kJ/mol +# Enthalpy of formation: -962.320 kJ/mol 74NAU/RYZ + -analytic -39.37023E-1 00E+0 -18.25566E+2 00E+0 00E+0 Kaolinite -Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 6.510 - delta_h -169.718 #kJ/mol - # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV - -analytic -2.32233E+1 0E+0 8.86498E+3 0E+0 0E+0 +Al2(Si2O5)(OH)4 = 2 Al+3 - 6 H+ + 2 H4(SiO4) + H2O + log_k 6.5 + delta_h -169.718 #kJ/mol +# Enthalpy of formation: -4115.300 kJ/mol 01FIA/NAV + -analytic -23.23332E+0 00E+0 88.64989E+2 00E+0 00E+0 + -Vm 99.34 Katoite -Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O - log_k 71.160 #10BLA/BOU2 - delta_h -545.657 #kJ/mol - # Enthalpy of formation: -5907.977 #kJ/mol - -analytic -2.44349E+1 0E+0 2.85016E+4 0E+0 0E+0 +Ca3Al2(SiO4)(OH)8 = 3 Ca+2 + 2 Al+3 - 12 H+ + H4(SiO4) + 8 H2O + log_k 71.16 #10BLA/BOU2 + delta_h -545.767 #kJ/mol +# Enthalpy of formation: -5907.865 kJ/mol + -analytic -24.45427E+0 00E+0 28.5074E+3 00E+0 00E+0 + -Vm 141.51 + +K-Boltwoodite +K(UO2)(SiO3OH):H2O = K+ + UO2+2 - 3 H+ + H4(SiO4) + H2O + log_k 4.48 #20GRE/GAO + delta_h -27.146 #kJ/mol +# Enthalpy of formation: -2991.019 kJ/mol + -analytic -27.57751E-2 00E+0 14.17934E+2 00E+0 00E+0 + +KBr(s) +KBr = K+ + Br- + log_k 1.13 #96FAL/REA + -analytic 11.3E-1 00E+0 00E+0 00E+0 00E+0 + +K-carbonate +K2CO3:1.5H2O = 2 K+ + CO3-2 + 1.5 H2O + log_k 3.03 #84HAR/MOL + delta_h -1.188 #kJ/mol +# Enthalpy of formation: -1607.068 kJ/mol + -analytic 28.21871E-1 00E+0 62.05356E+0 00E+0 00E+0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = K+ + Fe+3 + 2 CrO4-2 + 2 H2O + log_k -19.39 #98BAR/PAL + delta_h 27.54 #kJ/mol 98BAR/PAL +# Enthalpy of formation: -2659.396 kJ/mol + -analytic -14.5652E+0 00E+0 -14.38514E+2 00E+0 00E+0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = K+ + 3 Fe+3 - 6 H+ + 2 CrO4-2 + 6 H2O + log_k -18.4 #96BAR/PAL + -analytic -18.4E+0 00E+0 00E+0 00E+0 00E+0 + +KH2PO4 +KH2PO4 = K+ + H2(PO4)- + log_k -0.44 #97MAR/SMI + -analytic -44E-2 00E+0 00E+0 00E+0 00E+0 + +KH2PO4(cr) +KH2PO4 = K+ + H2(PO4)- + log_k -0.37 + delta_h 19.686 #kJ/mol 74NAU/RYZ +# Enthalpy of formation: -1574.426 kJ/mol + -analytic 30.78839E-1 00E+0 -10.28271E+2 00E+0 00E+0 + +KI(s) +KI = K+ + I- + log_k 1.74 #96FAL/REA + -analytic 17.4E-1 00E+0 00E+0 00E+0 00E+0 + +KNpO2CO3(cr) +KNpO2CO3 = K+ + NpO2+ + CO3-2 + log_k -13.15 #03GUI/FAN + -analytic -13.15E+0 00E+0 00E+0 00E+0 00E+0 + +KTcO4(cr) +KTcO4 = K+ + TcO4- + log_k -2.29 #99RAR/RAN + delta_h 53.26 #kJ/mol 99RAR/RAN +# Enthalpy of formation: -1034.800 kJ/mol + -analytic 70.40751E-1 00E+0 -27.81964E+2 00E+0 00E+0 + +K-trona +K2NaH(CO3)2:2H2O = 2 K+ + Na+ + H+ + 2 CO3-2 + 2 H2O + log_k -9.1 #84HAR/MOL + -analytic -91E-1 00E+0 00E+0 00E+0 00E+0 Lanarkite -PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O - log_k 2.630 #82ABD/THO - delta_h -39.234 #kJ/mol - # Enthalpy of formation: -1154.096 #kJ/mol - -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 +PbSO4:PbO = 2 Pb+2 - 2 H+ + SO4-2 + H2O + log_k 2.63 #82ABD/THO + delta_h -39.234 #kJ/mol +# Enthalpy of formation: -1154.096 kJ/mol + -analytic -42.43502E-1 00E+0 20.49335E+2 00E+0 00E+0 + +Langite +Cu4SO4(OH)6:H2O = 4 Cu+2 - 6 H+ + SO4-2 + 7 H2O + log_k 17.49 + delta_h -165.074 #kJ/mol +# Enthalpy of formation: -2485.474 kJ/mol + -analytic -11.42972E+0 00E+0 86.22416E+2 00E+0 00E+0 Lansfordite -Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O - log_k -5.040 - delta_h 2.890 #kJ/mol - # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON - -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 +Mg(CO3):5H2O = Mg+2 + CO3-2 + 5 H2O + log_k -5.04 + delta_h 2.89 #kJ/mol +# Enthalpy of formation: -2574.270 kJ/mol 99KON/KON + -analytic -45.33694E-1 00E+0 -15.09552E+1 00E+0 00E+0 Laumontite -CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - log_k 11.700 - delta_h -213.576 #kJ/mol - # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV - -analytic -2.57169E+1 0E+0 1.11558E+4 0E+0 0E+0 +CaAl2Si4O12:4H2O = Ca+2 + 2 Al+3 - 8 H+ + 4 H4(SiO4) + log_k 11.67 + delta_h -213.576 #kJ/mol +# Enthalpy of formation: -7251.000 kJ/mol 96KIS/NAV + -analytic -25.74691E+0 00E+0 11.15585E+3 00E+0 00E+0 + -Vm 207.53 Laurionite -PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O - log_k 0.620 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 +PbClOH = Pb+2 - H+ + Cl- + H2O + log_k 0.62 #99LOT/OCH + -analytic 62E-2 00E+0 00E+0 00E+0 00E+0 Lawrencite -FeCl2 = 1.000Fe+2 + 2.000Cl- - log_k 8.890 - delta_h -82.460 #kJ/mol - # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM - -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 +FeCl2 = Fe+2 + 2 Cl- + log_k 8.93 + delta_h -82.921 #kJ/mol +# Enthalpy of formation: -341.534 kJ/mol 13LEM/BER + -analytic -55.97136E-1 00E+0 43.31265E+2 00E+0 00E+0 Leonhardtite -MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O - log_k -0.890 #80HAR/WEA - delta_h -24.030 #kJ/mol - # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ - -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 +MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O + log_k -0.89 #80HAR/WEA + delta_h -24.03 #kJ/mol +# Enthalpy of formation: -2495.630 kJ/mol 74NAU/RYZ + -analytic -50.99875E-1 00E+0 12.55174E+2 00E+0 00E+0 Leonite -K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O - log_k -3.980 #84HAR/MOL - delta_h 15.290 #kJ/mol - # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ - -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 +K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O + log_k -3.98 #84HAR/MOL + delta_h 15.29 #kJ/mol +# Enthalpy of formation: -3948.570 kJ/mol 74NAU/RYZ + -analytic -13.01307E-1 00E+0 -79.86523E+1 00E+0 00E+0 Lepidocrocite -FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O - log_k 0.750 #98DIA2 in 98CHI - delta_h -64.260 #kJ/mol - # Enthalpy of formation: -556.4 #kJ/mol - -analytic -1.05079E+1 0E+0 3.35653E+3 0E+0 0E+0 +FeOOH = Fe+3 - 3 H+ + 2 H2O + log_k 1.86 + delta_h -72.516 #kJ/mol +# Enthalpy of formation: -549.200 kJ/mol 13LEM/BER + -analytic -10.84426E+0 00E+0 37.87774E+2 00E+0 00E+0 + +Li(cr) +Li = e- + Li+ + log_k 51.32 + delta_h -278.47 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 25.3415E-1 00E+0 14.5455E+3 00E+0 00E+0 + +Liebigite +Ca2UO2(CO3)3:10H2O = 2 Ca+2 + UO2+2 + 3 CO3-2 + 10 H2O + log_k -32.3 #19LEE/AMA + delta_h 55.71 #kJ/mol +# Enthalpy of formation: -7044.700 kJ/mol 20GRE/GAO + -analytic -22.54003E+0 00E+0 -29.09936E+2 00E+0 00E+0 Linnaeite -Co3S4 = 3.000Co+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 - log_k -85.750 - delta_h 416.263 #kJ/mol - # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM - -analytic -1.2824E+1 0E+0 -2.17429E+4 0E+0 0E+0 +Co3S4 = 3 Co+2 - 4 H+ - 2 e- + 4 HS- + log_k -42.76 + delta_h 136.5 #kJ/mol +# Enthalpy of formation: -374.500 kJ/mol 95ROB/HEM + -analytic -18.84623E+0 00E+0 -71.29892E+2 00E+0 00E+0 Litharge -PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O - log_k 12.630 - delta_h -65.501 #kJ/mol - # Enthalpy of formation: -219.409 #kJ/mol #98CHA - -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 +PbO = Pb+2 - 2 H+ + H2O + log_k 12.63 + delta_h -65.501 #kJ/mol +# Enthalpy of formation: -219.409 kJ/mol 98CHA + -analytic 11.54717E-1 00E+0 34.21356E+2 00E+0 00E+0 Lizardite -Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 33.100 - delta_h -247.218 #kJ/mol - # Enthalpy of formation: -4362 #kJ/mol #04EVA - -analytic -1.02107E+1 0E+0 1.29131E+4 0E+0 0E+0 +Mg3Si2O5(OH)4 = 3 Mg+2 - 6 H+ + 2 H4(SiO4) + H2O + log_k 33.08 + delta_h -247.218 #kJ/mol +# Enthalpy of formation: -4362.000 kJ/mol 04EVA + -analytic -10.23073E+0 00E+0 12.9131E+3 00E+0 00E+0 + -Vm 107.5 Mackinawite -FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- - log_k -3.600 #91DAV - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 +FeS = Fe+2 - H+ + HS- + log_k -3.19 #20LEM/PAL + -analytic -31.9E-1 00E+0 00E+0 00E+0 00E+0 + -Vm 20.45 -Maghemite(disord) -Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O - log_k 3.310 #98DIA1 in 98CHI - delta_h -149.690 #kJ/mol - # Enthalpy of formation: -805.8 #kJ/mol - -analytic -2.29145E+1 0E+0 7.81884E+3 0E+0 0E+0 - -Maghemite(ord) -Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O - log_k 3.520 #98DIA1 in 98CHI - delta_h -149.690 #kJ/mol - # Enthalpy of formation: -805.8 #kJ/mol - -analytic -2.27045E+1 0E+0 7.81884E+3 0E+0 0E+0 +Maghemite +Fe2O3 = 2 Fe+3 - 6 H+ + 3 H2O + log_k 2.79 + delta_h -149.612 #kJ/mol +# Enthalpy of formation: -807.990 kJ/mol 13LEM/BER + -analytic -23.4209E+0 00E+0 78.14779E+2 00E+0 00E+0 Magnesite(nat) -MgCO3 = 1.000Mg+2 + 1.000CO3-2 - log_k -8.910 - delta_h -24.290 #kJ/mol - # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON - -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 +MgCO3 = Mg+2 + CO3-2 + log_k -8.91 + delta_h -24.29 #kJ/mol +# Enthalpy of formation: -1117.940 kJ/mol 99KON/KON + -analytic -13.16543E+0 00E+0 12.68755E+2 00E+0 00E+0 Magnesite(syn) -Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 - log_k -8.100 - delta_h -28.930 #kJ/mol - # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM - -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 +Mg(CO3) = Mg+2 + CO3-2 + log_k -8.1 + delta_h -28.93 #kJ/mol +# Enthalpy of formation: -1113.300 kJ/mol 95ROB/HEM + -analytic -13.16832E+0 00E+0 15.11119E+2 00E+0 00E+0 Magnetite -Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O - log_k 10.410 - delta_h -215.920 #kJ/mol - # Enthalpy of formation: -1115.4 #kJ/mol #88ONE - -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 +Fe3O4 = 2 Fe+3 + Fe+2 - 8 H+ + 4 H2O + log_k 10.34 + delta_h -217.947 #kJ/mol +# Enthalpy of formation: -1115.780 kJ/mol 13LEM/BER + -analytic -27.84268E+0 00E+0 11.38416E+3 00E+0 00E+0 + -Vm 44.52 + +Malachite +Cu2CO3(OH)2 = 2 Cu+2 - 2 H+ + CO3-2 + 2 H2O + log_k -5.18 #91BAL/NOR in 07POW/BRO + delta_h -51.649 #kJ/mol +# Enthalpy of formation: -1065.441 kJ/mol + -analytic -14.22852E+0 00E+0 26.97815E+2 00E+0 00E+0 Manganite -MnOOH = 1.000Mn+2 - 2.000H+ + 1.500H2O + 0.250O2 - log_k 3.775 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.775E+0 0E+0 0E+0 0E+0 0E+0 +MnOOH = Mn+2 - 3 H+ - e- + 2 H2O + log_k 25.27 #96FAL/REA + -analytic 25.27E+0 00E+0 00E+0 00E+0 00E+0 Margarite -CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O - log_k 37.000 - delta_h -518.308 #kJ/mol - # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM - -analytic -5.38035E+1 0E+0 2.70731E+4 0E+0 0E+0 +CaAl4Si2O10(OH)2 = Ca+2 + 4 Al+3 - 14 H+ + 2 H4(SiO4) + 4 H2O + log_k 36.99 + delta_h -518.308 #kJ/mol +# Enthalpy of formation: -6244.000 kJ/mol 95ROB/HEM + -analytic -53.81366E+0 00E+0 27.07311E+3 00E+0 00E+0 + -Vm 129.63 Massicot -PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O - log_k 12.740 - delta_h -66.848 #kJ/mol - # Enthalpy of formation: -218.062 #kJ/mol #98CHA - -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 +PbO = Pb+2 - 2 H+ + H2O + log_k 12.74 + delta_h -66.848 #kJ/mol +# Enthalpy of formation: -218.062 kJ/mol 98CHA + -analytic 10.28733E-1 00E+0 34.91714E+2 00E+0 00E+0 Melanterite -FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O - log_k -2.210 #90NOR/PLU - delta_h 20.543 #kJ/mol - # Enthalpy of formation: -3020.693 #kJ/mol - -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 +FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.28 + delta_h 12.067 #kJ/mol +# Enthalpy of formation: -3012.512 kJ/mol 13LEM/BER + -analytic -16.59523E-2 00E+0 -63.03033E+1 00E+0 00E+0 Mercallite -KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 - log_k -1.400 #84HAR/MOL - delta_h -0.590 #kJ/mol - # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ - -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 +KHSO4 = K+ + H+ + SO4-2 + log_k -1.4 #84HAR/MOL + delta_h -0.59 #kJ/mol +# Enthalpy of formation: -1160.890 kJ/mol 74NAU/RYZ + -analytic -15.03364E-1 00E+0 30.81785E+0 00E+0 00E+0 Merlinoite_K -K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O - log_k 9.490 - delta_h -105.627 #kJ/mol - # Enthalpy of formation: -3537.6 #kJ/mol #09BLA - -analytic -9.01503E+0 0E+0 5.51727E+3 0E+0 0E+0 +K1.04Al1.04Si1.96O6:1.69H2O = 1.04 K+ + 1.04 Al+3 - 4.16 H+ + 1.96 H4(SiO4) - 0.15 H2O + log_k 9.47 + delta_h -105.627 #kJ/mol +# Enthalpy of formation: -3537.600 kJ/mol 09BLA + -analytic -90.35056E-1 00E+0 55.17282E+2 00E+0 00E+0 + -Vm 112.91 Merlinoite_Na -Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O - log_k 10.300 - delta_h -115.307 #kJ/mol - # Enthalpy of formation: -3681.43 #kJ/mol #09BLA - -analytic -9.90089E+0 0E+0 6.0229E+3 0E+0 0E+0 +Na1.04Al1.04Si1.96O6:2.27H2O = 1.04 Na+ + 1.04 Al+3 - 4.16 H+ + 1.96 H4(SiO4) + 0.43 H2O + log_k 10.29 + delta_h -115.307 #kJ/mol +# Enthalpy of formation: -3681.430 kJ/mol 09BLA + -analytic -99.10919E-1 00E+0 60.22904E+2 00E+0 00E+0 + -Vm 114.04 -Mg(HPO4):3H2O(s) -Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O - log_k 1.410 #01WEN/MUS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 +Metacinnabar +HgS = - H+ + HS- + Hg+2 + log_k -38.53 + delta_h 200.41 #kJ/mol +# Enthalpy of formation: -46.500 kJ/mol 95ROB/HEM + -analytic -34.19675E-1 00E+0 -10.46814E+3 00E+0 00E+0 -Mg(NO3)2(s) -Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- - log_k 15.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 - -Mg(NO3)2:6H2O(s) -Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O - log_k 2.580 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 - -Mg(SO4)(s) -Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 - log_k 9.100 - delta_h -114.550 #kJ/mol - # Enthalpy of formation: -1261.79 #kJ/mol #98CHA - -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 - -Mg(SO4):H2O(s) -Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O - log_k -0.120 #84HAR/MOL - delta_h -51.464 #kJ/mol - # Enthalpy of formation: -1610.706 #kJ/mol - -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 - -Mg(SeO3):6H2O(s) -Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O - log_k -5.820 #05OLI/NOL - delta_h 18.070 #kJ/mol - # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL - -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 - -Mg(SeO4):6H2O(s) -Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O - log_k -1.133 #05OLI/NOL - delta_h -4.080 #kJ/mol - # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL - -analytic -1.84778E+0 0E+0 2.13113E+2 0E+0 0E+0 +Metaschoepite +UO3:2H2O = UO2+2 - 2 H+ + 3 H2O + log_k 5.35 #20GRE/GAO + -analytic 53.5E-1 00E+0 00E+0 00E+0 00E+0 Mg(cr) -Mg = 1.000Mg+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 122.770 - delta_h -746.763 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -8.05707E+0 0E+0 3.90061E+4 0E+0 0E+0 +Mg = Mg+2 + 2 e- + log_k 79.78 + delta_h -467 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -20.34888E-1 00E+0 24.39311E+3 00E+0 00E+0 -Mg-oxychlorur -Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O - log_k 26.030 #84HAR/MOL - delta_h -154.690 #kJ/mol - # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA - -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = Mg+2 - H+ + H2(PO4)- + 3 H2O + log_k 1.41 #01WEN/MUS + -analytic 14.1E-1 00E+0 00E+0 00E+0 00E+0 + +Mg(NO3)2(s) +Mg(NO3)2 = Mg+2 + 2 NO3- + log_k 15.5 #96FAL/REA + -analytic 15.5E+0 00E+0 00E+0 00E+0 00E+0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = Mg+2 + 2 NO3- + 6 H2O + log_k 2.58 #96FAL/REA + -analytic 25.8E-1 00E+0 00E+0 00E+0 00E+0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = Mg+2 + SeO3-2 + 6 H2O + log_k -5.82 #05OLI/NOL + delta_h 18.07 #kJ/mol +# Enthalpy of formation: -2707.210 kJ/mol 05OLI/NOL + -analytic -26.54272E-1 00E+0 -94.38618E+1 00E+0 00E+0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = Mg+2 + SeO4-2 + 6 H2O + log_k -1.13 #05OLI/NOL + delta_h -4.08 #kJ/mol +# Enthalpy of formation: -2781.400 kJ/mol 05OLI/NOL + -analytic -18.44785E-1 00E+0 21.31132E+1 00E+0 00E+0 + +Mg(SO4)(s) +Mg(SO4) = Mg+2 + SO4-2 + log_k 9.1 + delta_h -114.55 #kJ/mol +# Enthalpy of formation: -1261.790 kJ/mol 98CHA + -analytic -10.9683E+0 00E+0 59.83363E+2 00E+0 00E+0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = Mg+2 + SO4-2 + H2O + log_k -0.12 #84HAR/MOL + delta_h -51.464 #kJ/mol +# Enthalpy of formation: -1610.705 kJ/mol + -analytic -91.36106E-1 00E+0 26.88152E+2 00E+0 00E+0 Mg3(PO4)2(cr) -Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- - log_k 15.820 #68RAC/SOP - delta_h -214.093 #kJ/mol - # Enthalpy of formation: -3792.107 #kJ/mol - -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 +Mg3(PO4)2 = 3 Mg+2 - 4 H+ + 2 H2(PO4)- + log_k 15.82 #68RAC/SOP + delta_h -214.093 #kJ/mol +# Enthalpy of formation: -3792.106 kJ/mol + -analytic -21.68748E+0 00E+0 11.18286E+3 00E+0 00E+0 Mg3(PO4)2:22H2O(s) -Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O - log_k 16.000 #63TAY/FRA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 +Mg3(PO4)2:22H2O = 3 Mg+2 - 4 H+ + 2 H2(PO4)- + 22 H2O + log_k 16 #63TAY/FRA + -analytic 16E+0 00E+0 00E+0 00E+0 00E+0 Mg3(PO4)2:8H2O(s) -Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O - log_k 13.900 #63TAY/FRA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 +Mg3(PO4)2:8H2O = 3 Mg+2 - 4 H+ + 2 H2(PO4)- + 8 H2O + log_k 13.9 #63TAY/FRA + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 Mg5(CO3)4(OH)2:4H2O(s) -Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O - log_k -10.310 - delta_h -234.900 #kJ/mol - # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM - -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 +Mg5(CO3)4(OH)2:4H2O = 5 Mg+2 - 2 H+ + 4 CO3-2 + 6 H2O + log_k -10.31 + delta_h -234.9 #kJ/mol +# Enthalpy of formation: -6516.000 kJ/mol 73ROB/HEM + -analytic -51.46271E+0 00E+0 12.26968E+3 00E+0 00E+0 MgBr2(s) -MgBr2 = 1.000Mg+2 + 2.000Br- - log_k 27.800 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 +MgBr2 = Mg+2 + 2 Br- + log_k 27.8 #96FAL/REA + -analytic 27.8E+0 00E+0 00E+0 00E+0 00E+0 MgBr2:6H2O(s) -MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O - log_k 5.220 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 +MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O + log_k 5.22 #96FAL/REA + -analytic 52.2E-1 00E+0 00E+0 00E+0 00E+0 MgCl2(s) -MgCl2 = 1.000Mg+2 + 2.000Cl- - log_k 22.030 - delta_h -159.540 #kJ/mol - # Enthalpy of formation: -641.62 #kJ/mol #98CHA - -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 +MgCl2 = Mg+2 + 2 Cl- + log_k 22.03 + delta_h -159.54 #kJ/mol +# Enthalpy of formation: -641.620 kJ/mol 98CHA + -analytic -59.20208E-1 00E+0 83.33355E+2 00E+0 00E+0 MgCl2:2H2O(s) -MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O - log_k 12.900 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 +MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O + log_k 12.9 #96FAL/REA + -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0 MgCl2:4H2O(s) -MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O - log_k 7.440 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 +MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O + log_k 7.44 #96FAL/REA + -analytic 74.4E-1 00E+0 00E+0 00E+0 00E+0 MgCl2:H2O(s) -MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O - log_k 16.220 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 +MgCl2:H2O = Mg+2 + 2 Cl- + H2O + log_k 16.22 #96FAL/REA + -analytic 16.22E+0 00E+0 00E+0 00E+0 00E+0 -MgCrO4(s) -MgCrO4 = 1.000Mg+2 + 1.000CrO4-2 - log_k -86.990 - delta_h 437.600 #kJ/mol - # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM - -analytic -1.03259E+1 0E+0 -2.28574E+4 0E+0 0E+0 +MgCr2O4(s) +MgCr2O4 = Mg+2 - 8 H+ + 2 Cr+3 + 4 H2O + log_k 22.17 + delta_h -307.72 #kJ/mol +# Enthalpy of formation: -1783.600 kJ/mol 95ROB/HEM + -analytic -31.74023E+0 00E+0 16.07334E+3 00E+0 00E+0 MgF2(cr) -MgF2 = 1.000Mg+2 + 2.000F- - log_k -9.220 #92GRE/FUG - delta_h -13.500 #kJ/mol - # Enthalpy of formation: -1124.2 #kJ/mol - -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 +MgF2 = Mg+2 + 2 F- + log_k -9.22 + delta_h -13.5 #kJ/mol +# Enthalpy of formation: -1124.200 kJ/mol 92GRE/FUG + -analytic -11.5851E+0 00E+0 70.51541E+1 00E+0 00E+0 MgI2(s) -MgI2 = 1.000Mg+2 + 2.000I- - log_k 35.000 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 +MgI2 = Mg+2 + 2 I- + log_k 35 #96FAL/REA + -analytic 35E+0 00E+0 00E+0 00E+0 00E+0 MgMoO4(s) -MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 - log_k -0.640 - delta_h -62.967 #kJ/mol - # Enthalpy of formation: -1401.033 #kJ/mol - -analytic -1.16713E+1 0E+0 3.28899E+3 0E+0 0E+0 +MgMoO4 = Mg+2 + MoO4-2 + log_k -0.64 + delta_h -62.966 #kJ/mol +# Enthalpy of formation: -1401.033 kJ/mol + -analytic -11.67117E+0 00E+0 32.88943E+2 00E+0 00E+0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = 2 Mg+2 - 3 H+ + Cl- + 7 H2O + log_k 26.03 #84HAR/MOL + delta_h -154.69 #kJ/mol +# Enthalpy of formation: -2947.200 kJ/mol 82WAG/EVA + -analytic -10.70525E-1 00E+0 80.80021E+2 00E+0 00E+0 Microcline -KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O - log_k 0.050 - delta_h -56.463 #kJ/mol - # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE - -analytic -9.84188E+0 0E+0 2.94926E+3 0E+0 0E+0 +KAlSi3O8 = K+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O + log_k 0.05 + delta_h -56.462 #kJ/mol +# Enthalpy of formation: -3974.340 kJ/mol 99ARN/STE + -analytic -98.41718E-1 00E+0 29.49216E+2 00E+0 00E+0 + -Vm 108.74 Millerite -NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- - log_k -10.130 - delta_h 22.688 #kJ/mol - # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG - -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 +NiS = Ni+2 - H+ + HS- + log_k -10.13 + delta_h 22.688 #kJ/mol +# Enthalpy of formation: -94.000 kJ/mol 05GAM/BUG + -analytic -61.55233E-1 00E+0 -11.85077E+2 00E+0 00E+0 Minium -Pb3O4 = 3.000Pb+2 - 6.000H+ + 3.000H2O + 0.500O2 - log_k 30.540 - delta_h -142.111 #kJ/mol - # Enthalpy of formation: -718.686 #kJ/mol - -analytic 5.64326E+0 0E+0 7.42296E+3 0E+0 0E+0 +Pb3O4 = 3 Pb+2 - 8 H+ - 2 e- + 4 H2O + log_k 73.53 + delta_h -421.874 #kJ/mol +# Enthalpy of formation: -718.686 kJ/mol 98CHA + -analytic -37.91522E-2 00E+0 22.03601E+3 00E+0 00E+0 Minnesotaite -Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 14.930 - delta_h -148.466 #kJ/mol - # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE - -analytic -1.10801E+1 0E+0 7.75491E+3 0E+0 0E+0 +Fe3Si4O10(OH)2 = 3 Fe+2 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 14.99 + delta_h -149.351 #kJ/mol +# Enthalpy of formation: -4822.990 kJ/mol 83MIY/KLE + -analytic -11.17517E+0 00E+0 78.01146E+2 00E+0 00E+0 + -Vm 148.5 Mirabilite -Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O - log_k -1.230 #84HAR/MOL - delta_h 79.471 #kJ/mol - # Enthalpy of formation: -4327.791 #kJ/mol - -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 +Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.23 #84HAR/MOL + delta_h 79.471 #kJ/mol +# Enthalpy of formation: -4327.788 kJ/mol + -analytic 12.69272E+0 00E+0 -41.51059E+2 00E+0 00E+0 + -Vm 219.8 + +Mn(cr) +Mn = Mn+2 + 2 e- + log_k 39.99 + delta_h -220.8 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA in 05OLI/NOL + -analytic 13.075E-1 00E+0 11.53319E+3 00E+0 00E+0 Mn(H2SiO4)(s) -Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) - log_k 12.440 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 +Mn(H2SiO4) = Mn+2 - 2 H+ + H4(SiO4) + log_k 12.44 #88CHA/NEW + -analytic 12.44E+0 00E+0 00E+0 00E+0 00E+0 Mn(HPO4)(s) -Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- - log_k -5.740 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 - -Mn(SO4)(s) -Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 - log_k -2.680 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 +Mn(HPO4) = Mn+2 - H+ + H2(PO4)- + log_k -5.74 #96FAL/REA + -analytic -57.4E-1 00E+0 00E+0 00E+0 00E+0 Mn(SeO3):2H2O(cr) -Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O - log_k -7.600 #05OLI/NOL - delta_h -18.920 #kJ/mol - # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL - -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 +Mn(SeO3):2H2O = Mn+2 + SeO3-2 + 2 H2O + log_k -7.6 #05OLI/NOL + delta_h -18.92 #kJ/mol +# Enthalpy of formation: -1280.700 kJ/mol 05OLI/NOL + -analytic -10.91464E+0 00E+0 98.82604E+1 00E+0 00E+0 -#Mn(cr) -#Mn = 1.000Mn+2 + 1.000H2O - 2.000H+ - 0.500O2 - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Mn(SO4)(s) +Mn(SO4) = Mn+2 + SO4-2 + log_k -2.68 #96FAL/REA + -analytic -26.8E-1 00E+0 00E+0 00E+0 00E+0 Mn2(Pyrophos)(s) -Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 - log_k -19.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 +Mn2(Pyrophos) = 2 Mn+2 + Pyrophos-4 + log_k -19.5 #88CHA/NEW + -analytic -19.5E+0 00E+0 00E+0 00E+0 00E+0 Mn3(PO4)2(s) -Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- - log_k 15.320 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 +Mn3(PO4)2 = 3 Mn+2 - 4 H+ + 2 H2(PO4)- + log_k 15.32 #96FAL/REA + -analytic 15.32E+0 00E+0 00E+0 00E+0 00E+0 Mn3(PO4)2:3H2O(s) -Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O - log_k 2.320 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 +Mn3(PO4)2:3H2O = 3 Mn+2 - 4 H+ + 2 H2(PO4)- + 3 H2O + log_k 2.32 #96FAL/REA + -analytic 23.2E-1 00E+0 00E+0 00E+0 00E+0 MnCl2:2H2O(s) -MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O - log_k 3.980 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 +MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 3.98 #96FAL/REA + -analytic 39.8E-1 00E+0 00E+0 00E+0 00E+0 MnCl2:4H2O(s) -MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O - log_k 2.710 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 +MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.71 #96FAL/REA + -analytic 27.1E-1 00E+0 00E+0 00E+0 00E+0 MnCl2:H2O(s) -MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O - log_k 5.530 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 +MnCl2:H2O = Mn+2 + 2 Cl- + H2O + log_k 5.53 #96FAL/REA + -analytic 55.3E-1 00E+0 00E+0 00E+0 00E+0 MnO(s) -MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O - log_k 17.900 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 +MnO = Mn+2 - 2 H+ + H2O + log_k 17.9 #96FAL/REA + -analytic 17.9E+0 00E+0 00E+0 00E+0 00E+0 MnO2(s) -MnO2 = 1.000Mn+2 - 2.000H+ + 1.000H2O + 0.500O2 - log_k -0.990 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.9E-1 0E+0 0E+0 0E+0 0E+0 +MnO2 = Mn+2 - 4 H+ - 2 e- + 2 H2O + log_k 42 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + -analytic 42E+0 00E+0 00E+0 00E+0 00E+0 MnSe(alfa) -MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- - log_k 0.300 - delta_h -28.579 #kJ/mol - # Enthalpy of formation: -177.921 #kJ/mol - -analytic -4.70682E+0 0E+0 1.49278E+3 0E+0 0E+0 +MnSe = Mn+2 - H+ + HSe- + log_k 0.33 + delta_h -28.579 #kJ/mol +# Enthalpy of formation: -177.921 kJ/mol + -analytic -46.76826E-1 00E+0 14.92785E+2 00E+0 00E+0 MnSe2(cr) -MnSe2 = 1.000Mn+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -51.140 - delta_h 268.063 #kJ/mol - # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL - -analytic -4.17745E+0 0E+0 -1.40019E+4 0E+0 0E+0 +MnSe2 = Mn+2 - 2 H+ - 2 e- + 2 HSe- + log_k -8.12 + delta_h -11.7 #kJ/mol +# Enthalpy of formation: -180.500 kJ/mol 05OLI/NOL + -analytic -10.16975E+0 00E+0 61.11336E+1 00E+0 00E+0 -Mo(s) -Mo = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 1.500O2 - log_k 109.390 - delta_h -692.969 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -1.20128E+1 0E+0 3.61962E+4 0E+0 0E+0 +Mo(cr) +Mo = 8 H+ + 6 e- + MoO4-2 - 4 H2O + log_k -19.58 + delta_h 146.32 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic 60.54164E-1 00E+0 -76.42826E+2 00E+0 00E+0 Mo3O8(s) -Mo3O8 = 6.000H+ + 3.000MoO4-2 - 3.000H2O - 0.500O2 - log_k -20.570 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.057E+1 0E+0 0E+0 0E+0 0E+0 - -MoO2(s) -MoO2 = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 0.500O2 - log_k 13.110 - delta_h -117.246 #kJ/mol - # Enthalpy of formation: -587.857 #kJ/mol - -analytic -7.43059E+0 0E+0 6.12418E+3 0E+0 0E+0 - -MoO3(s) -MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O - log_k -11.980 - delta_h 34.001 #kJ/mol - # Enthalpy of formation: -745.171 #kJ/mol - -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 - -MoS2(s) -MoS2 = 4.000H+ + 2.000HS- + 1.000MoO4-2 - 3.000H2O - 0.500O2 - log_k -26.920 - delta_h 105.752 #kJ/mol - # Enthalpy of formation: -271.795 #kJ/mol - -analytic -8.39307E+0 0E+0 -5.5238E+3 0E+0 0E+0 - -MoS3(s) -MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O - log_k -68.070 - delta_h 354.849 #kJ/mol - # Enthalpy of formation: -257.429 #kJ/mol - -analytic -5.90321E+0 0E+0 -1.8535E+4 0E+0 0E+0 +Mo3O8 = 8 H+ + 2 e- + 3 MoO4-2 - 4 H2O + log_k -63.56 + -analytic -63.56E+0 00E+0 00E+0 00E+0 00E+0 Monocarboaluminate -(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O - log_k 70.300 #95DAM/GLA - delta_h -515.924 #kJ/mol - # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 - -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 +(CaO)3Al2O3:CaCO3:10.68H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + CO3-2 + 16.68 H2O + log_k 70.3 #95DAM/GLA + delta_h -515.924 #kJ/mol +# Enthalpy of formation: -8175.750 kJ/mol 10BLA/BOU2 + -analytic -20.086E+0 00E+0 26.94859E+3 00E+0 00E+0 + -Vm 261.96 Monosulfate-Fe -Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O - log_k 66.050 #10BLA/BOU2 - delta_h -477.312 #kJ/mol - # Enthalpy of formation: -7846.968 #kJ/mol - -analytic -1.75714E+1 0E+0 2.49317E+4 0E+0 0E+0 +Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe+3 - 12 H+ + SO4-2 + 18 H2O + log_k 66.05 #10BLA/BOU2 + delta_h -479.966 #kJ/mol +# Enthalpy of formation: -7846.419 kJ/mol + -analytic -18.03643E+0 00E+0 25.07037E+3 00E+0 00E+0 + -Vm 316.06 Monosulfoaluminate -Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O - log_k 73.070 #10BLA/BOU2 - delta_h -539.400 #kJ/mol - # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 - -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 +Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + SO4-2 + 18 H2O + log_k 73.07 #10BLA/BOU2 + delta_h -539.4 #kJ/mol +# Enthalpy of formation: -8763.680 kJ/mol 10BLA/BOU2 + -analytic -21.42882E+0 00E+0 28.17482E+3 00E+0 00E+0 + -Vm 311.26 Montmorillonite-BCCa -Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 4.200 - delta_h -156.000 #kJ/mol - # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE - -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.17 Ca+2 + 0.34 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 4.2 + delta_h -156 #kJ/mol +# Enthalpy of formation: -5690.290 kJ/mol 15BLA/VIE + -analytic -23.13003E+0 00E+0 81.48448E+2 00E+0 00E+0 + -Vm 135.58 Montmorillonite-BCK -K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 2.810 - delta_h -136.198 #kJ/mol - # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE - -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.34 Mg+2 + 0.34 K+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 2.81 + delta_h -136.198 #kJ/mol +# Enthalpy of formation: -5703.510 kJ/mol 15BLA/VIE + -analytic -21.05087E+0 00E+0 71.14117E+2 00E+0 00E+0 + -Vm 134.69 Montmorillonite-BCMg -Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 3.690 - delta_h -157.360 #kJ/mol - # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE - -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.51 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 3.69 + delta_h -157.36 #kJ/mol +# Enthalpy of formation: -5676.010 kJ/mol 15BLA/VIE + -analytic -23.87829E+0 00E+0 82.19485E+2 00E+0 00E+0 + -Vm 131.58 Montmorillonite-BCNa -Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 3.390 - delta_h -145.286 #kJ/mol - # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE - -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.34 Mg+2 + 0.34 Na+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 3.39 + delta_h -145.286 #kJ/mol +# Enthalpy of formation: -5690.410 kJ/mol 15BLA/VIE + -analytic -22.06301E+0 00E+0 75.88816E+2 00E+0 00E+0 + -Vm 133.96 Montmorillonite-HCCa -Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 6.890 - delta_h -163.896 #kJ/mol - # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE - -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.3 Ca+2 + 0.6 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 6.89 + delta_h -163.896 #kJ/mol +# Enthalpy of formation: -5734.420 kJ/mol 15BLA/VIE + -analytic -21.82335E+0 00E+0 85.60884E+2 00E+0 00E+0 + -Vm 140.32 Montmorillonite-HCK -K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 4.430 - delta_h -128.960 #kJ/mol - # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE - -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.6 Mg+2 + 0.6 K+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 4.43 + delta_h -128.96 #kJ/mol +# Enthalpy of formation: -5757.740 kJ/mol 15BLA/VIE + -analytic -18.16282E+0 00E+0 67.3605E+2 00E+0 00E+0 + -Vm 138.75 Montmorillonite-HCMg -Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 5.980 - delta_h -166.296 #kJ/mol - # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE - -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.9 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 5.98 + delta_h -166.296 #kJ/mol +# Enthalpy of formation: -5709.220 kJ/mol 15BLA/VIE + -analytic -23.15381E+0 00E+0 86.86245E+2 00E+0 00E+0 + -Vm 133.27 Montmorillonite-HCNa -Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 5.450 - delta_h -144.990 #kJ/mol - # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE - -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.6 Mg+2 + 0.6 Na+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 5.45 + delta_h -144.99 #kJ/mol +# Enthalpy of formation: -5734.630 kJ/mol 15BLA/VIE + -analytic -19.95116E+0 00E+0 75.73355E+2 00E+0 00E+0 + -Vm 137.47 + +MoO2(s) +MoO2 = 4 H+ + 2 e- + MoO4-2 - 2 H2O + log_k -29.88 + delta_h 162.51 #kJ/mol +# Enthalpy of formation: -587.851 kJ/mol + -analytic -14.0947E-1 00E+0 -84.88488E+2 00E+0 00E+0 + +MoO3(s) +MoO3 = 2 H+ + MoO4-2 - H2O + log_k -11.98 + delta_h 34.001 #kJ/mol +# Enthalpy of formation: -745.171 kJ/mol + -analytic -60.2328E-1 00E+0 -17.75996E+2 00E+0 00E+0 Mordenite_Ca -Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O - log_k -2.920 #09BLA - delta_h -74.768 #kJ/mol - # Enthalpy of formation: -6655.295 #kJ/mol - -analytic -1.60188E+1 0E+0 3.9054E+3 0E+0 0E+0 +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515 Ca+2 + 1.03 Al+3 - 4.12 H+ + 4.97 H4(SiO4) - 4.78 H2O + log_k -2.92 #09BLA + delta_h -74.732 #kJ/mol +# Enthalpy of formation: -6655.334 kJ/mol + -analytic -16.01248E+0 00E+0 39.03524E+2 00E+0 00E+0 + -Vm 209.8 Mordenite_Oregon -Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O - log_k -4.160 - delta_h -41.247 #kJ/mol - # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS - -analytic -1.13862E+1 0E+0 2.15448E+3 0E+0 0E+0 +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289 Ca+2 + 0.362 Na+ + 0.94 Al+3 - 3.76 H+ + 5.06 H4(SiO4) - 4.772 H2O + log_k -4.18 + delta_h -41.247 #kJ/mol +# Enthalpy of formation: -6738.440 kJ/mol 92JOH/TAS + -analytic -11.40616E+0 00E+0 21.54481E+2 00E+0 00E+0 + -Vm 212.4 + +MoS2(s) +MoS2 = 6 H+ + 2 e- + 2 HS- + MoO4-2 - 4 H2O + log_k -69.91 + delta_h 385.522 #kJ/mol +# Enthalpy of formation: -271.804 kJ/mol + -analytic -23.69445E-1 00E+0 -20.13722E+3 00E+0 00E+0 + +MoS3(s) +MoS3 = 5 H+ + 3 HS- + MoO4-2 - 4 H2O + log_k -68.07 + delta_h 354.847 #kJ/mol +# Enthalpy of formation: -257.429 kJ/mol + -analytic -59.03474E-1 00E+0 -18.53495E+3 00E+0 00E+0 Muscovite -KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 13.040 - delta_h -276.122 #kJ/mol - # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG - -analytic -3.53344E+1 0E+0 1.44228E+4 0E+0 0E+0 - -Na(NO3)(s) -Na(NO3) = 1.000Na+ + 1.000NO3- - log_k 1.090 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 - -Na(TcO4):4H2O(s) -Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O - log_k 0.790 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 +KAl3Si3O10(OH)2 = K+ + 3 Al+3 - 10 H+ + 3 H4(SiO4) + log_k 13.02 + delta_h -276.122 #kJ/mol +# Enthalpy of formation: -5974.800 kJ/mol 95HAS/CYG + -analytic -35.3545E+0 00E+0 14.42286E+3 00E+0 00E+0 + -Vm 140.81 Na(cr) -Na = 1.000Na+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 67.385 - delta_h -380.222 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) - -analytic 7.7315E-1 0E+0 1.98603E+4 0E+0 0E+0 +Na = Na+ + e- + log_k 45.89 + delta_h -240.34 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG (89COX/WAG) + -analytic 37.84239E-1 00E+0 12.55383E+3 00E+0 00E+0 + +Na(NO3)(s) +Na(NO3) = Na+ + NO3- + log_k 1.09 #96FAL/REA + -analytic 10.9E-1 00E+0 00E+0 00E+0 00E+0 Na2(CO3)(cr) -Na2(CO3) = 2.000Na+ + 1.000CO3-2 - log_k 1.120 - delta_h -26.710 #kJ/mol - # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM - -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 +Na2(CO3) = 2 Na+ + CO3-2 + log_k 1.12 + delta_h -26.71 #kJ/mol +# Enthalpy of formation: -1129.200 kJ/mol 95ROB/HEM + -analytic -35.59391E-1 00E+0 13.9516E+2 00E+0 00E+0 Na2B4O7(cr) -Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O - log_k -16.060 - delta_h 2.534 #kJ/mol - # Enthalpy of formation: -3291.208 #kJ/mol - -analytic -1.56161E+1 0E+0 -1.3236E+2 0E+0 0E+0 +Na2B4O7 = 2 Na+ + 2 H+ + 4 B(OH)4- - 9 H2O + log_k -16.06 + delta_h 2.52 #kJ/mol +# Enthalpy of formation: -3291.196 kJ/mol + -analytic -15.61851E+0 00E+0 -13.16288E+1 00E+0 00E+0 Na2B4O7:10H2O(s) -Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O - log_k -24.580 - delta_h 141.721 #kJ/mol - # Enthalpy of formation: -6288.445 #kJ/mol - -analytic 2.48417E-1 0E+0 -7.40259E+3 0E+0 0E+0 +Na2B4O7:10H2O = 2 Na+ + 2 H+ + 4 B(OH)4- + H2O + log_k -24.58 + delta_h 141.471 #kJ/mol +# Enthalpy of formation: -6288.445 kJ/mol + -analytic 20.46553E-2 00E+0 -73.89545E+2 00E+0 00E+0 Na2CO3:7H2O(s) -Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O - log_k -0.460 #84HAR/MOL - delta_h 42.682 #kJ/mol - # Enthalpy of formation: -3199.402 #kJ/mol - -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 +Na2CO3:7H2O = 2 Na+ + CO3-2 + 7 H2O + log_k -0.46 #84HAR/MOL + delta_h 42.682 #kJ/mol +# Enthalpy of formation: -3199.400 kJ/mol + -analytic 70.17565E-1 00E+0 -22.29436E+2 00E+0 00E+0 Na2HPO4(cr) -Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- - log_k 9.240 - delta_h -35.180 #kJ/mol - # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA - -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 +Na2HPO4 = 2 Na+ - H+ + H2(PO4)- + log_k 9.24 + delta_h -35.18 #kJ/mol +# Enthalpy of formation: -1748.100 kJ/mol 82WAG/EVA + -analytic 30.76729E-1 00E+0 18.37579E+2 00E+0 00E+0 + +Na2Np2O7(cr) +Na2Np2O7 = 2 Na+ + 2 NpO2+2 - 6 H+ + 3 H2O + log_k 25.2 #20GRE/GAO + -analytic 25.2E+0 00E+0 00E+0 00E+0 00E+0 Na2O(cr) -Na2O = 2.000Na+ - 2.000H+ + 1.000H2O - log_k 67.460 - delta_h -351.710 #kJ/mol - # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM - -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 +Na2O = 2 Na+ - 2 H+ + H2O + log_k 67.46 + delta_h -351.71 #kJ/mol +# Enthalpy of formation: -414.800 kJ/mol 95ROB/HEM + -analytic 58.43053E-1 00E+0 18.37109E+3 00E+0 00E+0 + +Na2U2O7:H2O(cr) +Na2U2O7:H2O = 2 Na+ + 2 UO2+2 - 6 H+ + 4 H2O + log_k 24.4 #20GRE/GAO + -analytic 24.4E+0 00E+0 00E+0 00E+0 00E+0 Na2ZrSi2O7(cr) -Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O - log_k 3.740 - delta_h -119.738 #kJ/mol - # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR - -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 +Na2ZrSi2O7 = 2 Na+ - 6 H+ + 2 H4(SiO4) + Zr+4 - H2O + log_k 3.74 + delta_h -119.738 #kJ/mol +# Enthalpy of formation: -3606.000 kJ/mol 05BRO/CUR + -analytic -17.2372E+0 00E+0 62.54351E+2 00E+0 00E+0 Na2ZrSi3O9:2H2O(cr) -Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O - log_k 15.580 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 +Na2ZrSi3O9:2H2O = 2 Na+ - 6 H+ + 3 H4(SiO4) + Zr+4 - H2O + log_k 15.58 + -analytic 15.58E+0 00E+0 00E+0 00E+0 00E+0 Na2ZrSi4O11(cr) -Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O - log_k -13.560 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 +Na2ZrSi4O11 = 2 Na+ - 6 H+ + 4 H4(SiO4) + Zr+4 - 5 H2O + log_k -13.56 + -analytic -13.56E+0 00E+0 00E+0 00E+0 00E+0 Na2ZrSi6O15:3H2O(cr) -Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O - log_k 16.460 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 +Na2ZrSi6O15:3H2O = 2 Na+ - 6 H+ + 6 H4(SiO4) + Zr+4 - 6 H2O + log_k 16.46 + -analytic 16.46E+0 00E+0 00E+0 00E+0 00E+0 Na2ZrSiO5(cr) -Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O - log_k 13.190 - delta_h -166.204 #kJ/mol - # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR - -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 +Na2ZrSiO5 = 2 Na+ - 6 H+ + H4(SiO4) + Zr+4 + H2O + log_k 13.19 + delta_h -166.204 #kJ/mol +# Enthalpy of formation: -2670.000 kJ/mol 05BRO/CUR + -analytic -15.92769E+0 00E+0 86.8144E+2 00E+0 00E+0 + +Na3NpO2(CO3)2(cr) +Na3NpO2(CO3)2 = 3 Na+ + NpO2+ + 2 CO3-2 + log_k -14.22 #03GUI/FAN + -analytic -14.22E+0 00E+0 00E+0 00E+0 00E+0 Na3PO4(cr) -Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- - log_k 23.520 - delta_h -106.218 #kJ/mol - # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ - -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 +Na3PO4 = 3 Na+ - 2 H+ + H2(PO4)- + log_k 23.52 + delta_h -106.218 #kJ/mol +# Enthalpy of formation: -1917.402 kJ/mol 74NAU/RYZ + -analytic 49.11405E-1 00E+0 55.48153E+2 00E+0 00E+0 Na4Zr2Si3O12(cr) -Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 - log_k 15.510 - delta_h -276.942 #kJ/mol - # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR - -analytic -3.30081E+1 0E+0 1.44657E+4 0E+0 0E+0 +Na4Zr2Si3O12 = 4 Na+ - 12 H+ + 3 H4(SiO4) + 2 Zr+4 + log_k 15.5 + delta_h -276.942 #kJ/mol +# Enthalpy of formation: -6285.000 kJ/mol 05BRO/CUR + -analytic -33.01816E+0 00E+0 14.46569E+3 00E+0 00E+0 Na6Th(CO3)5:12H2O(cr) -Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O - log_k -42.200 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 +Na6Th(CO3)5:12H2O = 6 Na+ + Th+4 + 5 CO3-2 + 12 H2O + log_k -42.2 #09RAN/FUG + -analytic -42.2E+0 00E+0 00E+0 00E+0 00E+0 + +NaAm(CO3)2:5H2O(s) +NaAm(CO3)2:5H2O = Na+ + Am+3 + 2 CO3-2 + 5 H2O + log_k -21 #03GUI/FAN + -analytic -21E+0 00E+0 00E+0 00E+0 00E+0 NaAmO2CO3(s) -NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 - log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 +NaAmO2CO3 = Na+ + AmO2+ + CO3-2 + log_k -10.9 #94GIF, 94RUN/KIM, 96RUN/NEU + -analytic -10.9E+0 00E+0 00E+0 00E+0 00E+0 NaBO2(s) -NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O - log_k 3.620 - delta_h -36.790 #kJ/mol - # Enthalpy of formation: -977.006 #kJ/mol - -analytic -2.82532E+0 0E+0 1.92167E+3 0E+0 0E+0 +NaBO2 = Na+ + B(OH)4- - 2 H2O + log_k 3.62 + delta_h -36.793 #kJ/mol +# Enthalpy of formation: -977.003 kJ/mol + -analytic -28.25857E-1 00E+0 19.21832E+2 00E+0 00E+0 + +Na-Boltwoodite +Na(UO2)(SiO3OH):H2O = Na+ + UO2+2 - 3 H+ + H4(SiO4) + H2O + log_k 5.81 #20GRE/GAO + -analytic 58.1E-1 00E+0 00E+0 00E+0 00E+0 NaCm(CO3)2:5H2O(s) -NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O - log_k -21.000 #estimated by correlation with Ln(III) and An(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 +NaCm(CO3)2:5H2O = Na+ + 2 CO3-2 + Cm+3 + 5 H2O + log_k -20.94 #Estimated by correlation with An(III). + -analytic -20.94E+0 00E+0 00E+0 00E+0 00E+0 NaEu(CO3)2:5H2O(s) -NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O - log_k -20.900 #05VER/VIT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 +NaEu(CO3)2:5H2O = Na+ + Eu+3 + 2 CO3-2 + 5 H2O + log_k -20.6 #10PHI + -analytic -20.6E+0 00E+0 00E+0 00E+0 00E+0 NaF(s) -NaF = 1.000Na+ + 1.000F- - log_k -0.480 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 +NaF = Na+ + F- + log_k -0.48 #96FAL/REA + -analytic -48E-2 00E+0 00E+0 00E+0 00E+0 NaH2PO4(cr) -NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- - log_k 2.300 - delta_h -6.140 #kJ/mol - # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA - -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 - -NaHo(CO3)2:5H2O(s) -NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O - log_k -20.500 #Estimated by ionic radii correlation - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 - -NaNbO3(s) -NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O - log_k -3.660 - delta_h 7.504 #kJ/mol - # Enthalpy of formation: -1316.013 #kJ/mol - -analytic -2.34536E+0 0E+0 -3.91961E+2 0E+0 0E+0 - -NaSm(CO3)2:5H2O(s) -NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O - log_k -20.990 #Estimated by ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 +NaH2PO4 = Na+ + H2(PO4)- + log_k 2.3 + delta_h -6.14 #kJ/mol +# Enthalpy of formation: -1536.800 kJ/mol 82WAG/EVA + -analytic 12.24318E-1 00E+0 32.07145E+1 00E+0 00E+0 Nahcolite -Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 - log_k -10.740 #84HAR/MOL - delta_h 33.430 #kJ/mol - # Enthalpy of formation: -949 #kJ/mol #82VAN - -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 +Na(HCO3) = Na+ + H+ + CO3-2 + log_k -10.74 #84HAR/MOL + delta_h 33.43 #kJ/mol +# Enthalpy of formation: -949.000 kJ/mol 82VAN + -analytic -48.83315E-1 00E+0 -17.46171E+2 00E+0 00E+0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = Na+ + Ho+3 + 2 CO3-2 + 5 H2O + log_k -19.97 #Estimated by correlation with An(III). + -analytic -19.97E+0 00E+0 00E+0 00E+0 00E+0 + +NaNbO3(s) +NaNbO3 = Na+ + Nb(OH)6- - 3 H2O + log_k -3.66 + delta_h 7.504 #kJ/mol +# Enthalpy of formation: -1316.013 kJ/mol + -analytic -23.45356E-1 00E+0 -39.19612E+1 00E+0 00E+0 + +NaNpO2CO3:3.5H2O(cr) +NaNpO2CO3:3.5H2O = Na+ + NpO2+ + CO3-2 + 3.5 H2O + log_k -11 #03GUI/FAN + delta_h 30.997 #kJ/mol +# Enthalpy of formation: -2925.152 kJ/mol + -analytic -55.69559E-1 00E+0 -16.19086E+2 00E+0 00E+0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = Na+ + Sm+3 + 2 CO3-2 + 5 H2O + log_k -20.99 #Estimated by correlation with An(III). + -analytic -20.99E+0 00E+0 00E+0 00E+0 00E+0 + +NaTcO4:4H2O(s) +NaTcO4:4H2O = Na+ + TcO4- + 4 H2O + log_k 0.79 #99RAR/RAN + -analytic 79E-2 00E+0 00E+0 00E+0 00E+0 Natrolite -Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) - log_k 19.330 - delta_h -222.462 #kJ/mol - # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO - -analytic -1.96436E+1 0E+0 1.162E+4 0E+0 0E+0 +Na2(Al2Si3)O10:2H2O = 2 Na+ + 2 Al+3 - 8 H+ + 3 H4(SiO4) + log_k 19.31 + delta_h -222.462 #kJ/mol +# Enthalpy of formation: -5718.600 kJ/mol 83JOH/FLO + -analytic -19.66367E+0 00E+0 11.62E+3 00E+0 00E+0 + -Vm 169.2 Natron -Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O - log_k -0.830 #84HAR/MOL - delta_h 64.870 #kJ/mol - # Enthalpy of formation: -4079 #kJ/mol - -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 +Na2(CO3):10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -0.83 #84HAR/MOL + delta_h 64.87 #kJ/mol +# Enthalpy of formation: -4079.078 kJ/mol + -analytic 10.53474E+0 00E+0 -33.88396E+2 00E+0 00E+0 Nb(cr) -Nb = 1.000H+ + 1.000Nb(OH)6- - 3.500H2O - 1.250O2 - log_k 149.295 - delta_h -910.093 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -1.01461E+1 0E+0 4.75374E+4 0E+0 0E+0 +Nb = 6 H+ + Nb(OH)6- + 5 e- - 6 H2O + log_k 41.82 + delta_h -210.678 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic 49.10799E-1 00E+0 11.00448E+3 00E+0 00E+0 Nb2O5(s) -Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O - log_k -28.380 #97PEI/NGU - delta_h 52.400 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -1902.92 #kJ/mol - -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 +Nb2O5 = 2 H+ + 2 Nb(OH)6- - 7 H2O + log_k -28.38 #97PEI/NGU + delta_h 52.4 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1902.906 kJ/mol + -analytic -19.19991E+0 00E+0 -27.37043E+2 00E+0 00E+0 Nesquehonite -Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O - log_k -5.100 - delta_h -22.420 #kJ/mol - # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM - -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 +Mg(CO3):3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -5.1 + delta_h -22.42 #kJ/mol +# Enthalpy of formation: -1977.300 kJ/mol 73ROB/HEM + -analytic -90.27815E-1 00E+0 11.71078E+2 00E+0 00E+0 Ni(BO2)2(s) -Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O - log_k -8.700 #92PEA/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 +Ni(BO2)2 = Ni+2 + 2 B(OH)4- - 4 H2O + log_k -8.7 #92PEA/BER + -analytic -87E-1 00E+0 00E+0 00E+0 00E+0 -#Ni(CO3)(cr) -#Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -713.32 #kJ/mol #05GAM/BUG - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Ni(CO3)(cr) +Ni(CO3) = Ni+2 + CO3-2 + log_k -10.99 + delta_h -16.922 #kJ/mol +# Enthalpy of formation: -713.320 kJ/mol + -analytic -13.95461E+0 00E+0 88.38976E+1 00E+0 00E+0 Ni(CO3):5.5H2O(cr) -Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O - log_k -7.520 - delta_h 10.685 #kJ/mol - # Enthalpy of formation: -2312.992 #kJ/mol #05GAM/BUG - -analytic -5.64807E+0 0E+0 -5.58116E+2 0E+0 0E+0 +Ni(CO3):5.5H2O = Ni+2 + CO3-2 + 5.5 H2O + log_k -7.52 + delta_h 10.687 #kJ/mol +# Enthalpy of formation: -2312.992 kJ/mol + -analytic -56.47718E-1 00E+0 -55.82209E+1 00E+0 00E+0 + +Ni(cr) +Ni = Ni+2 + 2 e- + log_k 8.02 + delta_h -55.012 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 05GAM/BUG + -analytic -16.17689E-1 00E+0 28.73477E+2 00E+0 00E+0 Ni(IO3)2(beta) -Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- - log_k -4.430 - delta_h -7.300 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -487.112 #kJ/mol - -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 +Ni(IO3)2 = Ni+2 + 2 IO3- + log_k -4.43 + delta_h -7.3 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -487.112 kJ/mol + -analytic -57.08905E-1 00E+0 38.13056E+1 00E+0 00E+0 Ni(IO3)2:2H2O(cr) -Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O - log_k -5.140 - delta_h 21.600 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -1087.672 #kJ/mol - -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 +Ni(IO3)2:2H2O = Ni+2 + 2 IO3- + 2 H2O + log_k -5.14 + delta_h 21.6 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -1087.672 kJ/mol + -analytic -13.55842E-1 00E+0 -11.28247E+2 00E+0 00E+0 Ni(OH)2(s) -Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O - log_k 11.030 - delta_h -84.390 #kJ/mol - # Enthalpy of formation: -542.3 #kJ/mol #05GAM/BUG - -analytic -3.75447E+0 0E+0 4.40799E+3 0E+0 0E+0 - -Ni(SO4)(cr) -Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 - log_k 4.750 #05GAM/BUG - delta_h -91.072 #kJ/mol - # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG - -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 - -Ni(SO4):6H2O(s) -Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O - log_k -2.250 #05GAM/BUG - delta_h 4.485 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -2683.817 #kJ/mol - -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 - -Ni(SO4):7H2O(s) -Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O - log_k -2.270 #05GAM/BUG - delta_h 12.167 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -2977.329 #kJ/mol - -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 +Ni(OH)2 = Ni+2 - 2 H+ + 2 H2O + log_k 11.03 + delta_h -84.389 #kJ/mol +# Enthalpy of formation: -542.282 kJ/mol + -analytic -37.54318E-1 00E+0 44.07944E+2 00E+0 00E+0 Ni(SeO3):2H2O(cr) -Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O - log_k -5.800 #05OLI/NOL - delta_h -24.502 #kJ/mol - # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL - -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 +Ni(SeO3):2H2O = Ni+2 + SeO3-2 + 2 H2O + log_k -5.8 #05OLI/NOL + delta_h -24.502 #kJ/mol +# Enthalpy of formation: -1109.330 kJ/mol 05OLI/NOL + -analytic -10.09257E+0 00E+0 12.79829E+2 00E+0 00E+0 Ni(SeO4):6H2O(s) -Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O - log_k -1.381 #05OLI/NOL - delta_h -3.787 #kJ/mol - # Enthalpy of formation: -2369.705 #kJ/mol - -analytic -2.04445E+0 0E+0 1.97808E+2 0E+0 0E+0 +Ni(SeO4):6H2O = Ni+2 + SeO4-2 + 6 H2O + log_k -1.38 #05OLI/NOL + delta_h -3.791 #kJ/mol +# Enthalpy of formation: -2369.699 kJ/mol + -analytic -20.44155E-1 00E+0 19.80177E+1 00E+0 00E+0 -#Ni(SiO3)(s) -#Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Ni(SiO3)(s) +Ni(SiO3) = Ni+2 - 2 H+ + H4(SiO4) - H2O + log_k -1.78 + -analytic -17.8E-1 00E+0 00E+0 00E+0 00E+0 -Ni(s) -Ni = 1.000Ni+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 51.010 - delta_h -334.775 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG - -analytic -7.63998E+0 0E+0 1.74865E+4 0E+0 0E+0 +Ni(SO4)(cr) +Ni(SO4) = Ni+2 + SO4-2 + log_k 4.75 + delta_h -91.072 #kJ/mol +# Enthalpy of formation: -873.280 kJ/mol 05GAM/BUG + -analytic -11.20513E+0 00E+0 47.57022E+2 00E+0 00E+0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.25 + delta_h 4.485 #kJ/mol +# Enthalpy of formation: -2683.817 kJ/mol 05GAM/BUG + -analytic -14.64262E-1 00E+0 -23.42679E+1 00E+0 00E+0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.27 + delta_h 12.167 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -2977.329 kJ/mol + -analytic -13.84331E-2 00E+0 -63.55267E+1 00E+0 00E+0 Ni0.88Se(cr) -Ni0.88Se = 0.880Ni+2 - 0.760H+ + 1.000HSe- - 0.120H2O + 0.060O2 - log_k -17.919 - delta_h 69.261 #kJ/mol - # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL - -analytic -5.78489E+0 0E+0 -3.61773E+3 0E+0 0E+0 +Ni0.88Se = 0.88 Ni+2 - H+ - 0.24 e- + HSe- + log_k -12.76 + delta_h 35.689 #kJ/mol +# Enthalpy of formation: -69.800 kJ/mol 05OLI/NOL + -analytic -65.07556E-1 00E+0 -18.64166E+2 00E+0 00E+0 Ni11As8(cr) -Ni11As8 = 11.000Ni+2 + 2.000H+ + 8.000AsO4-3 - 1.000H2O - 15.500O2 - log_k 874.760 - delta_h -6493.345 #kJ/mol - # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG - -analytic -2.62824E+2 0E+0 3.39171E+5 0E+0 0E+0 +Ni11As8 = 11 Ni+2 + 64 H+ + 62 e- + 8 AsO4-3 - 32 H2O + log_k -457.93 + delta_h 2179.308 #kJ/mol +# Enthalpy of formation: -743.000 kJ/mol 05GAM/BUG + -analytic -76.13163E+0 00E+0 -11.38332E+4 00E+0 00E+0 Ni2(Pyrophos)(cr) -Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 - log_k -9.820 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 +Ni2(Pyrophos) = 2 Ni+2 + Pyrophos-4 + log_k -9.82 + -analytic -98.2E-1 00E+0 00E+0 00E+0 00E+0 Ni3(AsO3)2(s) -Ni3(AsO3)2 = 3.000Ni+2 + 2.000AsO4-3 - 1.000O2 - log_k 34.500 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.45E+1 0E+0 0E+0 0E+0 0E+0 +Ni3(AsO3)2 = 3 Ni+2 + 4 H+ + 4 e- + 2 AsO4-3 - 2 H2O + log_k -51.48 + -analytic -51.48E+0 00E+0 00E+0 00E+0 00E+0 Ni3(AsO4)2:8H2O(s) -Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O - log_k -28.100 #05GAM/BUG - delta_h -48.956 #kJ/mol - # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG - -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 +Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O + log_k -28.1 #05GAM/BUG + delta_h -48.956 #kJ/mol +# Enthalpy of formation: -4179.000 kJ/mol 05GAM/BUG + -analytic -36.67672E+0 00E+0 25.5715E+2 00E+0 00E+0 Ni3(PO4)2(cr) -Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- - log_k 10.253 - delta_h -188.236 #kJ/mol - # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK - -analytic -2.27245E+1 0E+0 9.83224E+3 0E+0 0E+0 +Ni3(PO4)2 = 3 Ni+2 - 4 H+ + 2 H2(PO4)- + log_k 10.25 + delta_h -188.236 #kJ/mol +# Enthalpy of formation: -2582.000 kJ/mol 89BAE/McK + -analytic -22.72753E+0 00E+0 98.32251E+2 00E+0 00E+0 -#Ni3O4(s) -#Ni3O4 = 3.000Ni+2 - 6.000H+ + 3.000H2O + 0.500O2 - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -819.308 #kJ/mol - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Ni3O4(s) +Ni3O4 = 3 Ni+2 - 8 H+ - 2 e- + 4 H2O + log_k 65.5 + delta_h -489.045 #kJ/mol +# Enthalpy of formation: -819.308 kJ/mol + -analytic -20.17701E+0 00E+0 25.5446E+3 00E+0 00E+0 Ni5As2(cr) -Ni5As2 = 5.000Ni+2 - 4.000H+ + 2.000AsO4-3 + 2.000H2O - 5.000O2 - log_k 323.170 - delta_h -2317.670 #kJ/mol - # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG - -analytic -8.28678E+1 0E+0 1.2106E+5 0E+0 0E+0 +Ni5As2 = 5 Ni+2 + 16 H+ + 20 e- + 2 AsO4-3 - 8 H2O + log_k -106.73 + delta_h 479.96 #kJ/mol +# Enthalpy of formation: -244.660 kJ/mol 05GAM/BUG + -analytic -22.64462E+0 00E+0 -25.07006E+3 00E+0 00E+0 NiAs(cr) -NiAs = 1.000Ni+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 1.750O2 - log_k 94.225 - delta_h -708.183 #kJ/mol - # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG - -analytic -2.98431E+1 0E+0 3.69909E+4 0E+0 0E+0 +NiAs = Ni+2 + 8 H+ + 7 e- + AsO4-3 - 4 H2O + log_k -56.24 + delta_h 270.988 #kJ/mol +# Enthalpy of formation: -70.820 kJ/mol 05GAM/BUG + -analytic -87.6494E-1 00E+0 -14.15469E+3 00E+0 00E+0 NiBr2(s) -NiBr2 = 1.000Ni+2 + 2.000Br- - log_k 10.170 - delta_h -84.332 #kJ/mol - # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG - -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 +NiBr2 = Ni+2 + 2 Br- + log_k 10.17 + delta_h -84.332 #kJ/mol +# Enthalpy of formation: -213.500 kJ/mol 05GAM/BUG + -analytic -46.04332E-1 00E+0 44.04967E+2 00E+0 00E+0 NiCl2(s) -NiCl2 = 1.000Ni+2 + 2.000Cl- - log_k 8.670 - delta_h -84.272 #kJ/mol - # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG - -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 +NiCl2 = Ni+2 + 2 Cl- + log_k 8.67 + delta_h -84.272 #kJ/mol +# Enthalpy of formation: -304.900 kJ/mol 05GAM/BUG + -analytic -60.93821E-1 00E+0 44.01833E+2 00E+0 00E+0 NiCl2:2H2O(s) -NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O - log_k 4.920 - delta_h -47.461 #kJ/mol - # Enthalpy of formation: -913.371 #kJ/mol - -analytic -3.3948E+0 0E+0 2.47906E+3 0E+0 0E+0 +NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 4.92 + delta_h -47.458 #kJ/mol +# Enthalpy of formation: -913.372 kJ/mol + -analytic -33.94285E-1 00E+0 24.78904E+2 00E+0 00E+0 NiCl2:4H2O(s) -NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O - log_k 3.820 - delta_h -18.444 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -1514.048 #kJ/mol - -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 +NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O + log_k 3.82 + delta_h -18.444 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -1514.048 kJ/mol + -analytic 58.87499E-2 00E+0 96.33972E+1 00E+0 00E+0 NiCl2:6H2O(s) -NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O - log_k 3.040 - delta_h 0.548 #kJ/mol - # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG - -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 +NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.04 + delta_h 0.548 #kJ/mol +# Enthalpy of formation: -2104.700 kJ/mol 05GAM/BUG + -analytic 31.36005E-1 00E+0 -28.62403E+0 00E+0 00E+0 NiF2(s) -NiF2 = 1.000Ni+2 + 2.000F- - log_k -0.180 - delta_h -68.412 #kJ/mol - # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG - -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 +NiF2 = Ni+2 + 2 F- + log_k -0.18 + delta_h -68.412 #kJ/mol +# Enthalpy of formation: -657.300 kJ/mol 05GAM/BUG + -analytic -12.16527E+0 00E+0 35.73408E+2 00E+0 00E+0 NiI2(s) -NiI2 = 1.000Ni+2 + 2.000I- - log_k 9.610 - delta_h -72.152 #kJ/mol - # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG - -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 +NiI2 = Ni+2 + 2 I- + log_k 9.61 + delta_h -72.152 #kJ/mol +# Enthalpy of formation: -96.420 kJ/mol 05GAM/BUG + -analytic -30.30488E-1 00E+0 37.68761E+2 00E+0 00E+0 NiSe2(cr) -NiSe2 = 1.000Ni+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -69.890 - delta_h 368.851 #kJ/mol - # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL - -analytic -5.27017E+0 0E+0 -1.92664E+4 0E+0 0E+0 - -Nontronite-Ca -Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k -2.830 - delta_h -145.927 #kJ/mol - # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE - -analytic -2.83953E+1 0E+0 7.62229E+3 0E+0 0E+0 - -Nontronite-K -K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k -4.000 - delta_h -127.394 #kJ/mol - # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE - -analytic -2.63184E+1 0E+0 6.65424E+3 0E+0 0E+0 - -Nontronite-Mg -Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k -3.370 - delta_h -147.107 #kJ/mol - # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE - -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 - -Nontronite-Na -Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k -3.500 - delta_h -136.012 #kJ/mol - # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE - -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 +NiSe2 = Ni+2 - 2 H+ - 2 e- + 2 HSe- + log_k -26.9 + delta_h 89.088 #kJ/mol +# Enthalpy of formation: -115.500 kJ/mol 05OLI/NOL + -analytic -11.29245E+0 00E+0 -46.5339E+2 00E+0 00E+0 Nontronite_Nau-2 -Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 + 3.458H4(SiO4) - 1.832H2O - 8.168H+ - log_k 1.350 - delta_h -187.521 #kJ/mol - # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA - -analytic -3.15022E+1 0E+0 9.79489E+3 0E+0 0E+0 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247 Ca+2 + 0.068 Mg+2 + 0.02 K+ + 1.688 Fe+3 + 0.818 Al+3 - 8.168 H+ + 3.458 H4(SiO4) - 1.832 H2O + log_k 1.3 + delta_h -189.304 #kJ/mol +# Enthalpy of formation: -5035.690 kJ/mol 13GAI/BLA + -analytic -31.86464E+0 00E+0 98.88037E+2 00E+0 00E+0 + -Vm 136.38 -Np(CO3)(OH)(s) -Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O - log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.17 Ca+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k -2.86 + delta_h -147.69 #kJ/mol +# Enthalpy of formation: -4982.320 kJ/mol 15BLA/VIE + -analytic -28.73418E+0 00E+0 77.14386E+2 00E+0 00E+0 + -Vm 133.74 -Np(HPO4)2(s) -Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- - log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.34 K+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k -4.03 + delta_h -129.158 #kJ/mol +# Enthalpy of formation: -4994.270 kJ/mol 15BLA/VIE + -analytic -26.65751E+0 00E+0 67.46392E+2 00E+0 00E+0 + -Vm 132.85 -Np(OH)3(s) -Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O - log_k 18.000 #80ALL/KIP - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.17 Mg+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k -3.41 + delta_h -148.87 #kJ/mol +# Enthalpy of formation: -4968.220 kJ/mol 15BLA/VIE + -analytic -29.4909E+0 00E+0 77.76022E+2 00E+0 00E+0 + -Vm 129.74 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.34 Na+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k -3.53 + delta_h -137.776 #kJ/mol +# Enthalpy of formation: -4981.640 kJ/mol 15BLA/VIE + -analytic -27.66732E+0 00E+0 71.96542E+2 00E+0 00E+0 + -Vm 132.12 Np(cr) -Np = 1.000Np+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 154.335 - delta_h -946.829 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG - -analytic -1.1542E+1 0E+0 4.94562E+4 0E+0 0E+0 +Np = Np+3 + 3 e- + log_k 89.85 + delta_h -527.184 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 01LEM/FUG + -analytic -25.08672E-1 00E+0 27.53674E+3 00E+0 00E+0 + +Np(HPO4)2(s) +Np(HPO4)2 = Np+4 - 2 H+ + 2 H2(PO4)- + log_k -16.06 #Estimated by correlation with An(III) in function of ionic radii + -analytic -16.06E+0 00E+0 00E+0 00E+0 00E+0 + +Np(OH)3(s) +Np(OH)3 = Np+3 - 3 H+ + 3 H2O + log_k 18 #80ALL/KIP + -analytic 18E+0 00E+0 00E+0 00E+0 00E+0 Np2O5(cr) -Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O - log_k 3.700 - delta_h -79.492 #kJ/mol - # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG - -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 +Np2O5 = 2 NpO2+ - 2 H+ + H2O + log_k 3.07 + delta_h -79.492 #kJ/mol +# Enthalpy of formation: -2162.700 kJ/mol 01LEM/FUG + -analytic -10.8564E+0 00E+0 41.52156E+2 00E+0 00E+0 -NpO2(CO3)(s) -NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 - log_k -14.600 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 +NpCO3OH(s) +Np(CO3)(OH) = Np+3 - H+ + CO3-2 + H2O + log_k -6.35 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic). + -analytic -63.5E-1 00E+0 00E+0 00E+0 00E+0 -NpO2(CO3)2Na3(s) -NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 - log_k -14.220 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 +NpO2(cr) +NpO2 = Np+4 - 4 H+ + 2 H2O + log_k -9.75 + delta_h -53.682 #kJ/mol +# Enthalpy of formation: -1074.000 kJ/mol 01LEM/FUG + -analytic -19.15468E+0 00E+0 28.04006E+2 00E+0 00E+0 -NpO2(CO3)Na:3.5H2O(s) -NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O - log_k -11.000 #03GUI/FAN - delta_h 30.995 #kJ/mol - # Enthalpy of formation: -2925.151 #kJ/mol - -analytic -5.56992E+0 0E+0 -1.61898E+3 0E+0 0E+0 - -NpO2(NH4)4(CO3)3(s) -NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 - log_k -26.810 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 - -NpO2(s) -NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O - log_k -9.750 - delta_h -53.682 #kJ/mol - # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG - -analytic -1.91547E+1 0E+0 2.804E+3 0E+0 0E+0 +NpO2(OH)2:H2O(cr) +NpO2(OH)2:H2O = NpO2+2 - 2 H+ + 3 H2O + log_k 5.47 #20GRE/GAO + -analytic 54.7E-1 00E+0 00E+0 00E+0 00E+0 NpO2:2H2O(am) -NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O - log_k -0.700 #03GUI/FAN - delta_h -81.156 #kJ/mol - # Enthalpy of formation: -1618.186 #kJ/mol - -analytic -1.49179E+1 0E+0 4.23907E+3 0E+0 0E+0 +NpO2:2H2O = Np+4 - 4 H+ + 4 H2O + log_k -0.7 #03GUI/FAN + delta_h -81.154 #kJ/mol +# Enthalpy of formation: -1618.186 kJ/mol + -analytic -14.91757E+0 00E+0 42.38969E+2 00E+0 00E+0 -NpO2OH(am,aged) -NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O - log_k 4.700 #01LEM/FUG - delta_h -41.111 #kJ/mol - # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG - -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 +NpO2CO3(cr) +NpO2CO3 = NpO2+2 + CO3-2 + log_k -14.83 #20GRE/GAO + -analytic -14.83E+0 00E+0 00E+0 00E+0 00E+0 -NpO2OH(am,fresh) -NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O - log_k 5.300 #01LEM/FUG - delta_h -41.111 #kJ/mol - # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG - -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 - -NpO3:H2O(cr) -NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O - log_k 5.470 #01LEM/FUG - delta_h -52.240 #kJ/mol - # Enthalpy of formation: -1380.153 #kJ/mol - -analytic -3.68204E+0 0E+0 2.72868E+3 0E+0 0E+0 +NpO2OH(am) +NpO2OH = NpO2+ - H+ + H2O + log_k 5.3 #01LEM/FUG + delta_h -41.111 #kJ/mol +# Enthalpy of formation: -1222.900 kJ/mol 01LEM/FUG + -analytic -19.02338E-1 00E+0 21.47377E+2 00E+0 00E+0 Okenite -CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O - log_k 9.180 - delta_h -44.388 #kJ/mol - # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 - -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 +CaSi2O5:2H2O = Ca+2 - 2 H+ + 2 H4(SiO4) - H2O + log_k 9.18 + delta_h -44.388 #kJ/mol +# Enthalpy of formation: -3135.170 kJ/mol 10BLA/BOU1 + -analytic 14.03556E-1 00E+0 23.18547E+2 00E+0 00E+0 + -Vm 94.77 -#Olivine -#Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Olivine +Ni2(SiO4) = 2 Ni+2 - 4 H+ + H4(SiO4) + log_k 19.68 + delta_h -175.218 #kJ/mol +# Enthalpy of formation: -1396.000 kJ/mol 05GAM/BUG + -analytic -11.01688E+0 00E+0 91.52274E+2 00E+0 00E+0 Orpiment -As2S3 = 9.000H+ + 3.000HS- + 2.000AsO4-3 - 6.000H2O - 1.000O2 - log_k -41.480 - delta_h -6.843 #kJ/mol - # Enthalpy of formation: -91.223 #kJ/mol - -analytic -4.26788E+1 0E+0 3.57434E+2 0E+0 0E+0 +As2S3 = 13 H+ + 4 e- + 3 HS- + 2 AsO4-3 - 8 H2O + log_k -127.46 + delta_h 552.68 #kJ/mol +# Enthalpy of formation: -91.223 kJ/mol + -analytic -30.63462E+0 00E+0 -28.86849E+3 00E+0 00E+0 P(cr) -P = 1.000H+ + 1.000H2(PO4)- - 1.500H2O - 1.250O2 - log_k 140.515 - delta_h -858.688 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -9.92037E+0 0E+0 4.48523E+4 0E+0 0E+0 +P = 6 H+ + 5 e- + H2(PO4)- - 4 H2O + log_k 33.04 + delta_h -159.28 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 51.35342E-1 00E+0 83.19774E+2 00E+0 00E+0 Pa(cr) -Pa = 1.000Pa+4 + 2.000H2O - 4.000H+ - 1.000O2 - log_k 184.730 - delta_h -1179.526 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR - -analytic -2.19138E+1 0E+0 6.16108E+4 0E+0 0E+0 +Pa = 4 e- + Pa+4 + log_k 98.75 + delta_h -620 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 85BAR/PAR + -analytic -98.69337E-1 00E+0 32.38486E+3 00E+0 00E+0 Pa2O5(s) -Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O - log_k -4.000 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 +Pa2O5 = -2 H+ + 2 PaO2+ + H2O + log_k -4 #76BAE/MES; Uncertainty to include available data. + -analytic -40E-1 00E+0 00E+0 00E+0 00E+0 PaO2(s) -PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O - log_k 0.600 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 +PaO2 = -4 H+ + Pa+4 + 2 H2O + log_k 0.6 #76BAE/MES + -analytic 60E-2 00E+0 00E+0 00E+0 00E+0 Paragonite -NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 16.800 - delta_h -301.622 #kJ/mol - # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV - -analytic -3.60418E+1 0E+0 1.57548E+4 0E+0 0E+0 +NaAl3Si3O10(OH)2 = Na+ + 3 Al+3 - 10 H+ + 3 H4(SiO4) + log_k 16.79 + delta_h -301.622 #kJ/mol +# Enthalpy of formation: -5937.500 kJ/mol 96ROU/HOV + -analytic -36.05191E+0 00E+0 15.75481E+3 00E+0 00E+0 + -Vm 132.1 Paralaurionite -PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O - log_k 0.620 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 - -Pb(H2PO4)2(cr) -Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- - log_k -9.840 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 - -Pb(HPO4)(s) -Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- - log_k -4.250 #74NRI - delta_h 16.436 #kJ/mol - # Enthalpy of formation: -1318.116 #kJ/mol - -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 - -Pb(OH)2(s) -Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O - log_k 13.510 - delta_h -56.140 #kJ/mol - # Enthalpy of formation: -514.6 #kJ/mol #52LAT - -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 - -Pb(SeO3)(s) -Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 - log_k -12.500 #05OLI/NOL - delta_h 25.840 #kJ/mol - # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL - -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 - -Pb(SeO4)(s) -Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 - log_k -6.900 #05OLI/NOL - delta_h 4.720 #kJ/mol #05OLI/NOL - # Enthalpy of formation: -607.3 #kJ/mol - -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 +PbCl(OH) = Pb+2 - H+ + Cl- + H2O + log_k 0.62 #99LOT/OCH + -analytic 62E-2 00E+0 00E+0 00E+0 00E+0 Pb(cr) -Pb = 1.000Pb+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 47.240 - delta_h -278.843 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -1.61112E+0 0E+0 1.4565E+4 0E+0 0E+0 +Pb = Pb+2 + 2 e- + log_k 4.25 + delta_h 0.92 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 44.11177E-1 00E+0 -48.05495E+0 00E+0 00E+0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = Pb+2 + 2 H2(PO4)- + log_k -9.84 #74NRI + -analytic -98.4E-1 00E+0 00E+0 00E+0 00E+0 + +Pb(HPO4)(s) +Pb(HPO4) = Pb+2 - H+ + H2(PO4)- + log_k -4.25 #74NRI + delta_h 16.436 #kJ/mol +# Enthalpy of formation: -1318.115 kJ/mol + -analytic -13.70536E-1 00E+0 -85.85121E+1 00E+0 00E+0 + +Pb(OH)2(s) +Pb(OH)2 = Pb+2 - 2 H+ + 2 H2O + log_k 13.51 + delta_h -56.14 #kJ/mol +# Enthalpy of formation: -514.600 kJ/mol 52LAT; Uncertainty to cover available data. + -analytic 36.74694E-1 00E+0 29.32396E+2 00E+0 00E+0 + +Pb(Ox)(cr) +Pb(Ox) = Pb+2 + Ox-2 + log_k -11.13 #13XIO/KIR + -analytic -11.13E+0 00E+0 00E+0 00E+0 00E+0 + +Pb(SeO3)(s) +Pb(SeO3) = Pb+2 + SeO3-2 + log_k -12.5 #05OLI/NOL + delta_h 25.84 #kJ/mol +# Enthalpy of formation: -532.080 kJ/mol 05OLI/NOL + -analytic -79.73026E-1 00E+0 -13.49717E+2 00E+0 00E+0 + +Pb(SeO4)(s) +Pb(SeO4) = Pb+2 + SeO4-2 + log_k -6.9 #05OLI/NOL + delta_h 4.72 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -607.300 kJ/mol + -analytic -60.73091E-1 00E+0 -24.65428E+1 00E+0 00E+0 Pb2(SiO4)(s) -Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) - log_k 15.890 - delta_h -81.474 #kJ/mol - # Enthalpy of formation: -1377.88 #kJ/mol #98CHA - -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 +Pb2(SiO4) = 2 Pb+2 - 4 H+ + H4(SiO4) + log_k 15.89 + delta_h -81.474 #kJ/mol +# Enthalpy of formation: -1377.880 kJ/mol 98CHA + -analytic 16.16368E-1 00E+0 42.55683E+2 00E+0 00E+0 Pb3(AsO4)2(s) -Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 - log_k -35.400 #74NAU/RYZ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 +Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3 + log_k -35.4 #74NAU/RYZ + -analytic -35.4E+0 00E+0 00E+0 00E+0 00E+0 Pb3(PO4)2(s) -Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- - log_k -5.260 #74NRI - delta_h -3.548 #kJ/mol - # Enthalpy of formation: -2598.892 #kJ/mol - -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 +Pb3(PO4)2 = 3 Pb+2 - 4 H+ + 2 H2(PO4)- + log_k -5.26 #74NRI + delta_h -3.548 #kJ/mol +# Enthalpy of formation: -2598.892 kJ/mol + -analytic -58.81583E-1 00E+0 18.53249E+1 00E+0 00E+0 Pb4O(PO4)2(cr) -Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O - log_k 2.240 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 +Pb4O(PO4)2 = 4 Pb+2 - 6 H+ + 2 H2(PO4)- + H2O + log_k 2.24 #74NRI + -analytic 22.4E-1 00E+0 00E+0 00E+0 00E+0 PbB2O4(s) -PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O - log_k -10.870 #91BAL/NOR - delta_h 2.761 #kJ/mol #91BAL/NOR - # Enthalpy of formation: -1548.753 #kJ/mol - -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 +PbB2O4 = Pb+2 + 2 B(OH)4- - 4 H2O + log_k -10.87 #91BAL/NOR + delta_h 2.761 #kJ/mol 91BAL/NOR +# Enthalpy of formation: -1548.753 kJ/mol + -analytic -10.38629E+0 00E+0 -14.42171E+1 00E+0 00E+0 PbF2(s) -PbF2 = 1.000Pb+2 + 2.000F- - log_k -7.520 #99LOT/OCH - delta_h 6.530 #kJ/mol - # Enthalpy of formation: -676.31 #kJ/mol - -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 +PbF2 = Pb+2 + 2 F- + log_k -7.52 #99LOT/OCH + delta_h 6.53 #kJ/mol +# Enthalpy of formation: -676.309 kJ/mol + -analytic -63.75993E-1 00E+0 -34.10857E+1 00E+0 00E+0 PbI2(cr) -PbI2 = 1.000Pb+2 + 2.000I- - log_k -8.050 - delta_h 62.801 #kJ/mol - # Enthalpy of formation: -175.441 #kJ/mol - -analytic 2.95225E+0 0E+0 -3.28032E+3 0E+0 0E+0 +PbI2 = Pb+2 + 2 I- + log_k -8.05 + delta_h 62.816 #kJ/mol +# Enthalpy of formation: -175.456 kJ/mol + -analytic 29.54891E-1 00E+0 -32.81108E+2 00E+0 00E+0 PbMoO4(s) -PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 - log_k -15.800 - delta_h 55.795 #kJ/mol - # Enthalpy of formation: -1051.875 #kJ/mol - -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 +PbMoO4 = Pb+2 + MoO4-2 + log_k -15.8 + delta_h 55.795 #kJ/mol +# Enthalpy of formation: -1051.875 kJ/mol + -analytic -60.25136E-1 00E+0 -29.14376E+2 00E+0 00E+0 PbSiO3(Glass) -PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 6.600 - delta_h -36.814 #kJ/mol - # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ - -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 - -Pd(OH)2(s) -Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O - log_k -1.610 #70NAB/KAL - delta_h 13.223 #kJ/mol - # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA - -analytic 7.06567E-1 0E+0 -6.90684E+2 0E+0 0E+0 +PbSiO3 = Pb+2 - 2 H+ + H4(SiO4) - H2O + log_k 6.6 + delta_h -36.814 #kJ/mol +# Enthalpy of formation: -1137.630 kJ/mol 74NAU/RYZ + -analytic 15.04641E-2 00E+0 19.22929E+2 00E+0 00E+0 Pd(cr) -Pd = 1.000Pd+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 9.960 #43TEM/WAT - delta_h -89.880 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -5.78628E+0 0E+0 4.69475E+3 0E+0 0E+0 +Pd = Pd+2 + 2 e- + log_k -33.03 + delta_h 189.889 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 79ROB/HEM in 98SAS/SHO + -analytic 23.71248E-2 00E+0 -99.18593E+2 00E+0 00E+0 + +Pd(OH)2(am) +Pd(OH)2 = -2 H+ + Pd+2 + 2 H2O + log_k -3.58 #12RAI/YUI + delta_h 13.229 #kJ/mol +# Enthalpy of formation: -395.000 kJ/mol 82WAG/EVA + -analytic -12.62379E-1 00E+0 -69.09988E+1 00E+0 00E+0 PdBr2(cr) -PdBr2 = 1.000Pd+2 + 2.000Br- - log_k -13.310 #89BAE/McK - delta_h 51.263 #kJ/mol - # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK - -analytic -4.32912E+0 0E+0 -2.67765E+3 0E+0 0E+0 +PdBr2 = Pd+2 + 2 Br- + log_k -13.31 #89BAE/McK + delta_h 51.269 #kJ/mol +# Enthalpy of formation: -104.200 kJ/mol 89BAE/McK + -analytic -43.28057E-1 00E+0 -26.77966E+2 00E+0 00E+0 PdCl2(cr) -PdCl2 = 1.000Pd+2 + 2.000Cl- - log_k -9.200 - delta_h 54.423 #kJ/mol - # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA - -analytic 3.34486E-1 0E+0 -2.84271E+3 0E+0 0E+0 +PdCl2 = Pd+2 + 2 Cl- + log_k -9.2 + delta_h 54.429 #kJ/mol +# Enthalpy of formation: -198.700 kJ/mol 82WAG/EVA + -analytic 33.55515E-2 00E+0 -28.43025E+2 00E+0 00E+0 PdI2(cr) -PdI2 = 1.000Pd+2 + 2.000I- - log_k -25.870 - delta_h 139.923 #kJ/mol - # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK - -analytic -1.35658E+0 0E+0 -7.30868E+3 0E+0 0E+0 +PdI2 = Pd+2 + 2 I- + log_k -25.87 + delta_h 139.929 #kJ/mol +# Enthalpy of formation: -63.600 kJ/mol 89BAE/McK + -analytic -13.55492E-1 00E+0 -73.09001E+2 00E+0 00E+0 PdO(s) -PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O - log_k -6.020 - delta_h -10.547 #kJ/mol - # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA - -analytic -7.86775E+0 0E+0 5.50907E+2 0E+0 0E+0 +PdO = -2 H+ + Pd+2 + H2O + log_k -6.02 + delta_h -10.541 #kJ/mol +# Enthalpy of formation: -85.400 kJ/mol 82WAG/EVA + -analytic -78.66704E-1 00E+0 55.05948E+1 00E+0 00E+0 PdS(s) -PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- - log_k -46.860 - delta_h 244.293 #kJ/mol - # Enthalpy of formation: -70.71 #kJ/mol #74MIL - -analytic -4.06177E+0 0E+0 -1.27603E+4 0E+0 0E+0 +PdS = - H+ + Pd+2 + HS- + log_k -46.86 + delta_h 244.299 #kJ/mol +# Enthalpy of formation: -70.710 kJ/mol 74MIL + -analytic -40.60652E-1 00E+0 -12.76063E+3 00E+0 00E+0 PdSe(s) -PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- - log_k -49.110 - delta_h 254.463 #kJ/mol - # Enthalpy of formation: -50.28 #kJ/mol #74MIL - -analytic -4.53006E+0 0E+0 -1.32915E+4 0E+0 0E+0 +PdSe = - H+ + Pd+2 + HSe- + log_k -49.11 + delta_h 254.469 #kJ/mol +# Enthalpy of formation: -50.280 kJ/mol 74MIL + -analytic -45.28945E-1 00E+0 -13.29184E+3 00E+0 00E+0 Pentahydrite -MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O - log_k -1.280 #80HAR/WEA - delta_h -14.187 #kJ/mol - # Enthalpy of formation: -2791.303 #kJ/mol - -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 +MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O + log_k -1.28 #80HAR/WEA + delta_h -14.187 #kJ/mol +# Enthalpy of formation: -2791.300 kJ/mol + -analytic -37.65456E-1 00E+0 74.10386E+1 00E+0 00E+0 Periclase -MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O - log_k 21.580 - delta_h -151.230 #kJ/mol - # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG - -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 +MgO = Mg+2 - 2 H+ + H2O + log_k 21.58 + delta_h -151.23 #kJ/mol +# Enthalpy of formation: -601.600 kJ/mol 89COX/WAG + -analytic -49.14359E-1 00E+0 78.99293E+2 00E+0 00E+0 + -Vm 11.25 Phillipsite_Ca -Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O - log_k 2.320 #09BLA - delta_h -83.630 #kJ/mol - # Enthalpy of formation: -4824.022 #kJ/mol - -analytic -1.23313E+1 0E+0 4.36829E+3 0E+0 0E+0 +Ca0.5AlSi3O8:3H2O = 0.5 Ca+2 + Al+3 - 4 H+ + 3 H4(SiO4) - H2O + log_k 2.32 #09BLA + delta_h -83.633 #kJ/mol +# Enthalpy of formation: -4824.020 kJ/mol + -analytic -12.33187E+0 00E+0 43.68456E+2 00E+0 00E+0 + -Vm 151.15 Phillipsite_K -KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O - log_k 0.040 #09BLA - delta_h -46.433 #kJ/mol - # Enthalpy of formation: -4841.859 #kJ/mol - -analytic -8.0947E+0 0E+0 2.42536E+3 0E+0 0E+0 +KAlSi3O8:3H2O = K+ + Al+3 - 4 H+ + 3 H4(SiO4) - H2O + log_k 0.04 #09BLA + delta_h -46.436 #kJ/mol +# Enthalpy of formation: -4841.858 kJ/mol + -analytic -80.95238E-1 00E+0 24.25521E+2 00E+0 00E+0 + -Vm 148.97 Phillipsite_Na -NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O - log_k 1.450 #09BLA - delta_h -64.815 #kJ/mol - # Enthalpy of formation: -4811.677 #kJ/mol - -analytic -9.90508E+0 0E+0 3.38552E+3 0E+0 0E+0 +NaAlSi3O8:3H2O = Na+ + Al+3 - 4 H+ + 3 H4(SiO4) - H2O + log_k 1.45 #09BLA + delta_h -64.833 #kJ/mol +# Enthalpy of formation: -4811.661 kJ/mol + -analytic -99.08254E-1 00E+0 33.86463E+2 00E+0 00E+0 + -Vm 149.69 Phlogopite_K -KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 41.100 - delta_h -360.122 #kJ/mol - # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV - -analytic -2.19906E+1 0E+0 1.88105E+4 0E+0 0E+0 +KMg3Si3AlO10(OH)2 = 3 Mg+2 + K+ + Al+3 - 10 H+ + 3 H4(SiO4) + log_k 41.08 + delta_h -360.122 #kJ/mol +# Enthalpy of formation: -6215.000 kJ/mol 92CIR/NAV + -analytic -22.01067E+0 00E+0 18.81048E+3 00E+0 00E+0 + -Vm 149.65 Phlogopite_Na -NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 44.200 - delta_h -391.182 #kJ/mol - # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW - -analytic -2.4332E+1 0E+0 2.04328E+4 0E+0 0E+0 +NaMg3AlSi3O10(OH)2 = 3 Mg+2 + Na+ + Al+3 - 10 H+ + 3 H4(SiO4) + log_k 44.18 + delta_h -391.182 #kJ/mol +# Enthalpy of formation: -6172.140 kJ/mol 98HOL/POW + -analytic -24.35214E+0 00E+0 20.43286E+3 00E+0 00E+0 + -Vm 144.5 Phosgenite -Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- - log_k 19.900 #74NAU/RYZ - delta_h -163.291 #kJ/mol - # Enthalpy of formation: -844.259 #kJ/mol - -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 +Pb2(CO3)Cl2 = 2 Pb+2 + CO3-2 + 2 Cl- + log_k 19.9 #74NAU/RYZ + delta_h -163.291 #kJ/mol +# Enthalpy of formation: -844.259 kJ/mol + -analytic -87.07355E-1 00E+0 85.29283E+2 00E+0 00E+0 Picromerite -K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O - log_k -4.330 #84HAR/MOL - delta_h 33.487 #kJ/mol - # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ - -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 +K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O + log_k -4.33 #84HAR/MOL + delta_h 33.487 #kJ/mol +# Enthalpy of formation: -4538.427 kJ/mol 74NAU/RYZ + -analytic 15.36671E-1 00E+0 -17.49148E+2 00E+0 00E+0 Pirssonite -Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O - log_k -8.910 #99KON/KON - delta_h 9.580 #kJ/mol - # Enthalpy of formation: -2955.38 #kJ/mol - -analytic -7.23166E+0 0E+0 -5.00398E+2 0E+0 0E+0 +Na2Ca(CO3)2:2H2O = Ca+2 + 2 Na+ + 2 CO3-2 + 2 H2O + log_k -8.91 #99KON/KON + delta_h 9.579 #kJ/mol +# Enthalpy of formation: -2955.379 kJ/mol + -analytic -72.31831E-1 00E+0 -50.0346E+1 00E+0 00E+0 Plattnerite -PbO2 = 1.000Pb+2 - 2.000H+ + 1.000H2O + 0.500O2 - log_k 6.610 - delta_h -16.507 #kJ/mol - # Enthalpy of formation: -274.47 #kJ/mol #98CHA - -analytic 3.7181E+0 0E+0 8.62219E+2 0E+0 0E+0 +PbO2 = Pb+2 - 4 H+ - 2 e- + 2 H2O + log_k 49.6 + delta_h -296.27 #kJ/mol +# Enthalpy of formation: -274.470 kJ/mol 98CHA + -analytic -23.04276E-1 00E+0 15.47526E+3 00E+0 00E+0 Plumbogummite -PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O - log_k 13.240 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 +PbAl3(PO4)2(OH)5:H2O = Pb+2 + 3 Al+3 - 9 H+ + 2 H2(PO4)- + 6 H2O + log_k 13.24 #74NRI + -analytic 13.24E+0 00E+0 00E+0 00E+0 00E+0 Plumbonacrite -Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O - log_k -42.090 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 +Pb10(CO3)6O(OH)6 = 10 Pb+2 - 8 H+ + 6 CO3-2 + 7 H2O + log_k -42.09 + -analytic -42.09E+0 00E+0 00E+0 00E+0 00E+0 Polydymite -Ni3S4 = 3.000Ni+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 - log_k -82.260 - delta_h 375.879 #kJ/mol - # Enthalpy of formation: -326.352 #kJ/mol #74MIL - -analytic -1.64089E+1 0E+0 -1.96335E+4 0E+0 0E+0 +Ni3S4 = 3 Ni+2 - 4 H+ - 2 e- + 4 HS- + log_k -39.27 + delta_h 96.116 #kJ/mol +# Enthalpy of formation: -326.352 kJ/mol 74MIL + -analytic -22.4312E+0 00E+0 -50.20488E+2 00E+0 00E+0 Polyhalite -K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O - log_k -13.740 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 +K2MgCa2(SO4)4:2H2O = 2 Ca+2 + Mg+2 + 2 K+ + 4 SO4-2 + 2 H2O + log_k -13.74 #84HAR/MOL + -analytic -13.74E+0 00E+0 00E+0 00E+0 00E+0 Portlandite -Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O - log_k 22.810 #10BLA/BOU1 - delta_h -130.078 #kJ/mol - # Enthalpy of formation: -984.582 #kJ/mol - -analytic 2.13461E-2 0E+0 6.79444E+3 0E+0 0E+0 - -Pu(CO3)(OH)(s) -Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O - log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 - -Pu(HPO4)2(am,hyd) -Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- - log_k -16.030 #01LEM/FUG - delta_h -32.718 #kJ/mol - # Enthalpy of formation: -3112.377 #kJ/mol - -analytic -2.17619E+1 0E+0 1.70898E+3 0E+0 0E+0 - -Pu(OH)3(cr) -Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O - log_k 15.800 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 - -Pu(OH)4(am) -Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O - log_k -0.800 #89LEM/GAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 - -Pu(PO4)(s,hyd) -Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- - log_k -5.040 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 +Ca(OH)2 = Ca+2 - 2 H+ + 2 H2O + log_k 22.81 #10BLA/BOU1 + delta_h -130.107 #kJ/mol +# Enthalpy of formation: -984.552 kJ/mol + -analytic 16.23204E-3 00E+0 67.95962E+2 00E+0 00E+0 + -Vm 33.06 Pu(cr) -Pu = 1.000Pu+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 165.915 - delta_h -1011.435 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG - -analytic -1.12805E+1 0E+0 5.28308E+4 0E+0 0E+0 +Pu = Pu+3 + 3 e- + log_k 101.43 + delta_h -591.79 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 01LEM/FUG + -analytic -22.47158E-1 00E+0 30.91134E+3 00E+0 00E+0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = Pu+4 - 2 H+ + 2 H2(PO4)- + log_k -16.03 #01LEM/FUG + delta_h -32.691 #kJ/mol +# Enthalpy of formation: -3112.403 kJ/mol + -analytic -21.75722E+0 00E+0 17.0757E+2 00E+0 00E+0 + +Pu(OH)3(am) +Pu(OH)3 = Pu+3 - 3 H+ + 3 H2O + log_k 14.58 #20GRE/GAO + -analytic 14.58E+0 00E+0 00E+0 00E+0 00E+0 + +Pu(PO4)(am) +Pu(PO4) = Pu+3 - 2 H+ + H2(PO4)- + log_k -4.88 #20GRE/GAO + -analytic -48.8E-1 00E+0 00E+0 00E+0 00E+0 Pu2O3(s) -Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O - log_k 50.630 - delta_h -385.070 #kJ/mol - # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG - -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 +Pu2O3 = 2 Pu+3 - 6 H+ + 3 H2O + log_k 50.63 + delta_h -385.07 #kJ/mol +# Enthalpy of formation: -1656.000 kJ/mol 01LEM/FUG + -analytic -16.83137E+0 00E+0 20.11361E+3 00E+0 00E+0 PuAs(s) -PuAs = 1.000AsO4-3 + 1.000PuO2+2 - 0.500H2O + 1.000H+ - 2.750O2 - log_k 192.005 - delta_h -1293.893 #kJ/mol - # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG - -analytic -3.46749E+1 0E+0 6.75846E+4 0E+0 0E+0 +PuAs = PuO2+2 + 12 H+ + 11 e- + AsO4-3 - 6 H2O + log_k -44.42 + delta_h 244.804 #kJ/mol +# Enthalpy of formation: -240.000 kJ/mol 01LEM/FUG + -analytic -15.3218E-1 00E+0 -12.787E+3 00E+0 00E+0 + +PuCO3OH(s) +Pu(CO3)(OH) = Pu+3 - H+ + CO3-2 + H2O + log_k -6.27 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic). + -analytic -62.7E-1 00E+0 00E+0 00E+0 00E+0 PuF4(s) -PuF4 = 1.000Pu+4 + 4.000F- - log_k -26.070 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 +PuF4 = Pu+4 + 4 F- + log_k -26.07 #01LEM/FUG + -analytic -26.07E+0 00E+0 00E+0 00E+0 00E+0 -PuO2(CO3)(s) -PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 - log_k -14.650 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 +PuO2(CO3)(cr) +PuO2(CO3) = PuO2+2 + CO3-2 + log_k -14.82 #20GRE/GAO + -analytic -14.82E+0 00E+0 00E+0 00E+0 00E+0 -PuO2(OH)(s) -PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O - log_k 5.000 #01LEM/FUG - delta_h -36.164 #kJ/mol - # Enthalpy of formation: -1159.793 #kJ/mol - -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 +PuO2(coll) +PuO2 = Pu+4 - 4 H+ + 2 H2O + log_k 0.2 #07NEC/ALT3 + -analytic 20E-2 00E+0 00E+0 00E+0 00E+0 -PuO2(OH)2:H2O(s) -PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O - log_k 5.500 #01LEM/FUG - delta_h -46.718 #kJ/mol - # Enthalpy of formation: -1632.808 #kJ/mol - -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 +PuO2(cr) +PuO2 = Pu+4 - 4 H+ + 2 H2O + log_k -8.03 + delta_h -55.755 #kJ/mol +# Enthalpy of formation: -1055.800 kJ/mol 01LEM/FUG + -analytic -17.79786E+0 00E+0 29.12286E+2 00E+0 00E+0 + +PuO2(OH)2:H2O(am) +PuO2(OH)2:H2O = PuO2+2 - 2 H+ + 3 H2O + log_k 5.17 #20GRE/GAO + delta_h -44.834 #kJ/mol +# Enthalpy of formation: -1634.691 kJ/mol + -analytic -26.8458E-1 00E+0 23.41843E+2 00E+0 00E+0 PuO2(Ox):3H2O(s) -PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O - log_k -10.000 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 - -PuO2(coll,hyd) -PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O - log_k 0.200 #07NEC/ALT3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 - -PuO2(s) -PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O - log_k -8.030 - delta_h -55.755 #kJ/mol - # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG - -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 +PuO2(Ox):3H2O = PuO2+2 + Ox-2 + 3 H2O + log_k -10 #05HUM/AND + -analytic -10E+0 00E+0 00E+0 00E+0 00E+0 PuO2:2H2O(am) -PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O - log_k -2.370 #03GUI/FAN - delta_h -58.548 #kJ/mol - # Enthalpy of formation: -1624.667 #kJ/mol - -analytic -1.26272E+1 0E+0 3.05817E+3 0E+0 0E+0 +PuO2:2H2O = Pu+4 - 4 H+ + 4 H2O + log_k -2.33 #03GUI/FAN + delta_h -58.774 #kJ/mol +# Enthalpy of formation: -1624.439 kJ/mol + -analytic -12.62676E+0 00E+0 30.6998E+2 00E+0 00E+0 + +PuO2OH(am) +PuO2OH = PuO2+ - H+ + H2O + log_k 5 #01LEM/FUG + delta_h -36.164 #kJ/mol +# Enthalpy of formation: -1159.793 kJ/mol + -analytic -13.35661E-1 00E+0 18.88977E+2 00E+0 00E+0 Pyrite -FeS2 = 1.000Fe+2 + 2.000HS- - 1.000H2O + 0.500O2 - log_k -58.780 - delta_h 324.813 #kJ/mol - # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI - -analytic -1.87529E+0 0E+0 -1.69661E+4 0E+0 0E+0 +FeS2 = Fe+2 - 2 H+ - 2 e- + 2 HS- + log_k -16.82 + delta_h 50.735 #kJ/mol +# Enthalpy of formation: -173.630 kJ/mol 20LEM/PAL + -analytic -79.3161E-1 00E+0 -26.50074E+2 00E+0 00E+0 + -Vm 23.94 Pyrochroite -Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O - log_k 15.300 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 +Mn(OH)2 = Mn+2 - 2 H+ + 2 H2O + log_k 15.3 #96FAL/REA + -analytic 15.3E+0 00E+0 00E+0 00E+0 00E+0 Pyromorphite -Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- - log_k -25.750 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 +Pb5Cl(PO4)3 = 5 Pb+2 - 6 H+ + Cl- + 3 H2(PO4)- + log_k -25.75 #74NRI + -analytic -25.75E+0 00E+0 00E+0 00E+0 00E+0 Pyromorphite-Br -Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- - log_k -19.450 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 +Pb5Br(PO4)3 = 5 Pb+2 - 6 H+ + Br- + 3 H2(PO4)- + log_k -19.45 #74NRI + -analytic -19.45E+0 00E+0 00E+0 00E+0 00E+0 Pyromorphite-F -Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- - log_k -13.100 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 +Pb5F(PO4)3 = 5 Pb+2 - 6 H+ + F- + 3 H2(PO4)- + log_k -13.1 #74NRI + -analytic -13.1E+0 00E+0 00E+0 00E+0 00E+0 Pyromorphite-OH -Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k -4.150 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 +Pb5(OH)(PO4)3 = 5 Pb+2 - 7 H+ + 3 H2(PO4)- + H2O + log_k -4.15 #74NRI + -analytic -41.5E-1 00E+0 00E+0 00E+0 00E+0 Pyrophyllite -Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k -0.420 - delta_h -138.256 #kJ/mol - # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM - -analytic -2.46414E+1 0E+0 7.2216E+3 0E+0 0E+0 +Al2Si4O10(OH)2 = 2 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k -0.44 + delta_h -138.256 #kJ/mol +# Enthalpy of formation: -5640.000 kJ/mol 95ROB/HEM + -analytic -24.66141E+0 00E+0 72.21614E+2 00E+0 00E+0 + -Vm 128.1 Pyrrhotite -Fe0.87S = 0.870Fe+2 - 0.740H+ + 1.000HS- - 0.130H2O + 0.065O2 - log_k -11.179 - delta_h 38.819 #kJ/mol - # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM - -analytic -4.37788E+0 0E+0 -2.02766E+3 0E+0 0E+0 +Fe0.87S = 0.87 Fe+2 - H+ - 0.26 e- + HS- + log_k -5.32 + delta_h 0.673 #kJ/mol +# Enthalpy of formation: -95.530 kJ/mol 20LEM/PAL + -analytic -52.02095E-1 00E+0 -35.15324E+0 00E+0 00E+0 + -Vm 18.2 Quartz -SiO2 = 1.000H4(SiO4) - 2.000H2O - log_k -3.740 - delta_h 21.166 #kJ/mol - # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT - -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 +SiO2 = H4(SiO4) - 2 H2O + log_k -3.74 + delta_h 21.166 #kJ/mol +# Enthalpy of formation: -910.700 kJ/mol 82RIC/BOT + -analytic -31.87597E-3 00E+0 -11.05577E+2 00E+0 00E+0 + -Vm 22.69 Ra(CO3)(s) -Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 - log_k -8.300 #85LAN/RIE - delta_h 13.390 #kJ/mol - # Enthalpy of formation: -1216.646 #kJ/mol - -analytic -5.95418E+0 0E+0 -6.99407E+2 0E+0 0E+0 - -Ra(NO3)2(s) -Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- - log_k -2.210 - delta_h 49.980 #kJ/mol - # Enthalpy of formation: -991.706 #kJ/mol - -analytic 6.54611E+0 0E+0 -2.61063E+3 0E+0 0E+0 - -Ra(OH)2(s) -Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O - log_k 30.990 - delta_h -149.763 #kJ/mol - # Enthalpy of formation: -949.923 #kJ/mol - -analytic 4.75269E+0 0E+0 7.82265E+3 0E+0 0E+0 - -Ra(SO4)(s) -Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 - log_k -10.260 #99SCH, 85LAN/RIE - delta_h 38.910 #kJ/mol - # Enthalpy of formation: -1476.275 #kJ/mol - -analytic -3.44327E+0 0E+0 -2.03241E+3 0E+0 0E+0 +Ra(CO3) = Ra+2 + CO3-2 + log_k -8.3 #85LAN/RIE; Uncertainty estimated by analogy with Sr(CO3)(s). + delta_h 13.64 #kJ/mol +# Enthalpy of formation: -1216.896 kJ/mol + -analytic -59.10375E-1 00E+0 -71.24668E+1 00E+0 00E+0 Ra(cr) -Ra = 1.000Ra+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 141.430 - delta_h -807.788 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -8.81751E-2 0E+0 4.21936E+4 0E+0 0E+0 +Ra = Ra+2 + 2 e- + log_k 98.44 + delta_h -528.025 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic 59.33991E-1 00E+0 27.58067E+3 00E+0 00E+0 + +Ra(NO3)2(s) +Ra(NO3)2 = Ra+2 + 2 NO3- + log_k -2.21 + delta_h 49.981 #kJ/mol +# Enthalpy of formation: -991.706 kJ/mol + -analytic 65.46295E-1 00E+0 -26.10689E+2 00E+0 00E+0 + +Ra(OH)2(s) +Ra(OH)2 = -2 H+ + Ra+2 + 2 H2O + log_k 30.99 + delta_h -149.762 #kJ/mol +# Enthalpy of formation: -949.923 kJ/mol + -analytic 47.52824E-1 00E+0 78.22614E+2 00E+0 00E+0 + +Ra(SO4)(s) +Ra(SO4) = Ra+2 + SO4-2 + log_k -10.26 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol +# Enthalpy of formation: -1476.379 kJ/mol + -analytic -34.25041E-1 00E+0 -20.37843E+2 00E+0 00E+0 RaCl2:2H2O(s) -RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O - log_k -0.730 - delta_h 32.220 #kJ/mol - # Enthalpy of formation: -1466.065 #kJ/mol - -analytic 4.91469E+0 0E+0 -1.68297E+3 0E+0 0E+0 +RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O + log_k -0.73 + delta_h 32.221 #kJ/mol +# Enthalpy of formation: -1466.065 kJ/mol + -analytic 49.14877E-1 00E+0 -16.8302E+2 00E+0 00E+0 -Rb(s) -Rb = 1.000Rb+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 71.255 - delta_h -391.002 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic 2.75458E+0 0E+0 2.04234E+4 0E+0 0E+0 +Rb(cr) +Rb = e- + Rb+ + log_k 49.76 + delta_h -251.12 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic 57.65664E-1 00E+0 13.11691E+3 00E+0 00E+0 Rb2MoO4(s) -Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ - log_k 3.100 - delta_h -5.391 #kJ/mol - # Enthalpy of formation: -1493.849 #kJ/mol - -analytic 2.15554E+0 0E+0 2.81591E+2 0E+0 0E+0 +Rb2MoO4 = MoO4-2 + 2 Rb+ + log_k 3.1 + delta_h -5.315 #kJ/mol +# Enthalpy of formation: -1493.925 kJ/mol + -analytic 21.68852E-1 00E+0 27.76218E+1 00E+0 00E+0 Realgar -AsS = 4.000H+ + 1.000HS- + 1.000AsO4-3 - 2.500H2O - 0.750O2 - log_k -2.575 - delta_h -109.359 #kJ/mol - # Enthalpy of formation: -71.406 #kJ/mol - -analytic -2.17338E+1 0E+0 5.71218E+3 0E+0 0E+0 +AsS = 7 H+ + 3 e- + HS- + AsO4-3 - 4 H2O + log_k -67.06 + delta_h 310.285 #kJ/mol +# Enthalpy of formation: -71.406 kJ/mol + -analytic -12.7004E+0 00E+0 -16.20731E+3 00E+0 00E+0 Rhodochrosite -Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 - log_k -11.130 #92PEA/BER - delta_h -5.899 #kJ/mol - # Enthalpy of formation: -890.081 #kJ/mol - -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 +Mn(CO3) = Mn+2 + CO3-2 + log_k -11.13 #92PEA/BER + delta_h -5.899 #kJ/mol 92PEA/BER +# Enthalpy of formation: -890.131 kJ/mol + -analytic -12.16346E+0 00E+0 30.81262E+1 00E+0 00E+0 Rhodochrosite(syn) -Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 - log_k -10.520 - delta_h -6.792 #kJ/mol - # Enthalpy of formation: -889.188 #kJ/mol #92JOH - -analytic -1.17099E+1 0E+0 3.5477E+2 0E+0 0E+0 +Mn(CO3) = Mn+2 + CO3-2 + log_k -10.49 + delta_h -6.842 #kJ/mol +# Enthalpy of formation: -889.188 kJ/mol 92JOH + -analytic -11.68867E+0 00E+0 35.73825E+1 00E+0 00E+0 Ripidolite_Cca-2 -(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O - log_k 61.350 - delta_h -633.385 #kJ/mol - # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 - -analytic -4.96141E+1 0E+0 3.3084E+4 0E+0 0E+0 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011 Ca+2 + 2.964 Mg+2 + 0.215 Fe+3 + 1.712 Fe+2 + 2.483 Al+3 - 17.468 H+ + 2.633 H4(SiO4) + 7.468 H2O + log_k 61.35 + delta_h -634.118 #kJ/mol +# Enthalpy of formation: -8240.140 kJ/mol 13BLA/GAI2 + -analytic -49.7427E+0 00E+0 33.12229E+3 00E+0 00E+0 + -Vm 211.83 Romarchite -SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O - log_k 1.590 - delta_h -11.207 #kJ/mol - # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ - -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 +SnO = Sn+2 - 2 H+ + H2O + log_k 1.59 + delta_h -11.207 #kJ/mol +# Enthalpy of formation: -284.240 kJ/mol 12GAM/GAJ + -analytic -37.33821E-2 00E+0 58.53824E+1 00E+0 00E+0 Rutherfordine -(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 - log_k -14.760 #03GUI/FAN - delta_h -2.929 #kJ/mol - # Enthalpy of formation: -1691.301 #kJ/mol - -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 +(UO2)(CO3) = UO2+2 + CO3-2 + log_k -14.76 #03GUI/FAN + delta_h -2.929 #kJ/mol +# Enthalpy of formation: -1691.302 kJ/mol + -analytic -15.27314E+0 00E+0 15.29923E+1 00E+0 00E+0 S(cr) -S = 1.000H+ + 1.000HS- - 1.000H2O + 0.500O2 - log_k -45.130 - delta_h 263.463 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic 1.02667E+0 0E+0 -1.37616E+4 0E+0 0E+0 +S = - H+ - 2 e- + HS- + log_k -2.14 + delta_h -16.3 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -49.95637E-1 00E+0 85.14083E+1 00E+0 00E+0 Sacchite -MnCl2 = 1.000Mn+2 + 2.000Cl- - log_k 8.770 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 +MnCl2 = Mn+2 + 2 Cl- + log_k 8.77 #96FAL/REA + -analytic 87.7E-1 00E+0 00E+0 00E+0 00E+0 Sanidine -KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O - log_k 0.580 - delta_h -65.073 #kJ/mol - # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE - -analytic -1.08203E+1 0E+0 3.39899E+3 0E+0 0E+0 - -Saponite-Ca -Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 29.340 - delta_h -271.305 #kJ/mol - # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE - -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 - -Saponite-FeCa -Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 26.550 - delta_h -259.175 #kJ/mol - # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE - -analytic -1.88554E+1 0E+0 1.35376E+4 0E+0 0E+0 - -Saponite-FeK -K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 25.380 - delta_h -240.632 #kJ/mol - # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE - -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 - -Saponite-FeMg -Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 26.000 - delta_h -260.345 #kJ/mol - # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE - -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 - -Saponite-FeNa -Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 25.700 - delta_h -248.260 #kJ/mol - # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE - -analytic -1.77932E+1 0E+0 1.29675E+4 0E+0 0E+0 - -Saponite-K -K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 28.170 - delta_h -252.772 #kJ/mol - # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE - -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 - -Saponite-Mg -Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 28.790 - delta_h -272.485 #kJ/mol - # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE - -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 - -Saponite-Na -Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 28.670 - delta_h -261.390 #kJ/mol - # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE - -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 +KAlSi3O8 = K+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O + log_k 0.58 + delta_h -65.072 #kJ/mol +# Enthalpy of formation: -3965.730 kJ/mol 99ARN/STE + -analytic -10.82013E+0 00E+0 33.98947E+2 00E+0 00E+0 Saponite_SapCa -(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O - log_k 31.470 - delta_h -285.499 #kJ/mol - # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA - -analytic -1.85472E+1 0E+0 1.49126E+4 0E+0 0E+0 +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038 Ca+2 + 2.949 Mg+2 + 0.021 K+ + 0.394 Na+ + 0.034 Fe+3 + 0.021 Fe+2 + 0.397 Al+3 - 7.724 H+ + 3.569 H4(SiO4) - 2.276 H2O + log_k 31.45 + delta_h -285.541 #kJ/mol +# Enthalpy of formation: -5994.060 kJ/mol 13GAI/BLA + -analytic -18.57464E+0 00E+0 14.91485E+3 00E+0 00E+0 + -Vm 141.66 Saponite_SapCa(4.151H2O) -(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O - log_k 28.300 - delta_h -255.590 #kJ/mol - # Enthalpy of formation: -7210.45 #kJ/mol #09GAI - -analytic -1.64774E+1 0E+0 1.33504E+4 0E+0 0E+0 +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038 Ca+2 + 2.949 Mg+2 + 0.021 K+ + 0.394 Na+ + 0.034 Fe+3 + 0.021 Fe+2 + 0.397 Al+3 - 7.724 H+ + 3.569 H4(SiO4) + 1.875 H2O + log_k 28.27 + delta_h -255.631 #kJ/mol +# Enthalpy of formation: -7210.450 kJ/mol 09GAI + -analytic -16.51463E+0 00E+0 13.35254E+3 00E+0 00E+0 + -Vm 216.67 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.17 Ca+2 + 3 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 29.34 + delta_h -271.305 #kJ/mol +# Enthalpy of formation: -5998.440 kJ/mol 15BLA/VIE + -analytic -18.1906E+0 00E+0 14.17125E+3 00E+0 00E+0 + -Vm 142.57 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.17 Ca+2 + 2 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 24.48 + delta_h -259.47 #kJ/mol +# Enthalpy of formation: -5633.570 kJ/mol 15BLA/VIE + -analytic -20.97719E+0 00E+0 13.55306E+3 00E+0 00E+0 + -Vm 145.15 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2 Mg+2 + 0.34 K+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 25.4 + delta_h -240.927 #kJ/mol +# Enthalpy of formation: -5645.530 kJ/mol 15BLA/VIE + -analytic -16.8086E+0 00E+0 12.58449E+3 00E+0 00E+0 + -Vm 144.27 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.17 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 26.03 + delta_h -260.64 #kJ/mol +# Enthalpy of formation: -5619.480 kJ/mol 15BLA/VIE + -analytic -19.63217E+0 00E+0 13.61418E+3 00E+0 00E+0 + -Vm 141.16 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2 Mg+2 + 0.34 Na+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 25.73 + delta_h -248.555 #kJ/mol +# Enthalpy of formation: -5633.890 kJ/mol 15BLA/VIE + -analytic -17.81497E+0 00E+0 12.98293E+3 00E+0 00E+0 + -Vm 143.54 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3 Mg+2 + 0.34 K+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 28.17 + delta_h -252.772 #kJ/mol +# Enthalpy of formation: -6010.390 kJ/mol 15BLA/VIE + -analytic -16.11375E+0 00E+0 13.2032E+3 00E+0 00E+0 + -Vm 141.69 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.17 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 28.79 + delta_h -272.485 #kJ/mol +# Enthalpy of formation: -5984.340 kJ/mol 15BLA/VIE + -analytic -18.94732E+0 00E+0 14.23288E+3 00E+0 00E+0 + -Vm 138.58 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3 Mg+2 + 0.34 Na+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 28.67 + delta_h -261.39 #kJ/mol +# Enthalpy of formation: -5997.760 kJ/mol 15BLA/VIE + -analytic -17.12356E+0 00E+0 13.65335E+3 00E+0 00E+0 + -Vm 140.96 Sb(cr) -Sb = 1.000Sb(OH)3 - 1.500H2O - 0.750O2 - log_k 52.815 - delta_h -336.045 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -6.05738E+0 0E+0 1.75528E+4 0E+0 0E+0 +Sb = 3 H+ + 3 e- + Sb(OH)3 - 3 H2O + log_k -11.67 + delta_h 83.597 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 98KON/VAN + -analytic 29.75566E-1 00E+0 -43.66575E+2 00E+0 00E+0 Sb2O5(s) -Sb2O5 = 2.000Sb(OH)5 - 5.000H2O - log_k -7.400 #48TOU/MOU in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 +Sb2O5 = 2 Sb(OH)5 - 5 H2O + log_k -7.4 #48TOU/MOU in 76BAE/MES + -analytic -74E-1 00E+0 00E+0 00E+0 00E+0 -Schoepite -UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O - log_k 5.960 #91SAN/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 - -Schoepite(des) -UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O - log_k 5.000 - delta_h -55.777 #kJ/mol - # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG - -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 +Schwertmannite(cr) +Fe8O8(OH)6SO4 = 8 Fe+3 - 22 H+ + SO4-2 + 14 H2O + log_k 8.72 + -analytic 87.2E-1 00E+0 00E+0 00E+0 00E+0 Scolecite -CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O - log_k 16.650 - delta_h -240.212 #kJ/mol - # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO - -analytic -2.54333E+1 0E+0 1.25471E+4 0E+0 0E+0 +CaAl2Si3O10:3H2O = Ca+2 + 2 Al+3 - 8 H+ + 3 H4(SiO4) + H2O + log_k 16.63 + delta_h -240.212 #kJ/mol +# Enthalpy of formation: -6049.000 kJ/mol 83JOH/FLO + -analytic -25.45334E+0 00E+0 12.54715E+3 00E+0 00E+0 + -Vm 172.3 Se(s) -Se = 1.000H+ + 1.000HSe- - 1.000H2O + 0.500O2 - log_k -50.610 - delta_h 294.063 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic 9.07551E-1 0E+0 -1.536E+4 0E+0 0E+0 +Se = - H+ - 2 e- + HSe- + log_k -7.62 + delta_h 14.3 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic -51.14748E-1 00E+0 -74.6941E+1 00E+0 00E+0 Se3U(cr) -Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O - log_k -18.270 - delta_h 47.560 #kJ/mol - # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG - -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 +Se3U = UO2+2 + H+ + 3 HSe- - 2 H2O + log_k -18.27 + delta_h 47.56 #kJ/mol +# Enthalpy of formation: -452.000 kJ/mol 92GRE/FUG + -analytic -99.37846E-1 00E+0 -24.84232E+2 00E+0 00E+0 SeO3(cr) -SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O - log_k 20.360 - delta_h -154.570 #kJ/mol - # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL - -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 +SeO3 = 2 H+ + SeO4-2 - H2O + log_k 20.36 + delta_h -154.57 #kJ/mol +# Enthalpy of formation: -163.100 kJ/mol 05OLI/NOL + -analytic -67.19502E-1 00E+0 80.73753E+2 00E+0 00E+0 SeU(cr) -SeU = 1.000U+4 - 3.000H+ + 1.000HSe- + 1.000H2O - 0.500O2 - log_k 80.330 - delta_h -584.663 #kJ/mol - # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL - -analytic -2.20984E+1 0E+0 3.0539E+4 0E+0 0E+0 +SeU = U+4 - H+ + 2 e- + HSe- + log_k 37.34 + delta_h -304.9 #kJ/mol +# Enthalpy of formation: -272.000 kJ/mol 05OLI/NOL + -analytic -16.07619E+0 00E+0 15.92604E+3 00E+0 00E+0 Si(cr) -Si = 1.000H4(SiO4) - 2.000H2O - 1.000O2 - log_k 149.170 - delta_h -877.400 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -4.54366E+0 0E+0 4.58297E+4 0E+0 0E+0 - -SiO2(am) -SiO2 = 1.000H4(SiO4) - 2.000H2O - log_k -2.710 #00GUN/ARN - delta_h 13.522 #kJ/mol - # Enthalpy of formation: -903.056 #kJ/mol - -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 +Si = 4 H+ + 4 e- + H4(SiO4) - 4 H2O + log_k 63.19 + delta_h -317.874 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 75.00866E-1 00E+0 16.60372E+3 00E+0 00E+0 Siderite -Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 - log_k -10.800 #92BRU/WER - delta_h -12.012 #kJ/mol - # Enthalpy of formation: -753.218 #kJ/mol - -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 +Fe(CO3) = Fe+2 + CO3-2 + log_k -10.68 + delta_h -12.916 #kJ/mol +# Enthalpy of formation: -752.609 kJ/mol 13LEM/BER + -analytic -12.94279E+0 00E+0 67.46497E+1 00E+0 00E+0 + -Vm 29.38 Siderophyllite -KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O - log_k 40.570 - delta_h -484.778 #kJ/mol - # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW - -analytic -4.43593E+1 0E+0 2.53217E+4 0E+0 0E+0 +KFe2Al3Si2O10(OH)2 = K+ + 2 Fe+2 + 3 Al+3 - 14 H+ + 2 H4(SiO4) + 4 H2O + log_k 40.6 + delta_h -485.368 #kJ/mol +# Enthalpy of formation: -5628.270 kJ/mol 90HOL/POW + -analytic -44.43282E+0 00E+0 25.35254E+3 00E+0 00E+0 + -Vm 150.63 -Sm(OH)3(am) -Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O - log_k 17.850 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 - -Sm(OH)3(s) -Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O - log_k 16.130 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 +SiO2(am) +SiO2 = H4(SiO4) - 2 H2O + log_k -2.71 #00GUN/ARN + delta_h 13.522 #kJ/mol +# Enthalpy of formation: -903.057 kJ/mol + -analytic -34.10473E-2 00E+0 -70.63033E+1 00E+0 00E+0 + -Vm 29 Sm(cr) -Sm = 1.000Sm+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 181.105 - delta_h -1110.844 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM - -analytic -1.35061E+1 0E+0 5.80233E+4 0E+0 0E+0 +Sm = Sm+3 + 3 e- + log_k 116.62 + delta_h -691.198 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 79ROB/HEM + -analytic -44.72692E-1 00E+0 36.10379E+3 00E+0 00E+0 + +Sm(OH)3(am) +Sm(OH)3 = Sm+3 - 3 H+ + 3 H2O + log_k 17.85 #98DIA/RAG + -analytic 17.85E+0 00E+0 00E+0 00E+0 00E+0 + +Sm(OH)3(s) +Sm(OH)3 = Sm+3 - 3 H+ + 3 H2O + log_k 16.13 #98DIA/RAG + -analytic 16.13E+0 00E+0 00E+0 00E+0 00E+0 Sm2(CO3)3(s) -Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 - log_k -34.500 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 +Sm2(CO3)3 = 2 Sm+3 + 3 CO3-2 + log_k -34.5 #95SPA/BRU + -analytic -34.5E+0 00E+0 00E+0 00E+0 00E+0 Sm2(SO4)3(s) -Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 - log_k -9.800 #95SPA/BRU - delta_h -211.318 #kJ/mol - # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA - -analytic -4.68213E+1 0E+0 1.10379E+4 0E+0 0E+0 +Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2 + log_k -9.8 #95SPA/BRU + delta_h -211.316 #kJ/mol +# Enthalpy of formation: -3899.100 kJ/mol 82WAG/EVA + -analytic -46.82097E+0 00E+0 11.0378E+3 00E+0 00E+0 Sm2O3(s) -Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O - log_k 43.110 - delta_h -355.039 #kJ/mol - # Enthalpy of formation: -1884.849 #kJ/mol - -analytic -1.90901E+1 0E+0 1.8545E+4 0E+0 0E+0 +Sm2O3 = 2 Sm+3 - 6 H+ + 3 H2O + log_k 43.11 + delta_h -355.036 #kJ/mol +# Enthalpy of formation: -1884.849 kJ/mol + -analytic -19.08964E+0 00E+0 18.54482E+3 00E+0 00E+0 SmCl3:6H2O(s) -SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O - log_k 4.800 #96FAL/REA - delta_h -38.311 #kJ/mol - # Enthalpy of formation: -2869.108 #kJ/mol - -analytic -1.91179E+0 0E+0 2.00112E+3 0E+0 0E+0 +SmCl3:6H2O = Sm+3 + 3 Cl- + 6 H2O + log_k 4.8 #96FAL/REA + delta_h -38.319 #kJ/mol +# Enthalpy of formation: -2869.096 kJ/mol + -analytic -19.13201E-1 00E+0 20.01541E+2 00E+0 00E+0 -SmF3:0.5H2O(s) -SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O - log_k -17.500 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 +SmCO3OH(cr) +SmOHCO3 = Sm+3 - H+ + CO3-2 + H2O + log_k -10.23 + delta_h -38.858 #kJ/mol +# Enthalpy of formation: -1613.400 kJ/mol 05ROR/FUG + -analytic -17.03763E+0 00E+0 20.29695E+2 00E+0 00E+0 -SmOHCO3(cr) -SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O - log_k -10.230 - delta_h -38.859 #kJ/mol - # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG - -analytic -1.70378E+1 0E+0 2.02974E+3 0E+0 0E+0 +SmCO3OH:0.5H2O(s) +SmOHCO3:0.5H2O = Sm+3 - H+ + CO3-2 + 1.5 H2O + log_k -7.31 + delta_h -51.073 #kJ/mol +# Enthalpy of formation: -1744.100 kJ/mol 05ROR/FUG + -analytic -16.25761E+0 00E+0 26.67729E+2 00E+0 00E+0 -SmOHCO3:0.5H2O(cr) -SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O - log_k -7.310 - delta_h -51.074 #kJ/mol - # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG - -analytic -1.62578E+1 0E+0 2.66778E+3 0E+0 0E+0 - -SmPO4:H2O(am) -SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O - log_k -5.000 #05CET/WOO - delta_h -26.480 #kJ/mol - # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO - -analytic -9.63909E+0 0E+0 1.38314E+3 0E+0 0E+0 - -SmPO4:H2O(cr) -SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O - log_k -6.670 #97LIU/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 - -SmectiteMX80 -Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 1.860Al+3 + 3.738H4(SiO4) + 0.035Fe+2 - 2.952H2O - 7.048H+ - log_k 5.270 - delta_h -184.029 #kJ/mol - # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA - -analytic -2.69704E+1 0E+0 9.61249E+3 0E+0 0E+0 +Smectite MX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009 Ca+2 + 0.214 Mg+2 + 0.024 K+ + 0.409 Na+ + 0.173 Fe+3 + 0.035 Fe+2 + 1.86 Al+3 - 7.048 H+ + 3.738 H4(SiO4) - 2.952 H2O + log_k 5.26 + delta_h -184.222 #kJ/mol +# Enthalpy of formation: -5656.370 kJ/mol 12GAI/BLA + -analytic -27.01431E+0 00E+0 96.22585E+2 00E+0 00E+0 + -Vm 134.92 Smectite_MX80(3.989H2O) -(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O - log_k 1.780 - delta_h -157.245 #kJ/mol - # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA - -analytic -2.57681E+1 0E+0 8.21347E+3 0E+0 0E+0 +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009 Ca+2 + 0.214 Mg+2 + 0.024 K+ + 0.409 Na+ + 0.173 Fe+3 + 0.035 Fe+2 + 1.86 Al+3 - 7.048 H+ + 3.738 H4(SiO4) + 1.037 H2O + log_k 1.75 + delta_h -157.438 #kJ/mol +# Enthalpy of formation: -6823.330 kJ/mol 12GAI/BLA + -analytic -25.83195E+0 00E+0 82.23559E+2 00E+0 00E+0 + -Vm 207 Smectite_MX80(5.189H2O) -(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O - log_k 1.440 - delta_h -149.152 #kJ/mol - # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA - -analytic -2.46903E+1 0E+0 7.79074E+3 0E+0 0E+0 +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009 Ca+2 + 0.214 Mg+2 + 0.024 K+ + 0.409 Na+ + 0.173 Fe+3 + 0.035 Fe+2 + 1.86 Al+3 - 7.048 H+ + 3.738 H4(SiO4) + 2.237 H2O + log_k 1.41 + delta_h -149.344 #kJ/mol +# Enthalpy of formation: -7174.420 kJ/mol 12GAI/BLA + -analytic -24.75395E+0 00E+0 78.0078E+2 00E+0 00E+0 + -Vm 228.69 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = Sm+3 + 3 F- + 0.5 H2O + log_k -17.5 #95SPA/BRU + -analytic -17.5E+0 00E+0 00E+0 00E+0 00E+0 + +SmPO4:H2O(am) +SmPO4:H2O = Sm+3 - 2 H+ + H2(PO4)- + H2O + log_k -5 #05CET/WOO + delta_h -26.479 #kJ/mol +# Enthalpy of formation: -2253.149 kJ/mol 05CET/WOO + -analytic -96.38922E-1 00E+0 13.83094E+2 00E+0 00E+0 + +SmPO4:H2O(cr) +SmPO4:H2O = Sm+3 - 2 H+ + H2(PO4)- + H2O + log_k -6.67 #97LIU/BYR + -analytic -66.7E-1 00E+0 00E+0 00E+0 00E+0 + +Sn(cr,alfa) +Sn = Sn+2 + 2 e- + log_k 4.82 + delta_h -7.637 #kJ/mol +# Enthalpy of formation: -1.980 kJ/mol 12GAM/GAJ + -analytic 34.82055E-1 00E+0 39.89083E+1 00E+0 00E+0 + +Sn(cr,beta) +Sn = Sn+2 + 2 e- + log_k 4.8 + delta_h -9.617 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 31.15174E-1 00E+0 50.23309E+1 00E+0 00E+0 Sn(OH)4(s) -Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O - log_k -1.280 #70BAR/KLI in 01SEB/POT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 +Sn(OH)4 = Sn+4 - 4 H+ + 4 H2O + log_k -1.28 #70BAR/KLI in 01SEB/POT; Uncertainty to cover available data. + -analytic -12.8E-1 00E+0 00E+0 00E+0 00E+0 Sn(OH)Cl(s) -Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O - log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 - -Sn(cr)(alfa) -Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 47.810 - delta_h -287.400 #kJ/mol - # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ - -analytic -2.54024E+0 0E+0 1.50119E+4 0E+0 0E+0 - -Sn(cr)(beta) -Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 47.790 - delta_h -289.380 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -2.90713E+0 0E+0 1.51153E+4 0E+0 0E+0 +Sn(OH)Cl = Sn+2 - H+ + Cl- + H2O + log_k -2.42 #30RAN/MUR recalculated in 99LOT/OCH + -analytic -24.2E-1 00E+0 00E+0 00E+0 00E+0 SnO2(am) -SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O - log_k -14.770 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 +SnO2 = Sn+4 - 4 H+ + 2 H2O + log_k -14.77 + -analytic -14.77E+0 00E+0 00E+0 00E+0 00E+0 SnSe(alfa) -SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- - log_k -21.670 - delta_h 114.183 #kJ/mol - # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL - -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 +SnSe = Sn+2 - H+ + HSe- + log_k -21.67 + delta_h 114.183 #kJ/mol +# Enthalpy of formation: -109.500 kJ/mol 05OLI/NOL + -analytic -16.65997E-1 00E+0 -59.64193E+2 00E+0 00E+0 SnSe2(s) -SnSe2 = 1.000Sn+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -73.780 - delta_h 413.646 #kJ/mol - # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL - -analytic -1.31244E+0 0E+0 -2.16062E+4 0E+0 0E+0 +SnSe2 = Sn+2 - 2 H+ - 2 e- + 2 HSe- + log_k -30.79 + delta_h 133.883 #kJ/mol +# Enthalpy of formation: -114.900 kJ/mol 05OLI/NOL + -analytic -73.34705E-1 00E+0 -69.93196E+2 00E+0 00E+0 -Soddyite(synt1) -(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O - log_k 3.900 #97PER/CAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 - -Soddyite(synt2) -(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O - log_k 6.430 #07GOR/MAZ - delta_h -25.454 #kJ/mol - # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ - -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 +Soddyite +(UO2)2SiO4:2H2O = 2 UO2+2 - 4 H+ + H4(SiO4) + 2 H2O + log_k 5.75 #20GRE/GAO + -analytic 57.5E-1 00E+0 00E+0 00E+0 00E+0 Sodium-compreignacite -Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O - log_k 39.400 #08GOR/FEI - delta_h -517.390 #kJ/mol - # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL - -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 +Na2(UO2)6O4(OH)6:7H2O = 2 Na+ + 6 UO2+2 - 14 H+ + 17 H2O + log_k 39.4 #08GOR/FEI + delta_h -517.39 #kJ/mol +# Enthalpy of formation: -10936.400kJ/mol 06KUB/HEL + -analytic -51.24284E+0 00E+0 27.02516E+3 00E+0 00E+0 Sphaerocobaltite -CoCO3 = 1.000Co+2 + 1.000CO3-2 - log_k -11.200 #99GRA2 - delta_h -9.421 #kJ/mol - # Enthalpy of formation: -723.409 #kJ/mol - -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 - -Sr(HPO4)(s) -Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- - log_k 0.280 #97MAR/SMI - delta_h -19.487 #kJ/mol - # Enthalpy of formation: -1834.012 #kJ/mol - -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 - -Sr(NO3)2(cr) -Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- - log_k 0.400 - delta_h 17.760 #kJ/mol - # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG - -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 - -Sr(NO3)2:2H2O(s) -Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O - log_k 0.050 #25/08/1994 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 - -Sr(NO3)2:4H2O(s) -Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O - log_k -0.870 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 - -Sr(OH)2(s) -Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O - log_k 27.510 - delta_h -153.670 #kJ/mol - # Enthalpy of formation: -968.89 #kJ/mol #98CHA - -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 - -Sr(OH)2:8H2O(s) -Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O - log_k 24.320 #98FEL/DIX - delta_h -57.000 #kJ/mol - # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA - -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 - -Sr(SeO3)(cr) -Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 - log_k -6.300 #05OLI/NOL - delta_h -6.160 #kJ/mol - # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL - -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 - -Sr(SeO4)(s) -Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 - log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL - delta_h -21.841 #kJ/mol - # Enthalpy of formation: -1132.559 #kJ/mol - -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 +CoCO3 = Co+2 + CO3-2 + log_k -11.2 #99GRA2 + delta_h -9.421 #kJ/mol +# Enthalpy of formation: -723.409 kJ/mol + -analytic -12.85049E+0 00E+0 49.20931E+1 00E+0 00E+0 Sr(cr) -Sr = 1.000Sr+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 141.780 - delta_h -830.663 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -3.7457E+0 0E+0 4.33885E+4 0E+0 0E+0 +Sr = Sr+2 + 2 e- + log_k 98.79 + delta_h -550.9 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 98CHA + -analytic 22.76463E-1 00E+0 28.77551E+3 00E+0 00E+0 + +Sr(HPO4)(s) +Sr(HPO4) = Sr+2 - H+ + H2(PO4)- + log_k 0.28 #97MAR/SMI + delta_h -19.487 #kJ/mol +# Enthalpy of formation: -1834.013 kJ/mol + -analytic -31.33976E-1 00E+0 10.17877E+2 00E+0 00E+0 + +Sr(NO3)2(cr) +Sr(NO3)2 = Sr+2 + 2 NO3- + log_k 0.4 + delta_h 17.76 #kJ/mol +# Enthalpy of formation: -982.360 kJ/mol 92GRE/FUG + -analytic 35.11418E-1 00E+0 -92.76694E+1 00E+0 00E+0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = Sr+2 + 2 NO3- + 2 H2O + log_k 0.05 #25/08/1994 + -analytic 50E-3 00E+0 00E+0 00E+0 00E+0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O + log_k -0.87 #96FAL/REA + -analytic -87E-2 00E+0 00E+0 00E+0 00E+0 + +Sr(OH)2(s) +Sr(OH)2 = Sr+2 - 2 H+ + 2 H2O + log_k 27.51 + delta_h -153.67 #kJ/mol +# Enthalpy of formation: -968.890 kJ/mol 98CHA + -analytic 58.81716E-2 00E+0 80.26743E+2 00E+0 00E+0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = Sr+2 - 2 H+ + 10 H2O + log_k 24.32 #98FEL/DIX + delta_h -57 #kJ/mol +# Enthalpy of formation: -3352.200 kJ/mol 82WAG/EVA + -analytic 14.33403E+0 00E+0 29.77317E+2 00E+0 00E+0 + +Sr(SeO3)(cr) +Sr(SeO3) = Sr+2 + SeO3-2 + log_k -6.3 #05OLI/NOL + delta_h -6.16 #kJ/mol +# Enthalpy of formation: -1051.900 kJ/mol 05OLI/NOL + -analytic -73.79186E-1 00E+0 32.17592E+1 00E+0 00E+0 + +Sr(SeO4)(s) +Sr(SeO4) = Sr+2 + SeO4-2 + log_k -4.35 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol +# Enthalpy of formation: -1132.559 kJ/mol + -analytic -81.76379E-1 00E+0 11.40835E+2 00E+0 00E+0 Sr2SiO4(s) -Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) - log_k 43.250 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 +Sr2SiO4 = 2 Sr+2 - 4 H+ + H4(SiO4) + log_k 43.25 + -analytic 43.25E+0 00E+0 00E+0 00E+0 00E+0 Sr3(AsO4)2(s) -Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 - log_k -16.080 - delta_h -109.493 #kJ/mol - # Enthalpy of formation: -3319.487 #kJ/mol - -analytic -3.52623E+1 0E+0 5.71921E+3 0E+0 0E+0 +Sr3(AsO4)2 = 3 Sr+2 + 2 AsO4-3 + log_k -16.08 + delta_h -109.504 #kJ/mol +# Enthalpy of formation: -3319.478 kJ/mol + -analytic -35.26428E+0 00E+0 57.19792E+2 00E+0 00E+0 Sr3(PO4)2(s) -Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- - log_k 10.530 #06BLA/IGN - delta_h -147.900 #kJ/mol - # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM - -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 +Sr3(PO4)2 = 3 Sr+2 - 4 H+ + 2 H2(PO4)- + log_k 10.53 #06BLA/IGN + delta_h -147.9 #kJ/mol +# Enthalpy of formation: -4110.000 kJ/mol 97KHA/JEM + -analytic -15.38097E+0 00E+0 77.25355E+2 00E+0 00E+0 Sr5(PO4)3(OH)(s) -Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k 7.170 #05KIM/PAR - delta_h -261.630 #kJ/mol - # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE - -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 +Sr5(PO4)3(OH) = 5 Sr+2 - 7 H+ + 3 H2(PO4)- + H2O + log_k 7.17 #05KIM/PAR + delta_h -261.63 #kJ/mol +# Enthalpy of formation: -6686.500 kJ/mol 95JEM/CHE + -analytic -38.66561E+0 00E+0 13.66589E+3 00E+0 00E+0 SrBr2(s) -SrBr2 = 1.000Sr+2 + 2.000Br- - log_k 12.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 +SrBr2 = Sr+2 + 2 Br- + log_k 12.5 #96FAL/REA + -analytic 12.5E+0 00E+0 00E+0 00E+0 00E+0 SrBr2:6H2O(s) -SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O - log_k 2.820 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 +SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O + log_k 2.82 #96FAL/REA + -analytic 28.2E-1 00E+0 00E+0 00E+0 00E+0 SrBr2:H2O(s) -SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O - log_k 8.800 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 +SrBr2:H2O = Sr+2 + 2 Br- + H2O + log_k 8.8 #96FAL/REA + -analytic 88E-1 00E+0 00E+0 00E+0 00E+0 SrCl2(s) -SrCl2 = 1.000Sr+2 + 2.000Cl- - log_k 8.120 - delta_h -56.210 #kJ/mol - # Enthalpy of formation: -828.85 #kJ/mol #98CHA - -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 +SrCl2 = Sr+2 + 2 Cl- + log_k 8.12 + delta_h -56.21 #kJ/mol +# Enthalpy of formation: -828.850 kJ/mol 98CHA + -analytic -17.27569E-1 00E+0 29.36053E+2 00E+0 00E+0 SrCl2:2H2O(s) -SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O - log_k 3.470 - delta_h -18.720 #kJ/mol - # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA - -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 +SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O + log_k 3.47 + delta_h -18.72 #kJ/mol +# Enthalpy of formation: -1438.000 kJ/mol 82WAG/EVA + -analytic 19.03968E-2 00E+0 97.78137E+1 00E+0 00E+0 SrCl2:6H2O(s) -SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O - log_k 1.610 - delta_h 23.760 #kJ/mol - # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA - -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 +SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O + log_k 1.61 + delta_h 23.76 #kJ/mol +# Enthalpy of formation: -2623.800 kJ/mol 82WAG/EVA + -analytic 57.72573E-1 00E+0 -12.41071E+2 00E+0 00E+0 SrCl2:H2O(s) -SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O - log_k 4.910 - delta_h -34.090 #kJ/mol - # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA - -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 +SrCl2:H2O = Sr+2 + 2 Cl- + H2O + log_k 4.91 + delta_h -34.09 #kJ/mol +# Enthalpy of formation: -1136.800 kJ/mol 82WAG/EVA + -analytic -10.62312E-1 00E+0 17.80645E+2 00E+0 00E+0 SrCrO4(s) -SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 - log_k -4.650 #97MAR/SMI - delta_h -10.125 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -1419.775 #kJ/mol - -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 +SrCrO4 = Sr+2 + CrO4-2 + log_k -4.65 #97MAR/SMI + delta_h -10.125 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -1419.775 kJ/mol + -analytic -64.23824E-1 00E+0 52.88656E+1 00E+0 00E+0 SrF2(cr) -SrF2 = 1.000Sr+2 + 2.000F- - log_k -8.540 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 +SrF2 = Sr+2 + 2 F- + log_k -8.54 #96FAL/REA + -analytic -85.4E-1 00E+0 00E+0 00E+0 00E+0 SrMoO4(s) -SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 - log_k -6.590 #54RAO in 74OHA/KEN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 +SrMoO4 = Sr+2 + MoO4-2 + log_k -6.59 #54RAO in 74OHA/KEN + -analytic -65.9E-1 00E+0 00E+0 00E+0 00E+0 SrO(cr) -SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O - log_k 41.980 - delta_h -244.690 #kJ/mol - # Enthalpy of formation: -592.04 #kJ/mol #98CHA - -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 +SrO = Sr+2 - 2 H+ + H2O + log_k 41.98 + delta_h -244.69 #kJ/mol +# Enthalpy of formation: -592.040 kJ/mol 98CHA + -analytic -88.78479E-2 00E+0 12.78105E+3 00E+0 00E+0 SrS(s) -SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- - log_k 14.680 # - delta_h -93.570 #kJ/mol - # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA - -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 +SrS = Sr+2 - H+ + HS- + log_k 14.68 + delta_h -93.57 #kJ/mol +# Enthalpy of formation: -473.630 kJ/mol 82WAG/EVA + -analytic -17.1276E-1 00E+0 48.87501E+2 00E+0 00E+0 SrSiO3(s) -SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 13.160 - delta_h -80.278 #kJ/mol - # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ - -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 +SrSiO3 = Sr+2 - 2 H+ + H4(SiO4) - H2O + log_k 13.16 + delta_h -80.278 #kJ/mol +# Enthalpy of formation: -1645.986 kJ/mol 74NAU/RYZ + -analytic -90.41019E-2 00E+0 41.93212E+2 00E+0 00E+0 SrZrSi2O7(cr) -SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O - log_k 5.200 - delta_h -155.158 #kJ/mol - # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR - -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 +SrZrSi2O7 = Sr+2 - 6 H+ + 2 H4(SiO4) + Zr+4 - H2O + log_k 5.2 + delta_h -155.158 #kJ/mol +# Enthalpy of formation: -3640.800 kJ/mol 05BRO/CUR + -analytic -21.98251E+0 00E+0 81.04467E+2 00E+0 00E+0 Stellerite -Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O - log_k 6.990 - delta_h -325.096 #kJ/mol - # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU - -analytic -4.99643E+1 0E+0 1.69809E+4 0E+0 0E+0 +Ca2Al4Si14O36:14H2O = 2 Ca+2 + 4 Al+3 - 16 H+ + 14 H4(SiO4) - 6 H2O + log_k 6.92 + delta_h -325.096 #kJ/mol +# Enthalpy of formation: -21656.240kJ/mol 01FRI/NEU + -analytic -50.03437E+0 00E+0 16.98095E+3 00E+0 00E+0 + -Vm 666.5 Stibnite -Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O - log_k -56.030 - delta_h 269.695 #kJ/mol - # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM - -analytic -8.78153E+0 0E+0 -1.40871E+4 0E+0 0E+0 +Sb2S3 = 3 H+ + 3 HS- + 2 Sb(OH)3 - 6 H2O + log_k -56.03 + delta_h 269.694 #kJ/mol +# Enthalpy of formation: -151.400 kJ/mol 95ROB/HEM + -analytic -87.81639E-1 00E+0 -14.0871E+3 00E+0 00E+0 Stilbite -NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) - log_k 23.050 - delta_h -434.152 #kJ/mol - # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU - -analytic -5.30101E+1 0E+0 2.26773E+4 0E+0 0E+0 +NaCa2(Al5Si13)O36:16H2O = 2 Ca+2 + Na+ + 5 Al+3 - 20 H+ + 13 H4(SiO4) + log_k 22.97 + delta_h -434.152 #kJ/mol +# Enthalpy of formation: -22579.710kJ/mol 01FRI/NEU + -analytic -53.09017E+0 00E+0 22.67734E+3 00E+0 00E+0 + -Vm 664.7 Stilleite -ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- - log_k -12.050 - delta_h 36.910 #kJ/mol - # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL - -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 +ZnSe = Zn+2 - H+ + HSe- + log_k -12.05 + delta_h 36.91 #kJ/mol +# Enthalpy of formation: -176.000 kJ/mol 05OLI/NOL + -analytic -55.83646E-1 00E+0 -19.27944E+2 00E+0 00E+0 Stratlingite -Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O - log_k 49.660 #10BLA/BOU2 - delta_h -397.795 #kJ/mol - # Enthalpy of formation: -6370.329 #kJ/mol - -analytic -2.00306E+1 0E+0 2.07782E+4 0E+0 0E+0 +Ca2Al2SiO3(OH)8:4H2O = 2 Ca+2 + 2 Al+3 - 10 H+ + H4(SiO4) + 11 H2O + log_k 49.66 #10BLA/BOU2 + delta_h -397.949 #kJ/mol +# Enthalpy of formation: -6370.171 kJ/mol + -analytic -20.05767E+0 00E+0 20.78632E+3 00E+0 00E+0 + -Vm 215.63 Strontianite -Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 - log_k -9.270 #84BUS/PLU - delta_h -0.366 #kJ/mol - # Enthalpy of formation: -1225.764 #kJ/mol - -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 +Sr(CO3) = Sr+2 + CO3-2 + log_k -9.27 #84BUS/PLU + delta_h -0.366 #kJ/mol +# Enthalpy of formation: -1225.765 kJ/mol + -analytic -93.3412E-1 00E+0 19.11751E+0 00E+0 00E+0 Sudoite -Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O - log_k 37.960 - delta_h -530.892 #kJ/mol - # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR - -analytic -5.50481E+1 0E+0 2.77304E+4 0E+0 0E+0 +Mg2Al4Si3O10(OH)8 = 2 Mg+2 + 4 Al+3 - 16 H+ + 3 H4(SiO4) + 6 H2O + log_k 37.93 + delta_h -530.892 #kJ/mol +# Enthalpy of formation: -8655.270 kJ/mol 05VID/PAR + -analytic -55.07829E+0 00E+0 27.73042E+3 00E+0 00E+0 + -Vm 205.1 Sylvite -KCl = 1.000K+ + 1.000Cl- - log_k 0.870 - delta_h 17.460 #kJ/mol - # Enthalpy of formation: -436.68 #kJ/mol #98CHA - -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 +KCl = K+ + Cl- + log_k 0.87 + delta_h 17.46 #kJ/mol +# Enthalpy of formation: -436.680 kJ/mol 98CHA + -analytic 39.28861E-1 00E+0 -91.19993E+1 00E+0 00E+0 + -Vm 37.52 Syngenite -K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O - log_k -7.450 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 +K2Ca(SO4)2:6H2O = Ca+2 + 2 K+ + 2 SO4-2 + 6 H2O + log_k -7.45 #84HAR/MOL + -analytic -74.5E-1 00E+0 00E+0 00E+0 00E+0 Tachyhydrite -Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O - log_k 17.380 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 +Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O + log_k 17.38 #84HAR/MOL + -analytic 17.38E+0 00E+0 00E+0 00E+0 00E+0 Talc -Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 24.940 - delta_h -210.356 #kJ/mol - # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR - -analytic -1.19127E+1 0E+0 1.09876E+4 0E+0 0E+0 +Mg3Si4O10(OH)2 = 3 Mg+2 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 24.92 + delta_h -210.356 #kJ/mol +# Enthalpy of formation: -5892.100 kJ/mol 01KAH/MAR + -analytic -11.93279E+0 00E+0 10.98766E+3 00E+0 00E+0 + -Vm 136.2 Tc(cr) -Tc = 1.000TcO(OH)2 - 1.000H2O - 1.000O2 - log_k 60.900 - delta_h -451.356 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN - -analytic -1.81741E+1 0E+0 2.35759E+4 0E+0 0E+0 +Tc = TcO(OH)2 + 4 H+ + 4 e- - 3 H2O + log_k -24.34 + delta_h 108.247 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 99RAR/RAN + -analytic -53.7594E-1 00E+0 -56.54135E+2 00E+0 00E+0 -Tc2O7(s) -Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O - log_k 15.310 - delta_h -46.470 #kJ/mol - # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN - -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 +Tc2O7(cr) +Tc2O7 = 2 H+ + 2 TcO4- - H2O + log_k 15.31 + delta_h -46.47 #kJ/mol +# Enthalpy of formation: -1126.500 kJ/mol 99RAR/RAN + -analytic 71.68805E-1 00E+0 24.27297E+2 00E+0 00E+0 Tc2O7:H2O(s) -Tc2O7:H2O = 2.000H+ + 2.000TcO4- - log_k 14.100 - delta_h -44.654 #kJ/mol - # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN - -analytic 6.27697E+0 0E+0 2.33244E+3 0E+0 0E+0 +Tc2O7:H2O = 2 H+ + 2 TcO4- + log_k 14.11 + delta_h -44.654 #kJ/mol +# Enthalpy of formation: -1414.146 kJ/mol 99RAR/RAN + -analytic 62.86955E-1 00E+0 23.32441E+2 00E+0 00E+0 + +TcO2(aged) +TcO2 = TcO(OH)2 - H2O + log_k -8.72 #20GRE/GAO + -analytic -87.2E-1 00E+0 00E+0 00E+0 00E+0 TcO2(cr) -TcO2 = 1.000TcO(OH)2 - 1.000H2O - log_k -9.140 #97NGU/LAN - delta_h -5.690 #kJ/mol - # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN - -analytic -1.01368E+1 0E+0 2.97209E+2 0E+0 0E+0 +TcO2 = TcO(OH)2 - H2O + log_k -9.15 #97NGU/LAN + delta_h -5.613 #kJ/mol +# Enthalpy of formation: -457.800 kJ/mol 20GRE/GAO + -analytic -10.13336E+0 00E+0 29.31874E+1 00E+0 00E+0 -TcO2:1.63H2O(s) -TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O - log_k -8.400 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 - -Th(HPO4)2(s) -Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- - log_k -16.110 #Estimated from An(IV) correlations - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 - -Th(SO4)2:9H2O(cr) -Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O - log_k -11.250 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 +TcO2(fresh) +TcO2 = TcO(OH)2 - H2O + log_k -7.66 #20GRE/GAO + -analytic -76.6E-1 00E+0 00E+0 00E+0 00E+0 Th(cr) -Th = 1.000Th+4 + 2.000H2O - 4.000H+ - 1.000O2 - log_k 209.450 - delta_h -1328.226 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG - -analytic -2.32449E+1 0E+0 6.9378E+4 0E+0 0E+0 +Th = Th+4 + 4 e- + log_k 123.47 + delta_h -768.7 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 09RAN/FUG + -analytic -11.20046E+0 00E+0 40.152E+3 00E+0 00E+0 -ThF4(cr) -ThF4 = 1.000Th+4 + 4.000F- - log_k -19.110 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 +Th(HPO4)2(s) +Th(HPO4)2 = Th+4 - 2 H+ + 2 H2(PO4)- + log_k -16.11 #Estimated from An(IV) correlations + -analytic -16.11E+0 00E+0 00E+0 00E+0 00E+0 -ThO2(aged) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 8.500 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = Th+4 + 2 SO4-2 + 9 H2O + log_k -11.25 #09RAN/FUG + -analytic -11.25E+0 00E+0 00E+0 00E+0 00E+0 -ThO2(coll) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 11.100 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 - -ThO2(cr) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 1.770 - delta_h -113.960 #kJ/mol - # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG - -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 - -ThO2(fresh) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 9.300 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 - -ThO2(mcr) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 3.000 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 +Thenardite +Na2SO4 = 2 Na+ + SO4-2 + log_k -0.36 + delta_h -2.2 #kJ/mol +# Enthalpy of formation: -1387.820 kJ/mol 98CHA + -analytic -74.54235E-2 00E+0 11.4914E+1 00E+0 00E+0 + -Vm 53.33 Thermonatrite -Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O - log_k 0.480 #84HAR/MOL - delta_h -12.040 #kJ/mol - # Enthalpy of formation: -1429.7 #kJ/mol #82VAN - -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 +Na2(CO3):H2O = 2 Na+ + CO3-2 + H2O + log_k 0.48 #84HAR/MOL + delta_h -12.04 #kJ/mol +# Enthalpy of formation: -1429.700 kJ/mol 82VAN + -analytic -16.29317E-1 00E+0 62.8893E+1 00E+0 00E+0 -Thernardite -Na2SO4 = 2.000Na+ + 1.000SO4-2 - log_k -0.360 - delta_h -2.200 #kJ/mol - # Enthalpy of formation: -1387.82 #kJ/mol #98CHA - -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 +ThF4(cr) +ThF4 = Th+4 + 4 F- + log_k -30.63 + delta_h 74.611 #kJ/mol +# Enthalpy of formation: -2184.710 kJ/mol + -analytic -17.55871E+0 00E+0 -38.97204E+2 00E+0 00E+0 -Tiemannite -HgSe = 1.000Hg+2 - 1.000H+ + 1.000HSe- - log_k -45.430 - delta_h 241.521 #kJ/mol - # Enthalpy of formation: -57.011 #kJ/mol - -analytic -3.1174E+0 0E+0 -1.26155E+4 0E+0 0E+0 +ThO2(aged) +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 8.5 #09RAN/FUG + -analytic 85E-1 00E+0 00E+0 00E+0 00E+0 + +ThO2(coll) +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 11.1 #09RAN/FUG + -analytic 11.1E+0 00E+0 00E+0 00E+0 00E+0 + +ThO2(cr) +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 1.77 + delta_h -113.96 #kJ/mol +# Enthalpy of formation: -1226.400 kJ/mol 09RAN/FUG + -analytic -18.19493E+0 00E+0 59.52545E+2 00E+0 00E+0 + +ThO2(fresh) +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 9.3 #09RAN/FUG + -analytic 93E-1 00E+0 00E+0 00E+0 00E+0 + +ThO2(mcr) +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 3 #09RAN/FUG + -analytic 30E-1 00E+0 00E+0 00E+0 00E+0 Tobermorite-11A -Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O - log_k 65.580 #10BLA/BOU1 - delta_h -372.499 #kJ/mol - # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH - -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 +Ca5Si6O16.5(OH):5H2O = 5 Ca+2 - 10 H+ + 6 H4(SiO4) - 1.5 H2O + log_k 65.58 #10BLA/BOU1 + delta_h -372.499 #kJ/mol +# Enthalpy of formation: -10680.920kJ/mol 00ZUE/FEH + -analytic 32.09765E-2 00E+0 19.45698E+3 00E+0 00E+0 + -Vm 286.19 Tobermorite-14A -Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O - log_k 62.940 #10BLA/BOU1 - delta_h -307.419 #kJ/mol - # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 - -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 +Ca5Si6O16.5(OH):10H2O = 5 Ca+2 - 10 H+ + 6 H4(SiO4) + 3.5 H2O + log_k 62.94 #10BLA/BOU1 + delta_h -307.419 #kJ/mol +# Enthalpy of formation: -12175.150kJ/mol 10BLA/BOU1 + -analytic 90.82503E-1 00E+0 16.05761E+3 00E+0 00E+0 + -Vm 351.3 Trevorite -Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O - log_k 9.400 - delta_h -214.413 #kJ/mol - # Enthalpy of formation: -1081.173 #kJ/mol - -analytic -2.81635E+1 0E+0 1.11996E+4 0E+0 0E+0 +Fe2NiO4 = 2 Fe+3 + Ni+2 - 8 H+ + 4 H2O + log_k 9.43 + delta_h -217.41 #kJ/mol +# Enthalpy of formation: -1081.032 kJ/mol + -analytic -28.6586E+0 00E+0 11.35612E+3 00E+0 00E+0 Troilite -FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- - log_k -5.310 #91DAV - delta_h 2.015 #kJ/mol - # Enthalpy of formation: -108.315 #kJ/mol - -analytic -4.95699E+0 0E+0 -1.05251E+2 0E+0 0E+0 +FeS = Fe+2 - H+ + HS- + log_k -3.99 + delta_h -5.685 #kJ/mol +# Enthalpy of formation: -100.910 kJ/mol 20LEM/PAL + -analytic -49.85969E-1 00E+0 29.69482E+1 00E+0 00E+0 Trona -Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O - log_k -11.380 #84HAR/MOL - delta_h 38.960 #kJ/mol - # Enthalpy of formation: -2682.1 #kJ/mol #82VAN - -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 +Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2 CO3-2 + 2 H2O + log_k -11.38 #84HAR/MOL + delta_h 38.96 #kJ/mol +# Enthalpy of formation: -2682.100 kJ/mol 82VAN + -analytic -45.54501E-1 00E+0 -20.35023E+2 00E+0 00E+0 Truscottite -Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O - log_k 77.080 - delta_h -479.088 #kJ/mol - # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 - -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 - -U(HPO4)2:4H2O(s) -U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O - log_k -16.070 #92GRE/FUG - delta_h -4.902 #kJ/mol - # Enthalpy of formation: -4334.819 #kJ/mol - -analytic -1.69288E+1 0E+0 2.56049E+2 0E+0 0E+0 - -U(OH)2(SO4)(cr) -U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O - log_k -3.170 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 - -U(SO4)2(cr) -U(SO4)2 = 1.000U+4 + 2.000SO4-2 - log_k -11.680 - delta_h -100.280 #kJ/mol - # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG - -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 - -U(SO4)2:4H2O(cr) -U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O - log_k -11.720 - delta_h -70.000 #kJ/mol - # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG - -analytic -2.39835E+1 0E+0 3.65635E+3 0E+0 0E+0 - -U(SO4)2:8H2O(cr) -U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O - log_k -12.770 - delta_h -33.920 #kJ/mol - # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG - -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 +Ca7Si12O29(OH)4:H2O = 7 Ca+2 - 14 H+ + 12 H4(SiO4) - 14 H2O + log_k 77.08 + delta_h -479.088 #kJ/mol +# Enthalpy of formation: -16854.620kJ/mol 10BLA/BOU1 + -analytic -68.52615E-1 00E+0 25.02451E+3 00E+0 00E+0 + -Vm 478.73 U(cr) -U = 1.000U+4 + 2.000H2O - 4.000H+ - 1.000O2 - log_k 178.810 - delta_h -1150.726 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic -2.27882E+1 0E+0 6.01065E+4 0E+0 0E+0 +U = U+4 + 4 e- + log_k 92.83 + delta_h -591.2 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic -10.74379E+0 00E+0 30.88053E+3 00E+0 00E+0 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = U+4 - 2 H+ + 2 H2(PO4)- + 4 H2O + log_k -16.07 #92GRE/FUG + delta_h -4.89 #kJ/mol +# Enthalpy of formation: -4334.828 kJ/mol + -analytic -16.92669E+0 00E+0 25.54225E+1 00E+0 00E+0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = U+4 - 2 H+ + SO4-2 + 2 H2O + log_k -3.17 #92GRE/FUG + -analytic -31.7E-1 00E+0 00E+0 00E+0 00E+0 + +U(SO4)2(cr) +U(SO4)2 = U+4 + 2 SO4-2 + log_k -11.68 + delta_h -100.28 #kJ/mol +# Enthalpy of formation: -2309.600 kJ/mol 92GRE/FUG + -analytic -29.2483E+0 00E+0 52.37989E+2 00E+0 00E+0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O + log_k -11.71 + delta_h -70 #kJ/mol +# Enthalpy of formation: -3483.200 kJ/mol 92GRE/FUG + -analytic -23.97347E+0 00E+0 36.56355E+2 00E+0 00E+0 + +U(SO4)2:8H2O(s) +U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O + log_k -12.77 + delta_h -33.92 #kJ/mol +# Enthalpy of formation: -4662.600 kJ/mol 92GRE/FUG + -analytic -18.71253E+0 00E+0 17.71765E+2 00E+0 00E+0 U2O7Ba(cr) -U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O - log_k 21.390 - delta_h -193.090 #kJ/mol - # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG - -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 +U2O7Ba = Ba+2 + 2 UO2+2 - 6 H+ + 3 H2O + log_k 21.39 + delta_h -193.09 #kJ/mol +# Enthalpy of formation: -3237.200 kJ/mol 92GRE/FUG + -analytic -12.43792E+0 00E+0 10.08579E+3 00E+0 00E+0 U2O7Ba2(cr) -U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O - log_k 35.350 - delta_h -237.344 #kJ/mol - # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG - -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 +U2O7Ba2 = 2 Ba+2 + 2 UO2+ - 6 H+ + 3 H2O + log_k 35.35 + delta_h -237.344 #kJ/mol +# Enthalpy of formation: -3740.000 kJ/mol 92GRE/FUG + -analytic -62.30884E-1 00E+0 12.39734E+3 00E+0 00E+0 U2O7Na2(s) -U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O - log_k 22.600 - delta_h -172.370 #kJ/mol - # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG - -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 +U2O7Na2 = 2 Na+ + 2 UO2+2 - 6 H+ + 3 H2O + log_k 22.6 + delta_h -172.37 #kJ/mol +# Enthalpy of formation: -3203.800 kJ/mol 92GRE/FUG + -analytic -75.97928E-1 00E+0 90.03512E+2 00E+0 00E+0 U3As4(s) -U3As4 = 3.000UO2+2 - 3.000H2O + 6.000H+ + 4.000AsO4-3 - 9.500O2 - log_k 730.640 - delta_h -4916.797 #kJ/mol - # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN - -analytic -1.30745E+2 0E+0 2.56822E+5 0E+0 0E+0 +U3As4 = 3 UO2+2 + 44 H+ + 38 e- + 4 AsO4-3 - 22 H2O + log_k -86.09 + delta_h 398.7 #kJ/mol +# Enthalpy of formation: -720.000 kJ/mol 03GUI/FAN + -analytic -16.24076E+0 00E+0 -20.82555E+3 00E+0 00E+0 UAs(s) -UAs = 1.000UO2+2 - 0.500H2O + 1.000H+ + 1.000AsO4-3 - 2.750O2 - log_k 225.935 - delta_h -1496.557 #kJ/mol - # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN - -analytic -3.62501E+1 0E+0 7.81705E+4 0E+0 0E+0 +UAs = UO2+2 + 12 H+ + 11 e- + AsO4-3 - 6 H2O + log_k -10.48 + delta_h 42.14 #kJ/mol +# Enthalpy of formation: -234.300 kJ/mol 03GUI/FAN + -analytic -30.97389E-1 00E+0 -22.01125E+2 00E+0 00E+0 UAs2(s) -UAs2 = 1.000UO2+2 - 2.000H2O + 4.000H+ + 2.000AsO4-3 - 4.000O2 - log_k 278.200 - delta_h -1923.084 #kJ/mol - # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN - -analytic -5.87094E+1 0E+0 1.0045E+5 0E+0 0E+0 +UAs2 = UO2+2 + 20 H+ + 16 e- + 2 AsO4-3 - 10 H2O + log_k -65.68 + delta_h 315.02 #kJ/mol +# Enthalpy of formation: -252.000 kJ/mol 03GUI/FAN + -analytic -10.49087E+0 00E+0 -16.45464E+3 00E+0 00E+0 UO2(CO3)3Mg2:18H2O(s) -UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O - log_k -29.010 - delta_h 40.570 #kJ/mol - # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI - -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 +UO2(CO3)3Mg2:18H2O = 2 Mg+2 + UO2+2 + 3 CO3-2 + 18 H2O + log_k -29.01 + delta_h 40.57 #kJ/mol +# Enthalpy of formation: -9164.200 kJ/mol 99CHE/EWI + -analytic -21.90244E+0 00E+0 -21.19119E+2 00E+0 00E+0 UO2(CO3)3Na4(cr) -UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 - log_k -27.180 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 +UO2(CO3)3Na4 = 4 Na+ + UO2+2 + 3 CO3-2 + log_k -27.18 #03GUI/FAN + -analytic -27.18E+0 00E+0 00E+0 00E+0 00E+0 UO2(HPO4):4H2O(cr) -UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O - log_k -4.640 #92GRE/FUG - delta_h 5.048 #kJ/mol - # Enthalpy of formation: -3469.968 #kJ/mol - -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 +UO2(HPO4):4H2O = UO2+2 - H+ + H2(PO4)- + 4 H2O + log_k -4.64 #92GRE/FUG + delta_h 5.048 #kJ/mol +# Enthalpy of formation: -3469.967 kJ/mol + -analytic -37.55628E-1 00E+0 -26.36754E+1 00E+0 00E+0 UO2(OH)2(beta) -UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O - log_k 4.930 - delta_h -56.860 #kJ/mol - # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG - -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 +UO2(OH)2 = UO2+2 - 2 H+ + 2 H2O + log_k 4.93 + delta_h -56.86 #kJ/mol +# Enthalpy of formation: -1533.800 kJ/mol 92GRE/FUG + -analytic -50.31444E-1 00E+0 29.70005E+2 00E+0 00E+0 UO2(Ox):3H2O(s) -UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O - log_k -8.930 #05HUM/AND - delta_h -5.160 #kJ/mol #05HUM/AND - # Enthalpy of formation: -2701.99 #kJ/mol - -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 +UO2(Ox):3H2O = UO2+2 + Ox-2 + 3 H2O + log_k -8.93 #05HUM/AND + delta_h -5.16 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2701.990 kJ/mol + -analytic -98.33993E-1 00E+0 26.95256E+1 00E+0 00E+0 UO2(SO3)(cr) -UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 - log_k -15.830 - delta_h 6.450 #kJ/mol - # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG - -analytic -1.47E+1 0E+0 -3.36906E+2 0E+0 0E+0 +UO2(SO3) = UO2+2 + SO3-2 + log_k -16.05 + delta_h 10.94 #kJ/mol +# Enthalpy of formation: -1661.000 kJ/mol 92GRE/FUG + -analytic -14.13339E+0 00E+0 -57.1436E+1 00E+0 00E+0 UO2(SO4)(cr) -UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 - log_k 1.890 #92GRE/FUG - delta_h -83.200 #kJ/mol - # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG - -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 +UO2(SO4) = UO2+2 + SO4-2 + log_k 1.89 + delta_h -83.2 #kJ/mol +# Enthalpy of formation: -1845.140 kJ/mol 92GRE/FUG + -analytic -12.68601E+0 00E+0 43.45839E+2 00E+0 00E+0 UO2(SO4):2.5H2O(cr) -UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O - log_k -1.590 - delta_h -35.915 #kJ/mol - # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG - -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 +UO2(SO4):2.5H2O = UO2+2 + SO4-2 + 2.5 H2O + log_k -1.59 + delta_h -35.915 #kJ/mol +# Enthalpy of formation: -2607.000 kJ/mol 92GRE/FUG + -analytic -78.82038E-1 00E+0 18.75971E+2 00E+0 00E+0 UO2(SO4):3.5H2O(cr) -UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O - log_k -1.590 - delta_h -27.145 #kJ/mol - # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG - -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 +UO2(SO4):3.5H2O = UO2+2 + SO4-2 + 3.5 H2O + log_k -1.59 + delta_h -27.145 #kJ/mol +# Enthalpy of formation: -2901.600 kJ/mol 92GRE/FUG + -analytic -63.456E-1 00E+0 14.17882E+2 00E+0 00E+0 UO2(SO4):3H2O(cr) -UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O - log_k -1.500 #92GRE/FUG - delta_h -34.330 #kJ/mol - # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG - -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 +UO2(SO4):3H2O = UO2+2 + SO4-2 + 3 H2O + log_k -1.5 + delta_h -34.33 #kJ/mol +# Enthalpy of formation: -2751.500 kJ/mol 92GRE/FUG + -analytic -75.14358E-1 00E+0 17.93181E+2 00E+0 00E+0 UO2.25(s) -UO2.25 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.125O2 - log_k -11.748 - delta_h -36.377 #kJ/mol - # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG - -analytic -1.81205E+1 0E+0 1.90011E+3 0E+0 0E+0 +UO2.25 = U+4 - 4.5 H+ - 0.5 e- + 2.25 H2O + log_k -1 + delta_h -106.318 #kJ/mol +# Enthalpy of formation: -1128.000 kJ/mol 92GRE/FUG + -analytic -19.62611E+0 00E+0 55.53376E+2 00E+0 00E+0 UO2.34(beta) -UO2.34 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.170O2 - log_k -13.987 - delta_h -22.008 #kJ/mol - # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN - -analytic -1.78422E+1 0E+0 1.14953E+3 0E+0 0E+0 +UO2.34 = U+4 - 4.68 H+ - 0.68 e- + 2.34 H2O + log_k 0.95 + delta_h -119.042 #kJ/mol +# Enthalpy of formation: -1141.000 kJ/mol 03GUI/FAN + -analytic -19.90526E+0 00E+0 62.17997E+2 00E+0 00E+0 UO2.67(s) -UO2.67 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.335O2 - log_k -21.953 - delta_h 25.618 #kJ/mol - # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG - -analytic -1.74652E+1 0E+0 -1.33813E+3 0E+0 0E+0 +UO2.67 = U+4 - 5.34 H+ - 1.34 e- + 2.67 H2O + log_k 7 + delta_h -162.766 #kJ/mol +# Enthalpy of formation: -1191.600 kJ/mol 92GRE/FUG + -analytic -21.51538E+0 00E+0 85.0186E+2 00E+0 00E+0 UO2:2H2O(am) -UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O - log_k 1.500 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 +UO2:2H2O = U+4 - 4 H+ + 4 H2O + log_k 1.5 #20GRE/GAO + -analytic 15E-1 00E+0 00E+0 00E+0 00E+0 UO3(alfa) -UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O - log_k 9.520 - delta_h -92.420 #kJ/mol - # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN - -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 +UO3 = UO2+2 - 2 H+ + H2O + log_k 9.52 + delta_h -92.42 #kJ/mol +# Enthalpy of formation: -1212.410 kJ/mol 03GUI/FAN + -analytic -66.71289E-1 00E+0 48.27433E+2 00E+0 00E+0 UO3(beta) -UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O - log_k 8.300 - delta_h -84.530 #kJ/mol - # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG - -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 +UO3 = UO2+2 - 2 H+ + H2O + log_k 8.3 + delta_h -84.53 #kJ/mol +# Enthalpy of formation: -1220.300 kJ/mol 92GRE/FUG + -analytic -65.0902E-1 00E+0 44.15309E+2 00E+0 00E+0 + +UO3:0.9H2O(s) +UO3:0.9H2O = UO2+2 - 2 H+ + 1.9 H2O + log_k 5 + delta_h -55.777 #kJ/mol +# Enthalpy of formation: -1506.300 kJ/mol 92GRE/FUG + -analytic -47.71711E-1 00E+0 29.13436E+2 00E+0 00E+0 UO3Na(s) -UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O - log_k 8.340 - delta_h -56.397 #kJ/mol - # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG - -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 +UO3Na = Na+ + UO2+ - 2 H+ + H2O + log_k 8.34 + delta_h -56.397 #kJ/mol +# Enthalpy of formation: -1494.900 kJ/mol 92GRE/FUG + -analytic -15.4033E-1 00E+0 29.4582E+2 00E+0 00E+0 UO4Ba(s) -UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 17.640 - delta_h -131.660 #kJ/mol - # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG - -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 +UO4Ba = Ba+2 + UO2+2 - 4 H+ + 2 H2O + log_k 17.64 + delta_h -131.66 #kJ/mol +# Enthalpy of formation: -1993.800 kJ/mol 92GRE/FUG + -analytic -54.25842E-1 00E+0 68.77081E+2 00E+0 00E+0 UO4Ca(cr) -UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 15.930 - delta_h -131.360 #kJ/mol - # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG - -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 +UO4Ca = Ca+2 + UO2+2 - 4 H+ + 2 H2O + log_k 15.93 + delta_h -131.36 #kJ/mol +# Enthalpy of formation: -2002.300 kJ/mol 92GRE/FUG + -analytic -70.83284E-1 00E+0 68.61411E+2 00E+0 00E+0 UO4Li2(s) -UO4Li2 = 2.000Li+ + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 27.940 - delta_h -179.400 #kJ/mol - # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG - -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 +UO4Li2 = UO2+2 - 4 H+ + 2 H2O + 2 Li+ + log_k 27.94 + delta_h -179.4 #kJ/mol +# Enthalpy of formation: -1968.200 kJ/mol 92GRE/FUG + -analytic -34.89531E-1 00E+0 93.70715E+2 00E+0 00E+0 UO4Mg(cr) -UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 23.230 - delta_h -200.360 #kJ/mol - # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG - -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 +UO4Mg = Mg+2 + UO2+2 - 4 H+ + 2 H2O + log_k 23.23 + delta_h -200.36 #kJ/mol +# Enthalpy of formation: -1857.300 kJ/mol 92GRE/FUG + -analytic -11.87157E+0 00E+0 10.46553E+3 00E+0 00E+0 UO4Na2(alfa) -UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 30.030 - delta_h -173.640 #kJ/mol - # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG - -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 +UO4Na2 = 2 Na+ + UO2+2 - 4 H+ + 2 H2O + log_k 30.03 + delta_h -173.64 #kJ/mol +# Enthalpy of formation: -1897.700 kJ/mol 92GRE/FUG + -analytic -39.04222E-2 00E+0 90.69849E+2 00E+0 00E+0 UO4Na3(cr) -UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O - log_k 56.280 - delta_h -293.807 #kJ/mol - # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG - -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 +UO4Na3 = 3 Na+ + UO2+ - 4 H+ + 2 H2O + log_k 56.28 + delta_h -293.807 #kJ/mol +# Enthalpy of formation: -2024.000 kJ/mol 92GRE/FUG + -analytic 48.07223E-1 00E+0 15.34661E+3 00E+0 00E+0 UO4Sr(alfa) -UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 19.160 - delta_h -151.960 #kJ/mol - # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG - -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 +UO4Sr = Sr+2 + UO2+2 - 4 H+ + 2 H2O + log_k 19.16 + delta_h -151.96 #kJ/mol +# Enthalpy of formation: -1989.600 kJ/mol 92GRE/FUG + -analytic -74.62249E-1 00E+0 79.37424E+2 00E+0 00E+0 UO6Ba3(cr) -UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O - log_k 92.700 - delta_h -556.320 #kJ/mol - # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG - -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 - -US2(cr) -US2 = 1.000U+4 - 2.000H+ + 2.000HS- - log_k -2.430 - delta_h -103.400 #kJ/mol - # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG - -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 - -USe2(beta) -USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- - log_k 2.820 - delta_h -135.600 #kJ/mol - # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG - -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 +UO6Ba3 = 3 Ba+2 + UO2+2 - 8 H+ + 4 H2O + log_k 92.7 + delta_h -556.32 #kJ/mol +# Enthalpy of formation: -3210.400 kJ/mol 92GRE/FUG + -analytic -47.6308E-1 00E+0 29.05862E+3 00E+0 00E+0 Uraninite -UO2 = 1.000U+4 - 4.000H+ + 2.000H2O - log_k -4.850 - delta_h -77.860 #kJ/mol - # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG - -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 +UO2 = U+4 - 4 H+ + 2 H2O + log_k -4.85 + delta_h -77.86 #kJ/mol +# Enthalpy of formation: -1085.000 kJ/mol 92GRE/FUG + -analytic -18.49049E+0 00E+0 40.66911E+2 00E+0 00E+0 Uranophane -Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O - log_k 9.420 #92NGU/SIL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 +Ca(UO2)2(SiO3OH)2:5H2O = Ca+2 + 2 UO2+2 - 6 H+ + 2 H4(SiO4) + 5 H2O + log_k 11.52 #20GRE/GAO + -analytic 11.52E+0 00E+0 00E+0 00E+0 00E+0 + +US2(cr) +US2 = U+4 - 2 H+ + 2 HS- + log_k -2.43 + delta_h -103.4 #kJ/mol +# Enthalpy of formation: -520.400 kJ/mol 92GRE/FUG + -analytic -20.5449E+0 00E+0 54.00958E+2 00E+0 00E+0 + +USe2(beta) +USe2 = U+4 - 2 H+ + 2 HSe- + log_k 2.82 + delta_h -135.6 #kJ/mol +# Enthalpy of formation: -427.000 kJ/mol 92GRE/FUG + -analytic -20.9361E+0 00E+0 70.82881E+2 00E+0 00E+0 Vaesite -NiS2 = 1.000Ni+2 + 2.000HS- - 1.000H2O + 0.500O2 - log_k -60.960 - delta_h 320.151 #kJ/mol - # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG - -analytic -4.87203E+0 0E+0 -1.67226E+4 0E+0 0E+0 +NiS2 = Ni+2 - 2 H+ - 2 e- + 2 HS- + log_k -17.97 + delta_h 40.388 #kJ/mol +# Enthalpy of formation: -128.000 kJ/mol 05GAM/BUG + -analytic -10.89433E+0 00E+0 -21.09612E+2 00E+0 00E+0 Valentinite -Sb2O3 = 2.000Sb(OH)3 - 3.000H2O - log_k -8.480 #52GAY/GAR in 76BAE/MES - delta_h 18.500 #kJ/mol - # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI - -analytic -5.23894E+0 0E+0 -9.66321E+2 0E+0 0E+0 +Sb2O3 = 2 Sb(OH)3 - 3 H2O + log_k -8.48 + delta_h 18.474 #kJ/mol +# Enthalpy of formation: -708.770 kJ/mol 62MAH in 03ZOT/SHI + -analytic -52.43494E-1 00E+0 -96.49642E+1 00E+0 00E+0 Vaterite -CaCO3 = 1.000Ca+2 + 1.000CO3-2 - log_k -7.900 - delta_h -14.930 #kJ/mol - # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR - -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 - -Vermiculite-Ca -Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O - log_k 39.550 - delta_h -377.538 #kJ/mol - # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE - -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 - -Vermiculite-K -K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O - log_k 37.440 - delta_h -335.539 #kJ/mol - # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE - -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 - -Vermiculite-Mg -Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O - log_k 38.040 - delta_h -379.808 #kJ/mol - # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE - -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 - -Vermiculite-Na -Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O - log_k 38.390 - delta_h -355.541 #kJ/mol - # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE - -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 +CaCO3 = Ca+2 + CO3-2 + log_k -7.9 + delta_h -14.93 #kJ/mol +# Enthalpy of formation: -1203.300 kJ/mol 87GAR/PAR + -analytic -10.51562E+0 00E+0 77.98482E+1 00E+0 00E+0 Vermiculite_SO -(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 1.438Al+3 + 2.778H4(SiO4) + 0.028Fe+2 + 0.888H2O - 10.888H+ - log_k 45.910 - delta_h -463.877 #kJ/mol - # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA - -analytic -3.53576E+1 0E+0 2.42299E+4 0E+0 0E+0 +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445 Ca+2 + 2.475 Mg+2 + 0.226 Fe+3 + 0.028 Fe+2 + 1.438 Al+3 - 10.888 H+ + 2.778 H4(SiO4) + 0.888 H2O + log_k 45.88 + delta_h -464.124 #kJ/mol +# Enthalpy of formation: -6034.410 kJ/mol 13GAI/BLA + -analytic -35.43103E+0 00E+0 24.24288E+3 00E+0 00E+0 + -Vm 148.36 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.43 Ca+2 + 3 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O + log_k 39.55 + delta_h -377.538 #kJ/mol +# Enthalpy of formation: -6148.060 kJ/mol 15BLA/VIE + -analytic -26.59182E+0 00E+0 19.72018E+3 00E+0 00E+0 + -Vm 149.8 + +Vermiculite-K +K0.86Mg3Si3.14Al0.86O10(OH)2 = 3 Mg+2 + 0.86 K+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O + log_k 37.44 + delta_h -335.539 #kJ/mol +# Enthalpy of formation: -6173.410 kJ/mol 15BLA/VIE + -analytic -21.34391E+0 00E+0 17.52642E+3 00E+0 00E+0 + -Vm 147.56 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.43 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O + log_k 38.04 + delta_h -379.808 #kJ/mol +# Enthalpy of formation: -6113.110 kJ/mol 15BLA/VIE + -analytic -28.49951E+0 00E+0 19.83875E+3 00E+0 00E+0 + -Vm 139.69 + +Vermiculite-Na +Na0.86Mg3Si3.14Al0.86O10(OH)2 = 3 Mg+2 + 0.86 Na+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O + log_k 38.39 + delta_h -355.541 #kJ/mol +# Enthalpy of formation: -6143.260 kJ/mol 15BLA/VIE + -analytic -23.89811E+0 00E+0 18.5712E+3 00E+0 00E+0 + -Vm 145.71 Vivianite -Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O - log_k 3.120 - delta_h -9.561 #kJ/mol - # Enthalpy of formation: -5152.279 #kJ/mol - -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 +Fe3(PO4)2:8H2O = 3 Fe+2 - 4 H+ + 2 H2(PO4)- + 8 H2O + log_k 3.12 #20LEM/PAL + -analytic 31.2E-1 00E+0 00E+0 00E+0 00E+0 Wairakite -CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O - log_k 14.440 - delta_h -246.216 #kJ/mol - # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV - -analytic -2.86951E+1 0E+0 1.28607E+4 0E+0 0E+0 +CaAl2Si4O12:2H2O = Ca+2 + 2 Al+3 - 8 H+ + 4 H4(SiO4) - 2 H2O + log_k 14.42 + delta_h -246.216 #kJ/mol +# Enthalpy of formation: -6646.700 kJ/mol 96KIS/NAV + -analytic -28.71519E+0 00E+0 12.86076E+3 00E+0 00E+0 + -Vm 193.56 Witherite -Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 - log_k -8.560 #86BUS/PLU - delta_h 2.941 #kJ/mol #86BUS/PLU - # Enthalpy of formation: -1212.971 #kJ/mol - -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 +Ba(CO3) = Ba+2 + CO3-2 + log_k -8.56 #86BUS/PLU + delta_h 2.941 #kJ/mol 86BUS/PLU +# Enthalpy of formation: -1212.971 kJ/mol + -analytic -80.44759E-1 00E+0 -15.36191E+1 00E+0 00E+0 Xonotlite -Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O - log_k 91.340 #10BLA/BOU1 - delta_h -573.864 #kJ/mol - # Enthalpy of formation: -10022.15 #kJ/mol #56NEW - -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 +Ca6Si6O17(OH)2 = 6 Ca+2 - 12 H+ + 6 H4(SiO4) - 5 H2O + log_k 91.34 #10BLA/BOU1 + delta_h -573.864 #kJ/mol +# Enthalpy of formation: -10022.150kJ/mol 56NEW + -analytic -91.96657E-1 00E+0 29.975E+3 00E+0 00E+0 + -Vm 256.9 Zeolite_CaP -Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O - log_k 45.150 #09BLA - delta_h -527.736 #kJ/mol - # Enthalpy of formation: -11129.11 #kJ/mol #09BLA - -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 +Ca2Al4Si4O16:9H2O = 2 Ca+2 + 4 Al+3 - 16 H+ + 4 H4(SiO4) + 9 H2O + log_k 45.15 #09BLA + delta_h -527.736 #kJ/mol +# Enthalpy of formation: -11129.110kJ/mol 09BLA + -analytic -47.30538E+0 00E+0 27.56557E+3 00E+0 00E+0 + -Vm 305.7 + +Zn(cr) +Zn = Zn+2 + 2 e- + log_k 25.79 + delta_h -153.39 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -10.82774E-1 00E+0 80.12118E+2 00E+0 00E+0 Zn(SeO4):6H2O(s) -Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O - log_k -1.538 #05OLI/NOL - delta_h -13.330 #kJ/mol - # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL - -analytic -3.87331E+0 0E+0 6.96273E+2 0E+0 0E+0 +Zn(SeO4):6H2O = Zn+2 + SeO4-2 + 6 H2O + log_k -1.54 #05OLI/NOL + delta_h -13.33 #kJ/mol +# Enthalpy of formation: -2458.540 kJ/mol 05OLI/NOL + -analytic -38.75316E-1 00E+0 69.62744E+1 00E+0 00E+0 Zn3(AsO4)2(s) -Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 - log_k -27.450 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 +Zn3(AsO4)2 = 3 Zn+2 + 2 AsO4-3 + log_k -27.45 + -analytic -27.45E+0 00E+0 00E+0 00E+0 00E+0 ZnB2O4(s) -ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O - log_k -10.190 #91BAL/NOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 - -Zr(HPO4)2(alfa) -Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 - log_k -32.270 - delta_h -47.500 #kJ/mol - # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR - -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 - -Zr(HPO4)2:H2O(cr) -Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O - log_k -27.080 #05BRO/CUR - delta_h -33.430 #kJ/mol - # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR - -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 - -Zr(OH)4(am,aged) -Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O - log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 - -Zr(OH)4(am,fresh) -Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O - log_k -3.240 #05BRO/CUR - delta_h -89.620 #kJ/mol - # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR - -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 - -Zr(SO4)2(cr) -Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 - log_k 1.240 - delta_h -181.980 #kJ/mol - # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR - -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 - -Zr(SO4)2:4H2O(s) -Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O - log_k -7.650 - delta_h -99.600 #kJ/mol - # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR - -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 +ZnB2O4 = Zn+2 + 2 B(OH)4- - 4 H2O + log_k -10.19 #91BAL/NOR + -analytic -10.19E+0 00E+0 00E+0 00E+0 00E+0 Zr(cr) -Zr = 1.000Zr+4 + 2.000H2O - 4.000H+ - 1.000O2 - log_k 178.570 - delta_h -1168.026 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR - -analytic -2.60591E+1 0E+0 6.10102E+4 0E+0 0E+0 +Zr = 4 e- + Zr+4 + log_k 92.59 + delta_h -608.5 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 05BRO/CUR + -analytic -14.01462E+0 00E+0 31.78417E+3 00E+0 00E+0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = -2 H+ + 2 H2(PO4)- + Zr+4 + log_k -32.27 + delta_h -47.5 #kJ/mol +# Enthalpy of formation: -3166.200 kJ/mol 05BRO/CUR + -analytic -40.59164E+0 00E+0 24.81098E+2 00E+0 00E+0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = -2 H+ + 2 H2(PO4)- + Zr+4 + H2O + log_k -27.08 #05BRO/CUR + delta_h -33.43 #kJ/mol +# Enthalpy of formation: -3466.100 kJ/mol 05BRO/CUR + -analytic -32.93668E+0 00E+0 17.46171E+2 00E+0 00E+0 + +Zr(OH)4(am,aged) +Zr(OH)4 = -4 H+ + Zr+4 + 4 H2O + log_k -5.55 #Recalculated from 04EKB/KAL in 05BRO/CUR + -analytic -55.5E-1 00E+0 00E+0 00E+0 00E+0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = -4 H+ + Zr+4 + 4 H2O + log_k -3.24 #05BRO/CUR + delta_h -89.62 #kJ/mol +# Enthalpy of formation: -1662.200 kJ/mol 05BRO/CUR + -analytic -18.94075E+0 00E+0 46.81179E+2 00E+0 00E+0 + +Zr(SO4)2(cr) +Zr(SO4)2 = 2 SO4-2 + Zr+4 + log_k 1.24 + delta_h -181.98 #kJ/mol +# Enthalpy of formation: -2245.200 kJ/mol 05BRO/CUR + -analytic -30.64153E+0 00E+0 95.05477E+2 00E+0 00E+0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = 2 SO4-2 + Zr+4 + 4 H2O + log_k -7.65 + delta_h -99.6 #kJ/mol +# Enthalpy of formation: -3470.900 kJ/mol 05BRO/CUR + -analytic -25.09917E+0 00E+0 52.0247E+2 00E+0 00E+0 ZrBr4(cr) -ZrBr4 = 4.000Br- + 1.000Zr+4 - log_k 38.520 - delta_h -334.640 #kJ/mol - # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR - -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 +ZrBr4 = 4 Br- + Zr+4 + log_k 38.52 + delta_h -334.64 #kJ/mol +# Enthalpy of formation: -759.500 kJ/mol 05BRO/CUR + -analytic -20.10641E+0 00E+0 17.47946E+3 00E+0 00E+0 ZrCl(s) -ZrCl = 1.000Cl- + 1.000Zr+4 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 133.725 - delta_h -904.025 #kJ/mol - # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR - -analytic -2.46531E+1 0E+0 4.72204E+4 0E+0 0E+0 +ZrCl = 3 e- + Cl- + Zr+4 + log_k 69.24 + delta_h -484.38 #kJ/mol +# Enthalpy of formation: -291.200 kJ/mol 05BRO/CUR + -analytic -15.61973E+0 00E+0 25.30093E+3 00E+0 00E+0 ZrCl2(s) -ZrCl2 = 2.000Cl- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 94.640 - delta_h -679.623 #kJ/mol - # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR - -analytic -2.44247E+1 0E+0 3.54991E+4 0E+0 0E+0 +ZrCl2 = 2 e- + 2 Cl- + Zr+4 + log_k 51.65 + delta_h -399.86 #kJ/mol +# Enthalpy of formation: -542.800 kJ/mol 05BRO/CUR + -analytic -18.40246E+0 00E+0 20.88614E+3 00E+0 00E+0 ZrCl3(s) -ZrCl3 = 3.000Cl- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 - log_k 62.215 - delta_h -489.522 #kJ/mol - # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR - -analytic -2.35454E+1 0E+0 2.55695E+4 0E+0 0E+0 +ZrCl3 = e- + 3 Cl- + Zr+4 + log_k 40.72 + delta_h -349.64 #kJ/mol +# Enthalpy of formation: -760.100 kJ/mol 05BRO/CUR + -analytic -20.5343E+0 00E+0 18.26297E+3 00E+0 00E+0 ZrCl4(s) -ZrCl4 = 4.000Cl- + 1.000Zr+4 - log_k 28.600 - delta_h -296.020 #kJ/mol - # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR - -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 +ZrCl4 = 4 Cl- + Zr+4 + log_k 28.6 + delta_h -296.02 #kJ/mol +# Enthalpy of formation: -980.800 kJ/mol 05BRO/CUR + -analytic -23.26048E+0 00E+0 15.4622E+3 00E+0 00E+0 ZrF2(s) -ZrF2 = 2.000F- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 75.600 - delta_h -602.963 #kJ/mol - # Enthalpy of formation: -956 #kJ/mol #97VIS/COR - -analytic -3.00344E+1 0E+0 3.14949E+4 0E+0 0E+0 +ZrF2 = 2 e- + 2 F- + Zr+4 + log_k 32.61 + delta_h -323.2 #kJ/mol +# Enthalpy of formation: -956.000 kJ/mol 97VIS/COR + -analytic -24.01221E+0 00E+0 16.88191E+3 00E+0 00E+0 ZrF3(s) -ZrF3 = 3.000F- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 - log_k 24.295 - delta_h -321.432 #kJ/mol - # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR - -analytic -3.20173E+1 0E+0 1.67895E+4 0E+0 0E+0 +ZrF3 = e- + 3 F- + Zr+4 + log_k 2.8 + delta_h -181.55 #kJ/mol +# Enthalpy of formation: -1433.000 kJ/mol 97VIS/COR + -analytic -29.00619E+0 00E+0 94.83017E+2 00E+0 00E+0 ZrF4(beta) -ZrF4 = 4.000F- + 1.000Zr+4 - log_k -27.250 - delta_h -38.600 #kJ/mol - # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR - -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 +ZrF4 = 4 F- + Zr+4 + log_k -27.25 + delta_h -38.6 #kJ/mol +# Enthalpy of formation: -1911.300 kJ/mol 05BRO/CUR + -analytic -34.01243E+0 00E+0 20.16218E+2 00E+0 00E+0 ZrI4(cr) -ZrI4 = 4.000I- + 1.000Zr+4 - log_k 44.590 - delta_h -346.720 #kJ/mol - # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR - -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 +ZrI4 = 4 I- + Zr+4 + log_k 44.59 + delta_h -346.72 #kJ/mol +# Enthalpy of formation: -488.900 kJ/mol 05BRO/CUR + -analytic -16.15274E+0 00E+0 18.11045E+3 00E+0 00E+0 ZrO2(cr) -ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O - log_k -7.000 - delta_h -79.560 #kJ/mol - # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR - -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 +ZrO2 = -4 H+ + Zr+4 + 2 H2O + log_k -7 + delta_h -79.56 #kJ/mol +# Enthalpy of formation: -1100.600 kJ/mol 05BRO/CUR + -analytic -20.93831E+0 00E+0 41.55708E+2 00E+0 00E+0 ZrSiO4(s) -ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 - log_k -14.360 - delta_h -35.494 #kJ/mol - # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR - -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 - -illite-FeIII -K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O - log_k 12.370 - delta_h -262.282 #kJ/mol - # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE - -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 - - +ZrSiO4 = -4 H+ + H4(SiO4) + Zr+4 + log_k -14.36 + delta_h -35.494 #kJ/mol +# Enthalpy of formation: -2034.200 kJ/mol 05BRO/CUR + -analytic -20.57828E+0 00E+0 18.53981E+2 00E+0 00E+0 # PMATCH GASES CH4(g) -CH4 = 2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 - log_k 130.910 - delta_h -861.919 #kJ/mol - # Enthalpy of formation: -74.873 #kJ/mol #98CHA - -analytic -2.00915E+1 0E+0 4.50211E+4 0E+0 0E+0 - -CO(g) -CO = 2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 - log_k 28.350 - delta_h -272.803 #kJ/mol - # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG - -analytic -1.9443E+1 0E+0 1.42495E+4 0E+0 0E+0 - -CO2(g) -CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O - log_k -18.150 - delta_h 4.110 #kJ/mol - # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG - -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 +CH4 = 10 H+ + 8 e- + CO3-2 - 3 H2O + log_k -41.05 + delta_h 257.133 #kJ/mol +# Enthalpy of formation: -74.873 kJ/mol 98CHA + -analytic 39.97768E-1 00E+0 -13.43099E+3 00E+0 00E+0 Cl2(g) -Cl2 = 2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 - log_k 2.990 - delta_h -54.397 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -6.53993E+0 0E+0 2.84135E+3 0E+0 0E+0 +Cl2 = -2 e- + 2 Cl- + log_k 45.98 + delta_h -334.16 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -12.56232E+0 00E+0 17.45439E+3 00E+0 00E+0 + +CO(g) +CO = 4 H+ + 2 e- + CO3-2 - 2 H2O + log_k -14.64 + delta_h 6.96 #kJ/mol +# Enthalpy of formation: -110.530 kJ/mol 89COX/WAG + -analytic -13.42066E+0 00E+0 -36.35461E+1 00E+0 00E+0 + +CO2(g) +CO2 = 2 H+ + CO3-2 - H2O + log_k -18.15 + delta_h 4.11 #kJ/mol +# Enthalpy of formation: -393.510 kJ/mol 89COX/WAG + -analytic -17.42996E+0 00E+0 -21.46803E+1 00E+0 00E+0 + +F2(g) +F2 = -2 e- + 2 F- + log_k 98.64 + delta_h -670.7 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -18.8616E+0 00E+0 35.0331E+3 00E+0 00E+0 H2(g) -H2 = 1.000H2O - 0.500O2 - log_k 42.990 - delta_h -279.763 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -6.0223E+0 0E+0 1.4613E+4 0E+0 0E+0 +H2 = 2 H+ + 2 e- + log_k 0 + delta_h 0 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 H2O(g) -H2O = 1.000H2O - log_k 1.500 - delta_h -44.004 #kJ/mol - # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG - -analytic -6.20916E+0 0E+0 2.29849E+3 0E+0 0E+0 +H2O = 2 H+ + 2 e- + 0.5 O2 + log_k -41.5 + delta_h 235.759 #kJ/mol +# Enthalpy of formation: -241.826 kJ/mol 89COX/WAG + -analytic -19.67962E-2 00E+0 -12.31455E+3 00E+0 00E+0 H2S(g) -H2S = 1.000H+ + 1.000HS- - log_k -8.000 - delta_h 4.300 #kJ/mol - # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG - -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 +H2S = H+ + HS- + log_k -8 + delta_h 4.3 #kJ/mol +# Enthalpy of formation: -20.600 kJ/mol 89COX/WAG + -analytic -72.46672E-1 00E+0 -22.46046E+1 00E+0 00E+0 HCl(g) -HCl = 1.000H+ + 1.000Cl- - log_k 6.290 - delta_h -74.770 #kJ/mol - # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG - -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 +HCl = H+ + Cl- + log_k 6.29 + delta_h -74.77 #kJ/mol +# Enthalpy of formation: -92.310 kJ/mol 89COX/WAG + -analytic -68.09142E-1 00E+0 39.05509E+2 00E+0 00E+0 + +Hg(CH3)2(g) +Hg(CH3)2 = -2 H+ + 2 CH4 + Hg+2 + log_k -8.82 #18BLA/BUR + -analytic -88.2E-1 00E+0 00E+0 00E+0 00E+0 + +N2(g) +N2 = 12 H+ + 10 e- + 2 NO3- - 6 H2O + log_k -210.45 + delta_h 1301.28 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 17.52447E+0 00E+0 -67.97059E+3 00E+0 00E+0 O2(g) -O2 = 1.000O2 - log_k -2.900 - delta_h -12.134 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 +O2 = O2 + log_k -2.9 + delta_h -12.134 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -50.25786E-1 00E+0 63.3803E+1 00E+0 00E+0 SO2(g) -SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O - log_k -8.940 - delta_h -48.420 #kJ/mol - # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG - -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 +SO2 = 2 H+ + SO3-2 - H2O + log_k -8.94 + delta_h -48.42 #kJ/mol +# Enthalpy of formation: -296.810 kJ/mol 89COX/WAG + -analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0 diff --git a/database/wateq4f.dat b/database/wateq4f.dat index 8461c4bb..3e69cd86 100644 --- a/database/wateq4f.dat +++ b/database/wateq4f.dat @@ -1,1397 +1,1401 @@ -# $Id$ +# File 1 = C:\GitPrograms\phreeqc3-1\database\wateq4f.dat, 15/03/2024 15:31, 4032 lines, 106804 bytes, md5=b01313c8049bbc106fe5ce9b15afa3e2 +# Created 17 May 2024 14:30:45 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "wateq4f.dat" + +# $Id$ # Revised arsenic data from Archer and Nordstrom (2002) SOLUTION_MASTER_SPECIES -Ag Ag+ 0.0 107.868 107.868 -Al Al+3 0.0 26.9815 26.9815 -Alkalinity CO3-2 1.0 50.05 50.05 -As H3AsO4 -1.0 74.9216 74.9216 -As(+3) H3AsO3 0.0 74.9216 74.9216 -As(+5) H3AsO4 -1.0 74.9216 -B H3BO3 0.0 10.81 10.81 -Ba Ba+2 0.0 137.34 137.34 -Br Br- 0.0 79.904 79.904 -C CO3-2 2.0 61.0173 12.0111 -C(+4) CO3-2 2.0 61.0173 -C(-4) CH4 0.0 16.042 -Ca Ca+2 0.0 40.08 40.08 -Cd Cd+2 0.0 112.4 112.4 -Cl Cl- 0.0 35.453 35.453 -Cs Cs+ 0.0 132.905 132.905 -Cu Cu+2 0.0 63.546 63.546 -Cu(+1) Cu+1 0.0 63.546 -Cu(+2) Cu+2 0.0 63.546 -E e- 0.0 0.0 0.0 -F F- 0.0 18.9984 18.9984 -Fe Fe+2 0.0 55.847 55.847 -Fe(+2) Fe+2 0.0 55.847 -Fe(+3) Fe+3 -2.0 55.847 -Fulvate Fulvate-2 0.0 650. 650. -H H+ -1. 1.008 1.008 -H(0) H2 0.0 1.008 -H(1) H+ -1. 1.008 -Humate Humate-2 0.0 2000. 2000. -I I- 0.0 126.9044 126.9044 -K K+ 0.0 39.102 39.102 -Li Li+ 0.0 6.939 6.939 -Mg Mg+2 0.0 24.312 24.312 -Mn Mn+2 0.0 54.938 54.938 -Mn(2) Mn+2 0.0 54.938 -Mn(3) Mn+3 0.0 54.938 -Mn(6) MnO4-2 0.0 54.938 -Mn(7) MnO4- 0.0 54.938 -N NO3- 0.0 14.0067 14.0067 -N(-3) NH4+ 0.0 14.0067 -N(0) N2 0.0 14.0067 -N(+3) NO2- 0.0 14.0067 -N(+5) NO3- 0.0 14.0067 -Na Na+ 0.0 22.9898 22.9898 -Ni Ni+2 0.0 58.71 58.71 -O H2O 0.0 16.00 16.00 -O(-2) H2O 0.0 18.016 -O(0) O2 0.0 16.00 -P PO4-3 2.0 30.9738 30.9738 -Pb Pb+2 0.0 207.19 207.19 -Rb Rb+ 0.0 85.47 85.47 -S SO4-2 0.0 96.0616 32.064 -S(-2) H2S 0.0 32.064 -S(6) SO4-2 0.0 96.0616 -Se SeO4-2 0.0 78.96 78.96 -Se(-2) HSe- 0.0 78.96 -Se(4) SeO3-2 0.0 78.96 -Se(6) SeO4-2 0.0 78.96 -Si H4SiO4 0.0 60.0843 28.0843 -Sr Sr+2 0.0 87.62 87.62 -Zn Zn+2 0.0 65.37 65.37 -U UO2+2 0.0 238.0290 238.0290 -U(3) U+3 0.0 238.0290 238.0290 -U(4) U+4 0.0 238.0290 238.0290 -U(5) UO2+ 0.0 238.0290 238.0290 -U(6) UO2+2 0.0 238.0290 238.0290 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +Alkalinity CO3-2 1 50.05 50.05 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 +C(-4) CH4 0 16.042 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.4 112.4 +Cl Cl- 0 35.453 35.453 +Cs Cs+ 0 132.905 132.905 +Cu Cu+2 0 63.546 63.546 +Cu(+1) Cu+1 0 63.546 +Cu(+2) Cu+2 0 63.546 +E e- 1 0 0 +F F- 0 18.9984 18.9984 +Fe Fe+2 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Fulvate Fulvate-2 0 650 650 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +Humate Humate-2 0 2000 2000 +I I- 0 126.9044 126.9044 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+2 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 +N(0) N2 0 14.0067 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +O H2O 0 16 16 +O(-2) H2O 0 18.016 +O(0) O2 0 16 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.47 85.47 +S SO4-2 0 96.0616 32.064 +S(-2) H2S 0 32.064 +S(6) SO4-2 0 96.0616 +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 60.0843 28.0843 +Sr Sr+2 0 87.62 87.62 +Zn Zn+2 0 65.37 65.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 238.029 +U(4) U+4 0 238.029 238.029 +U(5) UO2+ 0 238.029 238.029 +U(6) UO2+2 0 238.029 238.029 SOLUTION_SPECIES #H+ primary master species H+ = H+ - log_k 0.0 - -gamma 9.0 0.0 + log_k 0 + -gamma 9 0 #e- primary master species e- = e- - log_k 0.0 + log_k 0 #H2O primary master species H2O = H2O - log_k 0.0 + log_k 0 #Ag+ primary master species Ag+ = Ag+ - log_k 0.0 + log_k 0 #Al+3 primary master species Al+3 = Al+3 - log_k 0.0 - -gamma 9.0 0.0 + log_k 0 + -gamma 9 0 #H3AsO4 primary master species H3AsO4 = H3AsO4 - log_k 0.0 + log_k 0 #H3BO3 primary master species H3BO3 = H3BO3 - log_k 0.0 + log_k 0 #Ba+2 primary master species Ba+2 = Ba+2 - log_k 0.0 - -gamma 5.0 0.0 + log_k 0 + -gamma 5 0 #Br- primary master species Br- = Br- - log_k 0.0 + log_k 0 #CO3-2 primary master species CO3-2 = CO3-2 - log_k 0.0 - -gamma 5.4 0.0 + log_k 0 + -gamma 5.4 0 #Ca+2 primary master species Ca+2 = Ca+2 - log_k 0.0 - -gamma 5.0 0.165 + log_k 0 + -gamma 5 0.165 #Cd+2 primary master species Cd+2 = Cd+2 - log_k 0.0 + log_k 0 #Cl- primary master species Cl- = Cl- - log_k 0.0 - -gamma 3.5 0.015 + log_k 0 + -gamma 3.5 0.015 #Cs+ primary master species Cs+ = Cs+ - log_k 0.0 + log_k 0 #Cu+2 primary master species Cu+2 = Cu+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #F- primary master species F- = F- - log_k 0.0 - -gamma 3.5 0.0 + log_k 0 + -gamma 3.5 0 #Fe+2 primary master species Fe+2 = Fe+2 - log_k 0.0 - -gamma 6.0 0.0 - + log_k 0 + -gamma 6 0 + #Fulvate-2 primary master species Fulvate-2 = Fulvate-2 - log_k 0.0 + log_k 0 #Humate-2 primary master species Humate-2 = Humate-2 - log_k 0.0 + log_k 0 #I- primary master species I- = I- - log_k 0.0 + log_k 0 #K+ primary master species K+ = K+ - log_k 0.0 - -gamma 3.5 0.015 + log_k 0 + -gamma 3.5 0.015 #Li+ primary master species Li+ = Li+ - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #Mg+2 primary master species Mg+2 = Mg+2 - log_k 0.0 - -gamma 5.5 0.200 + log_k 0 + -gamma 5.5 0.2 #Mn+2 primary master species Mn+2 = Mn+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #NO3- primary master species NO3- = NO3- - log_k 0.0 - -gamma 3.0 0.0 + log_k 0 + -gamma 3 0 #Na+ primary master species Na+ = Na+ - log_k 0.0 - -gamma 4.0 0.075 + log_k 0 + -gamma 4 0.075 #Ni+2 primary master species Ni+2 = Ni+2 - log_k 0.0 + log_k 0 #PO4-3 primary master species PO4-3 = PO4-3 - log_k 0.0 - -gamma 5.0 0.0 + log_k 0 + -gamma 5 0 #Pb+2 primary master species Pb+2 = Pb+2 - log_k 0.0 + log_k 0 #Rb+ primary master species Rb+ = Rb+ - log_k 0.0 + log_k 0 #SO4-2 primary master species SO4-2 = SO4-2 - log_k 0.0 - -gamma 5.0 -0.040 + log_k 0 + -gamma 5 -0.04 #SeO4-2 primary master species SeO4-2 = SeO4-2 - log_k 0.0 + log_k 0 #H4SiO4 primary master species H4SiO4 = H4SiO4 - log_k 0.0 + log_k 0 #Sr+2 primary master species Sr+2 = Sr+2 - log_k 0.0 - -gamma 5.26 0.121 + log_k 0 + -gamma 5.26 0.121 #UO2+2 primary master species UO2+2 = UO2+2 - log_k 0.0 + log_k 0 #Zn+2 primary master species Zn+2 = Zn+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #Fe+3 secondary master species 0 - Fe+2 = Fe+3 + e- - log_k -13.020 - delta_h 9.680 kcal - -gamma 9.0 0.0 + Fe+2 = Fe+3 + e- + log_k -13.02 + delta_h 9.68 kcal + -gamma 9 0 #FeOH+2 1 - Fe+3 + H2O = FeOH+2 + H+ - log_k -2.19 + Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 delta_h 10.4 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeOH+ 2 - Fe+2 + H2O = FeOH+ + H+ - log_k -9.5 + Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 delta_h 13.2 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Fe(OH)3- 3 - Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -31.0 + Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + log_k -31 delta_h 30.3 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeSO4+ 4 - Fe+3 + SO4-2 = FeSO4+ - log_k 4.04 + Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 delta_h 3.91 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeCl+2 5 - Fe+3 + Cl- = FeCl+2 - log_k 1.48 + Fe+3 + Cl- = FeCl+2 + log_k 1.48 delta_h 5.6 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeCl2+ 6 - Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 + Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 #FeCl3 7 - Fe+3 + 3Cl- = FeCl3 - log_k 1.13 + Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 #FeSO4 8 - Fe+2 + SO4-2 = FeSO4 - log_k 2.25 + Fe+2 + SO4-2 = FeSO4 + log_k 2.25 delta_h 3.23 kcal #H3SiO4- 13 - H4SiO4 = H3SiO4- + H+ - log_k -9.83 + H4SiO4 = H3SiO4- + H+ + log_k -9.83 delta_h 6.12 kcal - -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4.0 0.0 + -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 #H2SiO4-2 14 - H4SiO4 = H2SiO4-2 + 2H+ - log_k -23.0 + H4SiO4 = H2SiO4-2 + 2 H+ + log_k -23 delta_h 17.6 kcal - -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669.0 - -gamma 5.4 0.0 + -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 #HPO4-2 15 H+ + PO4-3 = HPO4-2 - log_k 12.346 + log_k 12.346 delta_h -3.53 kcal - -gamma 5.0 0.0 + -gamma 5 0 #H2PO4- 16 - 2H+ + PO4-3 = H2PO4- - log_k 19.553 + 2 H+ + PO4-3 = H2PO4- + log_k 19.553 delta_h -4.52 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgF+ 22 - Mg+2 + F- = MgF+ - log_k 1.82 + Mg+2 + F- = MgF+ + log_k 1.82 delta_h 3.2 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #CaSO4 23 - Ca+2 + SO4-2 = CaSO4 - log_k 2.3 + Ca+2 + SO4-2 = CaSO4 + log_k 2.3 delta_h 1.65 kcal #MgOH+ 24 - Mg+2 + H2O = MgOH+ + H+ - log_k -11.44 + Mg+2 + H2O = MgOH+ + H+ + log_k -11.44 delta_h 15.952 kcal - -gamma 6.5 0.0 + -gamma 6.5 0 #H3BO3 25 H3BO3 = H2BO3- + H+ - log_k -9.24 + log_k -9.24 delta_h 3.224 kcal # -analytical 24.3919 0.012078 -1343.9 -13.2258 - -gamma 2.5 0.0 + -gamma 2.5 0 #NH3 26 - NH4+ = NH3 + H+ - log_k -9.252 + NH4+ = NH3 + H+ + log_k -9.252 delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -gamma 2.5 0.0 + -analytic 0.6322 -0.001225 -2835.76 + -gamma 2.5 0 #NaHPO4- 30 Na+ + HPO4-2 = NaHPO4- - log_k 0.29 - -gamma 5.4 0.0 + log_k 0.29 + -gamma 5.4 0 #KHPO4- 32 K+ + HPO4-2 = KHPO4- - log_k 0.29 - -gamma 5.4 0.0 + log_k 0.29 + -gamma 5.4 0 #MgHPO4 33 - Mg+2 + HPO4-2 = MgHPO4 - log_k 2.87 + Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 delta_h 3.3 kcal #CaHPO4 34 - Ca+2 + HPO4-2 = CaHPO4 - log_k 2.739 + Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 delta_h 3.3 kcal #CH4 secondary master species CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - log_k 41.071 - delta_h -61.039 kcal + log_k 41.071 + delta_h -61.039 kcal #H2CO3 35 -# HCO3- + H+ = H2CO3 +# HCO3- + H+ = H2CO3 # log_k 6.351 # delta_h -2.247 kcal # -analytical 356.3094 0.06091960 -21834.37 -126.8339 1684915.0 #CO2 could be used instead of H2CO3 CO3-2 + 2 H+ = CO2 + H2O - log_k 16.681 + log_k 16.681 delta_h -5.738 kcal - -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 #HCO3- 68 - H+ + CO3-2 = HCO3- - log_k 10.329 + H+ + CO3-2 = HCO3- + log_k 10.329 delta_h -3.561 kcal - -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0.0 + -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 #NaCO3- 69 - Na+ + CO3-2 = NaCO3- - log_k 1.27 + Na+ + CO3-2 = NaCO3- + log_k 1.27 delta_h 8.91 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #NaHCO3 70 - Na+ + HCO3- = NaHCO3 - log_k -0.25 + Na+ + HCO3- = NaHCO3 + log_k -0.25 #NaSO4- 71 Na+ + SO4-2 = NaSO4- - log_k 0.7 + log_k 0.7 delta_h 1.12 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #KSO4- 72 K+ + SO4-2 = KSO4- - log_k 0.85 + log_k 0.85 delta_h 2.25 kcal - -analytical 3.106 0.0 -673.6 - -gamma 5.4 0.0 + -analytical 3.106 0 -673.6 + -gamma 5.4 0 #MgCO3 73 - Mg+2 + CO3-2 = MgCO3 - log_k 2.98 + Mg+2 + CO3-2 = MgCO3 + log_k 2.98 delta_h 2.713 kcal - -analytical 0.9910 0.00667 + -analytical 0.991 0.00667 #MgHCO3+ 74 Mg+2 + HCO3- = MgHCO3+ - log_k 1.07 + log_k 1.07 delta_h 0.79 kcal - -analytical -59.215 0.0 2537.455 20.92298 0.0 - -gamma 4.0 0.0 + -analytical -59.215 0 2537.455 20.92298 0 + -gamma 4 0 #MgSO4 75 - Mg+2 + SO4-2 = MgSO4 - log_k 2.37 + Mg+2 + SO4-2 = MgSO4 + log_k 2.37 delta_h 4.55 kcal #CaOH+ 76 - Ca+2 + H2O = CaOH+ + H+ - log_k -12.78 - -gamma 6.0 0.0 + Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 + -gamma 6 0 #CaHCO3+ 77 Ca+2 + HCO3- = CaHCO3+ - log_k 1.106 + log_k 1.106 delta_h 2.69 kcal - -analytical 1209.12 0.31294 -34765.05 -478.782 0.0 - -gamma 6.0 0.0 + -analytical 1209.12 0.31294 -34765.05 -478.782 0 + -gamma 6 0 #CaCO3 78 - Ca+2 + CO3-2 = CaCO3 - log_k 3.224 + Ca+2 + CO3-2 = CaCO3 + log_k 3.224 delta_h 3.545 kcal - -analytical -1228.732 -0.299444 35512.75 485.818 0.0 + -analytical -1228.732 -0.299444 35512.75 485.818 0 #SrHCO3+ 79 - Sr+2 + HCO3- = SrHCO3+ - log_k 1.18 + Sr+2 + HCO3- = SrHCO3+ + log_k 1.18 delta_h 6.05 kcal - -analytical -3.248 0.014867 0.0 0.0 0.0 - -gamma 5.4 0.0 + -analytical -3.248 0.014867 0 0 0 + -gamma 5.4 0 #AlOH+2 80 - Al+3 + H2O = AlOH+2 + H+ - log_k -5.0 + Al+3 + H2O = AlOH+2 + H+ + log_k -5 delta_h 11.49 kcal - -analytical -38.253 0.0 -656.27 14.327 0.0 - -gamma 5.4 0.0 + -analytical -38.253 0 -656.27 14.327 0 + -gamma 5.4 0 #Al(OH)2+ 81 - Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.1 + Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.1 delta_h 26.9 kcal - -analytical 88.5 0.0 -9391.6 -27.121 0.0 - -gamma 5.4 0.0 + -analytical 88.5 0 -9391.6 -27.121 0 + -gamma 5.4 0 #Al(OH)3 336 - Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16.9 + Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16.9 delta_h 39.89 kcal - -analytical 226.374 0.0 -18247.8 -73.597 0.0 + -analytical 226.374 0 -18247.8 -73.597 0 #Al(OH)4- 82 - Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -22.7 + Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -22.7 delta_h 42.3 kcal - -analytical 51.578 0.0 -11168.9 -14.865 0.0 - -gamma 4.5 0.0 + -analytical 51.578 0 -11168.9 -14.865 0 + -gamma 4.5 0 #AlF+2 83 - Al+3 + F- = AlF+2 - log_k 7.0 + Al+3 + F- = AlF+2 + log_k 7 delta_h 1.06 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #AlF2+ 84 - Al+3 + 2F- = AlF2+ - log_k 12.7 + Al+3 + 2 F- = AlF2+ + log_k 12.7 delta_h 1.98 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #AlF3 85 - Al+3 + 3F- = AlF3 - log_k 16.8 + Al+3 + 3 F- = AlF3 + log_k 16.8 delta_h 2.16 kcal #AlF4- 86 - Al+3 + 4F- = AlF4- - log_k 19.4 + Al+3 + 4 F- = AlF4- + log_k 19.4 delta_h 2.2 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #AlSO4+ 87 Al+3 + SO4-2 = AlSO4+ - log_k 3.5 + log_k 3.5 delta_h 2.29 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #Al(SO4)2- 88 - Al+3 + 2SO4-2 = Al(SO4)2- - log_k 5.0 + Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 5 delta_h 3.11 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #HSO4- 89 - H+ + SO4-2 = HSO4- - log_k 1.988 + H+ + SO4-2 = HSO4- + log_k 1.988 delta_h 3.85 kcal - -analytical -56.889 0.006473 2307.9 19.8858 0.0 - -gamma 4.5 0.0 + -analytical -56.889 0.006473 2307.9 19.8858 0 + -gamma 4.5 0 #H2S secondary master species 90 - SO4-2 + 10H+ + 8e- = H2S + 4H2O - log_k 40.644 + SO4-2 + 10 H+ + 8 e- = H2S + 4 H2O + log_k 40.644 delta_h -65.44 kcal #HS- 91 - H2S = HS- + H+ - log_k -6.994 + H2S = HS- + H+ + log_k -6.994 delta_h 5.3 kcal - -analytical 11.17 -0.02386 -3279.0 - -gamma 3.5 0.0 + -analytical 11.17 -0.02386 -3279 + -gamma 3.5 0 #S-2 92 - HS- = S-2 + H+ - log_k -12.918 + HS- = S-2 + H+ + log_k -12.918 delta_h 12.1 kcal - -gamma 5.0 0.0 + -gamma 5 0 #oxy 93 -# 0.5H2O = 0.25O2 + H+ + e- +# 0.5H2O = 0.25O2 + H+ + e- # log_k -20.780 # delta_h 34.157000 kcal #O2 secondary master species - 2H2O = O2 + 4H+ + 4e- - log_k -86.08 + 2 H2O = O2 + 4 H+ + 4 e- + log_k -86.08 delta_h 134.79 kcal #H2 secondary master species 2 H+ + 2 e- = H2 - log_k -3.15 + log_k -3.15 delta_h -1.759 kcal #Fe(OH)2+ 102 - Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -5.67 + Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -5.67 delta_h 17.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #Fe(OH)3 103 - Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -12.56 + Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -12.56 delta_h 24.8 kcal #Fe(OH)4- 104 - Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.6 + Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.6 delta_h 31.9 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #Fe(OH)2 105 - Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.57 + Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + log_k -20.57 delta_h 28.565 kcal #FeH2PO4+ 120 - Fe+2 + H2PO4- = FeH2PO4+ - log_k 2.7 - -gamma 5.4 0.0 + Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + -gamma 5.4 0 #CaPO4- 121 Ca+2 + PO4-3 = CaPO4- - log_k 6.459 + log_k 6.459 delta_h 3.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #CaH2PO4+ 122 Ca+2 + H2PO4- = CaH2PO4+ - log_k 1.408 + log_k 1.408 delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgPO4- 123 Mg+2 + PO4-3 = MgPO4- - log_k 6.589 + log_k 6.589 delta_h 3.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgH2PO4+ 124 Mg+2 + H2PO4- = MgH2PO4+ - log_k 1.513 + log_k 1.513 delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #LiSO4- 126 Li+ + SO4-2 = LiSO4- - log_k 0.64 - -gamma 5.0 0.0 + log_k 0.64 + -gamma 5 0 #N2 secondary master species 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - log_k 207.080 - delta_h -312.130 kcal + log_k 207.08 + delta_h -312.13 kcal #NH4 secondary master species 127 - NO3- + 10H+ + 8e- = NH4+ + 3H2O - log_k 119.077 + NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 delta_h -187.055 kcal #SrOH+ 129 - Sr+2 + H2O = SrOH+ + H+ - log_k -13.29 - -gamma 5.0 0.0 + Sr+2 + H2O = SrOH+ + H+ + log_k -13.29 + -gamma 5 0 #BaOH+ 130 - Ba+2 + H2O = BaOH+ + H+ - log_k -13.47 - -gamma 5.0 0.0 + Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 + -gamma 5 0 #NH4SO4- 131 - NH4+ + SO4-2 = NH4SO4- - log_k 1.11 - -gamma 5.0 0.0 + NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + -gamma 5 0 #SrCO3 135 - Sr+2 + CO3-2 = SrCO3 - log_k 2.81 + Sr+2 + CO3-2 = SrCO3 + log_k 2.81 delta_h 5.22 kcal - -analytical -1.019 0.012826 0.0 0.0 0.0 - -gamma 5.0 0.0 + -analytical -1.019 0.012826 0 0 0 + -gamma 5 0 #O2Sato 136 -# 0.5H2O = 0.25O2(aq) + H+ + e- +# 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -11.385 #CO2 137 -# CO2 (g) + H2O = H2CO3 +# CO2 (g) + H2O = H2CO3 # -1.468 -4.776 108.38650 0.01985076 -6919.530 -40.45154 -669365.0 #FeHPO4 138 Fe+2 + HPO4-2 = FeHPO4 - log_k 3.6 + log_k 3.6 #FeHPO4+ 139 - Fe+3 + HPO4-2 = FeHPO4+ - log_k 5.43 + Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 delta_h 5.76 kcal - -gamma 5.5 0.0 + -gamma 5.5 0 #FeHSO4+ 148 Fe+2 + HSO4- = FeHSO4+ - log_k 1.08 + log_k 1.08 #O2calc 151 -# 0.5H2O = 0.25O2(aq) + H+ + e- +# 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -20.780 # delta_h 33.457 kcal #OH- 152 - H2O = OH- + H+ - log_k -14.0 + H2O = OH- + H+ + log_k -14 delta_h 13.362 kcal - -analytical -283.971 -0.05069842 13323.0 102.24447 -1119669.0 - -gamma 3.5 0.0 + -analytical -283.971 -0.05069842 13323 102.24447 -1119669 + -gamma 3.5 0 #FeH2PO4+2 156 Fe+3 + H2PO4- = FeH2PO4+2 - log_k 5.43 - -gamma 5.4 0.0 + log_k 5.43 + -gamma 5.4 0 #FeHSO4+2 159 - Fe+3 + HSO4- = FeHSO4+2 - log_k 2.48 + Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 #CaF+ 160 - Ca+2 + F- = CaF+ - log_k 0.94 + Ca+2 + F- = CaF+ + log_k 0.94 delta_h 4.12 kcal - -gamma 5.5 0.0 + -gamma 5.5 0 #BF(OH)3- 161 H3BO3 + F- = BF(OH)3- - log_k -0.4 + log_k -0.4 delta_h 1.85 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF2(OH)2- 162 - H3BO3 + H+ + 2F- = BF2(OH)2- + H2O - log_k 7.63 + H3BO3 + H+ + 2 F- = BF2(OH)2- + H2O + log_k 7.63 delta_h 1.618 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF3OH- 163 - H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O - log_k 13.67 + H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + log_k 13.67 delta_h -1.614 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF4- 164 - H3BO3 + 3H+ + 4F- = BF4- + 3H2O - log_k 20.28 + H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + log_k 20.28 delta_h -1.846 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #FeF+2 165 - Fe+3 + F- = FeF+2 - log_k 6.2 + Fe+3 + F- = FeF+2 + log_k 6.2 delta_h 2.7 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeF2+ 166 - Fe+3 + 2F- = FeF2+ - log_k 10.8 + Fe+3 + 2 F- = FeF2+ + log_k 10.8 delta_h 4.8 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeF3 167 - Fe+3 + 3F- = FeF3 - log_k 14.0 + Fe+3 + 3 F- = FeF3 + log_k 14 delta_h 5.4 kcal #CaHSO4+ 168 - Ca+2 + HSO4- = CaHSO4+ - log_k 1.08 + Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 #Mn+3 secondary master species 169 - Mn+2 = Mn+3 + e- - log_k -25.51 + Mn+2 = Mn+3 + e- + log_k -25.51 delta_h 25.8 kcal - -gamma 9.0 0.0 + -gamma 9 0 #MnCl+ 170 - Mn+2 + Cl- = MnCl+ - log_k 0.61 - -gamma 5.0 0.0 + Mn+2 + Cl- = MnCl+ + log_k 0.61 + -gamma 5 0 #MnCl2 171 - Mn+2 + 2Cl- = MnCl2 - log_k 0.25 + Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 #MnCl3- 172 - Mn+2 + 3Cl- = MnCl3- - log_k -0.31 - -gamma 5.0 0.0 + Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 + -gamma 5 0 #MnOH+ 173 - Mn+2 + H2O = MnOH+ + H+ - log_k -10.59 + Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 delta_h 14.4 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Mn(OH)3- 174 - Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - -gamma 5.0 0.0 + Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + log_k -34.8 + -gamma 5 0 #MnF+ 175 - Mn+2 + F- = MnF+ - log_k 0.84 - -gamma 5.0 0.0 + Mn+2 + F- = MnF+ + log_k 0.84 + -gamma 5 0 #MnSO4 176 - Mn+2 + SO4-2 = MnSO4 - log_k 2.25 + Mn+2 + SO4-2 = MnSO4 + log_k 2.25 delta_h 3.37 kcal #Mn(NO3)2 177 - Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 + Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 delta_h -0.396 kcal #MnHCO3+ 178 Mn+2 + HCO3- = MnHCO3+ - log_k 1.95 - -gamma 5.0 0.0 + log_k 1.95 + -gamma 5 0 #MnO4- secondary master species 179 - Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.824 + Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.824 delta_h 176.62 kcal - -gamma 3.0 0.0 + -gamma 3 0 #MnO4-2 secondary master species 180 - Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.44 + Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.44 delta_h 150.02 kcal - -gamma 5.0 0.0 + -gamma 5 0 #SiF6-2 201 - H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O - log_k 30.18 + H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + log_k 30.18 delta_h -16.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 #HF 202 - H+ + F- = HF - log_k 3.18 + H+ + F- = HF + log_k 3.18 delta_h 3.18 kcal - -analytical -2.033 0.012645 429.01 0.0 0.0 + -analytical -2.033 0.012645 429.01 0 0 #HF2- 203 - H+ + 2F- = HF2- - log_k 3.76 + H+ + 2 F- = HF2- + log_k 3.76 delta_h 4.55 kcal - -gamma 3.5 0.0 + -gamma 3.5 0 #CuCl2- 206 # Cu+2 + 2Cl- + e- = CuCl2- # log_k 8.220 # delta_h 1.230 kcal - Cu+ + 2Cl- = CuCl2- - log_k 5.50 + Cu+ + 2 Cl- = CuCl2- + log_k 5.5 delta_h -0.42 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl3-2 207 -# Cu+2 + 3Cl- + e- = CuCl3-2 +# Cu+2 + 3Cl- + e- = CuCl3-2 # log_k 8.420 # delta_h 1.910 kcal - Cu+ + 3Cl- = CuCl3-2 - log_k 5.70 + Cu+ + 3 Cl- = CuCl3-2 + log_k 5.7 delta_h 0.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Cu+ secondary master species 208 - Cu+2 + e- = Cu+ - log_k 2.72 + Cu+2 + e- = Cu+ + log_k 2.72 delta_h 1.65 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #CuCO3 209 - Cu+2 + CO3-2 = CuCO3 - log_k 6.73 + Cu+2 + CO3-2 = CuCO3 + log_k 6.73 #Cu(CO3)2-2 210 - Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 9.83 + Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 9.83 #CuCl+ 211 - Cu+2 + Cl- = CuCl+ - log_k 0.43 + Cu+2 + Cl- = CuCl+ + log_k 0.43 delta_h 8.65 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl2 212 - Cu+2 + 2Cl- = CuCl2 - log_k 0.16 + Cu+2 + 2 Cl- = CuCl2 + log_k 0.16 delta_h 10.56 kcal #CuCl3- 213 - Cu+2 + 3Cl- = CuCl3- - log_k -2.29 + Cu+2 + 3 Cl- = CuCl3- + log_k -2.29 delta_h 13.69 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl4-2 214 - Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 + Cu+2 + 4 Cl- = CuCl4-2 + log_k -4.59 delta_h 17.78 kcal - -gamma 5.0 0.0 + -gamma 5 0 #CuF+ 215 - Cu+2 + F- = CuF+ - log_k 1.26 + Cu+2 + F- = CuF+ + log_k 1.26 delta_h 1.62 kcal #CuOH+ 216 - Cu+2 + H2O = CuOH+ + H+ - log_k -8.0 - -gamma 4.0 0.0 + Cu+2 + H2O = CuOH+ + H+ + log_k -8 + -gamma 4 0 #Cu(OH)2 217 - Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -13.68 + Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -13.68 #Cu(OH)3- 218 - Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.9 + Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.9 #Cu(OH)4-2 219 - Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.6 + Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.6 #Cu2(OH)2+2 220 - 2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.359 + 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + log_k -10.359 delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 0.0 0.0 + -analytical 2.497 0 -3833 0 0 #CuSO4 221 - Cu+2 + SO4-2 = CuSO4 - log_k 2.31 + Cu+2 + SO4-2 = CuSO4 + log_k 2.31 delta_h 1.22 kcal #Cu(HS)3- 222 - Cu+2 + 3HS- = Cu(HS)3- - log_k 25.9 + Cu+2 + 3 HS- = Cu(HS)3- + log_k 25.9 #ZnCl+ 251 - Zn+2 + Cl- = ZnCl+ - log_k 0.43 + Zn+2 + Cl- = ZnCl+ + log_k 0.43 delta_h 7.79 kcal - -gamma 4.0 0.0 + -gamma 4 0 #ZnCl2 252 - Zn+2 + 2Cl- = ZnCl2 - log_k 0.45 + Zn+2 + 2 Cl- = ZnCl2 + log_k 0.45 delta_h 8.5 kcal #ZnCl3- 253 - Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 + Zn+2 + 3 Cl- = ZnCl3- + log_k 0.5 delta_h 9.56 kcal - -gamma 4.0 0.0 + -gamma 4 0 #ZnCl4-2 254 - Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.2 + Zn+2 + 4 Cl- = ZnCl4-2 + log_k 0.2 delta_h 10.96 kcal - -gamma 5.0 0.0 + -gamma 5 0 #ZnF+ 255 - Zn+2 + F- = ZnF+ - log_k 1.15 + Zn+2 + F- = ZnF+ + log_k 1.15 delta_h 2.22 kcal #ZnOH+ 256 - Zn+2 + H2O = ZnOH+ + H+ - log_k -8.96 + Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 delta_h 13.4 kcal #Zn(OH)2 257 - Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -16.9 + Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -16.9 #Zn(OH)3- 258 - Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.4 + Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.4 #Zn(OH)4-2 259 - Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -41.2 + Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -41.2 #ZnOHCl 260 - Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 + Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 #Zn(HS)2 261 - Zn+2 + 2HS- = Zn(HS)2 - log_k 14.94 + Zn+2 + 2 HS- = Zn(HS)2 + log_k 14.94 #Zn(HS)3- 262 - Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 + Zn+2 + 3 HS- = Zn(HS)3- + log_k 16.1 #ZnSO4 263 - Zn+2 + SO4-2 = ZnSO4 - log_k 2.37 + Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 delta_h 1.36 kcal #Zn(SO4)2-2 264 - Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 + Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + log_k 3.28 #CdCl+ 294 - Cd+2 + Cl- = CdCl+ - log_k 1.98 + Cd+2 + Cl- = CdCl+ + log_k 1.98 delta_h 0.59 kcal #CdCl2 295 - Cd+2 + 2Cl- = CdCl2 - log_k 2.6 + Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 delta_h 1.24 kcal #CdCl3- 296 - Cd+2 + 3Cl- = CdCl3- - log_k 2.4 + Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 delta_h 3.9 kcal #CdF+ 297 - Cd+2 + F- = CdF+ - log_k 1.1 + Cd+2 + F- = CdF+ + log_k 1.1 #CdF2 298 - Cd+2 + 2F- = CdF2 - log_k 1.5 + Cd+2 + 2 F- = CdF2 + log_k 1.5 #Cd(CO3)2-2 299 - Cd+2 + 2CO3-2 = Cd(CO3)2-2 - log_k 6.4 + Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + log_k 6.4 #CdOH+ 300 - Cd+2 + H2O = CdOH+ + H+ - log_k -10.08 + Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 delta_h 13.1 kcal #Cd(OH)2 301 - Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.35 + Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.35 #Cd(OH)3- 302 - Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -33.3 + Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -33.3 #Cd(OH)4-2 303 - Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.35 + Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.35 #Cd2OH+3 304 - 2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.39 + 2 Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.39 delta_h 10.9 kcal #CdOHCl 305 - Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 + Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 delta_h 4.355 kcal #CdNO3+ 306 Cd+2 + NO3- = CdNO3+ - log_k 0.4 + log_k 0.4 delta_h -5.2 kcal #CdSO4 307 - Cd+2 + SO4-2 = CdSO4 - log_k 2.46 + Cd+2 + SO4-2 = CdSO4 + log_k 2.46 delta_h 1.08 kcal #CdHS+ 308 - Cd+2 + HS- = CdHS+ - log_k 10.17 + Cd+2 + HS- = CdHS+ + log_k 10.17 #Cd(HS)2 309 - Cd+2 + 2HS- = Cd(HS)2 - log_k 16.53 + Cd+2 + 2 HS- = Cd(HS)2 + log_k 16.53 #Cd(HS)3- 310 - Cd+2 + 3HS- = Cd(HS)3- - log_k 18.71 + Cd+2 + 3 HS- = Cd(HS)3- + log_k 18.71 #Cd(HS)4-2 311 - Cd+2 + 4HS- = Cd(HS)4-2 - log_k 20.9 + Cd+2 + 4 HS- = Cd(HS)4-2 + log_k 20.9 #Fe(SO4)2- 333 - Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.38 + Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 delta_h 4.6 kcal #Fe2(OH)2+4 334 - 2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.95 + 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.95 delta_h 13.5 kcal #Fe3(OH)4+5 335 - 3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.3 + 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.3 delta_h 14.3 kcal #PbCl+ 341 - Pb+2 + Cl- = PbCl+ - log_k 1.6 + Pb+2 + Cl- = PbCl+ + log_k 1.6 delta_h 4.38 kcal #PbCl2 342 - Pb+2 + 2Cl- = PbCl2 - log_k 1.8 + Pb+2 + 2 Cl- = PbCl2 + log_k 1.8 delta_h 1.08 kcal #PbCl3- 343 - Pb+2 + 3Cl- = PbCl3- - log_k 1.7 + Pb+2 + 3 Cl- = PbCl3- + log_k 1.7 delta_h 2.17 kcal #PbCl4-2 344 - Pb+2 + 4Cl- = PbCl4-2 - log_k 1.38 + Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.38 delta_h 3.53 kcal #Pb(CO3)2-2 345 - Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 10.64 + Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.64 #PbF+ 346 - Pb+2 + F- = PbF+ - log_k 1.25 + Pb+2 + F- = PbF+ + log_k 1.25 #PbF2 347 - Pb+2 + 2F- = PbF2 - log_k 2.56 + Pb+2 + 2 F- = PbF2 + log_k 2.56 #PbF3- 348 - Pb+2 + 3F- = PbF3- - log_k 3.42 + Pb+2 + 3 F- = PbF3- + log_k 3.42 #PbF4-2 349 - Pb+2 + 4F- = PbF4-2 - log_k 3.1 + Pb+2 + 4 F- = PbF4-2 + log_k 3.1 #PbOH+ 350 - Pb+2 + H2O = PbOH+ + H+ - log_k -7.71 + Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 #Pb(OH)2 351 - Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.12 + Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.12 #Pb(OH)3- 352 - Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.06 + Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.06 #Pb2OH+3 353 - 2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.36 + 2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 #PbNO3+ 354 Pb+2 + NO3- = PbNO3+ - log_k 1.17 + log_k 1.17 #PbSO4 355 - Pb+2 + SO4-2 = PbSO4 - log_k 2.75 + Pb+2 + SO4-2 = PbSO4 + log_k 2.75 #Pb(HS)2 356 - Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 + Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.27 #Pb(HS)3- 357 - Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 + Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.57 #Pb3(OH)4+2 358 - 3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.88 + 3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + log_k -23.88 delta_h 26.5 kcal #FeF+ 359 - Fe+2 + F- = FeF+ - log_k 1.0 + Fe+2 + F- = FeF+ + log_k 1 #AlHSO4+2 397 - Al+3 + HSO4- = AlHSO4+2 - log_k 0.46 + Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 #NO2 secondary master species 400 - NO3- + 2H+ + 2e- = NO2- + H2O - log_k 28.57 + NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.57 delta_h -43.76 kcal #NiBr+ 403 - Ni+2 + Br- = NiBr+ - log_k 0.5 + Ni+2 + Br- = NiBr+ + log_k 0.5 #NiCl+ 404 - Ni+2 + Cl- = NiCl+ - log_k 0.4 + Ni+2 + Cl- = NiCl+ + log_k 0.4 #NiF+ 405 - Ni+2 + F- = NiF+ - log_k 1.3 + Ni+2 + F- = NiF+ + log_k 1.3 #NiOH+ 406 - Ni+2 + H2O = NiOH+ + H+ - log_k -9.86 + Ni+2 + H2O = NiOH+ + H+ + log_k -9.86 delta_h 12.42 kcal #Ni(OH)2 407 - Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -19.0 + Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ + log_k -19 #Ni(OH)3- 408 - Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -30.0 + Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ + log_k -30 #NiSO4 409 - Ni+2 + SO4-2 = NiSO4 - log_k 2.29 + Ni+2 + SO4-2 = NiSO4 + log_k 2.29 delta_h 1.52 kcal #AgBr 421 Ag+ + Br- = AgBr - log_k 4.24 + log_k 4.24 #AgBr2- 422 - Ag+ + 2Br- = AgBr2- - log_k 7.28 + Ag+ + 2 Br- = AgBr2- + log_k 7.28 #AgCl 423 Ag+ + Cl- = AgCl - log_k 3.27 + log_k 3.27 delta_h -2.68 kcal #AgCl2- 424 - Ag+ + 2Cl- = AgCl2- - log_k 5.27 + Ag+ + 2 Cl- = AgCl2- + log_k 5.27 delta_h -3.93 kcal #AgCl3-2 425 - Ag+ + 3Cl- = AgCl3-2 - log_k 5.29 + Ag+ + 3 Cl- = AgCl3-2 + log_k 5.29 #AgCl4-3 426 - Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 + Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 #AgF 427 Ag+ + F- = AgF - log_k 0.36 + log_k 0.36 delta_h -2.83 kcal #AgHS 428 - Ag+ + HS- = AgHS - log_k 14.05 + Ag+ + HS- = AgHS + log_k 14.05 #Ag(HS)2- 429 - Ag+ + 2HS- = Ag(HS)2- - log_k 18.45 + Ag+ + 2 HS- = Ag(HS)2- + log_k 18.45 #AgI 430 Ag+ + I- = AgI - log_k 6.6 + log_k 6.6 #AgI2- 431 - Ag+ + 2I- = AgI2- - log_k 10.68 + Ag+ + 2 I- = AgI2- + log_k 10.68 #AgOH 432 - Ag+ + H2O = AgOH + H+ - log_k -12.0 + Ag+ + H2O = AgOH + H+ + log_k -12 #Ag(OH)2- 433 - Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24.0 + Ag+ + 2 H2O = Ag(OH)2- + 2 H+ + log_k -24 #AgSO4- 434 Ag+ + SO4-2 = AgSO4- - log_k 1.29 + log_k 1.29 delta_h 1.49 kcal #AgNO3 435 Ag+ + NO3- = AgNO3 - log_k -0.29 + log_k -0.29 #Ag(NO2)2- 436 - Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.22 + Ag+ + 2 NO2- = Ag(NO2)2- + log_k 2.22 #ZnBr+ 447 - Zn+2 + Br- = ZnBr+ - log_k -0.58 + Zn+2 + Br- = ZnBr+ + log_k -0.58 #ZnBr2 448 - Zn+2 + 2Br- = ZnBr2 - log_k -0.98 + Zn+2 + 2 Br- = ZnBr2 + log_k -0.98 #ZnI+ 449 - Zn+2 + I- = ZnI+ - log_k -2.91 + Zn+2 + I- = ZnI+ + log_k -2.91 #ZnI2 450 - Zn+2 + 2I- = ZnI2 - log_k -1.69 + Zn+2 + 2 I- = ZnI2 + log_k -1.69 #CdBr+ 451 - Cd+2 + Br- = CdBr+ - log_k 2.17 + Cd+2 + Br- = CdBr+ + log_k 2.17 delta_h -0.81 kcal #CdBr2 452 - Cd+2 + 2Br- = CdBr2 - log_k 2.9 + Cd+2 + 2 Br- = CdBr2 + log_k 2.9 #CdI+ 453 - Cd+2 + I- = CdI+ - log_k 2.15 + Cd+2 + I- = CdI+ + log_k 2.15 delta_h -2.37 kcal #CdI2 454 - Cd+2 + 2I- = CdI2 - log_k 3.59 + Cd+2 + 2 I- = CdI2 + log_k 3.59 #PbBr+ 455 - Pb+2 + Br- = PbBr+ - log_k 1.77 + Pb+2 + Br- = PbBr+ + log_k 1.77 delta_h 2.88 kcal #PbBr2 456 - Pb+2 + 2Br- = PbBr2 - log_k 1.44 + Pb+2 + 2 Br- = PbBr2 + log_k 1.44 #PbI+ 457 - Pb+2 + I- = PbI+ - log_k 1.94 + Pb+2 + I- = PbI+ + log_k 1.94 #PbI2 458 - Pb+2 + 2I- = PbI2 - log_k 3.2 + Pb+2 + 2 I- = PbI2 + log_k 3.2 #PbCO3 468 - Pb+2 + CO3-2 = PbCO3 - log_k 7.24 + Pb+2 + CO3-2 = PbCO3 + log_k 7.24 #Pb(OH)4-2 469 - Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.7 + Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.7 #Pb(SO4)2-2 470 - Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 + Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 #AgBr3-2 473 - Ag+ + 3Br- = AgBr3-2 - log_k 8.71 + Ag+ + 3 Br- = AgBr3-2 + log_k 8.71 #AgI3-2 474 - Ag+ + 3I- = AgI3-2 - log_k 13.37 + Ag+ + 3 I- = AgI3-2 + log_k 13.37 delta_h -27.03 kcal #AgI4-3 475 - Ag+ + 4I- = AgI4-3 - log_k 14.08 + Ag+ + 4 I- = AgI4-3 + log_k 14.08 #Fe(HS)2 476 - Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 + Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 #Fe(HS)3- 477 - Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 + Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 #H2AsO3- 478 H3AsO3 = H2AsO3- + H+ - log_k -9.15 - delta_h 27.54 kJ + log_k -9.15 + delta_h 27.54 kJ #HAsO3-2 479 - H3AsO3 = HAsO3-2 + 2H+ - log_k -23.85 - delta_h 59.41 kJ + H3AsO3 = HAsO3-2 + 2 H+ + log_k -23.85 + delta_h 59.41 kJ #AsO3-3 480 - H3AsO3 = AsO3-3 + 3H+ - log_k -39.55 - delta_h 84.73 kJ + H3AsO3 = AsO3-3 + 3 H+ + log_k -39.55 + delta_h 84.73 kJ #H4AsO3+ 481 - H3AsO3 + H+ = H4AsO3+ - log_k -0.305 + H3AsO3 + H+ = H4AsO3+ + log_k -0.305 #H2AsO4- 482 H3AsO4 = H2AsO4- + H+ - log_k -2.3 - delta_h -7.066 kJ + log_k -2.3 + delta_h -7.066 kJ #HAsO4-2 483 - H3AsO4 = HAsO4-2 + 2H+ - log_k -9.46 - delta_h -3.846 kJ + H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.46 + delta_h -3.846 kJ #AsO43- 484 - H3AsO4 = AsO4-3 + 3H+ - log_k -21.11 - delta_h 14.354 kJ + H3AsO4 = AsO4-3 + 3 H+ + log_k -21.11 + delta_h 14.354 kJ #As3 secondary master species 487 H3AsO4 + H2 = H3AsO3 + H2O - log_k 22.5 - delta_h -117.480344 kJ + log_k 22.5 + delta_h -117.480344 kJ #As3S4(HS)-2 631 - 3H3AsO3 + 6HS- + 5H+ = As3S4(HS)2- + 9H2O - log_k 72.314 - -gamma 5.0 0.0 + 3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O + log_k 72.314 + -gamma 5 0 #AsS(OH)(HS)- 637 - H3AsO3 + 2HS- + H+ = AsS(OH)(HS)- + 2H2O - log_k 18.038 - -gamma 5.0 0.0 + H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O + log_k 18.038 + -gamma 5 0 # -# TURNING OFF CHECKING FOR EQUATION BALANCE FOR +# TURNING OFF CHECKING FOR EQUATION BALANCE FOR # POLYSULFIDES # @@ -1406,73 +1410,73 @@ SOLUTION_SPECIES # Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S # log_k 5.382 # -no_check -# -mass_balance CuS(-2)9 +# -mass_balance CuS(-2)9 # -gamma 25.0 0.0 #As3/As5 487 -# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- +# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- # log_k -18.897 # delta_h 30.015 kcal #S2-2 502 - HS- = S2-2 + H+ # (lhs) +S - log_k -14.528 + HS- = S2-2 + H+ # (lhs) +S + log_k -14.528 delta_h 11.4 kcal -no_check - -mass_balance S(-2)2 - -gamma 6.5 0.0 + -mass_balance S(-2)2 + -gamma 6.5 0 #S3-2 503 - HS- = S3-2 + H+ # (lhs) +2S - log_k -13.282 + HS- = S3-2 + H+ # (lhs) +2S + log_k -13.282 delta_h 10.4 kcal -no_check - -mass_balance S(-2)3 - -gamma 8.0 0.0 + -mass_balance S(-2)3 + -gamma 8 0 #S4-2 504 - HS- = S4-2 + H+ # (lhs) +3S - log_k -9.829 + HS- = S4-2 + H+ # (lhs) +3S + log_k -9.829 delta_h 9.7 kcal -no_check - -mass_balance S(-2)4 - -gamma 10.0 0.0 + -mass_balance S(-2)4 + -gamma 10 0 #S5-2 505 - HS- = S5-2 + H+ # (lhs) +4S - log_k -9.595 + HS- = S5-2 + H+ # (lhs) +4S + log_k -9.595 delta_h 9.3 kcal -no_check - -mass_balance S(-2)5 - -gamma 12.0 0.0 + -mass_balance S(-2)5 + -gamma 12 0 #S6-2 506 - HS- = S6-2 + H+ # (lhs) +5S - log_k -9.881 + HS- = S6-2 + H+ # (lhs) +5S + log_k -9.881 -no_check - -mass_balance S(-2)6 - -gamma 14.0 0.0 + -mass_balance S(-2)6 + -gamma 14 0 #Ag(S4)2-3 507 - Ag+ + 2HS- = Ag(S4)2-3 + 2H+ # (lhs) +6S - log_k 0.991 + Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ # (lhs) +6S + log_k 0.991 -no_check - -mass_balance AgS(-2)8 - -gamma 22.0 0.0 + -mass_balance AgS(-2)8 + -gamma 22 0 #Ag(S4)S5-3 508 - Ag+ + 2HS- = Ag(S4)S5-3 + 2H+ # (lhs) +7S - log_k 0.68 + Ag+ + 2 HS- = Ag(S4)S5-3 + 2 H+ # (lhs) +7S + log_k 0.68 -no_check - -mass_balance AgS(-2)9 - -gamma 24.0 0.0 + -mass_balance AgS(-2)9 + -gamma 24 0 #AgHS(S4)-2 509 # (lhs) +3S - Ag+ + 2HS- = AgHS(S4)-2 + H+ - log_k 10.43 + Ag+ + 2 HS- = AgHS(S4)-2 + H+ + log_k 10.43 -no_check - -mass_balance AgHS(-2)5 - -gamma 15.0 0.0 + -mass_balance AgHS(-2)5 + -gamma 15 0 # # END OF POLYSULFIDES @@ -1480,99 +1484,99 @@ SOLUTION_SPECIES #CuHCO3+ 510 Cu+2 + HCO3- = CuHCO3+ - log_k 2.7 + log_k 2.7 #ZnHCO3+ 511 Zn+2 + HCO3- = ZnHCO3+ - log_k 2.1 + log_k 2.1 #ZnCO3 512 - Zn+2 + CO3-2 = ZnCO3 - log_k 5.3 + Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 #Zn(CO3)2-2 513 - Zn+2 + 2CO3-2 = Zn(CO3)2-2 - log_k 9.63 + Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + log_k 9.63 #CdHCO3 514 Cd+2 + HCO3- = CdHCO3+ - log_k 1.5 + log_k 1.5 #CdCO3 515 - Cd+2 + CO3-2 = CdCO3 - log_k 2.9 + Cd+2 + CO3-2 = CdCO3 + log_k 2.9 #Cd(SO4)2-2 516 - Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 + Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.5 #PbHCO3+ 517 Pb+2 + HCO3- = PbHCO3+ - log_k 2.9 + log_k 2.9 #NiCl2 518 - Ni+2 + 2Cl- = NiCl2 - log_k 0.96 + Ni+2 + 2 Cl- = NiCl2 + log_k 0.96 #NiHCO3+ 519 Ni+2 + HCO3- = NiHCO3+ - log_k 2.14 + log_k 2.14 #NiCO3 520 - Ni+2 + CO3-2 = NiCO3 - log_k 6.87 + Ni+2 + CO3-2 = NiCO3 + log_k 6.87 #Ni(CO3)2-2 521 - Ni+2 + 2CO3-2 = Ni(CO3)2-2 - log_k 10.11 + Ni+2 + 2 CO3-2 = Ni(CO3)2-2 + log_k 10.11 #Ni(SO4)2-2 522 - Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 1.02 + Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 1.02 #HFulvate 523 - H+ + Fulvate-2 = HFulvate- - log_k 4.27 + H+ + Fulvate-2 = HFulvate- + log_k 4.27 #HHumate 524 - H+ + Humate-2 = HHumate- - log_k 4.27 + H+ + Humate-2 = HHumate- + log_k 4.27 #FeFulvate 525 - Fe+3 + Fulvate-2 = FeFulvate+ - log_k 9.4 + Fe+3 + Fulvate-2 = FeFulvate+ + log_k 9.4 #FeHumate 526 - Fe+3 + Humate-2 = FeHumate+ - log_k 9.4 + Fe+3 + Humate-2 = FeHumate+ + log_k 9.4 #CuFulvate 527 Cu+2 + Fulvate-2 = CuFulvate - log_k 6.2 + log_k 6.2 #CuHumate 528 Cu+2 + Humate-2 = CuHumate - log_k 6.2 + log_k 6.2 #CdFulvate 529 Cd+2 + Fulvate-2 = CdFulvate - log_k 3.5 + log_k 3.5 #CdHumate 530 Cd+2 + Humate-2 = CdHumate - log_k 3.5 + log_k 3.5 #AgFulvate 531 - Ag+ + Fulvate-2 = AgFulvate- - log_k 2.4 + Ag+ + Fulvate-2 = AgFulvate- + log_k 2.4 #AgHumate 532 - Ag+ + Humate-2 = AgHumate- - log_k 2.4 + Ag+ + Humate-2 = AgHumate- + log_k 2.4 #H2F2 537 - 2H+ + 2F- = H2F2 - log_k 6.768 + 2 H+ + 2 F- = H2F2 + log_k 6.768 #peS/H2S 538 # S + 2H+ + 2e- = H2S @@ -1580,1969 +1584,1969 @@ SOLUTION_SPECIES #NaF 540 Na+ + F- = NaF - log_k -0.24 + log_k -0.24 #FeCl+ 542 - Fe+2 + Cl- = FeCl+ - log_k 0.14 - -gamma 5.0 0.0 + Fe+2 + Cl- = FeCl+ + log_k 0.14 + -gamma 5 0 #BaSO4 543 - Ba+2 + SO4-2 = BaSO4 - log_k 2.7 + Ba+2 + SO4-2 = BaSO4 + log_k 2.7 #HSe- secondary master species 549 - SeO3-2 + 7H+ + 6e- = HSe- + 3H2O - log_k 42.514 + SeO3-2 + 7 H+ + 6 e- = HSe- + 3 H2O + log_k 42.514 #H2Se 544 - HSe- + H+ = H2Se - log_k 3.8 + HSe- + H+ = H2Se + log_k 3.8 delta_h -5.3 kcal #SeO3-2 secondary master species 548 - SeO4-2 + 2H+ + 2e- = SeO3-2 + H2O - log_k 30.256 + SeO4-2 + 2 H+ + 2 e- = SeO3-2 + H2O + log_k 30.256 #H2SeO3 545 - SeO3-2 + 2H+ = H2SeO3 - log_k 11.25 + SeO3-2 + 2 H+ = H2SeO3 + log_k 11.25 #HSeO3- 546 SeO3-2 + H+ = HSeO3- - log_k 8.5 + log_k 8.5 #HSeO4- 547 SeO4-2 + H+ = HSeO4- - log_k 1.66 + log_k 1.66 delta_h 4.91 kcal #Se4/Se6 548 -# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- +# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- # -30.256 0.0 #Se4/Se-2 549 -# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O +# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O # 42.514 0.0 #As3/As 557 -# H3AsO3 + 3H+ + 3e- = As + 3H2O +# H3AsO3 + 3H+ + 3e- = As + 3H2O # 12.170 0.0 #FeHCO3+ 558 Fe+2 + HCO3- = FeHCO3+ - log_k 2.0 + log_k 2 #FeCO3 559 - Fe+2 + CO3-2 = FeCO3 - log_k 4.38 + Fe+2 + CO3-2 = FeCO3 + log_k 4.38 #MnCO3 560 - Mn+2 + CO3-2 = MnCO3 - log_k 4.9 + Mn+2 + CO3-2 = MnCO3 + log_k 4.9 #BaHCO3+ 561 Ba+2 + HCO3- = BaHCO3+ - log_k 0.982 + log_k 0.982 delta_h 5.56 kcal - -analytical -3.0938 0.013669 0.0 0.0 0.0 + -analytical -3.0938 0.013669 0 0 0 #BaCO3 562 - Ba+2 + CO3-2 = BaCO3 - log_k 2.71 + Ba+2 + CO3-2 = BaCO3 + log_k 2.71 delta_h 3.55 kcal - -analytical 0.113 0.008721 0.0 0.0 0.0 + -analytical 0.113 0.008721 0 0 0 #SrSO4 563 - Sr+2 + SO4-2 = SrSO4 - log_k 2.29 + Sr+2 + SO4-2 = SrSO4 + log_k 2.29 delta_h 2.08 kcal #U+4 secondary master species 565 - UO2+2 + 4H+ + 2e- = U+4 + 2H2O - log_k 9.04 + UO2+2 + 4 H+ + 2 e- = U+4 + 2 H2O + log_k 9.04 delta_h -34.43 kcal #U+3 secondary master species 566 - U+4 + e- = U+3 - log_k -8.796 + U+4 + e- = U+3 + log_k -8.796 delta_h 24.4 kcal #UOH+3 567 - U+4 + H2O = UOH+3 + H+ - log_k -0.54 + U+4 + H2O = UOH+3 + H+ + log_k -0.54 delta_h 11.21 kcal #U(OH)2+2 568 - U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 + U+4 + 2 H2O = U(OH)2+2 + 2 H+ + log_k -2.27 delta_h 17.73 kcal #U(OH)3+ 569 - U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 + U+4 + 3 H2O = U(OH)3+ + 3 H+ + log_k -4.935 delta_h 22.645 kcal #U(OH)4 570 - U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 + U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.498 delta_h 24.76 kcal #U6(OH)15+9 572 - 6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.2 + 6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ + log_k -17.2 #UF+3 578 - U+4 + F- = UF+3 - log_k 9.3 + U+4 + F- = UF+3 + log_k 9.3 delta_h -1.3 kcal #UF2+2 579 - U+4 + 2F- = UF2+2 - log_k 16.22 + U+4 + 2 F- = UF2+2 + log_k 16.22 delta_h -0.8 kcal #UF3+ 580 - U+4 + 3F- = UF3+ - log_k 21.6 + U+4 + 3 F- = UF3+ + log_k 21.6 delta_h 0.1 kcal #UF4 581 - U+4 + 4F- = UF4 - log_k 25.5 + U+4 + 4 F- = UF4 + log_k 25.5 delta_h -0.87 kcal #UF5- 582 - U+4 + 5F- = UF5- - log_k 27.01 + U+4 + 5 F- = UF5- + log_k 27.01 delta_h 4.85 kcal #UF6-2 583 - U+4 + 6F- = UF6-2 - log_k 29.1 + U+4 + 6 F- = UF6-2 + log_k 29.1 delta_h 3.3 kcal #UCl+3 586 - U+4 + Cl- = UCl+3 - log_k 1.72 + U+4 + Cl- = UCl+3 + log_k 1.72 delta_h -4.54 kcal #USO4+2 587 - U+4 + SO4-2 = USO4+2 - log_k 6.58 + U+4 + SO4-2 = USO4+2 + log_k 6.58 delta_h 1.9 kcal #U(SO4)2 588 - U+4 + 2SO4-2 = U(SO4)2 - log_k 10.5 + U+4 + 2 SO4-2 = U(SO4)2 + log_k 10.5 delta_h 7.8 kcal #U(CO3)4-4 589 - U+4 + 4CO3-2 = U(CO3)4-4 - log_k 32.9 + U+4 + 4 CO3-2 = U(CO3)4-4 + log_k 32.9 #U(CO3)5-6 590 - U+4 + 5CO3-2 = U(CO3)5-6 - log_k 34.0 - delta_h 20.0 kcal + U+4 + 5 CO3-2 = U(CO3)5-6 + log_k 34 + delta_h 20 kcal #UO2+ secondary master species 595 - UO2+2 + e- = UO2+ - log_k 1.49 + UO2+2 + e- = UO2+ + log_k 1.49 delta_h -3.3 kcal #UO2OH+ 596 - UO2+2 + H2O = UO2OH+ + H+ - log_k -5.2 + UO2+2 + H2O = UO2OH+ + H+ + log_k -5.2 delta_h 11.015 kcal #(UO2)2(OH)2+2 597 - 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.62 + 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + log_k -5.62 delta_h 10.23 kcal #(UO2)3(OH)5+ 598 - 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.55 + 3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ + log_k -15.55 delta_h 25.075 kcal #UO2CO3 603 - UO2+2 + CO3-2 = UO2CO3 - log_k 9.63 + UO2+2 + CO3-2 = UO2CO3 + log_k 9.63 delta_h 1.2 kcal #UO2(CO3)2-2 604 - UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 17.0 + UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 17 delta_h 4.42 kcal #UO2(CO3)3-4 605 - UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.63 + UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.63 delta_h -9.13 kcal #UO2F+ 607 - UO2+2 + F- = UO2F+ - log_k 5.09 + UO2+2 + F- = UO2F+ + log_k 5.09 delta_h 0.41 kcal #UO2F2 608 - UO2+2 + 2F- = UO2F2 - log_k 8.62 + UO2+2 + 2 F- = UO2F2 + log_k 8.62 delta_h 0.5 kcal #UO2F3- 609 - UO2+2 + 3F- = UO2F3- - log_k 10.9 + UO2+2 + 3 F- = UO2F3- + log_k 10.9 delta_h 0.56 kcal #UO2F4-2 610 - UO2+2 + 4F- = UO2F4-2 - log_k 11.7 + UO2+2 + 4 F- = UO2F4-2 + log_k 11.7 delta_h 0.07 kcal #UO2Cl+ 611 - UO2+2 + Cl- = UO2Cl+ - log_k 0.17 + UO2+2 + Cl- = UO2Cl+ + log_k 0.17 delta_h 1.9 kcal #UO2SO4 612 - UO2+2 + SO4-2 = UO2SO4 - log_k 3.15 + UO2+2 + SO4-2 = UO2SO4 + log_k 3.15 delta_h 4.7 kcal #UO2(SO4)2-2 613 - UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.14 + UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.14 delta_h 8.4 kcal #UO2HPO4 614 - UO2+2 + PO4-3 + H+ = UO2HPO4 - log_k 20.21 + UO2+2 + PO4-3 + H+ = UO2HPO4 + log_k 20.21 delta_h -2.1 kcal #UO2(HPO4)2-2 615 - UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 43.441 + UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 + log_k 43.441 delta_h -11.8 kcal #UO2H2PO4+ 616 - UO2+2 + PO4-3 + 2H+ = UO2H2PO4+ - log_k 22.87 + UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+ + log_k 22.87 delta_h -3.7 kcal #UO2H2PO4)2 617 - UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.38 + UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 + log_k 44.38 delta_h -16.5 kcal #UO2H2PO4)3- 618 - UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 + UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- + log_k 66.245 delta_h -28.6 kcal #UBr+3 633 - U+4 + Br- = UBr+3 - log_k 1.5 + U+4 + Br- = UBr+3 + log_k 1.5 #UI+3 634 - U+4 + I- = UI+3 - log_k 1.3 + U+4 + I- = UI+3 + log_k 1.3 #UNO3+3 635 - U+4 + NO3- = UNO3+3 - log_k 1.47 + U+4 + NO3- = UNO3+3 + log_k 1.47 #U(NO3)2+2 636 - U+4 + 2NO3- = U(NO3)2+2 - log_k 2.3 + U+4 + 2 NO3- = U(NO3)2+2 + log_k 2.3 #UO2(OH)3- 638 - UO2+2 + 3H2O = UO2(OH)3- + 3H+ - log_k -19.2 + UO2+2 + 3 H2O = UO2(OH)3- + 3 H+ + log_k -19.2 #UO2(OH)4-2 639 - UO2+2 + 4H2O = UO2(OH)4-2 + 4H+ - log_k -33.0 + UO2+2 + 4 H2O = UO2(OH)4-2 + 4 H+ + log_k -33 #(UO2)2OH+3 640 - 2UO2+2 + H2O = (UO2)2OH+3 + H+ - log_k -2.7 + 2 UO2+2 + H2O = (UO2)2OH+3 + H+ + log_k -2.7 #(UO2)3(OH)4+2 641 - 3UO2+2 + 4H2O = (UO2)3(OH)4+2 + 4H+ - log_k -11.9 + 3 UO2+2 + 4 H2O = (UO2)3(OH)4+2 + 4 H+ + log_k -11.9 #(UO2)3(OH)7- 642 - 3UO2+2 + 7H2O = (UO2)3(OH)7- + 7H+ - log_k -31.0 + 3 UO2+2 + 7 H2O = (UO2)3(OH)7- + 7 H+ + log_k -31 #(UO2)4(OH)7+ 643 - 4UO2+2 + 7H2O = (UO2)4(OH)7+ + 7H+ - log_k -21.9 + 4 UO2+2 + 7 H2O = (UO2)4(OH)7+ + 7 H+ + log_k -21.9 #UO2Cl2 644 - UO2+2 + 2Cl- = UO2Cl2 - log_k -1.1 + UO2+2 + 2 Cl- = UO2Cl2 + log_k -1.1 delta_h 3.6 kcal #UO2Br+ 645 - UO2+2 + Br- = UO2Br+ - log_k 0.22 + UO2+2 + Br- = UO2Br+ + log_k 0.22 #UO2NO3+ 646 - UO2+2 + NO3- = UO2NO3+ - log_k 0.3 + UO2+2 + NO3- = UO2NO3+ + log_k 0.3 #UO2H3PO4+2 647 - UO2+2 + PO4-3 + 3H+ = UO2H3PO4+2 - log_k 22.813 + UO2+2 + PO4-3 + 3 H+ = UO2H3PO4+2 + log_k 22.813 #(UO2)3(CO3)6-6 648 - 3UO2+2 + 6CO3-2 = (UO2)3(CO3)6-6 - log_k 54.0 + 3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6 + log_k 54 #UO2PO4- 649 UO2+2 + PO4-3 = UO2PO4- - log_k 13.69 + log_k 13.69 #UO2(CO3)3-5 650 -# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 +# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 # log_k 8.920 - UO2+ + 3CO3-2 = UO2(CO3)3-5 - log_k 7.43 + UO2+ + 3 CO3-2 = UO2(CO3)3-5 + log_k 7.43 delta_h 3.33 kcal PHASES H2O(g) H2O = H2O - log_k 1.51 - delta_h -44.03 kJ + log_k 1.51 + delta_h -44.03 kJ # Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978) -Siderite(d)(3) 9 - FeCO3 = Fe+2 + CO3-2 - log_k -10.45 +Siderite(d)(3) 9 + FeCO3 = Fe+2 + CO3-2 + log_k -10.45 -Magnesite 10 - MgCO3 = Mg+2 + CO3-2 - log_k -8.029 +Magnesite 10 + MgCO3 = Mg+2 + CO3-2 + log_k -8.029 delta_h -6.169 kcal -Dolomite(d) 11 - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -16.54 +Dolomite(d) 11 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -16.54 delta_h -11.09 kcal -Calcite 12 - CaCO3 = Ca+2 + CO3-2 - log_k -8.48 +Calcite 12 + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 delta_h -2.297 kcal - -analytical -171.9065 -0.077993 2839.319 71.595 0.0 + -analytical -171.9065 -0.077993 2839.319 71.595 0 -Anhydrite 17 - CaSO4 = Ca+2 + SO4-2 - log_k -4.36 +Anhydrite 17 + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 delta_h -1.71 kcal - -analytical 197.52 0.0 -8669.8 -69.835 0.0 + -analytical 197.52 0 -8669.8 -69.835 0 -Gypsum 18 - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O - log_k -4.58 +Gypsum 18 + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.58 delta_h -0.109 kcal - -analytical 68.2401 0.0 -3221.51 -25.0627 0.0 + -analytical 68.2401 0 -3221.51 -25.0627 0 -Brucite 19 - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.84 +Brucite 19 + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.84 delta_h -27.1 kcal -Chrysotile 20 - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.2 +Chrysotile 20 + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.2 delta_h -46.8 kcal - -analytical 13.248 0.0 10217.1 -6.1894 0.0 + -analytical 13.248 0 10217.1 -6.1894 0 -Aragonite 21 - CaCO3 = Ca+2 + CO3-2 - log_k -8.336 +Aragonite 21 + CaCO3 = Ca+2 + CO3-2 + log_k -8.336 delta_h -2.589 kcal - -analytical -171.9773 -0.077993 2903.293 71.595 0.0 + -analytical -171.9773 -0.077993 2903.293 71.595 0 -Forsterite 27 - Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 - log_k 28.306 +Forsterite 27 + Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 + log_k 28.306 delta_h -48.578 kcal -Diopside 28 - CaMgSi2O6 + 4H+ + 2H2O = Ca+2 + Mg+2 + 2H4SiO4 - log_k 19.894 +Diopside 28 + CaMgSi2O6 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4 + log_k 19.894 delta_h -32.348 kcal -Clinoenstatite 29 - MgSiO3 + 2H+ + H2O = Mg+2 + H4SiO4 - log_k 11.342 +Clinoenstatite 29 + MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4 + log_k 11.342 delta_h -20.049 kcal -Tremolite 31 - Ca2Mg5Si8O22(OH)2+14H+ +8H2O = 2Ca+2 +5Mg+2 +8H4SiO4 - log_k 56.574 +Tremolite 31 + Ca2Mg5Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4 + log_k 56.574 delta_h -96.853 kcal -Sepiolite 36 - Mg2Si3O7.5OH:3H2O+0.5H2O+4H+ = 2Mg+2 +3H4SiO4 - log_k 15.76 +Sepiolite 36 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 15.76 delta_h -10.7 kcal -Talc 37 - Mg3Si4O10(OH)2+4H2O+6H+=3Mg+2 +4H4SiO4 - log_k 21.399 +Talc 37 + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + log_k 21.399 delta_h -46.352 kcal -Hydromagnesite 38 - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.762 +Hydromagnesite 38 + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.762 delta_h -52.244 kcal -Adularia 39 - KAlSi3O8 + 8H2O = K+ + Al(OH)4- + 3H4SiO4 - log_k -20.573 +Adularia 39 + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + log_k -20.573 delta_h 30.82 kcal -Albite 40 - NaAlSi3O8 + 8H2O = Na+ + Al(OH)4- + 3H4SiO4 - log_k -18.002 +Albite 40 + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + log_k -18.002 delta_h 25.896 kcal -Anorthite 41 - CaAl2Si2O8 + 8H2O = Ca+2 + 2Al(OH)4- + 2H4SiO4 - log_k -19.714 +Anorthite 41 + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + log_k -19.714 delta_h 11.58 kcal -Analcime 42 - NaAlSi2O6:H2O + 5H2O = Na+ + Al(OH)4- + 2H4SiO4 - log_k -12.701 +Analcime 42 + NaAlSi2O6:H2O + 5 H2O = Na+ + Al(OH)4- + 2 H4SiO4 + log_k -12.701 delta_h 18.206 kcal -Kmica 43 - KAl3Si3O10(OH)2+10H+=K+ +3Al+3 +3H4SiO4 - log_k 12.703 +Kmica 43 + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + log_k 12.703 delta_h -59.376 kcal -Phlogopite 44 - KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 - log_k 43.3 - delta_h -42.30 kcal +Phlogopite 44 + KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4 + log_k 43.3 + delta_h -42.3 kcal -Illite 45 - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ +0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - log_k -40.267 +Illite 45 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + log_k -40.267 delta_h 54.684 kcal -Kaolinite 46 - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 7.435 +Kaolinite 46 + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 7.435 delta_h -35.3 kcal -Halloysite 47 - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 12.498 - delta_h -39.920 kcal +Halloysite 47 + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 12.498 + delta_h -39.92 kcal -Beidellite 48 - (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12H2O = 0.11Na+ + 0.11K+ + 0.055Mg+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ - log_k -45.272 +Beidellite 48 + (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12 H2O = 0.11 Na+ + 0.11 K+ + 0.055 Mg+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.272 delta_h 60.355 kcal -Chlorite14A 49 - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - log_k 68.38 +Chlorite14A 49 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + log_k 68.38 delta_h -151.494 kcal -Alunite 50 - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.4 +Alunite 50 + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.4 delta_h -50.25 kcal -Gibbsite 51 - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.11 +Gibbsite 51 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.11 delta_h -22.8 kcal -Boehmite 52 - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.584 +Boehmite 52 + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.584 delta_h -28.181 kcal -Pyrophyllite 53 - Al2Si4O10(OH)2 + 12H2O = 2Al(OH)4- + 4H4SiO4 + 2H+ - log_k -48.314 +Pyrophyllite 53 + Al2Si4O10(OH)2 + 12 H2O = 2 Al(OH)4- + 4 H4SiO4 + 2 H+ + log_k -48.314 -Phillipsite 54 - Na0.5K0.5AlSi3O8:H2O + 7H2O = 0.5Na+ +0.5K+ + Al(OH)4- + 3H4SiO4 - log_k -19.874 +Phillipsite 54 + Na0.5K0.5AlSi3O8:H2O + 7 H2O = 0.5 Na+ + 0.5 K+ + Al(OH)4- + 3 H4SiO4 + log_k -19.874 -Nahcolite 58 +Nahcolite 58 NaHCO3 = Na+ + HCO3- - log_k -0.548 - delta_h 3.720 kcal + log_k -0.548 + delta_h 3.72 kcal -Trona 59 - NaHCO3:Na2CO3:2H2O = 2H2O + 3Na+ + CO3-2 + HCO3- - log_k -0.795 - delta_h -18.0 kcal +Trona 59 + NaHCO3:Na2CO3:2H2O = 2 H2O + 3 Na+ + CO3-2 + HCO3- + log_k -0.795 + delta_h -18 kcal -Natron 60 - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 +Natron 60 + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 delta_h 15.745 kcal -Thermonatrite 61 - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.125 +Thermonatrite 61 + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.125 delta_h -2.802 kcal -Fluorite 62 - CaF2 = Ca+2 + 2F- - log_k -10.6 +Fluorite 62 + CaF2 = Ca+2 + 2 F- + log_k -10.6 delta_h 4.69 kcal - -analytical 66.348 0.0 -4298.2 -25.271 0.0 + -analytical 66.348 0 -4298.2 -25.271 0 -Montmorillonite-Ca 63 - Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 0.165Ca+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ - log_k -45.027 +Montmorillonite-Ca 63 + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.027 delta_h 58.373 kcal -Halite 64 - NaCl = Na+ + Cl- - log_k 1.582 +Halite 64 + NaCl = Na+ + Cl- + log_k 1.582 delta_h 0.918 kcal -Thenardite 65 - Na2SO4 = 2Na+ + SO4-2 - log_k -0.179 +Thenardite 65 + Na2SO4 = 2 Na+ + SO4-2 + log_k -0.179 delta_h -0.572 kcal -Mirabilite 66 - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 +Mirabilite 66 + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 delta_h 18.987 kcal -Mackinawite 67 - FeS + H+ = Fe+2 + HS- - log_k -4.648 +Mackinawite 67 + FeS + H+ = Fe+2 + HS- + log_k -4.648 -Siderite 94 - FeCO3 = Fe+2 + CO3-2 - log_k -10.89 +Siderite 94 + FeCO3 = Fe+2 + CO3-2 + log_k -10.89 delta_h -2.48 kcal -Hydroxyapatite 95 - Ca5(PO4)3OH + 4H+ = 5Ca+2 + 3HPO4-2 + H2O - log_k -3.421 +Hydroxyapatite 95 + Ca5(PO4)3OH + 4 H+ = 5 Ca+2 + 3 HPO4-2 + H2O + log_k -3.421 delta_h -36.155 kcal -Fluorapatite 96 - Ca5(PO4)3F + 3H+ = 5Ca+2 + 3HPO4-2 + F- - log_k -17.6 - delta_h -20.070 kcal +Fluorapatite 96 + Ca5(PO4)3F + 3 H+ = 5 Ca+2 + 3 HPO4-2 + F- + log_k -17.6 + delta_h -20.07 kcal -Chalcedony 97 - SiO2 + 2H2O = H4SiO4 - log_k -3.55 +Chalcedony 97 + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 delta_h 4.72 kcal - -analytical -0.09 0.0 -1032.0 0.0 0.0 + -analytical -0.09 0 -1032 0 0 -Magadiite 98 - NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 - log_k -14.3 +Magadiite 98 + NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4 + log_k -14.3 -Cristobalite 99 - SiO2 + 2H2O = H4SiO4 - log_k -3.587 +Cristobalite 99 + SiO2 + 2 H2O = H4SiO4 + log_k -3.587 delta_h 5.5 kcal -Silicagel 100 - SiO2 + 2H2O = H4SiO4 - log_k -3.018 - delta_h 4.440 kcal +Silicagel 100 + SiO2 + 2 H2O = H4SiO4 + log_k -3.018 + delta_h 4.44 kcal -Quartz 101 - SiO2 + 2H2O = H4SiO4 - log_k -3.98 +Quartz 101 + SiO2 + 2 H2O = H4SiO4 + log_k -3.98 delta_h 5.99 kcal - -analytical 0.41 0.0 -1309.0 0.0 0.0 + -analytical 0.41 0 -1309 0 0 -Vivianite 106 - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36.0 +Vivianite 106 + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 -Magnetite 107 - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.737 - delta_h -50.460 kcal +Magnetite 107 + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.737 + delta_h -50.46 kcal -Hematite 108 - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -4.008 +Hematite 108 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -4.008 delta_h -30.845 kcal -Maghemite 109 - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 +Maghemite 109 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 -Goethite 110 - FeOOH + 3H+ = Fe+3 + 2H2O - log_k -1.0 - delta_h -14.48 kcal +Goethite 110 + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k -1 + delta_h -14.48 kcal -Greenalite 111 - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2 H4SiO4 + H2O - log_k 20.810 +Greenalite 111 + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 -Fe(OH)3(a) 112 - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 4.891 +Fe(OH)3(a) 112 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 4.891 -Annite 113 - KFe3AlSi3O10(OH)2 + 10H2O = K+ + 3Fe+2 + Al(OH)4- + 3H4SiO4 + 6OH- - log_k -85.645 - delta_h 62.480 kcal +Annite 113 + KFe3AlSi3O10(OH)2 + 10 H2O = K+ + 3 Fe+2 + Al(OH)4- + 3 H4SiO4 + 6 OH- + log_k -85.645 + delta_h 62.48 kcal -Pyrite 114 - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.479 +Pyrite 114 + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.479 delta_h 11.3 kcal -Montmorillonite-BelleFourche 115 - (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10H2O = 0.09H+ + 0.09Na+ + 0.09K+ + 0.29Mg+2 + 0.24Fe+3 + 1.57Al(OH)4- + 3.93H4SiO4 - log_k -34.913 +Montmorillonite-BelleFourche 115 + (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10 H2O = 0.09 H+ + 0.09 Na+ + 0.09 K+ + 0.29 Mg+2 + 0.24 Fe+3 + 1.57 Al(OH)4- + 3.93 H4SiO4 + log_k -34.913 -Montmorillonite-Aberdeen 116 - (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16H2O + 0.84H+ = 0.14H+ + 0.14Na+ + 0.14K+ + 0.45Mg+2 + 0.33Fe+3 + 1.47Al(OH)4- + 3.82H4SiO4 - log_k -29.688 +Montmorillonite-Aberdeen 116 + (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16 H2O + 0.84 H+ = 0.14 H+ + 0.14 Na+ + 0.14 K+ + 0.45 Mg+2 + 0.33 Fe+3 + 1.47 Al(OH)4- + 3.82 H4SiO4 + log_k -29.688 -Huntite 117 - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -25.760 kcal +Huntite 117 + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -25.76 kcal -Greigite 118 - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 +Greigite 118 + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 -FeS(ppt) 119 - FeS + H+ = Fe+2 + HS- - log_k -3.915 +FeS(ppt) 119 + FeS + H+ = Fe+2 + HS- + log_k -3.915 -Chlorite7A 125 - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 +3H4SiO4 + 6H2O - log_k 71.752 +Chlorite7A 125 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + log_k 71.752 delta_h -155.261 kcal -Laumontite 128 - CaAl2Si4O12:4H2O + 8H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 - log_k -30.960 - delta_h 39.610 kcal +Laumontite 128 + CaAl2Si4O12:4H2O + 8 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 + log_k -30.96 + delta_h 39.61 kcal -Jarosite(ss) 133 - (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8H+ = 0.77K+ + 0.03Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -9.83 # WATEQ4F, Alpers and others, 1989 +Jarosite(ss) 133 + (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8 H+ = 0.77 K+ + 0.03 Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -9.83 # WATEQ4F, Alpers and others, 1989 -Mn2(SO4)3 134 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -39.060 kcal +Mn2(SO4)3 134 + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -39.06 kcal -Al(OH)3(a) 140 - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.8 +Al(OH)3(a) 140 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 delta_h -26.5 kcal -Prehnite 141 - Ca2Al2Si3O10(OH)2 + 8H2O + 2H+ = 2Ca+2 + 2Al(OH)4- + 3H4SiO4 - log_k -11.695 - delta_h 10.390 kcal +Prehnite 141 + Ca2Al2Si3O10(OH)2 + 8 H2O + 2 H+ = 2 Ca+2 + 2 Al(OH)4- + 3 H4SiO4 + log_k -11.695 + delta_h 10.39 kcal -Strontianite 142 - SrCO3 = Sr+2 + CO3-2 - log_k -9.271 +Strontianite 142 + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 delta_h -0.4 kcal - -analytical 155.0305 0.0 -7239.594 -56.58638 0.0 + -analytical 155.0305 0 -7239.594 -56.58638 0 -Celestite 143 - SrSO4 = Sr+2 + SO4-2 - log_k -6.63 +Celestite 143 + SrSO4 = Sr+2 + SO4-2 + log_k -6.63 delta_h -1.037 kcal - -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604. + -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604 -Barite 144 - BaSO4 = Ba+2 + SO4-2 - log_k -9.97 +Barite 144 + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 delta_h 6.35 kcal - -analytical 136.035 0.0 -7680.41 -48.595 0.0 + -analytical 136.035 0 -7680.41 -48.595 0 -Witherite 145 - BaCO3 = Ba+2 + CO3-2 - log_k -8.562 +Witherite 145 + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 delta_h 0.703 kcal - -analytical 607.642 0.121098 -20011.25 -236.4948 0.0 + -analytical 607.642 0.121098 -20011.25 -236.4948 0 -Strengite 146 - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -2.030 kcal +Strengite 146 + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -2.03 kcal -Leonhardite 147 - Ca2Al4Si8O24:7H2O + 17H2O = 2Ca+2 + 4Al(OH)4- + 8H4SiO4 - log_k -69.756 - delta_h 90.070 kcal +Leonhardite 147 + Ca2Al4Si8O24:7H2O + 17 H2O = 2 Ca+2 + 4 Al(OH)4- + 8 H4SiO4 + log_k -69.756 + delta_h 90.07 kcal -Nesquehonite 149 - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -5.621 +Nesquehonite 149 + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -5.621 delta_h -5.789 kcal -Artinite 150 - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 +Artinite 150 + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 delta_h -28.742 kcal -Sepiolite(d) 153 - Mg2Si3O7.5OH:3H2O+0.5H2O+4H+=2Mg+2 +3H4SiO4 - log_k 18.66 +Sepiolite(d) 153 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.66 -Diaspore 154 - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.879 +Diaspore 154 + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.879 delta_h -24.681 kcal -Wairakite 155 - CaAl2Si4O12:2H2O + 10H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 - log_k -26.708 - delta_h 26.140 kcal +Wairakite 155 + CaAl2Si4O12:2H2O + 10 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 + log_k -26.708 + delta_h 26.14 kcal -Fe(OH)2.7Cl.3 181 - Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3 Cl- - log_k -3.040 +Fe(OH)2.7Cl.3 181 + Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 -MnSO4 182 - MnSO4 = Mn+2 + SO4-2 - log_k 2.669 - delta_h -15.480 kcal +MnSO4 182 + MnSO4 = Mn+2 + SO4-2 + log_k 2.669 + delta_h -15.48 kcal -Pyrolusite 183 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 41.38 +Pyrolusite 183 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 41.38 delta_h -65.11 kcal -Birnessite 184 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 43.601 +Birnessite 184 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 43.601 -Nsutite 185 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 42.564 +Nsutite 185 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 42.564 -Bixbyite 186 - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.611 +Bixbyite 186 + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.611 delta_h -15.245 kcal -Hausmannite 187 - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.03 +Hausmannite 187 + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 delta_h -100.64 kcal -Pyrochroite 188 - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.2 +Pyrochroite 188 + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.2 -Manganite 189 - MnOOH + 3H+ + e- = Mn+2 + 2H2O - log_k 25.340 +Manganite 189 + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 -Rhodochrosite(d) 190 - MnCO3 = Mn+2 + CO3-2 - log_k -10.390 +Rhodochrosite(d) 190 + MnCO3 = Mn+2 + CO3-2 + log_k -10.39 -MnCl2:4H2O 191 - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.710 - delta_h 17.380 kcal +MnCl2:4H2O 191 + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.71 + delta_h 17.38 kcal -MnS(Green) 192 - MnS + H+ = Mn+2 + HS- - log_k 3.8 - delta_h -5.790 kcal +MnS(Green) 192 + MnS + H+ = Mn+2 + HS- + log_k 3.8 + delta_h -5.79 kcal -Mn3(PO4)2 193 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 2.120 kcal +Mn3(PO4)2 193 + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 2.12 kcal -MnHPO4 194 - MnHPO4 = Mn+2 + HPO4-2 - log_k -12.947 +MnHPO4 194 + MnHPO4 = Mn+2 + HPO4-2 + log_k -12.947 -Jarosite-Na 204 - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -5.280 - delta_h -36.180 kcal +Jarosite-Na 204 + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -5.28 + delta_h -36.18 kcal -Jarosite-K 205 - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -9.21 +Jarosite-K 205 + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -9.21 delta_h -31.28 kcal -CuMetal 223 - Cu = Cu+ + e- - log_k -8.760 - delta_h 17.130 kcal +CuMetal 223 + Cu = Cu+ + e- + log_k -8.76 + delta_h 17.13 kcal -Nantokite 224 - CuCl = Cu+ + Cl- - log_k -6.760 - delta_h 9.980 kcal +Nantokite 224 + CuCl = Cu+ + Cl- + log_k -6.76 + delta_h 9.98 kcal -CuF 225 - CuF = Cu+ + F- - log_k 7.080 - delta_h -12.370 kcal +CuF 225 + CuF = Cu+ + F- + log_k 7.08 + delta_h -12.37 kcal -Cuprite 226 - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.550 +Cuprite 226 + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.55 delta_h 6.245 kcal -Chalcocite 227 - Cu2S + H+ = 2Cu+ + HS- - log_k -34.619 - delta_h 49.350 kcal +Chalcocite 227 + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.619 + delta_h 49.35 kcal -Cu2SO4 228 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.950 - delta_h -4.560 kcal +Cu2SO4 228 + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -4.56 kcal -CuprousFerrite 229 - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.920 +CuprousFerrite 229 + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.92 delta_h -3.8 kcal -Melanothallite 230 - CuCl2 = Cu+2 + 2Cl- - log_k 3.730 - delta_h -12.320 kcal +Melanothallite 230 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.73 + delta_h -12.32 kcal -CuCO3 231 - CuCO3 = Cu+2 + CO3-2 - log_k -9.630 +CuCO3 231 + CuCO3 = Cu+2 + CO3-2 + log_k -9.63 -CuF2 232 - CuF2 = Cu+2 + 2F- - log_k -0.620 - delta_h -13.320 kcal +CuF2 232 + CuF2 = Cu+2 + 2 F- + log_k -0.62 + delta_h -13.32 kcal -CuF2:2H2O 233 - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.550 - delta_h -3.650 kcal +CuF2:2H2O 233 + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -3.65 kcal -Cu(OH)2 234 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.640 - delta_h -15.250 kcal +Cu(OH)2 234 + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.64 + delta_h -15.25 kcal -Malachite 235 - Cu2(OH)2CO3 + 3H+ = 2Cu+2 + 2H2O + HCO3- - log_k 5.150 - delta_h -19.760 kcal +Malachite 235 + Cu2(OH)2CO3 + 3 H+ = 2 Cu+2 + 2 H2O + HCO3- + log_k 5.15 + delta_h -19.76 kcal -Azurite 236 - Cu3(OH)2(CO3)2 + 4H+ = 3Cu+2 + 2H2O + 2HCO3- - log_k 3.750 - delta_h -30.870 kcal +Azurite 236 + Cu3(OH)2(CO3)2 + 4 H+ = 3 Cu+2 + 2 H2O + 2 HCO3- + log_k 3.75 + delta_h -30.87 kcal -Atacamite 237 - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.340 - delta_h -18.690 kcal +Atacamite 237 + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.34 + delta_h -18.69 kcal -Cu2(OH)3NO3 238 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.240 - delta_h -17.350 kcal +Cu2(OH)3NO3 238 + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.24 + delta_h -17.35 kcal -Antlerite 239 - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.290 +Antlerite 239 + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.29 -Brochantite 240 - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.340 +Brochantite 240 + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.34 -Langite 241 - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 16.790 - delta_h -39.610 kcal +Langite 241 + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 16.79 + delta_h -39.61 kcal -Tenorite 242 - CuO + 2H+ = Cu+2 + H2O - log_k 7.620 - delta_h -15.240 kcal +Tenorite 242 + CuO + 2 H+ = Cu+2 + H2O + log_k 7.62 + delta_h -15.24 kcal -CuOCuSO4 243 - CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 11.530 +CuOCuSO4 243 + CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 11.53 delta_h -35.575 kcal -Cu3(PO4)2 244 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.850 +Cu3(PO4)2 244 + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 -Cu3(PO4)2:3H2O 245 - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.120 +Cu3(PO4)2:3H2O 245 + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 -Covellite 246 - CuS + H+ = Cu+2 + HS- - log_k -22.270 - delta_h 24.010 kcal +Covellite 246 + CuS + H+ = Cu+2 + HS- + log_k -22.27 + delta_h 24.01 kcal -CuSO4 247 - CuSO4 = Cu+2 + SO4-2 - log_k 3.010 - delta_h -18.140 kcal +CuSO4 247 + CuSO4 = Cu+2 + SO4-2 + log_k 3.01 + delta_h -18.14 kcal -Chalcanthite 248 - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.640 - delta_h 1.440 kcal +Chalcanthite 248 + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 1.44 kcal -CupricFerrite 249 - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.880 - delta_h -38.690 kcal +CupricFerrite 249 + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.88 + delta_h -38.69 kcal -Chalcopyrite 250 - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.270 - delta_h 35.480 kcal +Chalcopyrite 250 + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 35.48 kcal -ZnMetal 265 - Zn = Zn+2 + 2e- - log_k 25.757 - delta_h -36.780 kcal +ZnMetal 265 + Zn = Zn+2 + 2 e- + log_k 25.757 + delta_h -36.78 kcal -Zn(BO2)2 266 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.290 +Zn(BO2)2 266 + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 -ZnCl2 267 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.030 - delta_h -17.480 kcal +ZnCl2 267 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.03 + delta_h -17.48 kcal -Smithsonite 268 - ZnCO3 = Zn+2 + CO3-2 - log_k -10.0 +Smithsonite 268 + ZnCO3 = Zn+2 + CO3-2 + log_k -10 delta_h -4.36 kcal -ZnCO3:H2O 269 - ZnCO3:H2O = Zn+2 + CO3-2 + H2O - log_k -10.260 +ZnCO3:H2O 269 + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 -ZnF2 270 - ZnF2 = Zn+2 + 2F- - log_k -1.520 - delta_h -13.080 kcal +ZnF2 270 + ZnF2 = Zn+2 + 2 F- + log_k -1.52 + delta_h -13.08 kcal -Zn(OH)2-a 271 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.450 +Zn(OH)2-a 271 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.45 -Zn(OH)2-c 272 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 +Zn(OH)2-c 272 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 -Zn(OH)2-b 273 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.750 +Zn(OH)2-b 273 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.75 -Zn(OH)2-g 274 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.710 +Zn(OH)2-g 274 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.71 -Zn(OH)2-e 275 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.5 +Zn(OH)2-e 275 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.5 -Zn2(OH)3Cl 276 - Zn2(OH)3Cl + 3H+= 2Zn+2 + 3H2O + Cl- - log_k 15.2 +Zn2(OH)3Cl 276 + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.2 -Zn5(OH)8Cl2 277 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 +Zn5(OH)8Cl2 277 + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 -Zn2(OH)2SO4 278 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 +Zn2(OH)2SO4 278 + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 -Zn4(OH)6SO4 279 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 +Zn4(OH)6SO4 279 + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 -Zn(NO3)2:6H2O 280 - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.440 - delta_h 5.510 kcal +Zn(NO3)2:6H2O 280 + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.44 + delta_h 5.51 kcal -ZnO(a) 281 - ZnO + 2H+ = Zn+2 + H2O - log_k 11.310 +ZnO(a) 281 + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.31 -Zincite(c) 282 - ZnO + 2H+ = Zn+2 + H2O - log_k 11.140 - delta_h -21.860 kcal +Zincite(c) 282 + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.14 + delta_h -21.86 kcal -Zn3O(SO4)2 283 - ZnO:2ZnSO4 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 19.020 - delta_h -62.0 kcal +Zn3O(SO4)2 283 + ZnO:2ZnSO4 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 19.02 + delta_h -62 kcal -Zn3(PO4)2:4w 284 - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -32.040 +Zn3(PO4)2:4w 284 + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -32.04 -ZnS(a) 285 - ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 3.670 kcal +ZnS(a) 285 + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 3.67 kcal -Sphalerite 286 - ZnS + H+ = Zn+2 + HS- - log_k -11.618 +Sphalerite 286 + ZnS + H+ = Zn+2 + HS- + log_k -11.618 delta_h 8.25 kcal -Wurtzite 287 - ZnS + H+ = Zn+2 + HS- - log_k -9.682 - delta_h 5.060 kcal +Wurtzite 287 + ZnS + H+ = Zn+2 + HS- + log_k -9.682 + delta_h 5.06 kcal -ZnSiO3 288 - ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 - log_k 2.930 - delta_h -18.270 kcal +ZnSiO3 288 + ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4 + log_k 2.93 + delta_h -18.27 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - log_k 15.33 +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + log_k 15.33 delta_h -33.37 kcal -Zincosite 290 - ZnSO4 = Zn+2 + SO4-2 - log_k 3.010 +Zincosite 290 + ZnSO4 = Zn+2 + SO4-2 + log_k 3.01 delta_h -19.2 kcal -ZnSO4:H2O 291 - ZnSO4:H2O = Zn+2 + SO4-2 + H2O - log_k -0.570 - delta_h -10.640 kcal +ZnSO4:H2O 291 + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.57 + delta_h -10.64 kcal -Bianchite 292 - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.160 kcal +Bianchite 292 + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.16 kcal -Goslarite 293 - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -1.960 +Goslarite 293 + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -1.96 delta_h 3.3 kcal -CdMetal 312 - Cd = Cd+2 + 2e- - log_k 13.490 - delta_h -18.0 kcal +CdMetal 312 + Cd = Cd+2 + 2 e- + log_k 13.49 + delta_h -18 kcal -Cd(gamma) 313 - Cd = Cd+2 + 2e- - log_k 13.590 - delta_h -18.140 kcal +Cd(gamma) 313 + Cd = Cd+2 + 2 e- + log_k 13.59 + delta_h -18.14 kcal -Cd(BO2)2 314 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.840 +Cd(BO2)2 314 + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 -Otavite 315 - CdCO3 = Cd+2 + CO3-2 - log_k -12.1 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 delta_h -0.019 kcal -CdCl2 316 - CdCl2 = Cd+2 + 2Cl- - log_k -0.68 +CdCl2 316 + CdCl2 = Cd+2 + 2 Cl- + log_k -0.68 delta_h -4.47 kcal -CdCl2:H2O 317 - CdCl2:H2O = Cd+2 + 2Cl- + H2O - log_k -1.71 +CdCl2:H2O 317 + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.71 delta_h -1.82 kcal -CdCl2:2.5H2O 318 - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.940 - delta_h 1.710 kcal +CdCl2:2.5H2O 318 + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.94 + delta_h 1.71 kcal -CdF2 319 - CdF2 = Cd+2 + 2F- - log_k -2.980 - delta_h -9.720 kcal +CdF2 319 + CdF2 = Cd+2 + 2 F- + log_k -2.98 + delta_h -9.72 kcal -Cd(OH)2(a) 320 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.730 - delta_h -20.770 kcal +Cd(OH)2(a) 320 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -20.77 kcal -Cd(OH)2 321 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.65 +Cd(OH)2 321 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.65 -CdOHCl 322 - CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.520 +CdOHCl 322 + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.52 delta_h -7.407 kcal -Cd3(OH)4SO4 323 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.560 +Cd3(OH)4SO4 323 + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 -Cd3(OH)2(SO4)2 324 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.710 +Cd3(OH)2(SO4)2 324 + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 -Cd4(OH)6SO4 325 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 +Cd4(OH)6SO4 325 + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 -Monteponite 326 - CdO + 2H+ = Cd+2 + H2O - log_k 13.770 - delta_h -24.760 kcal +Monteponite 326 + CdO + 2 H+ = Cd+2 + H2O + log_k 13.77 + delta_h -24.76 kcal -Cd3(PO4)2 327 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 +Cd3(PO4)2 327 + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - log_k 9.06 +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + log_k 9.06 delta_h -16.63 kcal -CdSO4 329 - CdSO4 = Cd+2 + SO4-2 - log_k -0.1 +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 delta_h -14.74 kcal -CdSO4:H2O 330 - CdSO4:H2O = Cd+2 + SO4-2 + H2O - log_k -1.657 - delta_h -7.520 kcal +CdSO4:H2O 330 + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.657 + delta_h -7.52 kcal -CdSO4:2.7H2O 331 - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 +CdSO4:2.7H2O 331 + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 delta_h -4.3 kcal -Greenockite 332 - CdS + H+ = Cd+2 + HS- - log_k -15.930 - delta_h 16.360 kcal +Greenockite 332 + CdS + H+ = Cd+2 + HS- + log_k -15.93 + delta_h 16.36 kcal -JarositeH 337 - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -5.390 - delta_h -55.150 kcal +JarositeH 337 + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -5.39 + delta_h -55.15 kcal -AlumK 338 - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.170 - delta_h 7.220 kcal +AlumK 338 + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 7.22 kcal -Melanterite 339 - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.209 +Melanterite 339 + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.209 delta_h 4.91 kcal - -analytical 1.447 -0.004153 0.0 0.0 -214949.0 + -analytical 1.447 -0.004153 0 0 -214949 -Epsomite 340 - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.140 - delta_h 2.820 kcal +Epsomite 340 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.14 + delta_h 2.82 kcal -PbMetal 360 - Pb = Pb+2 + 2e- - log_k 4.270 +PbMetal 360 + Pb = Pb+2 + 2 e- + log_k 4.27 delta_h 0.4 kcal -Pb(BO2)2 361 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 7.610 +Pb(BO2)2 361 + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 7.61 delta_h -5.8 kcal -Cotunnite 362 - PbCl2 = Pb+2 + 2Cl- - log_k -4.770 +Cotunnite 362 + PbCl2 = Pb+2 + 2 Cl- + log_k -4.77 delta_h 5.6 kcal -Matlockite 363 - PbClF = Pb+2 + Cl- + F- - log_k -9.430 - delta_h 7.950 kcal +Matlockite 363 + PbClF = Pb+2 + Cl- + F- + log_k -9.43 + delta_h 7.95 kcal -Phosgenite 364 - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.810 +Phosgenite 364 + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 -Cerussite 365 - PbCO3 = Pb+2 + CO3-2 - log_k -13.13 +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 delta_h 4.86 kcal -PbF2 366 - PbF2 = Pb+2 + 2F- - log_k -7.440 +PbF2 366 + PbF2 = Pb+2 + 2 F- + log_k -7.44 delta_h -0.7 kcal -Massicot 367 - PbO + 2H+ = Pb+2 + H2O - log_k 12.910 - delta_h -16.780 kcal +Massicot 367 + PbO + 2 H+ = Pb+2 + H2O + log_k 12.91 + delta_h -16.78 kcal -Litharge 368 - PbO + 2H+ = Pb+2 + H2O - log_k 12.720 - delta_h -16.380 kcal +Litharge 368 + PbO + 2 H+ = Pb+2 + H2O + log_k 12.72 + delta_h -16.38 kcal -PbO:0.3H2O 369 - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.980 +PbO:0.3H2O 369 + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 -Pb2OCO3 370 - PbO:PbCO3 + 2H+ = 2Pb+2 + CO3-2 + H2O - log_k -0.5 - delta_h -11.460 kcal +Pb2OCO3 370 + PbO:PbCO3 + 2 H+ = 2 Pb+2 + CO3-2 + H2O + log_k -0.5 + delta_h -11.46 kcal -Larnakite 371 - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.280 - delta_h -6.440 kcal +Larnakite 371 + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.28 + delta_h -6.44 kcal -Pb3O2SO4 372 - PbSO4:2PbO + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.4 - delta_h -20.750 kcal +Pb3O2SO4 372 + PbSO4:2PbO + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.4 + delta_h -20.75 kcal -Pb4O3SO4 373 - PbSO4:3PbO + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 22.1 - delta_h -35.070 kcal +Pb4O3SO4 373 + PbSO4:3PbO + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 22.1 + delta_h -35.07 kcal -PbHPO4 374 - PbHPO4 = Pb+2 + HPO4-2 - log_k -11.460 - delta_h 7.040 kcal +PbHPO4 374 + PbHPO4 = Pb+2 + HPO4-2 + log_k -11.46 + delta_h 7.04 kcal -Pb3(PO4)2 375 - Pb3(PO4)2 + 2H+ = 3Pb+2 + 2HPO4-2 - log_k -19.670 - delta_h -1.670 kcal +Pb3(PO4)2 375 + Pb3(PO4)2 + 2 H+ = 3 Pb+2 + 2 HPO4-2 + log_k -19.67 + delta_h -1.67 kcal -Clpyromorphite 376 - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.430 +Clpyromorphite 376 + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 -Hxypyromorphite 377 - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.790 +Hxypyromorphite 377 + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 -Pb3O2CO3 378 - PbCO3:2PbO + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.020 - delta_h -26.430 kcal +Pb3O2CO3 378 + PbCO3:2PbO + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -26.43 kcal -Plumbogummite 379 - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.790 +Plumbogummite 379 + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 -Hinsdalite 380 - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 +Hinsdalite 380 + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 -Tsumebite 381 - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.790 +Tsumebite 381 + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 -PbSiO3 382 - PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 - log_k 7.320 - delta_h -9.260 kcal +PbSiO3 382 + PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4 + log_k 7.32 + delta_h -9.26 kcal -Pb2SiO4 383 - Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 - log_k 19.760 - delta_h -26.0 kcal +Pb2SiO4 383 + Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4 + log_k 19.76 + delta_h -26 kcal -Anglesite 384 - PbSO4 = Pb+2 + SO4-2 - log_k -7.79 +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 delta_h 2.15 kcal -Galena 385 - PbS + H+ = Pb+2 + HS- - log_k -12.780 +Galena 385 + PbS + H+ = Pb+2 + HS- + log_k -12.78 delta_h 19.4 kcal -Plattnerite 386 - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.3 - delta_h -70.730 kcal +Plattnerite 386 + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.3 + delta_h -70.73 kcal -Pb2O3 387 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.040 +Pb2O3 387 + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 -Minium 388 - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.690 - delta_h -102.760 kcal +Minium 388 + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.69 + delta_h -102.76 kcal -Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 delta_h -13.99 kcal -Laurionite 390 - PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 +Laurionite 390 + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 -Pb2(OH)3Cl 391 - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 +Pb2(OH)3Cl 391 + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 -Hydrocerussite 392 - Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O - log_k -17.460 +Hydrocerussite 392 + Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O + log_k -17.46 -Pb2O(OH)2 393 - PbO:Pb(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.2 +Pb2O(OH)2 393 + PbO:Pb(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.2 -Pb4(OH)6SO4 394 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 +Pb4(OH)6SO4 394 + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 -SiO2(a) 395 - SiO2 + 2H2O = H4SiO4 - log_k -2.71 +SiO2(a) 395 + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 delta_h 3.34 kcal - -analytical -0.26 0.0 -731.0 0.0 0.0 + -analytical -0.26 0 -731 0 0 -FCO3Apatite 396 - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 39.390 kcal +FCO3Apatite 396 + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 39.39 kcal -BaF2 398 - BaF2 = Ba+2 + 2F- - log_k -5.760 - delta_h 1.0 kcal +BaF2 398 + BaF2 = Ba+2 + 2 F- + log_k -5.76 + delta_h 1 kcal -SrF2 399 - SrF2 = Sr+2 + 2F- - log_k -8.540 - delta_h 1.250 kcal +SrF2 399 + SrF2 = Sr+2 + 2 F- + log_k -8.54 + delta_h 1.25 kcal -Dolomite 401 - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17.09 +Dolomite 401 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 delta_h -9.436 kcal -Sulfur 402 - S + 2e- = S-2 - log_k -15.026 +Sulfur 402 + S + 2 e- = S-2 + log_k -15.026 delta_h 7.9 kcal -NiCO3 410 - NiCO3 = Ni+2 + CO3-2 - log_k -6.840 - delta_h -9.940 kcal +NiCO3 410 + NiCO3 = Ni+2 + CO3-2 + log_k -6.84 + delta_h -9.94 kcal -Ni(OH)2 411 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 10.8 - delta_h 30.450 kcal +Ni(OH)2 411 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 10.8 + delta_h 30.45 kcal -Ni4(OH)6SO4 412 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32.0 +Ni4(OH)6SO4 412 + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 -Bunsenite 413 - NiO + 2H+ = Ni+2 + H2O - log_k 12.450 - delta_h -23.920 kcal +Bunsenite 413 + NiO + 2 H+ = Ni+2 + H2O + log_k 12.45 + delta_h -23.92 kcal -Ni3(PO4)2 414 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 +Ni3(PO4)2 414 + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 -Millerite 415 - NiS + H+ = Ni+2 + HS- - log_k -8.042 +Millerite 415 + NiS + H+ = Ni+2 + HS- + log_k -8.042 delta_h 2.5 kcal -Retgersite 416 - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.040 +Retgersite 416 + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 delta_h 1.1 kcal -Morenosite 417 - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.360 - delta_h 2.940 kcal +Morenosite 417 + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.36 + delta_h 2.94 kcal -Ni2SiO4 418 - Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 - log_k 14.540 - delta_h -33.360 kcal +Ni2SiO4 418 + Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4 + log_k 14.54 + delta_h -33.36 kcal -Fe3(OH)8 419 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 +Fe3(OH)8 419 + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 -Dioptase 420 - CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 - log_k 6.5 - delta_h -8.960 kcal +Dioptase 420 + CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4 + log_k 6.5 + delta_h -8.96 kcal -AgMetal 437 - Ag = Ag+ + e- - log_k -13.510 +AgMetal 437 + Ag = Ag+ + e- + log_k -13.51 delta_h 25.234 kcal -Bromyrite 438 - AgBr = Ag+ + Br- - log_k -12.270 - delta_h 20.170 kcal +Bromyrite 438 + AgBr = Ag+ + Br- + log_k -12.27 + delta_h 20.17 kcal -Cerargyrite 439 - AgCl = Ag+ + Cl- - log_k -9.750 +Cerargyrite 439 + AgCl = Ag+ + Cl- + log_k -9.75 delta_h 15.652 kcal -Ag2CO3 440 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.070 - delta_h 9.530 kcal +Ag2CO3 440 + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.07 + delta_h 9.53 kcal -AgF:4H2O 441 - AgF:4H2O = Ag+ + F- + 4H2O - log_k 0.550 - delta_h 4.270 kcal +AgF:4H2O 441 + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 0.55 + delta_h 4.27 kcal -Iodyrite 442 - AgI = Ag+ + I- - log_k -16.070 - delta_h 26.820 kcal +Iodyrite 442 + AgI = Ag+ + I- + log_k -16.07 + delta_h 26.82 kcal -Ag2O 443 - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.580 - delta_h -10.430 kcal +Ag2O 443 + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.58 + delta_h -10.43 kcal -Ag3PO4 444 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.550 +Ag3PO4 444 + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.55 -Acanthite 445 - Ag2S + H+ = 2Ag+ + HS- - log_k -36.050 +Acanthite 445 + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.05 delta_h 53.3 kcal -Ag2SO4 446 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.920 - delta_h 4.250 kcal +Ag2SO4 446 + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.92 + delta_h 4.25 kcal -CuBr 459 - CuBr = Cu+ + Br- - log_k -8.210 - delta_h 13.080 kcal +CuBr 459 + CuBr = Cu+ + Br- + log_k -8.21 + delta_h 13.08 kcal -CuI 460 - CuI = Cu+ + I- - log_k -11.890 - delta_h 20.140 kcal +CuI 460 + CuI = Cu+ + I- + log_k -11.89 + delta_h 20.14 kcal -ZnBr2:2H2O 461 - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.210 - delta_h -7.510 kcal +ZnBr2:2H2O 461 + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.21 + delta_h -7.51 kcal -ZnI2 462 - ZnI2 = Zn+2 + 2I- - log_k 7.230 - delta_h -13.440 kcal +ZnI2 462 + ZnI2 = Zn+2 + 2 I- + log_k 7.23 + delta_h -13.44 kcal -CdBr2:4H2O 463 - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.420 - delta_h 7.230 kcal +CdBr2:4H2O 463 + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.42 + delta_h 7.23 kcal -CdI2 464 - CdI2 = Cd+2 + 2I- - log_k -3.610 - delta_h 4.080 kcal +CdI2 464 + CdI2 = Cd+2 + 2 I- + log_k -3.61 + delta_h 4.08 kcal -PbBr2 465 - PbBr2 = Pb+2 + 2Br- - log_k -5.180 +PbBr2 465 + PbBr2 = Pb+2 + 2 Br- + log_k -5.18 delta_h 8.1 kcal -PbBrF 466 - PbBrF = Pb+2 + Br- + F- - log_k -8.490 +PbBrF 466 + PbBrF = Pb+2 + Br- + F- + log_k -8.49 -PbI2 467 - PbI2 = Pb+2 + 2I- - log_k -8.070 - delta_h 15.160 kcal +PbI2 467 + PbI2 = Pb+2 + 2 I- + log_k -8.07 + delta_h 15.16 kcal -Jurbanite 471 - AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.230 +Jurbanite 471 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 -Basaluminite 472 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 +Basaluminite 472 + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 -As_native 557 - As + 3H2O = H3AsO3 + 3H+ + 3e- - log_k -12.532 - delta_h 115.131 kJ +As_native 557 + As + 3 H2O = H3AsO3 + 3 H+ + 3 e- + log_k -12.532 + delta_h 115.131 kJ -As2O5(cr) 488 - As2O5 + 3H2O = 2H3AsO4 - log_k 8.228 - delta_h -31.619 kJ +As2O5(cr) 488 + As2O5 + 3 H2O = 2 H3AsO4 + log_k 8.228 + delta_h -31.619 kJ -AlAsO4:2H2O 489 - AlAsO4:2H2O = Al+3 + AsO4-3 + 2H2O - log_k -15.837 +AlAsO4:2H2O 489 + AlAsO4:2H2O = Al+3 + AsO4-3 + 2 H2O + log_k -15.837 -Ca3(AsO4)2:4w 490 - Ca3(AsO4)2:4H2O = 3Ca+2 + 2AsO4-3 + 4H2O - log_k -18.905 +Ca3(AsO4)2:4w 490 + Ca3(AsO4)2:4H2O = 3 Ca+2 + 2 AsO4-3 + 4 H2O + log_k -18.905 -Cu3(AsO4)2:6w 491 - Cu3(AsO4)2:6H2O = 3Cu+2 + 2AsO4-3 + 6H2O - log_k -35.123 +Cu3(AsO4)2:6w 491 + Cu3(AsO4)2:6H2O = 3 Cu+2 + 2 AsO4-3 + 6 H2O + log_k -35.123 -Scorodite 492 - FeAsO4:2H2O = Fe+3 + AsO4-3 + 2H2O - log_k -20.249 +Scorodite 492 + FeAsO4:2H2O = Fe+3 + AsO4-3 + 2 H2O + log_k -20.249 -Mn3(AsO4)2:8H2O 493 - Mn3(AsO4)2:8H2O = 3Mn+2 + 2AsO4-3 + 8H2O - log_k -28.707 +Mn3(AsO4)2:8H2O 493 + Mn3(AsO4)2:8H2O = 3 Mn+2 + 2 AsO4-3 + 8 H2O + log_k -28.707 -Ni3(AsO4)2:8H2O 494 - Ni3(AsO4)2:8H2O = 3Ni+2 + 2AsO4-3 + 8H2O - log_k -25.511 +Ni3(AsO4)2:8H2O 494 + Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O + log_k -25.511 -Pb3(AsO4)2 495 - Pb3(AsO4)2 = 3Pb+2 + 2AsO4-3 - log_k -35.403 +Pb3(AsO4)2 495 + Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3 + log_k -35.403 -Zn3(AsO4)2:2.5w 496 - Zn3(AsO4)2:2.5H2O = 3Zn+2 + 2AsO4-3 + 2.5H2O - log_k -27.546 +Zn3(AsO4)2:2.5w 496 + Zn3(AsO4)2:2.5H2O = 3 Zn+2 + 2 AsO4-3 + 2.5 H2O + log_k -27.546 -Arsenolite 497 -# As4O6 + 6H2O = 4H3AsO3 +Arsenolite 497 +# As4O6 + 6H2O = 4H3AsO3 # log_k -2.801 # delta_h 14.330 kcal - As2O3 + 3H2O = 2H3AsO3 - log_k -1.38 - delta_h 30.041 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.38 + delta_h 30.041 kJ -Claudetite 498 -# As4O6 + 6H2O = 4H3AsO3 +Claudetite 498 +# As4O6 + 6H2O = 4H3AsO3 # log_k -3.065 # delta_h 13.290 kcal - As2O3 + 3H2O = 2H3AsO3 - log_k -1.34 - delta_h 28.443 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.34 + delta_h 28.443 kJ -AsI3 499 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.155 +AsI3 499 + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.155 delta_h 1.875 kcal -Orpiment 500 - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ +Orpiment 500 + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ # log_k -60.971 # delta_h 82.890 kcal - log_k -46.3 - delta_h 263.1 kJ + log_k -46.3 + delta_h 263.1 kJ -As2S3(am) 132 - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -44.9 - delta_h 244.2 kJ +As2S3(am) 132 + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -44.9 + delta_h 244.2 kJ -Realgar 501 - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- +Realgar 501 + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- # log_k -19.747 # delta_h 30.545 kcal - log_k -19.944 - delta_h 129.2625 kJ + log_k -19.944 + delta_h 129.2625 kJ -BlaubleiI 533 - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 +BlaubleiI 533 + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 -BlaubleiII 534 - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 +BlaubleiII 534 + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 -Anilite 535 - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 +Anilite 535 + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 delta_h 43.535 kcal -Djurleite 536 - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.920 +Djurleite 536 + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 delta_h 47.881 kcal -Portlandite 539 - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.8 - delta_h -31.0 kcal +Portlandite 539 + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.8 + delta_h -31 kcal -Ba3(AsO4)2 541 - Ba3(AsO4)2 = 3Ba+2 + 2AsO4-3 - log_k -50.110 +Ba3(AsO4)2 541 + Ba3(AsO4)2 = 3 Ba+2 + 2 AsO4-3 + log_k -50.11 delta_h 9.5 kcal -Se(s) 550 - Se + H+ + 2e- = HSe- - log_k -17.322 +Se(s) 550 + Se + H+ + 2 e- = HSe- + log_k -17.322 #SemetalSe4 551 -# Se + 3H2O = SeO3-2 + 6H+ + 4e- +# Se + 3H2O = SeO3-2 + 6H+ + 4e- # log_k -59.836 -FeSe2 552 - FeSe2 + 2H+ + 2e- = Fe+2 + 2HSe- - log_k -18.580 +FeSe2 552 + FeSe2 + 2 H+ + 2 e- = Fe+2 + 2 HSe- + log_k -18.58 -SeO2 553 - SeO2 + H2O = SeO3-2 + 2H+ - log_k -8.380 +SeO2 553 + SeO2 + H2O = SeO3-2 + 2 H+ + log_k -8.38 -CaSeO3 554 - CaSeO3 = Ca+2 + SeO3-2 - log_k -5.6 +CaSeO3 554 + CaSeO3 = Ca+2 + SeO3-2 + log_k -5.6 -BaSeO3 555 - BaSeO3 = Ba+2 + SeO3-2 - log_k -6.390 +BaSeO3 555 + BaSeO3 = Ba+2 + SeO3-2 + log_k -6.39 -Fe2(SeO3)3 556 - Fe2(SeO3)3 = 2Fe+3 + 3SeO3-2 - log_k -35.430 +Fe2(SeO3)3 556 + Fe2(SeO3)3 = 2 Fe+3 + 3 SeO3-2 + log_k -35.43 -Rhodochrosite 564 - MnCO3 = Mn+2 + CO3-2 - log_k -11.13 +Rhodochrosite 564 + MnCO3 = Mn+2 + CO3-2 + log_k -11.13 delta_h -1.43 kcal -Na4UO2(CO3)3 571 - Na4UO2(CO3)3 = 4Na+ + UO2+2 + 3CO3-2 - log_k -16.290 +Na4UO2(CO3)3 571 + Na4UO2(CO3)3 = 4 Na+ + UO2+2 + 3 CO3-2 + log_k -16.29 -Uraninite(c) 573 - UO2 + 4H+ = U+4 + 2H2O - log_k -4.8 - delta_h -18.610 kcal +Uraninite(c) 573 + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8 + delta_h -18.61 kcal -UO2(a) 574 - UO2 + 4H+ = U+4 + 2H2O - log_k 0.1 +UO2(a) 574 + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.1 -U4O9(c) 575 - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.384 +U4O9(c) 575 + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.384 delta_h -101.235 kcal -U3O8(c) 576 - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 20.530 - delta_h -116.0 kcal +U3O8(c) 576 + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 20.53 + delta_h -116 kcal -Coffinite 577 - USiO4 + 4H+ = U+4 + H4SiO4 - log_k -7.670 +Coffinite 577 + USiO4 + 4 H+ = U+4 + H4SiO4 + log_k -7.67 delta_h -11.6 kcal -UF4(c) 584 - UF4 = U+4 + 4F- - log_k -18.606 +UF4(c) 584 + UF4 = U+4 + 4 F- + log_k -18.606 delta_h -18.9 kcal -UF4:2.5H2O 585 - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -27.570 +UF4:2.5H2O 585 + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -27.57 delta_h -0.588 kcal -U(OH)2SO4 591 - U(OH)2SO4 + 2H+ = U+4 + SO4-2 + 2H2O - log_k -3.2 +U(OH)2SO4 591 + U(OH)2SO4 + 2 H+ = U+4 + SO4-2 + 2 H2O + log_k -3.2 -UO2HPO4:4H2O 592 - UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4H2O - log_k -11.850 +UO2HPO4:4H2O 592 + UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4 H2O + log_k -11.85 -U(HPO4)2:4H2O 593 - U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O - log_k -55.3 - delta_h 3.840 kcal +U(HPO4)2:4H2O 593 + U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O + log_k -55.3 + delta_h 3.84 kcal -Ningyoite 594 - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -2.270 kcal +Ningyoite 594 + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -2.27 kcal -UO3(gamma) 599 - UO3 + 2H+ = UO2+2 + H2O - log_k 7.719 +UO3(gamma) 599 + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.719 delta_h -19.315 kcal -Gummite 600 - UO3 + 2H+ = UO2+2 + H2O - log_k 10.403 +Gummite 600 + UO3 + 2 H+ = UO2+2 + H2O + log_k 10.403 delta_h -23.015 kcal -B-UO2(OH)2 601 - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.544 - delta_h -13.730 kcal +B-UO2(OH)2 601 + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.544 + delta_h -13.73 kcal -Schoepite 602 - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.404 +Schoepite 602 + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.404 delta_h -12.045 kcal -Rutherfordine 606 - UO2CO3 = UO2+2 + CO3-2 - log_k -14.450 - delta_h -1.440 kcal +Rutherfordine 606 + UO2CO3 = UO2+2 + CO3-2 + log_k -14.45 + delta_h -1.44 kcal -(UO2)3(PO4)2:4w 619 - (UO2)3(PO4)2:4H2O = 3UO2+2 + 2PO4-3 + 4H2O - log_k -37.4 +(UO2)3(PO4)2:4w 619 + (UO2)3(PO4)2:4H2O = 3 UO2+2 + 2 PO4-3 + 4 H2O + log_k -37.4 delta_h 41.5 kcal -H-Autunite 620 - H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 - log_k -47.931 +H-Autunite 620 + H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3 + log_k -47.931 delta_h -3.6 kcal -Na-Autunite 621 - Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 - log_k -47.409 - delta_h -0.460 kcal +Na-Autunite 621 + Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3 + log_k -47.409 + delta_h -0.46 kcal -K-Autunite 622 - K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 - log_k -48.244 - delta_h 5.860 kcal +K-Autunite 622 + K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3 + log_k -48.244 + delta_h 5.86 kcal -Uramphite 623 - (NH4)2(UO2)2(PO4)2 = 2NH4+ + 2UO2+2 + 2PO4-3 - log_k -51.749 +Uramphite 623 + (NH4)2(UO2)2(PO4)2 = 2 NH4+ + 2 UO2+2 + 2 PO4-3 + log_k -51.749 delta_h 9.7 kcal -Saleeite 624 - Mg(UO2)2(PO4)2 = Mg+2 + 2UO2+2 + 2PO4-3 - log_k -43.646 - delta_h -20.180 kcal +Saleeite 624 + Mg(UO2)2(PO4)2 = Mg+2 + 2 UO2+2 + 2 PO4-3 + log_k -43.646 + delta_h -20.18 kcal -Autunite 625 - Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3 - log_k -43.927 - delta_h -14.340 kcal +Autunite 625 + Ca(UO2)2(PO4)2 = Ca+2 + 2 UO2+2 + 2 PO4-3 + log_k -43.927 + delta_h -14.34 kcal -Sr-Autunite 626 - Sr(UO2)2(PO4)2 = Sr+2 + 2UO2+2 + 2PO4-3 - log_k -44.457 - delta_h -13.050 kcal +Sr-Autunite 626 + Sr(UO2)2(PO4)2 = Sr+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.457 + delta_h -13.05 kcal -Uranocircite 627 - Ba(UO2)2(PO4)2 = Ba+2 + 2UO2+2 + 2PO4-3 - log_k -44.631 +Uranocircite 627 + Ba(UO2)2(PO4)2 = Ba+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.631 delta_h -10.1 kcal -Bassetite 628 - Fe(UO2)2(PO4)2 = Fe+2 + 2UO2+2 + 2PO4-3 - log_k -44.485 +Bassetite 628 + Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.485 delta_h -19.9 kcal -Torbernite 629 - Cu(UO2)2(PO4)2 = Cu+2 + 2UO2+2 + 2PO4-3 - log_k -45.279 +Torbernite 629 + Cu(UO2)2(PO4)2 = Cu+2 + 2 UO2+2 + 2 PO4-3 + log_k -45.279 delta_h -15.9 kcal -Przhevalskite 630 - Pb(UO2)2(PO4)2 = Pb+2 + 2UO2+2 + 2PO4-3 - log_k -44.365 - delta_h -11.0 kcal +Przhevalskite 630 + Pb(UO2)2(PO4)2 = Pb+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.365 + delta_h -11 kcal -Uranophane 632 - Ca(UO2)2(SiO3OH)2 + 6H+ = Ca+2 + 2UO2+2 + 2H4SiO4 - log_k 17.489 +Uranophane 632 + Ca(UO2)2(SiO3OH)2 + 6 H+ = Ca+2 + 2 UO2+2 + 2 H4SiO4 + log_k 17.489 -CO2(g) - CO2 = CO2 - log_k -1.468 +CO2(g) + CO2 = CO2 + log_k -1.468 delta_h -4.776 kcal - -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365 O2(g) - O2 = O2 + O2 = O2 # log_k -2.960 # delta_h -1.844 kcal # log K from llnl.dat Aug 23, 2005 - log_k -2.8983 - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + log_k -2.8983 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 H2(g) - H2 = H2 - log_k -3.150 + H2 = H2 + log_k -3.15 delta_h -1.759 kcal N2(g) - N2 = N2 - log_k -3.260 + N2 = N2 + log_k -3.26 delta_h -1.358 kcal H2S(g) - H2S = H2S - log_k -0.997 - delta_h -4.570 kcal + H2S = H2S + log_k -0.997 + delta_h -4.57 kcal CH4(g) - CH4 = CH4 - log_k -2.860 + CH4 = CH4 + log_k -2.86 delta_h -3.373 kcal NH3(g) - NH3 = NH3 - log_k 1.770 - delta_h -8.170 kcal + NH3 = NH3 + log_k 1.77 + delta_h -8.17 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 + log_k 0 K+ + X- = KX - log_k 0.7 + log_k 0.7 Li+ + X- = LiX - log_k -0.08 + log_k -0.08 H+ + X- = HX - log_k 1.0 + log_k 1 NH4+ + X- = NH4X - log_k 0.6 + log_k 0.6 - Ca+2 + 2X- = CaX2 - log_k 0.8 + Ca+2 + 2 X- = CaX2 + log_k 0.8 - Mg+2 + 2X- = MgX2 - log_k 0.6 + Mg+2 + 2 X- = MgX2 + log_k 0.6 - Sr+2 + 2X- = SrX2 - log_k 0.91 + Sr+2 + 2 X- = SrX2 + log_k 0.91 - Ba+2 + 2X- = BaX2 - log_k 0.91 + Ba+2 + 2 X- = BaX2 + log_k 0.91 - Mn+2 + 2X- = MnX2 - log_k 0.52 + Mn+2 + 2 X- = MnX2 + log_k 0.52 - Fe+2 + 2X- = FeX2 - log_k 0.44 + Fe+2 + 2 X- = FeX2 + log_k 0.44 - Cu+2 + 2X- = CuX2 - log_k 0.6 + Cu+2 + 2 X- = CuX2 + log_k 0.6 - Zn+2 + 2X- = ZnX2 - log_k 0.8 + Zn+2 + 2 X- = ZnX2 + log_k 0.8 - Cd+2 + 2X- = CdX2 - log_k 0.8 + Cd+2 + 2 X- = CdX2 + log_k 0.8 - Pb+2 + 2X- = PbX2 - log_k 1.05 + Pb+2 + 2 X- = PbX2 + log_k 1.05 - Al+3 + 3X- = AlX3 - log_k 0.67 + Al+3 + 3 X- = AlX3 + log_k 0.67 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES -# All surface data from +# All surface data from # Dzombak and Morel, 1990 # # # Acid-base data from table 5.7 # -# strong binding site--Hfo_s, +# strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### # CATIONS # @@ -3552,64 +3556,64 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 + log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Silver Hfo_sOH + Ag+ = Hfo_sOAg + H+ - log_k -1.72 + log_k -1.72 Hfo_wOH + Ag+ = Hfo_wOAg + H+ - log_k -5.3 # table 10.5 + log_k -5.3 # table 10.5 # Nickel Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.37 + log_k 0.37 Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 # table 10.5 + log_k -2.5 # table 10.5 # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 + log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.91 + log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 + log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 + log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 + log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 # table 10.5 + log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 + log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 # table 10.5 + log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -3619,17 +3623,17 @@ SURFACE_SPECIES # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Uranyl Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+ - log_k 5.2 # table 10.5 + log_k 5.2 # table 10.5 Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+ - log_k 2.8 # table 10.5 + log_k 2.8 # table 10.5 # Iron # Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ @@ -3641,91 +3645,91 @@ SURFACE_SPECIES # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k -0.95 + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ log_k -11.55 ############################################### # ANIONS # ############################################### # -# Anions from table 10.6 +# Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 + log_k 17.72 # Arsenate - Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O - log_k 29.31 + Hfo_wOH + AsO4-3 + 3 H+ = Hfo_wH2AsO4 + H2O + log_k 29.31 - Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O - log_k 23.51 + Hfo_wOH + AsO4-3 + 2 H+ = Hfo_wHAsO4- + H2O + log_k 23.51 Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3 - log_k 10.58 + log_k 10.58 # # Anions from table 10.7 # # Arsenite Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 + log_k 5.41 # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # Selenate Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O - log_k 7.73 + log_k 7.73 Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 - log_k 0.80 + log_k 0.8 # Selenite Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O - log_k 12.69 + log_k 12.69 Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2 - log_k 5.17 + log_k 5.17 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - log_k 8.7 + log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 + log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - log_k 12.56 + log_k 12.56 - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - log_k 20.62 + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 RATES ########### @@ -3743,15 +3747,15 @@ RATES Quartz -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) # Integrate... 50 SAVE moles * TIME -end @@ -3796,38 +3800,38 @@ Quartz K-feldspar -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME 290 SAVE moles -end @@ -3871,38 +3875,38 @@ K-feldspar Albite -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME 290 SAVE moles -end @@ -3910,7 +3914,7 @@ Albite #Calcite ######## # Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 @@ -3921,16 +3925,16 @@ Albite Calcite -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol @@ -3955,18 +3959,18 @@ Calcite # -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end @@ -3983,19 +3987,19 @@ Pyrite # -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end @@ -4016,14 +4020,14 @@ Organic_C # -time 0.5 day in 10 Pyrolusite -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL diff --git a/examples/com/python/parallel_advect.py b/examples/com/python/parallel_advect.py index f02b7096..a1229d8b 100644 --- a/examples/com/python/parallel_advect.py +++ b/examples/com/python/parallel_advect.py @@ -45,7 +45,7 @@ class CoupledModel(object): processes) self.reaction_model.make_initial_state() init_conc = dict([(name, [value] * ncells) for name, value in - self.reaction_model.init_conc.items()]) + list(self.reaction_model.init_conc.items())]) self.advection_model = AdvectionModel(init_conc, self.reaction_model.inflow_conc) self.component_names = self.reaction_model.component_names @@ -56,7 +56,7 @@ class CoupledModel(object): def run(self): """Go over all time steps (shifts). """ - for shift in xrange(self.nshifts): + for shift in range(self.nshifts): self.advection_model.advect() self.advection_model.save_results(self.results) self.reaction_model.modify(self.advection_model.conc) @@ -155,7 +155,7 @@ class ReactionModel(object): self.initial_conditions) self.calculators = [root_calculator] self.cell_ranges = [(0, root_ncells)] - for process in xrange(self.processes - 1): + for process in range(self.processes - 1): self.calculators.append(PhreeqcCalculatorProxy(slave_ncells, self.initial_conditions)) self.cell_ranges.append((current_cell, @@ -193,7 +193,7 @@ class ReactionModel(object): self.conc[name] = [] for cell_range, calculator in zip(self.cell_ranges, self.calculators): current_conc = dict([(name, value[cell_range[0]:cell_range[1]]) for - name, value in new_conc.items()]) + name, value in list(new_conc.items())]) calculator.modify(current_conc) for calculator in self.calculators: conc = calculator.get_modified() @@ -251,7 +251,7 @@ class PhreeqcCalculator(object): code += self.make_selected_output(self.components) self.phreeqc.RunString(code) self.conc = self.get_selected_output() - all_names = self.conc.keys() + all_names = list(self.conc.keys()) self.component_names = [name for name in all_names if name not in ('cb', 'H', 'O')] code = '' @@ -270,7 +270,7 @@ class PhreeqcCalculator(object): end = self.ncells + 1 conc.update(new_conc) modify = [] - for index, cell in enumerate(xrange(1, end)): + for index, cell in enumerate(range(1, end)): modify.append("SOLUTION_MODIFY %d" % cell) modify.append("\t-cb %e" % conc['cb'][index]) modify.append("\t-total_h %s" % conc['H'][index]) @@ -375,7 +375,7 @@ class PhreeqcCalculatorProxy(object): def process_worker(ncells, initial_conditions, in_queue, out_queue): """This runs in another process. """ - print 'Started process with ID', os.getpid() + print('Started process with ID', os.getpid()) calculator = PhreeqcCalculator(ncells, initial_conditions) out_queue.put((calculator.inflow_conc, calculator.init_conc, calculator.component_names)) @@ -393,7 +393,7 @@ def plot(ncells, outflow, specie_names): """ colors = {'Ca': 'r', 'Cl': 'b', 'K': 'g', 'N': 'y', 'Na': 'm'} x = [i / float(ncells) for i in - xrange(1, len(outflow[specie_names[0]]) + 1)] + range(1, len(outflow[specie_names[0]]) + 1)] args = [] for name in specie_names: args.extend([x, outflow[name], colors[name]]) @@ -410,15 +410,9 @@ def measure_time(func, *args, **kwargs): """Convenience function to measure run times. """ import sys - if sys.platform == 'win32': - # time.clock is more accurate on Windows - timer_func = time.clock - else: - # but behaves differently on other platforms - timer_func = time.time - start = timer_func() + start = time.perf_counter() result = func(*args, **kwargs) - return result, time.clock() - start + return result, time.perf_counter() - start if __name__ == '__main__': @@ -460,12 +454,12 @@ if __name__ == '__main__': model.run() return model, model.results (model, outflow), run_time = measure_time(run) - print 'Statistics' - print '==========' - print 'number of cells: ', ncells - print 'number of shifts: ', nshifts - print 'number of processes:', processes - print 'run_time: ', run_time + print('Statistics') + print('==========') + print('number of cells: ', ncells) + print('number of shifts: ', nshifts) + print('number of processes:', processes) + print('run_time: ', run_time) plot(ncells, outflow, model.component_names) main(ncells=400, nshifts=1200, processes=2) diff --git a/gtest/CMakeLists.txt b/gtest/CMakeLists.txt index a2ef9367..565ab4a6 100644 --- a/gtest/CMakeLists.txt +++ b/gtest/CMakeLists.txt @@ -28,59 +28,29 @@ target_link_libraries(TestSelectedOutput IPhreeqc gtest gtest_main gmock) gtest_discover_tests(TestSelectedOutput) if (MSVC AND BUILD_SHARED_LIBS) - # copy dlls + # copy dlls for TestCVar add_custom_command(TARGET TestCVar PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestCVar PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestCVar PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ + COMMAND ${CMAKE_COMMAND} -E copy_if_different $ $ ) - # copy dlls + # copy dlls for TestVar add_custom_command(TARGET TestVar PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestVar PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestVar PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ + COMMAND ${CMAKE_COMMAND} -E copy_if_different $ $ ) - # copy dlls + # copy dlls for TestIPhreeqcLib add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ + COMMAND ${CMAKE_COMMAND} -E copy_if_different $ $ ) - # copy dlls + # copy dlls for TestIPhreeqc add_custom_command(TARGET TestIPhreeqc PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestIPhreeqc PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestIPhreeqc PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ + COMMAND ${CMAKE_COMMAND} -E copy_if_different $ $ ) - # copy dlls + # copy dlls for TestSelectedOutput add_custom_command(TARGET TestSelectedOutput PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestSelectedOutput PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ - ) - add_custom_command(TARGET TestSelectedOutput PRE_BUILD - COMMAND ${CMAKE_COMMAND} -E copy $ $ + COMMAND ${CMAKE_COMMAND} -E copy_if_different $ $ ) endif() @@ -92,6 +62,12 @@ configure_file( COPYONLY ) +configure_file( + phreeqc.dat.90a6449 + phreeqc.dat.90a6449 + COPYONLY + ) + configure_file( ../database/phreeqc.dat phreeqc.dat diff --git a/gtest/Makefile.am b/gtest/Makefile.am index 96867991..4932cb8c 100644 --- a/gtest/Makefile.am +++ b/gtest/Makefile.am @@ -7,8 +7,9 @@ EXTRA_DIST =\ iso.dat\ kinn20140218\ missing_e.dat\ - multi_punch\ multi_punch_no_set\ + multi_punch\ + phreeqc.dat.90a6449\ phreeqc.dat.old\ TestCVar.cpp\ TestIPhreeqc.cpp\ diff --git a/gtest/TestIPhreeqc.cpp b/gtest/TestIPhreeqc.cpp index 448aa985..cf0faf1d 100644 --- a/gtest/TestIPhreeqc.cpp +++ b/gtest/TestIPhreeqc.cpp @@ -2608,7 +2608,7 @@ TEST(TestIPhreeqc, TestSetLogFileName) ASSERT_EQ(std::string("Number of infeasible solutions: 0"), lines[line++]); ASSERT_EQ(std::string("Number of basis changes: 0"), lines[line++]); ASSERT_EQ(std::string(""), lines[line++]); - ASSERT_EQ(std::string("Number of iterations: 6"), lines[line++]); + ASSERT_EQ(std::string("Number of iterations: 8"), lines[line++]); ASSERT_EQ(std::string(""), lines[line++]); ASSERT_EQ(std::string("------------------"), lines[line++]); ASSERT_EQ(std::string("End of simulation."), lines[line++]); @@ -2844,7 +2844,7 @@ TEST(TestIPhreeqc, TestGetLogStringLine) ASSERT_EQ(std::string("Number of infeasible solutions: 0"), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string("Number of basis changes: 0"), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++))); - ASSERT_EQ(std::string("Number of iterations: 6"), std::string(obj.GetLogStringLine(line++))); + ASSERT_EQ(std::string("Number of iterations: 8"), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string("------------------"), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string("End of simulation."), std::string(obj.GetLogStringLine(line++))); @@ -4098,7 +4098,7 @@ TEST(TestIPhreeqc, TestMultiPunchCSelectedOutput) CVar var; IPhreeqc obj; - ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat")); + ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat.90a6449")); ASSERT_EQ(0, obj.RunFile("multi_punch")); ASSERT_EQ(6, obj.GetSelectedOutputRowCount()); diff --git a/gtest/TestIPhreeqcLib.cpp b/gtest/TestIPhreeqcLib.cpp index 60046a8a..c0129e48 100644 --- a/gtest/TestIPhreeqcLib.cpp +++ b/gtest/TestIPhreeqcLib.cpp @@ -2853,7 +2853,7 @@ TEST(TestIPhreeqcLib, TestSetLogFileName) ASSERT_EQ(std::string("Number of infeasible solutions: 0"), lines[line++]); ASSERT_EQ(std::string("Number of basis changes: 0"), lines[line++]); ASSERT_EQ(std::string(""), lines[line++]); - ASSERT_EQ(std::string("Number of iterations: 6"), lines[line++]); + ASSERT_EQ(std::string("Number of iterations: 8"), lines[line++]); ASSERT_EQ(std::string(""), lines[line++]); ASSERT_EQ(std::string("------------------"), lines[line++]); ASSERT_EQ(std::string("End of simulation."), lines[line++]); @@ -3115,7 +3115,7 @@ TEST(TestIPhreeqcLib, TestGetLogStringLine) ASSERT_EQ(std::string("Number of infeasible solutions: 0"), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string("Number of basis changes: 0"), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string(""), std::string(::GetLogStringLine(n, line++))); - ASSERT_EQ(std::string("Number of iterations: 6"), std::string(::GetLogStringLine(n, line++))); + ASSERT_EQ(std::string("Number of iterations: 8"), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string(""), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string("------------------"), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string("End of simulation."), std::string(::GetLogStringLine(n, line++))); @@ -4064,7 +4064,7 @@ TEST(TestIPhreeqcLib, TestMultiPunchCSelectedOutput) int id = ::CreateIPhreeqc(); ASSERT_TRUE(id >= 0); - ASSERT_EQ(0, ::LoadDatabase(id, "phreeqc.dat")); + ASSERT_EQ(0, ::LoadDatabase(id, "phreeqc.dat.90a6449")); ASSERT_EQ(0, ::RunFile(id, "multi_punch")); ASSERT_EQ(6, ::GetSelectedOutputRowCount(id)); diff --git a/gtest/phreeqc.dat.90a6449 b/gtest/phreeqc.dat.90a6449 new file mode 100644 index 00000000..65c1656f --- /dev/null +++ b/gtest/phreeqc.dat.90a6449 @@ -0,0 +1,1935 @@ +# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw_formula element_gfw +# +H H+ -1.0 H 1.008 +H(0) H2 0 H +H(1) H+ -1.0 0 +E e- 0 0.0 0 +O H2O 0 O 16.0 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1.0 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N 14.0067 +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0.0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas + +SOLUTION_SPECIES +H+ = H+ + -gamma 9.0 0 + -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. +# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc +# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 +e- = e- +H2O = H2O +# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -dw 0.793e-9 97 3.4 24.6 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -dw 0.705e-9 111 2.4 13.7 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 +Na+ = Na+ + -gamma 4.0 0.075 + -gamma 4.08 0.082 # halite solubility + -dw 1.33e-9 122 1.52 3.70 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 +# for calculating densities (rho) when I > 3... + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 +K+ = K+ + -gamma 3.5 0.015 + -dw 1.96e-9 395 2.5 21 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 +Fe+2 = Fe+2 + -gamma 6.0 0 + -dw 0.719e-9 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 +Mn+2 = Mn+2 + -gamma 6.0 0 + -dw 0.688e-9 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 +Al+3 = Al+3 + -gamma 9.0 0 + -dw 0.559e-9 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. +Ba+2 = Ba+2 + -gamma 5.0 0 + -gamma 4.0 0.153 # Barite solubility + -dw 0.848e-9 100 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 +Sr+2 = Sr+2 + -gamma 5.260 0.121 + -dw 0.794e-9 161 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 +H4SiO4 = H4SiO4 + -dw 1.10e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -dw 2.03e-9 194 1.6 6.9 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute +CO3-2 = CO3-2 + -gamma 5.4 0 + -dw 0.955e-9 28.9 14.3 98.1 + -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 + -viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00 +SO4-2 = SO4-2 + -gamma 5.0 -0.04 + -dw 1.07e-9 187 2.64 22.6 + -Vm 9.379 3.26 0 -7.13 4.30 0 0 0 -3.73e-2 0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -1.83 1.907 4.8e-4 1.7e-3 -1.60e-2 4.40 -0.143 +NO3- = NO3- + -gamma 3.0 0 + -dw 1.9e-9 184 1.85 3.85 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 +#AmmH+ = AmmH+ +# -gamma 2.5 0 +# -dw 1.98e-9 312 0.95 4.53 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +H3BO3 = H3BO3 + -dw 1.1e-9 + -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt +PO4-3 = PO4-3 + -gamma 4.0 0 + -dw 0.612e-9 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 +F- = F- + -gamma 3.5 0 + -dw 1.46e-9 10 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 +Li+ = Li+ + -gamma 6.0 0 + -dw 1.03e-9 80 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 +Br- = Br- + -gamma 3.0 0 + -dw 2.01e-9 258 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 +Zn+2 = Zn+2 + -gamma 5.0 0 + -dw 0.715e-9 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 +Cd+2 = Cd+2 + -dw 0.717e-9 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 +Pb+2 = Pb+2 + -dw 0.945e-9 + -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt +Cu+2 = Cu+2 + -gamma 6.0 0 + -dw 0.733e-9 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 +# redox-uncoupled gases +Hdg = Hdg # H2 + -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt +Oxg = Oxg # O2 + -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt +Mtg = Mtg # CH4 + -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 +Ntg = Ntg # N2 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 + -Vm 7 # Pray et al., 1952, IEC 44. 1146 +H2Sg = H2Sg # H2S + -dw 2.1e-9 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 +# aqueous species +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -dw 5.27e-9 548 0.52 1e-10 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH +2 H2O = O2 + 4 H+ + 4 e- + -log_k -86.08 + -delta_h 134.79 kcal + -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt +2 H+ + 2 e- = H2 + -log_k -3.15 + -delta_h -1.759 kcal + -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt +H+ + Cl- = HCl + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 +CO3-2 + H+ = HCO3- + -log_k 10.329 + -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -dw 1.18e-9 -182 0.351 -4.94 + -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 + -viscosity 0 0.117 -2.91e-2 0 0 0 0.896 +CO3-2 + 2 H+ = CO2 + H2O + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 +2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 + -Vm 14.58 1.84 4.14 -2.46 -3.20 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + -log_k 41.071 + -delta_h -61.039 kcal + -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 +SO4-2 + H+ = HSO4- + -log_k 1.988 + -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -dw 1.33e-9 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 +HS- = S-2 + H+ + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5.0 0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + -log_k 33.65 + -delta_h -60.140 kcal + -gamma 3.5 0 + -dw 1.73e-9 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt +HS- + H+ = H2S + -log_k 6.994 + -delta_h -5.30 kcal + -analytical -11.17 0.02386 3279.0 + -dw 2.1e-9 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 +2H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -dw 2.1e-9 + -Vm 36.41 -71.95 0 0 2.58 +H2Sg = HSg- + H+ + -log_k -6.994 + -delta_h 5.30 kcal + -analytical_expression 11.17 -0.02386 -3279.0 + -gamma 3.5 0 + -dw 1.73e-9 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt +2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -dw 2.1e-9 + -Vm 36.41 -71.95 0 0 2.58 +NO3- + 2 H+ + 2 e- = NO2- + H2O + -log_k 28.570 + -delta_h -43.760 kcal + -gamma 3.0 0 + -dw 1.91e-9 + -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + -log_k 207.08 + -delta_h -312.130 kcal + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 + -Vm 7 # Pray et al., 1952, IEC 44. 1146 +#AmmH+ = Amm + H+ +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -dw 1.98e-9 312 0.95 4.53 + -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + +NH4+ = NH3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -dw 2.28e-9 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 +#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +#AmmH+ + SO4-2 = AmmHSO4- +NH4+ + SO4-2 = NH4SO4- + -log_k 1.11; -delta_h 13.2 kcal + -gamma 5 -0.163 + -Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1 + -dw 1.1e-9 400 1.85 200 + -viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507 +H3BO3 = H2BO3- + H+ + -log_k -9.24 + -delta_h 3.224 kcal +H3BO3 + F- = BF(OH)3- + -log_k -0.4 + -delta_h 1.850 kcal +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + -log_k 7.63 + -delta_h 1.618 kcal +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + -log_k 13.67 + -delta_h -1.614 kcal +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + -log_k 20.28 + -delta_h -1.846 kcal +PO4-3 + H+ = HPO4-2 + -log_k 12.346 + -delta_h -3.530 kcal + -gamma 5.0 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 +PO4-3 + 2 H+ = H2PO4- + -log_k 19.553 + -delta_h -4.520 kcal + -gamma 5.4 0 + -dw 0.846e-9 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 +PO4-3 + 3H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 +H+ + F- = HF + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt +H+ + 2 F- = HF2- + -log_k 3.76 + -delta_h 4.550 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt +Ca+2 + H2O = CaOH+ + H+ + -log_k -12.78 +Ca+2 + CO3-2 = CaCO3 + -log_k 3.224 + -delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt +Ca+2 + CO3-2 + H+ = CaHCO3+ + -log_k 11.435 + -delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 6.0 0 + -dw 5.06e-10 + -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt +Ca+2 + SO4-2 = CaSO4 + -log_k 2.25 + -delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt +Ca+2 + HSO4- = CaHSO4+ + -log_k 1.08 +Ca+2 + PO4-3 = CaPO4- + -log_k 6.459 + -delta_h 3.10 kcal + -gamma 5.4 0.0 +Ca+2 + HPO4-2 = CaHPO4 + -log_k 2.739 + -delta_h 3.3 kcal +Ca+2 + H2PO4- = CaH2PO4+ + -log_k 1.408 + -delta_h 3.4 kcal + -gamma 5.4 0.0 +# Ca+2 + F- = CaF+ + # -log_k 0.94 + # -delta_h 4.120 kcal + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt +Mg+2 + H2O = MgOH+ + H+ + -log_k -11.44 + -delta_h 15.952 kcal + -gamma 6.5 0 +Mg+2 + CO3-2 = MgCO3 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -dw 4.21e-10 + -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt +Mg+2 + H+ + CO3-2 = MgHCO3+ + -log_k 11.399 + -delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4.0 0 + -dw 4.78e-10 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt +Mg+2 + SO4-2 = MgSO4 + -log_k 2.42; -delta_h 19.0 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -gamma 0 0.20 + -Vm 13.18 -25.67 -21.23 0 0.800 0 0 0 0 0 + -dw 4.45e-10 + -viscosity -0.590 0.768 -3.8e-4 0.283 1.1e-3 1.09 0 +SO4-2 + MgSO4 = Mg(SO4)2-2 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -gamma 7 0.047 + -Vm 12.725 -28.73 0.219 0 -0.264 0 23.44 0 0.213 5.1e-2 + -Dw 1e-9 -2926 6.10e-2 -5.41 + -viscosity -0.162 9.6e-4 -4.65e-2 0.179 1.56e-2 1.66 0 +Mg+2 + PO4-3 = MgPO4- + -log_k 6.589 + -delta_h 3.10 kcal + -gamma 5.4 0 +Mg+2 + HPO4-2 = MgHPO4 + -log_k 2.87 + -delta_h 3.3 kcal +Mg+2 + H2PO4- = MgH2PO4+ + -log_k 1.513 + -delta_h 3.4 kcal + -gamma 5.4 0 +Mg+2 + F- = MgF+ + -log_k 1.82 + -delta_h 3.20 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt +Na+ + OH- = NaOH + -log_k -10 # remove this complex +# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC + # -log_k 1.27 + # -delta_h 8.91 kcal + # -dw 1.2e-9 -400 1e-10 1e-10 + # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 + # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 +Na+ + HCO3- = NaHCO3 + -log_k -0.18; -delta_h 27 kJ + -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62–71. + -gamma 0 0.23 + -dw 6.73e-10 -400 1e-10 1e-10 + -Vm 9 -6 + -viscosity 0 0 0 0.1 3e-2 +Na+ + SO4-2 = NaSO4- + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -gamma 0 0 + -Vm 9.993 -8.75 0 -2.95 2.59 0 8.40 0 -1.82e-2 0.672 + -dw 1.183e-9 438 1e-10 1e-10 + -viscosity 7.94e-2 6.96e-2 1.51e-2 7.62e-2 2.84e-2 1.74 0.120 +Na+ + HPO4-2 = NaHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 +Na+ + F- = NaF + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt +K+ + SO4-2 = KSO4- + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -4.022 8.217e-3 0 0 1.90e5 # arcanite solubility, 0 - 200 oC + -gamma 0 8.3e-3 + -Vm 8.942 -5.05 -15.03 0 3.61 0 25.14 0 -5.06e-2 0.166 + -dw 5.11e-10 1694 -0.587 -4.43 + -viscosity -2.71 3.09 6e-4 -0.629 9.38e-2 0.778 0.975 +K+ + HPO4-2 = KHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 +Fe+2 + H2O = FeOH+ + H+ + -log_k -9.5 + -delta_h 13.20 kcal + -gamma 5.0 0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ + -log_k -31.0 + -delta_h 30.3 kcal + -gamma 5.0 0 +Fe+2 + Cl- = FeCl+ + -log_k 0.14 +Fe+2 + CO3-2 = FeCO3 + -log_k 4.38 +Fe+2 + HCO3- = FeHCO3+ + -log_k 2.0 +Fe+2 + SO4-2 = FeSO4 + -log_k 2.25 + -delta_h 3.230 kcal + -Vm -13 0 123 +Fe+2 + HSO4- = FeHSO4+ + -log_k 1.08 +Fe+2 + 2HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3HS- = Fe(HS)3- + -log_k 10.987 +Fe+2 + HPO4-2 = FeHPO4 + -log_k 3.6 +Fe+2 + H2PO4- = FeH2PO4+ + -log_k 2.7 + -gamma 5.4 0 +Fe+2 + F- = FeF+ + -log_k 1.0 +Fe+2 = Fe+3 + e- + -log_k -13.02 + -delta_h 9.680 kcal + -gamma 9.0 0 +Fe+3 + H2O = FeOH+2 + H+ + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5.0 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -log_k -12.56 + -delta_h 24.8 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ + -log_k -20.57 + -delta_h 28.565 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + -log_k -2.95 + -delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + -log_k -6.3 + -delta_h 14.3 kcal +Fe+3 + Cl- = FeCl+2 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5.0 0 +Fe+3 + 2 Cl- = FeCl2+ + -log_k 2.13 + -gamma 5.0 0 +Fe+3 + 3 Cl- = FeCl3 + -log_k 1.13 +Fe+3 + SO4-2 = FeSO4+ + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5.0 0 +Fe+3 + HSO4- = FeHSO4+2 + -log_k 2.48 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + -log_k 5.38 + -delta_h 4.60 kcal +Fe+3 + HPO4-2 = FeHPO4+ + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5.0 0 +Fe+3 + H2PO4- = FeH2PO4+2 + -log_k 5.43 + -gamma 5.4 0 +Fe+3 + F- = FeF+2 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5.0 0 +Fe+3 + 2 F- = FeF2+ + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5.0 0 +Fe+3 + 3 F- = FeF3 + -log_k 14.0 + -delta_h 5.4 kcal +Mn+2 + H2O = MnOH+ + H+ + -log_k -10.59 + -delta_h 14.40 kcal + -gamma 5.0 0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ + -log_k -34.8 + -gamma 5.0 0 +Mn+2 + Cl- = MnCl+ + -log_k 0.61 + -gamma 5.0 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 +Mn+2 + 2 Cl- = MnCl2 + -log_k 0.25 + -Vm 1e-5 0 144 +Mn+2 + 3 Cl- = MnCl3- + -log_k -0.31 + -gamma 5.0 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 +Mn+2 + CO3-2 = MnCO3 + -log_k 4.9 +Mn+2 + HCO3- = MnHCO3+ + -log_k 1.95 + -gamma 5.0 0 +Mn+2 + SO4-2 = MnSO4 + -log_k 2.25 + -delta_h 3.370 kcal + -Vm -1.31 -1.83 62.3 -2.7 +Mn+2 + 2 NO3- = Mn(NO3)2 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 +Mn+2 + F- = MnF+ + -log_k 0.84 + -gamma 5.0 0 +Mn+2 = Mn+3 + e- + -log_k -25.51 + -delta_h 25.80 kcal + -gamma 9.0 0 +Al+3 + H2O = AlOH+2 + H+ + -log_k -5.0 + -delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + -log_k -10.1 + -delta_h 26.90 kcal + -gamma 5.4 0 + -analytic 88.50 0.0 -9391.6 -27.121 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + -log_k -22.7 + -delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 +Al+3 + SO4-2 = AlSO4+ + -log_k 3.5 + -delta_h 2.29 kcal + -gamma 4.5 0 +Al+3 + 2SO4-2 = Al(SO4)2- + -log_k 5.0 + -delta_h 3.11 kcal + -gamma 4.5 0 +Al+3 + HSO4- = AlHSO4+2 + -log_k 0.46 +Al+3 + F- = AlF+2 + -log_k 7.0 + -delta_h 1.060 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + -log_k 12.7 + -delta_h 1.980 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + -log_k 16.8 + -delta_h 2.160 kcal +Al+3 + 4 F- = AlF4- + -log_k 19.4 + -delta_h 2.20 kcal + -gamma 4.5 0 +# Al+3 + 5 F- = AlF5-2 + # log_k 20.6 + # delta_h 1.840 kcal +# Al+3 + 6 F- = AlF6-3 + # log_k 20.6 + # delta_h -1.670 kcal +H4SiO4 = H3SiO4- + H+ + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 +H4SiO4 = H2SiO4-2 + 2 H+ + -log_k -23.0 + -delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -gamma 5.4 0 +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + -log_k 30.18 + -delta_h -16.260 kcal + -gamma 5.0 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt +Ba+2 + H2O = BaOH+ + H+ + -log_k -13.47 + -gamma 5.0 0 +Ba+2 + CO3-2 = BaCO3 + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt +Ba+2 + HCO3- = BaHCO3+ + -log_k 0.982 + -delta_h 5.56 kcal + -analytic -3.0938 0.013669 +Ba+2 + SO4-2 = BaSO4 + -log_k 2.7 +Sr+2 + H2O = SrOH+ + H+ + -log_k -13.29 + -gamma 5.0 0 +Sr+2 + CO3-2 + H+ = SrHCO3+ + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 +Sr+2 + CO3-2 = SrCO3 + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt +Sr+2 + SO4-2 = SrSO4 + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility +Li+ + SO4-2 = LiSO4- + -log_k 0.64 + -gamma 5.0 0 +Cu+2 + e- = Cu+ + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2Cl- = CuCl2- + -log_k 5.50 + -delta_h -0.42 kcal + -gamma 4.0 0 +Cu+ + 3Cl- = CuCl3-2 + -log_k 5.70 + -delta_h 0.26 kcal + -gamma 5.0 0.0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + -log_k 9.83 +Cu+2 + HCO3- = CuHCO3+ + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 + -delta_h 8.65 kcal + -gamma 4.0 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2Cl- = CuCl2 + -log_k 0.16 + -delta_h 10.56 kcal + -Vm 26.8 0 -136 +Cu+2 + 3Cl- = CuCl3- + -log_k -2.29 + -delta_h 13.69 kcal + -gamma 4.0 0 +Cu+2 + 4Cl- = CuCl4-2 + -log_k -4.59 + -delta_h 17.78 kcal + -gamma 5.0 0 +Cu+2 + F- = CuF+ + -log_k 1.26 + -delta_h 1.62 kcal +Cu+2 + H2O = CuOH+ + H+ + -log_k -8.0 + -gamma 4.0 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + -log_k -13.68 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + -log_k -26.9 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + -log_k -39.6 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + -log_k -10.359 + -delta_h 17.539 kcal + -analytical 2.497 0.0 -3833.0 +Cu+2 + SO4-2 = CuSO4 + -log_k 2.31 + -delta_h 1.220 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3HS- = Cu(HS)3- + -log_k 25.9 +Zn+2 + H2O = ZnOH+ + H+ + -log_k -8.96 + -delta_h 13.4 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + -log_k -16.9 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + -log_k -28.4 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + -log_k -41.2 +Zn+2 + Cl- = ZnCl+ + -log_k 0.43 + -delta_h 7.79 kcal + -gamma 4.0 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 +Zn+2 + 2 Cl- = ZnCl2 + -log_k 0.45 + -delta_h 8.5 kcal + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3Cl- = ZnCl3- + -log_k 0.5 + -delta_h 9.56 kcal + -gamma 4.0 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4Cl- = ZnCl4-2 + -log_k 0.2 + -delta_h 10.96 kcal + -gamma 5.0 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3HS- = Zn(HS)3- + -log_k 16.1 +Zn+2 + CO3-2 = ZnCO3 + -log_k 5.3 +Zn+2 + 2CO3-2 = Zn(CO3)2-2 + -log_k 9.63 +Zn+2 + HCO3- = ZnHCO3+ + -log_k 2.1 +Zn+2 + SO4-2 = ZnSO4 + -log_k 2.37 + -delta_h 1.36 kcal + -Vm 2.51 0 18.8 +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 + -delta_h 2.22 kcal +Cd+2 + H2O = CdOH+ + H+ + -log_k -10.08 + -delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + -log_k -20.35 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + -log_k -33.3 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + -log_k -47.35 +2Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 + -delta_h 10.9 kcal +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 + -delta_h 4.355 kcal +Cd+2 + NO3- = CdNO3+ + -log_k 0.4 + -delta_h -5.2 kcal + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 +Cd+2 + Cl- = CdCl+ + -log_k 1.98 + -delta_h 0.59 kcal + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 +Cd+2 + 2 Cl- = CdCl2 + -log_k 2.6 + -delta_h 1.24 kcal + -Vm 5.53 +Cd+2 + 3 Cl- = CdCl3- + -log_k 2.4 + -delta_h 3.9 kcal + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 +Cd+2 + CO3-2 = CdCO3 + -log_k 2.9 +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + -log_k 6.4 +Cd+2 + HCO3- = CdHCO3+ + -log_k 1.5 +Cd+2 + SO4-2 = CdSO4 + -log_k 2.46 + -delta_h 1.08 kcal + -Vm 10.4 0 57.9 +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ + -log_k 2.17 + -delta_h -0.81 kcal +Cd+2 + 2Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4HS- = Cd(HS)4-2 + -log_k 20.9 +Pb+2 + H2O = PbOH+ + H+ + -log_k -7.71 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + -log_k -17.12 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + -log_k -28.06 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + -log_k -39.7 +2 Pb+2 + H2O = Pb2OH+3 + H+ + -log_k -6.36 +Pb+2 + Cl- = PbCl+ + -log_k 1.6 + -delta_h 4.38 kcal + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt +Pb+2 + 2 Cl- = PbCl2 + -log_k 1.8 + -delta_h 1.08 kcal + -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt +Pb+2 + 3 Cl- = PbCl3- + -log_k 1.7 + -delta_h 2.17 kcal + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt +Pb+2 + 4 Cl- = PbCl4-2 + -log_k 1.38 + -delta_h 3.53 kcal + -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt +Pb+2 + CO3-2 = PbCO3 + -log_k 7.24 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + -log_k 10.64 +Pb+2 + HCO3- = PbHCO3+ + -log_k 2.9 +Pb+2 + SO4-2 = PbSO4 + -log_k 2.75 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + -log_k 3.47 +Pb+2 + 2HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3HS- = Pb(HS)3- + -log_k 16.57 +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + -log_k -23.88 + -delta_h 26.5 kcal +Pb+2 + NO3- = PbNO3+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 + -delta_h 2.88 kcal +Pb+2 + 2Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2F- = PbF2 + -log_k 2.56 +Pb+2 + 3F- = PbF3- + -log_k 3.42 +Pb+2 + 4F- = PbF4-2 + -log_k 3.1 + +PHASES +Calcite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.48 + -delta_h -2.297 kcal + -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 + -delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + -log_k -10.89 + -delta_h -2.480 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + -log_k -11.13 + -delta_h -1.430 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + -log_k -9.271 + -delta_h -0.400 kcal + -analytic 155.0305 0.0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + -log_k -4.58 + -delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + -log_k -4.36 + -delta_h -1.710 kcal + -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + -log_k -6.63 + -delta_h -4.037 kcal +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -Vm 52.9 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + -log_k -3.421 + -delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0.0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + -log_k -2.71 + -delta_h 3.340 kcal + -analytic -0.26 0.0 -731.0 +Chalcedony + SiO2 + 2 H2O = H4SiO4 + -log_k -3.55 + -delta_h 4.720 kcal + -analytic -0.09 0.0 -1032.0 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + -log_k -3.98 + -delta_h 5.990 kcal + -analytic 0.41 0.0 -1309.0 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 8.11 + -delta_h -22.800 kcal + -Vm 32.22 +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 10.8 + -delta_h -26.500 kcal +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + -log_k 7.435 + -delta_h -35.300 kcal + -Vm 99.35 +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + -log_k -18.002 + -delta_h 25.896 kcal + -Vm 101.31 +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + -log_k -19.714 + -delta_h 11.580 kcal + -Vm 105.05 +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + -log_k -20.573 + -delta_h 30.820 kcal + -Vm 108.15 +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + -log_k 12.703 + -delta_h -59.376 kcal +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O + -log_k 68.38 + -delta_h -151.494 kcal +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal + -Vm 156.16 +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + -log_k 21.399 + -delta_h -46.352 kcal + -Vm 68.34 +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ + -log_k -40.267 + -delta_h 54.684 kcal + -Vm 141.48 +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + -log_k 32.2 + -delta_h -46.800 kcal + -analytic 13.248 0.0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.760 + -delta_h -10.700 kcal + -Vm 143.765 +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + -log_k -4.008 + -delta_h -30.845 kcal + -Vm 30.39 +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + -log_k -1.0 + -delta_h -14.48 kcal + -Vm 20.84 +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + -log_k 4.891 +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + -log_k -18.479 + -delta_h 11.300 kcal + -Vm 23.48 +FeS(ppt) + FeS + H+ = Fe+2 + HS- + -log_k -3.915 +Mackinawite + FeS + H+ = Fe+2 + HS- + -log_k -4.648 + -Vm 20.45 +Sulfur + S + 2H+ + 2e- = H2S + -log_k 4.882 + -delta_h -9.5 kcal +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + -log_k -36.0 +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + -log_k 41.38 + -delta_h -65.110 kcal +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + -log_k 61.03 + -delta_h -100.640 kcal +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + -log_k 25.34 +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + -log_k 15.2 +Halite + NaCl = Cl- + Na+ + log_k 1.570 + -delta_h 1.37 + #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + -Vm 27.1 +Sylvite + KCl = K+ + Cl- + log_k 0.900 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 + Vm 37.5 +# Gases... +CO2(g) + CO2 = CO2 + -log_k -1.468 + -delta_h -4.776 kcal + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.60; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +O2(g) + O2 = O2 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 + -T_c 154.6; -P_c 49.80; -Omega 0.021 +H2(g) + H2 = H2 + -log_k -3.1050 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.80; -Omega -0.225 +N2(g) + N2 = N2 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.50; -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.20; -Omega 0.1 +CH4(g) + CH4 = CH4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +#Amm(g) +# Amm = Amm +NH3(g) + NH3 = NH3 + -log_k 1.7966 + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 + -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.81800e-3 3199 17.909 -27460 + T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + -log_k -2.209 + -delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O + -log_k -1.4 + -delta_h -50.250 kcal +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + -log_k -9.21 + -delta_h -31.280 kcal +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + -log_k 11.5 +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + -log_k -10.0 + -delta_h -4.36 kcal +Sphalerite + ZnS + H+ = Zn+2 + HS- + -log_k -11.618 + -delta_h 8.250 kcal +Willemite 289 + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + -log_k 13.65 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + -log_k 8.15 + -delta_h -13.99 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + -log_k 0.0 + + Na+ + X- = NaX + -log_k 0.0 + -gamma 4.08 0.082 + + K+ + X- = KX + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + -log_k -0.08 + -gamma 6.0 0 + -delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 + +# AmmH+ + X- = AmmHX + NH4+ + X- = NH4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + -log_k 0.8 + -gamma 5.0 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + -log_k 0.91 + -gamma 4.0 0.153 + -delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + -log_k 0.52 + -gamma 6.0 0 + + Fe+2 + 2X- = FeX2 + -log_k 0.44 + -gamma 6.0 0 + + Cu+2 + 2X- = CuX2 + -log_k 0.6 + -gamma 6.0 0 + + Zn+2 + 2X- = ZnX2 + -log_k 0.8 + -gamma 5.0 0 + + Cd+2 + 2X- = CdX2 + -log_k 0.8 + -gamma 0.0 0 + + Pb+2 + 2X- = PbX2 + -log_k 1.05 + -gamma 0.0 0 + + Al+3 + 3X- = AlX3 + -log_k 0.41 + -gamma 9.0 0 + + AlOH+2 + 2X- = AlOHX2 + -log_k 0.89 + -gamma 0.0 0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + -log_k 0 + + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + -log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + -log_k 0 + + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + -log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + -log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + -log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + -log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + -log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + -log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + -log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + -log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + -log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + -log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + -log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + -log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + -log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + -log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + -log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + -log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + -log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + -log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + -log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + -log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + -log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + -log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + -log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + -log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + -log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + -log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + -log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + -log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + -log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + -log_k 12.56 + + Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O + -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + +########### +#K-feldspar +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L +# GFW Kspar 0.278 kg/mol +# +# Moles of Kspar per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar +# +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 + +K-feldspar + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME +290 SAVE moles + -end + + +########### +#Albite +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 +# +# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L +# GFW Albite 0.262 kg/mol +# +# Moles of Albite per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite + +Albite + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME +290 SAVE moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate, +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor +# -time 1 day + +Calcite + -start +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 + +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444.0 / TK ) +40 k2 = 10^(2.84 - 2177.0 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) +120 rate = rate * (1 - 10^(2/3*si_cc)) +130 moles = rate * 0.001 * TIME # convert from mmol to mol +200 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, +# rate equation is mol m^-2 s^-1. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 +Pyrite + -start +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ + +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME +200 SAVE moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for SOC (sediment organic carbon): +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 +Organic_C + -start +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 + +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +110 moles = rate * M * (M/M0) * TIME +200 SAVE moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. +# Rate equation given as mol L^-1 s^-1 +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 +Pyrolusite + -start +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 +100 REM sr_pl > 1, supersaturated +110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME +200 SAVE moles * SOLN_VOL + -end +END +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# The molar volumes of solids are entered with +# -Vm vm cm3/mol +# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. +# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# -------------------- +# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# The volume (cm3/mol) is +# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). +# 41.84 transforms cal/bar/mol into cm3/mol. +# pb is pressure in bar. +# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, +# W is fitted on measured solution densities. +# z is charge of the solute species. +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. +# For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 + exp(-d2 tc) +# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 4. +# +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp +# +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/phreeqc3-doc/Phreeqc_3_2013_manual_fromPDF.docx b/phreeqc3-doc/Phreeqc_3_2013_manual_fromPDF.docx new file mode 100644 index 0000000000000000000000000000000000000000..8a2686d4faa215cfd8f9ac18a4ea57a931a4e2ad GIT binary patch literal 5887040 zcmeFYb9AK9*DhEwJM6GyCmq|iZQHhO+g8U$$Le%!bZpzsRQK<@v%Z}T&?tIqqTb>H!&;BF2>jqk($`edNxF6nwz#*d>5H}rg} zQKP4gChI4kZEFb@U%PFG3{Uju>iT%g{f>-}lBowTUk=TRDaC|6^I0rI*UzVB?IpKU zgPYaY>$pdWk3Xqd$9rk-h!>MC96C0xP)|>NXMLB}Sz$d5ueV`6Gbt{gBWfq-u3eh* z15eLqHjQt4ZXBF%c*DDFd>_(&9V-ufF??4UOlQ2$Z!id(uTI+ht(vJLV?V!rl(X&1 zO>8u;JGNM3xMf{u4eRlagK?~$o-P!w`T4mu*(}jYZpLM;SH)fO{h6;MyYXWcb87X_ 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HcmV?d00001 diff --git a/phreeqc3-doc/RELEASE.TXT b/phreeqc3-doc/RELEASE.TXT index 3012b298..902b52a6 100644 --- a/phreeqc3-doc/RELEASE.TXT +++ b/phreeqc3-doc/RELEASE.TXT @@ -1,4 +1,294 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ + + ----------------- + August 27, 2024 + ----------------- + Added variable "viscos_DDL" in EDL("viscos_DDL", "surface_name") to give the + viscosity of a Donnan layer on a surface in BASIC. Note that the "surface_name" + should not contain an underscore "_", the Donnan properties are for the surface, + not for surface charge, thus use the surface name "Hfo", not "Hfo_w". If + "surface_name" is omitted, the viscosity is given for the first surface in the + alphabetical order. + + The viscosity of the Donnan layer on a surface is printed now in the output file. + + The viscosity calculation was adapted for high concentrations of neutral species + and gases. Viscosity parameters for CO2 were added using data from McBride et + al., 2015, JCED 60, 171-180. See example c:\phreeqc\viscosity\CO2.phr. + +Version 3.8.1: August 23, 2024 + + ----------------- + August 20, 2024 + ----------------- + PhreeqcRM (Python): Expanded documentation in BMI Python example notebook for + PHREEQC example 11 (ex11-advect.ipynb), courtesy of LimnoTech. + + ----------------- + August 14, 2024 + ----------------- + IPhreeqc: Pull request for modifications of class definition order and header file to + accommodate Clang 15 on Mac. + + ----------------- + August 13, 2024 + ----------------- + IPhreeqc: This resolves an issue when building shared libraries (DLLs) on Windows with + BUILD_SHARED_LIBS=ON and BUILD_TESTING=ON enabled in CMake. + + Sets BUILD_SHARED_LIBS=OFF when building the googletest framework. + Adds ctest-shared.cmake for testing shared library builds. + + It also resolves a build error that occurred when building shared libraries (DLLs) on + Windows using the Ninja generator. + + Adds the _WINDLL preprocessor definition for shared Windows builds. + + ----------------- + August 8, 2024 + ----------------- + PhreeqcRM (Python): Fixed one docstring. Added code to handle numpy arrays + in yamlphreeqc. + + ----------------- + July 11, 2024 + ----------------- + PHREEQC: Fixed a bug in the DUMP routines. Under some circumstances + erroneous output was dumped for a user number. In most cases, the + correct output was dumped following the erroneous output, which + caused the erroneous output to be ignored. + +Version 3.8.0: July 3, 2024 + + ----------------- + May 18, 2024 + ----------------- + DATABASES: + sit.dat was updated to version 12a (Aug 22, 2023) from www.thermochimie-tdb.com. + + Amm.dat, iso.dat, llnl.dat, minteq.dat, minteq.v4.dat, phreeqc.dat, + phreeqc_rates.dat, pitzer.dat. Tipping_Hurley.dat, and wateq4f.dat were + reformatted by using the lsp utility by David Kinniburgh from phreeplot.org. + + ----------------- + May 3, 2024 + ----------------- + PHREEQC: The -dw identifier of SOLUTION_SPECIES now has up to 7 items. + + -dw Dw(25C) dw_T a a2 visc a3 a_v_dif + + where, + Dw(25C)--Tracer diffusion coefficient for the species at 25 °C, m 2 /s. + dw_T--Temperature dependence for diffusion coefficient. + a--Debye-Hückel ion size. + a2--exponent. + Visc--Viscosity exponent. + a3--Ionic strength exponent. + A_v_dif--Exponent for (viscosity_0/viscosity). + + The diffusion coefficient is calculated as follows: + Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15) + ka = DH_B * a2 * I0.5/ (1 + a3) + av = (viscos_0/viscos)a_v_diff + ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka)) + Dw = Dw * ff + Where T is temperature in Kelvin, DH_B is the Debye-Hückel B parameter, + I is ionic strength, viscos_0 is the viscosity of pure water at T, viscos is + the viscosity of the solution at T, DH_A is the Debye-Hückel A parameter, + and z is the charge on the species,the viscosity of the solution. + See Robinson and Stokes, 2002, Chpt 11 for examples. + The Dw and a_v_dif can be set in a USER_ program with + setdiff_c("name", Dw, a_v_dif), for example: + 10 print setdiff_c("H+", 9.31e-9, 1). + The diffusion coefficient of H+ is handled differently with + Falkenhagen equations. + + ----------------- + May 3, 2024 + ----------------- + PHREEQC: The ionic strength correction is for electromigration calculations + (Appelo, 2017, CCR 101, 102). The correction is applied when the 6th parameter + option is set to true for -multi_D in TRANSPORT: + + -multi_d true/false 1e-9 0.3 0.05 1.0 true/false # multicomponent diffusion + + true/false, multicomponent diffusion is used, + default tracer diffusion coefficient (used in case -dw is not defined for a species), + porosity (por = 0.3), + limiting porosity (0.05) below which diffusion stops, + exponent n (1.0) used in calculating the effect of tortuosity on the + porewater diffusion coefficient Dp = Dw * por^n, + true/false: correct Dw for ionic strength (false by default). + + ----------------- + May 3, 2024 + ----------------- + Database: Added new database phreeqc_rates.dat. The database augments + phreeqc.dat with rate parameters from Palandri and Kharaka (2004), + Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) (only + Albite and quartz), and Hermanska, Voigt, Marieni, Declercq, + and Oelkers (2023). Parameters are defined in data blocks + RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, and RATE_PARAMETERS_HERMANSKA. + All minerals with rate parameters have been added in a PHASES + data block. Example RATES definitions using the different RATE_PARAMETERS_ + parameters are provided for Albite and Quartz. + + ----------------- + April 27, 2024 + ----------------- + Databases: Added new keyword data block MEAN_GAMMAS. Each line + of the data block defines how to calculate the mean activity + coefficient for a salt with a series of pairs of + aqueous species and stoichiometric coefficient. Phreeqc.dat, + Amm.dat, pitzer.dat, and phreeqc_rates.dat have this data block. + + MEAN_GAMMAS + MgCl2 Mg+2 1 Cl 2 + + A new Basic function MEANG will calculate mean activity coefficients + for salts listed in the MEAN_GAMMAS data block. + + 10 g_MgCl2 = MEANG("MgCl2") + + + ----------------- + April 27, 2024 + ----------------- + PHREEQC: Added new keyword data blocks RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, + and RATE_PARAMETERS_HERMANSKA and Basic functions RATE_PK, RATE_SVD, and + RATE_HERMANSKA + + RATE_PARAMETERS_PK +# Acid Neutral Base +# log K E n(H+) log K E log K E n(OH-) +# ======== ======== ======== ======== ======== ======== ======== ======== +Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 +# Acid Neutral P_CO2 +# log K E n(H+) log K E log K E n(P_CO2) Table +# ======== ======== ======== ======== ======== ======== ======== ======== ======== +calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) +# Acid and Fe+3 Neutral and O2 Base +# log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table +# ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== +pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 + + Three rate equations from Palandri and Kharaka (2004) can be entered. Most minerals use + use the first form above with 8 parameters. Table 33 has a term for CO2 as in + the calcite example above; parameters from table 33 are identified with a 33 in the 9th + field following 8 parameters. Table 35 has additional terms and data from this table + is identified with 35 in field 11 following 10 rate parameters. The rates for the + the minerals listed in the data block can be calculated with the Basic function RATE_PK. + The calculated rate does not include factors for surface area or affinity. + + 10 rate = RATE_PK("Calcite") + + RATE_PARAMETERS_SVD +# Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5 +# H+ H2O CO2 Org_acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula +# ====== ====== ====== ========= ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ===== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ======= ====== +Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 + + Rate parameters from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) + can be specified with the RATE_PARAMETERS_SVD data block. A total of 31 parameters + are entered for each mineral. The rates for minerals minerals listed in the data + block can be calculated with the Basic function RATE_SVD. The calculated rate does + not include factors for surface area or affinity. + + 10 rate = RATE_SVD("Albite") + +RATE_PARAMETERS_HERMANSKA +# Acid mechanism Neutral mechanism Basic mechanism +# logk25 Aa Eaa n(H+) logk25 Ab Eab logk25 Ac Eac n(OH) # Formula +# ======== ========= ======== ======== ======== ========= ======== ======== ========= ======== ======== ========================================= +# Amphiboles +Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 0 0 0 0 + + Rate parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2023) can + be specified with the RATE_PARAMETERS_HERMANSKA data block. A total of 11 parameters + are entered for each mineral. The rates for minerals listed in the data block can + be calculated with the Basic function RATE_HERMANSKA. The calculated rate does not + include factors for surface area or affinity. + + 10 rate = RATE_HERMANSKA("Anthophyllite") + + + ----------------- + April 21, 2024 + ----------------- + PHREEQC: Added Basic functions GET$ and PUT$. They are are the same as + GET and PUT, except the first argument for PUT$ is a character string, + and GET$ returns a character string. You may use one or more indices as + needed to identify the value that is saved (PUT$) or retrieved (GET$). + + PUT$("MgCl2", 1, 1, 1) + x$ = GET$(1, 1, 1) + + ----------------- + April 19, 2024 + ----------------- + DATABASE: Kinec.v2.dat is a new llnl.dat style database from the + CarbFix2 and GECO projects that is included in new distributions of + PHREEQC. This database contains the parameters for calculating mineral + dissolution rates for primary and secondary silicate minerals using the + equations and parameters reported by Hermanska et al. (2022, 2023) + and dissolution rates for other non-silicate mineral systems using the + equations and parameters reported by Oelkers and Addassi (2024, in + preparation). + + ----------------- + April 15, 2024 + ----------------- + PHREEQC: Fixed a memory error with iso.dat because it uses H3O+ instead of + H+. The SC variable was uninitialized in that situation. + + DATABASES: Amm.dat, phreeqc.dat, and pitzer.dat were updated with + revisions to viscosity and specific conductance. + + PhreeqcRM and IPhreeqc: Fixed bug with the temperature grid for llnl. Some + internal testing and list generators used the default temperature of 25C, + which caused an error if the temperature grid did not span 25C. + + ----------------- + March 25, 2024 + ----------------- + DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the + specific conductance can now be done with a Debye-Hückel-Onsager equation + that has both the electrophoretic and the relaxation term. (The standard + phreeqc calculation uses a simple electrophoretic term only.) For + individual ions, the equation can be multiplied with the viscosity ratio of + the solvent and the solution, and the ion-size a in the Debye-Hückel term + kappa_a can be made a function of the apparent molar volume of the ion. The + options are described and used in the databases. The additions extend the + applicability of the DHO equation to concentrations in the molar range, + reducing AARD (average of the absolute relative deviations) for SC and + transference numbers to less than 1% in many cases. For high KHCO3 + concentrations, the SCs indicate the presence of a KHCO3 complex that was + added to phreeqc.dat and Amm.dat. The AARD's are 0.18 % for NaCl, 0.48 % + for KCl, 0.51 % for MgCl2 and 0.89 % for CaCl2. More example files are + available at http://hydrochemistry.eu. + + PHREEQC Bug-fix: Option -density c[alculate] in SOLUTION_SPREAD was + corrected to give the iterated density of the solutions. + + PHREEQC: A new option has been added. The viscosity of the EDL + layer on SURFACE(s) can now be calculated and will then be used to + modify the diffusion coefficients. It is set by adding c(alculate) + after viscosity, for example, "-donnan 1e-8 viscosity calc". + + PHREEQC Bug-fix: Viscosity of the EDL layer on SURFACE(s), defined with, for + example, "-donnan 1e-8 viscosity 3", was omitted in Version 3.4.2. It is + now re-introduced in the calculations. + + PHREEQC Bug-fix: Basic now returns the contributions to the specific conductance + (t_sc("H+")) and the viscosity (f_visc("H+")) only when the species is present + in the solution. In previous versions a dummy value was returned when the + species was predefined, but absent in the actual solution calculation. + + PHREEQC Bug-fix: Limits for fugacity coefficients were set to be 0.01 < phi < 85 in + Peng-Robinson calculations. The limits were removed in version 3.7 (when calculating + H2S(g) solubilities). However, without the limits, all water turned into H2O(g) in some + cases and calculations failed. + ----------------- November 15, 2023 ----------------- @@ -27,7 +317,7 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ ----------------- June 1, 2023 ----------------- - Finalizing a Python version of PhreeqcRM that includes the BMI capabilities. + PhreeqcRM: Finalizing a Python version of PhreeqcRM that includes the BMI capabilities. Methods are documented in Python style and two test cases are available, one of which uses every Python method that is available. @@ -45,27 +335,26 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ viscosity of the solution when parameters are defined for the species with -viscosity. Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole eqution, assuming that the A term is small. The fractional contribution can be negative, for - example f_visc("K+") is usually smaller than zero. + example f_visc("K+") is usually less than zero. - Bug-fix: High T/P water phi became too small. Now limit how small phi of water can be - so that gas phase has reasonable H2O(g). - Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the first viscosity parameter was set to 0. - Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)22- species in - PHREEQC.dat, fitting the activities from pitzer.dat from 0 - 200 °C, and the solubilities of + Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in + phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 °C, and the solubilities of mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 - and new species Mg(SO4)22-). The parameters for calculating the apparent volume (-Vm) and the + and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the diffusion coefficients (-Dw) of the species were adapted using measured data of density and - conductance (SC). + conductance (SC). Example files are available at http://hydrochemistry.eu - Removed the NaCO3- species in PHREEQC.dat since they are not necessary for the calculation of - the specific conductance (SC) and their origin is unknown. Defined parameters in the - -analytical_expression, -gamma, -dw, -Vm and -viscosity for the NaHCO3 species in PHREEQC.dat, - using the data in Appelo, 2015, Appl. Geochem. 55, 62-71. (These data were used for defining - interaction parameters in pitzer.dat.) The parameters for the apparent volume (-Vm), the - diffusion coefficient (-Dw) and the viscosity of CO32- and HCO3- were adapted using measured + Removed the NaCO3- species in PHREEQC.dat since it is not necessary for the calculation of + the specific conductance (SC) and its origin is unknown. + + Defined parameters in the -analytical_expression, -gamma, -dw, -Vm and -viscosity for + the NaHCO3 species in phreeqc.dat and Amm.dat, using the data in Appelo, 2015, Appl. Geochem. + 55, 62-71. (These data were used for defining interaction parameters in + pitzer.dat.) The parameters for the apparent volume (-Vm), the diffusion + coefficient (-Dw) and the viscosity of CO3-2 and HCO3- were adapted using measured data of density, conductance and viscosity of binary solutions. The viscosity of the solution at P, T is now calculated and printed in the output file, and can @@ -79,14 +368,16 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the temperature and pressure of the solution, mi is the molality of species i, made dimensionless - by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel + by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and - temperature effects. The coefficients are: + temperature effects. + + The coefficients are: B = b0 + b1 exp(-b2 tC) - where b0, b1, and b2 are coefficients, and tC is the temperature in ºC. The temperature is - limited to 200°C. + where b0, b1, and b2 are coefficients, and tC is the temperature in °C. The temperature is + limited to 200 °C. fan = (2 - tan * Van / VCl-) @@ -99,7 +390,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ n = ((1 + fI)^d3 + ((zi^2 + zi) / 2 * mi)^d3 / (2 + fI) - where fI averages ionic strength effects and d3 is a parameter. + where fI averages ionic strength effects and d3 is a coefficient. + The coefficients are fitted on measured viscosities of binary solutions and entered with item -viscosity under keyword SOLUTION_SPECIES, for example for H+: @@ -111,8 +403,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ When the solute concentrations are seawater-like or higher, the viscosity is different from pure water (see figure at). To obtain a valid model for natural waters with phreeqc.dat, the complexes of SO42- with the major cations were redefined, as noted above. - The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients of the species, and therefore the parameters for calculating the I and T dependency of the diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- species. - Example files are in c:\phreeqc\viscosity. + The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients + of the species, and therefore the parameters for calculating the I and T dependency of the + diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- + species. Example files are available at http://hydrochemistry.eu. Implicit calculations with option -fix_current will now account for changing concentrations in the boundary solutions of the column. @@ -138,18 +432,19 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))), - where viscos_0_25 is the viscosity of pure water at 25 °C, viscos_0_tc is the viscosity of pure - water at the temperature of the solution. DH_A and DH_B are Debye-Hückel parameters, + where viscos_0_25 is the viscosity of pure water at 25 °C, viscos_0_tc is the viscosity of pure + water at the temperature of the solution. DH_A and DH_B are Debye-Hückel parameters, retrievable with PHREEQC Basic. The temperature correction is always applied in multicomponent, diffusive transport and for calculating the viscosity. - The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). The correction is applied when the option is set true in TRANSPORT, item -multi_D: + The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). + The correction is applied when the option is set true in TRANSPORT, item -multi_D: -multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion - # true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in + # true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in case -dw is not defined for a species), porosity (por = 0.3), limiting porosity (0.05) below which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). @@ -558,9 +853,9 @@ DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression Delta H is at reaction temperature, otherwise Delta H at 25C. -DH_A0(Na+") Debye-Huckel species-specific ion size parameter. +DH_A0(Na+") Debye-Hückel species-specific ion size parameter. -DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. +DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. EOL_NOTAB$ Omits the tab that is normally printed after EOL$. @@ -588,8 +883,8 @@ type$ , moles, 1) 0 sorted by 5th argument, 1, sorted by 3rd a March 10, 2021 ------------- PHREEQC: New Basic functions return (1) delta H of species, - (2) delta H of a phase, (3) Debye Huckel a0 (species-specific - ion size), and (4) Debye Huckel bdot (species-specific ion + (2) delta H of a phase, (3) Debye Hückel a0 (species-specific + ion size), and (4) Debye Hückel bdot (species-specific ion strength coefficient). DELTA_H_PHASE("Calcite") Delta H in KJ/mol. If an analytic expression exists, @@ -600,9 +895,9 @@ DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression exists Delta H is at reaction temperature, otherwise Delta H at 25C. -DH_A0(Na+") Debye-Huckel species-specific ion size parameter. +DH_A0(Na+") Debye-Hückel species-specific ion size parameter. -DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. +DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. ------------- March 10, 2021 @@ -622,8 +917,8 @@ DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. Busenberg (1982) used in pitzer.dat. Modified the -analytical_expression for dolomite in - phreeqc.dat and pitzer.dat, using data at 25°C from Hemingway - and Robie (1994) and 50-175°C from Bénézeth et al. (2018), GCA + phreeqc.dat and pitzer.dat, using data at 25 °C from Hemingway + and Robie (1994) and 50-175 °C from Bénézeth et al. (2018), GCA 224, 262-275. ------------- @@ -941,11 +1236,11 @@ Version 3.6.1: January 7, 2020 solution 0: MIX 0; 6 0. -- Thermal diffusion with the stagnant cells will be calculated when - temperatures differ by more than 0.1 oC. Multicomponent diffusion + temperatures differ by more than 0.1 °C. Multicomponent diffusion coefficients decrease with the viscosity of the solution, markedly affecting the results. File ex12b.phr in c:\phreeqc\exmpls compares traditional and multicomponent diffusive transport of heat and solutes - with temperatures changing from 0 to 25 oC. + with temperatures changing from 0 to 25 °C. TRANSPORT -implicit false/true 1 -30 @@ -1485,7 +1780,7 @@ Version 3.6.1: January 7, 2020 Eliminated prints of Total Carbon and Total CO2 in "Description of solution" when values are zero. - Pring and punch of cells in transport calculations with + Print and punch of cells in transport calculations with stagnant zones follows the order of the cell numbers. Enabled multicomponent diffusion among boundary and stagnant @@ -1569,7 +1864,7 @@ Version 3.4.0: November 9, 2017 (svn 12927) where the first number is the diffusion coeficient at 25 C, and the second number is a damping factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka, - 1997, Ind. Chem. Eng. Res. 36, 1932–1943: + 1997, Ind. Chem. Eng. Res. 36, 1932-1943: Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos). @@ -1817,7 +2112,7 @@ Version 3.3.8: September 13, 2016 (svn 11728) This function identifies all of the kinetic reactants in the current KINETICS definition and returns the sum of moles of all kinetic reactants. Count is number of kinetic - reactants. Name$ contains the kinetic reactant names. Type$ is “kin”. Moles contains the + reactants. Name$ contains the kinetic reactant names. Type$ is "kin". Moles contains the moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be determined by using a reaction name from Name$ as the first argument of the KINETICS_FORMULA$ Basic function. @@ -3028,11 +3323,11 @@ Version 3.0.0: February 1, 2013 reactions, the nonideal gas formulation of Peng and Robinson, and charting. All features of PHREEQC Version 3 are documented in U.S. Geological Survey - Techniques and Methods 6-A43, “Description of input + Techniques and Methods 6-A43, "Description of input and examples for PHREEQC Version 3--A computer program for speciation, batch-reaction, one- dimensional transport, and inverse geochemical - calculations”, available at + calculations", available at http://pubs.usgs.gov/tm/06/a43/. Features not previously documented include Pitzer and SIT aqueous models, CD-MUSIC surface complexation, isotopic @@ -3957,9 +4252,9 @@ Version 2.17.0: February 25, 2010 Changed the calculation of Specific Conductance (SC, uS/cm) to be for the actual temperature of the SOLUTION (in output and in BASIC function SC). - Previous versions calculated SC for 25 oC, whereas the + Previous versions calculated SC for 25 °C, whereas the complexation model is done at the actual temperature. - To obtain SC at 25 oC, use keyword REACTION_TEMPERATURE, + To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE, for example: SOLUTION 1; K 1; Cl 1; -temp 99 @@ -4059,12 +4354,12 @@ Version 2.17.0: February 25, 2010 log(K) of an exchange-half reaction depends on the equivalent fraction on the exchanger: - log(K) = log_k + a_f * (1 - ß_i) + log(K) = log_k + a_f * (1 - x_i) where log_k is the log of the equilibrium constant when all the sites are occupied by ion i, a_f is an empirical coefficient, and - ß_i is the equivalent fraction of i. + x_i is the equivalent fraction of i. a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ Debye-Hueckel parameters. @@ -4075,7 +4370,7 @@ Version 2.17.0: February 25, 2010 -gamma 4.0 0.075 0.50 The association constant for NaX becomes: - log(K) = -0.5 + 0.50 * (1 - ß_Na) + log(K) = -0.5 + 0.50 * (1 - x_Na) -------- svn 3453 @@ -4163,7 +4458,7 @@ Version 2.17.0: February 25, 2010 phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I where phi(i,inf) is the apparent molar volume of species i at - infinite dilution, s(t) is the Debije-Huckel limiting slope, beta(i) + infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i) is an empirical constant, and I is the ionic strength. s(t) is calculated as a function of temperature. Parameterizations of @@ -5262,7 +5557,7 @@ LLNL_AQUEOUS_MODEL_PARAMETERS--New keyword data block Added new keyword to make aqueous model similar to EQ3/6 and Geochemists Workbench when using llnl.dat as the database file. Values - of Debye-Huckel a and b and bdot (ionic strength + of Debye-Hückel a and b and bdot (ionic strength coefficient) are read at fixed temperatures. Linear interpolation occurs between temperatures. @@ -6783,7 +7078,7 @@ Version 2.3: Date: Tue January 2, 2001 Added new keyword to make aqueous model similar to LLNL and Geochemists Workbench when using llnl.dat as the database file. Values - of Debye-Huckel a and b and bdot (ionic strength + of Debye-Hückel a and b and bdot (ionic strength coefficient) are read at fixed temperatures. Linear interpolation occurs between temperatures. diff --git a/phreeqc3-examples/ex1.out b/phreeqc3-examples/ex1.out index be4a317d..1e5dee3b 100644 --- a/phreeqc3-examples/ex1.out +++ b/phreeqc3-examples/ex1.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -111,7 +112,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) N(-3) 1.724e-06 1.724e-06 N(5) 4.847e-06 4.847e-06 Na 4.854e-01 4.854e-01 - O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g) + O(0) 4.381e-04 4.381e-04 Equilibrium with O2(g) S(6) 2.926e-02 2.926e-02 Si 7.382e-05 7.382e-05 U 1.437e-08 1.437e-08 @@ -120,15 +121,15 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) pH = 8.220 pe = 8.451 - Specific Conductance (µS/cm, 25°C) = 52731 - Density (g/cm³) = 1.02327 - Volume (L) = 1.01279 - Viscosity (mPa s) = 0.95702 + Specific Conductance (µS/cm, 25°C) = 52856 + Density (g/cm³) = 1.02328 + Volume (L) = 1.01278 + Viscosity (mPa s) = 0.96029 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.741e-01 + Ionic strength (mol/kgw) = 6.704e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.239e-03 - Total CO2 (mol/kg) = 2.239e-03 + Total carbon (mol/kg) = 2.238e-03 + Total CO2 (mol/kg) = 2.238e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 @@ -140,7 +141,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) Redox couple pe Eh (volts) - N(-3)/N(5) 4.6754 0.2766 + N(-3)/N(5) 4.6747 0.2765 O(-2)/O(0) 12.4061 0.7339 ----------------------------Distribution of species---------------------------- @@ -148,182 +149,184 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 -C(4) 2.239e-03 - HCO3- 1.572e-03 1.062e-03 -2.804 -2.974 -0.170 26.61 - MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 - NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 - MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 - CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 - CO3-2 3.972e-05 8.263e-06 -4.401 -5.083 -0.682 -0.40 - CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 - CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43 - UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) - UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) - MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) - MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) - UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) - (CO2)2 3.382e-12 3.949e-12 -11.471 -11.403 0.067 68.87 - FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) - FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) + OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 +C(4) 2.238e-03 + HCO3- 1.541e-03 1.041e-03 -2.812 -2.983 -0.170 25.99 + MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 + NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 + MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 + CO3-2 3.888e-05 8.103e-06 -4.410 -5.091 -0.681 -0.52 + CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 + CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 + CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43 + KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 + UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) + UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) + MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) + MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) + UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) + (CO2)2 3.254e-12 3.797e-12 -11.488 -11.421 0.067 68.87 + FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) + FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) Ca 1.066e-02 - Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70 - CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 - CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 - CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 - CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0) - CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) + Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70 + CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 + CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 + CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 + CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0) + CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 - MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 - HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0) - MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 - MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 - FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) - FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) - FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) - FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) -Fe(2) 6.471e-19 - Fe+2 4.889e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71 - FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) - FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 - FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) - FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) - FeOH+ 8.696e-21 5.768e-21 -20.061 -20.239 -0.178 (0) - Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.098 0.067 (0) - Fe(OH)3- 7.282e-26 4.830e-26 -25.138 -25.316 -0.178 (0) - FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) + Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 + MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 + HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) + MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 + MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 + FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) + FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) + FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) + FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) +Fe(2) 6.342e-19 + Fe+2 4.879e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72 + FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) + FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 + FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) + FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) + FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0) + Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0) + Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0) + FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) Fe(3) 3.711e-08 - Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) - Fe(OH)4- 7.113e-09 4.804e-09 -8.148 -8.318 -0.170 (0) - Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0) - FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0) - FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) - FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) - FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) - Fe+3 3.430e-19 2.727e-20 -18.465 -19.564 -1.100 (0) - Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) - FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) - Fe2(OH)2+4 2.362e-24 2.210e-26 -23.627 -25.656 -2.029 (0) - FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) - Fe3(OH)4+5 1.055e-29 7.127e-33 -28.977 -32.147 -3.170 (0) + Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0) + Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0) + Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0) + FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0) + FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) + FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) + FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) + Fe+3 3.421e-19 2.725e-20 -18.466 -19.565 -1.099 (0) + Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) + FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) + Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0) + FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) + Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 + H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61 K 1.058e-02 - K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66 - KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 + K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 + KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 + KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 Mg 5.507e-02 - Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41 - MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 - MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 - Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 - MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 - MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0) + Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 + MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 + MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 + Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 + MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 + MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) Mn(2) 3.773e-09 - Mn+2 2.095e-09 4.803e-10 -8.679 -9.318 -0.640 -16.36 - MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 - MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) - MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 - MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 - MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) - MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 - MnOH+ 3.029e-12 2.009e-12 -11.519 -11.697 -0.178 (0) - Mn(OH)3- 4.946e-20 3.281e-20 -19.306 -19.484 -0.178 (0) - Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 -Mn(3) 5.274e-26 - Mn+3 5.274e-26 4.193e-27 -25.278 -26.377 -1.100 (0) + Mn+2 2.125e-09 4.877e-10 -8.673 -9.312 -0.639 -16.37 + MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 + MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) + MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 + MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 + MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) + MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 + MnOH+ 3.075e-12 2.040e-12 -11.512 -11.690 -0.178 (0) + Mn(OH)3- 5.021e-20 3.332e-20 -19.299 -19.477 -0.178 (0) + Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 +Mn(3) 5.345e-26 + Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0) N(-3) 1.724e-06 - NH4+ 1.597e-06 8.981e-07 -5.797 -6.047 -0.250 18.44 - NH3 7.272e-08 8.494e-08 -7.138 -7.071 0.067 24.42 - NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 + NH4+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48 + NH3 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42 + NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 N(5) 4.847e-06 - NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29 - Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 + NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29 + Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 Na 4.854e-01 - Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50 - NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 - NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 - NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0) -O(0) 4.377e-04 - O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40 + Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 + NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 + NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 + NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0) +O(0) 4.381e-04 + O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40 S(6) 2.926e-02 - SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77 - NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 - MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 - CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 - Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 - KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 - NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 - HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96 - MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 - CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) - FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) - Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) - FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 - FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) - FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) + NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 + SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42 + MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 + CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 + KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 + Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 + NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 + HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 + MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 + CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) + FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) + FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 + Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) + FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) + FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) Si 7.382e-05 - H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) -U(4) 9.204e-22 - U(OH)5- 9.202e-22 6.872e-22 -21.036 -21.163 -0.127 (0) - U(OH)4 1.470e-25 1.716e-25 -24.833 -24.765 0.067 (0) - U+4 0.000e+00 0.000e+00 -47.044 -49.073 -2.029 (0) -U(5) 1.445e-18 - UO2+ 1.445e-18 1.079e-18 -17.840 -17.967 -0.127 (0) + H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) +U(4) 9.706e-22 + U(OH)5- 9.704e-22 7.243e-22 -21.013 -21.140 -0.127 (0) + U(OH)4 1.550e-25 1.809e-25 -24.810 -24.743 0.067 (0) + U+4 0.000e+00 0.000e+00 -47.018 -49.051 -2.032 (0) +U(5) 1.521e-18 + UO2+ 1.521e-18 1.135e-18 -17.818 -17.945 -0.127 (0) U(6) 1.437e-08 - UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) - UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) - UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) - UO2OH+ 3.018e-14 2.254e-14 -13.520 -13.647 -0.127 (0) - UO2+2 2.696e-16 8.384e-17 -15.569 -16.077 -0.507 (0) - (UO2)2(OH)2+2 1.416e-21 4.405e-22 -20.849 -21.356 -0.507 (0) - (UO2)3(OH)5+ 2.059e-23 1.538e-23 -22.686 -22.813 -0.127 (0) + UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) + UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) + UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) + UO2OH+ 3.172e-14 2.368e-14 -13.499 -13.626 -0.127 (0) + UO2+2 2.837e-16 8.807e-17 -15.547 -16.055 -0.508 (0) + (UO2)2(OH)2+2 1.566e-21 4.860e-22 -20.805 -21.313 -0.508 (0) + (UO2)3(OH)5+ 2.388e-23 1.782e-23 -22.622 -22.749 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.96 -5.24 -4.28 CaSO4 - Aragonite 0.64 -7.70 -8.34 CaCO3 - Arcanite -5.12 -7.00 -1.88 K2SO4 - Calcite 0.78 -7.70 -8.48 CaCO3 + Anhydrite -1.09 -5.37 -4.28 CaSO4 + Aragonite 0.64 -7.69 -8.34 CaCO3 + Arcanite -5.26 -7.14 -1.88 K2SO4 + Calcite 0.79 -7.69 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.37 -4.83 -1.47 CO2 - Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2 - Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O + Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.37 -4.84 -1.47 CO2 + Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2 + Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Goethite 6.08 5.08 -1.00 FeOOH - Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O + Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.48 -0.91 1.57 NaCl - Hausmannite 1.55 62.58 61.03 Mn3O4 + Halite -2.49 -0.92 1.57 NaCl + Hausmannite 1.57 62.60 61.03 Mn3O4 Hematite 14.17 10.17 -4.01 Fe2O3 - Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O - Jarosite-K -7.65 -16.86 -9.21 KFe3(SO4)2(OH)6 - Kieserite -3.33 -4.49 -1.16 MgSO4:H2O - Manganite 2.39 27.73 25.34 MnOOH - Melanterite -19.42 -21.63 -2.21 FeSO4:7H2O - Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O - NH3(g) -8.87 -7.07 1.80 NH3 + Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O + Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6 + Kieserite -3.45 -4.62 -1.16 MgSO4:H2O + Manganite 2.40 27.74 25.34 MnOOH + Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O + Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O + NH3(g) -8.86 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 - Pyrochroite -8.10 7.10 15.20 Mn(OH)2 + Pyrochroite -8.09 7.11 15.20 Mn(OH)2 Pyrolusite 6.97 48.35 41.38 MnO2:H2O Quartz -0.09 -4.07 -3.98 SiO2 Rhodochrosite -3.27 -14.40 -11.13 MnCO3 - Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O - Siderite -13.14 -24.03 -10.89 FeCO3 - SiO2(a) -1.35 -4.07 -2.71 SiO2 - Sylvite -3.53 -2.63 0.90 KCl - Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2 - Thenardite -3.25 -3.56 -0.30 Na2SO4 - Uraninite -12.72 -16.21 -3.49 UO2 + Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O + Siderite -13.15 -24.04 -10.89 FeCO3 + SiO2(a) -1.36 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.71 -0.30 Na2SO4 + Uraninite -12.70 -16.19 -3.49 UO2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex10.out b/phreeqc3-examples/ex10.out index 14307fca..a4bf78c6 100644 --- a/phreeqc3-examples/ex10.out +++ b/phreeqc3-examples/ex10.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -117,21 +118,21 @@ Initial solution 1. ----------------------------Description of solution---------------------------- - pH = 7.969 Charge balance + pH = 7.963 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 676 + Specific Conductance (µS/cm, 25°C) = 701 Density (g/cm³) = 0.99755 - Volume (L) = 1.00309 - Viscosity (mPa s) = 0.89349 + Volume (L) = 1.00310 + Viscosity (mPa s) = 0.89435 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.105e-02 + Ionic strength (mol/kgw) = 1.134e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.864e-03 Total CO2 (mol/kg) = 7.864e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -5.380e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 + Electrical balance (eq) = 6.473e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 Total H = 1.110200e+02 Total O = 5.552965e+01 @@ -140,39 +141,39 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.052e-06 9.419e-07 -5.978 -6.026 -0.048 -4.03 - H+ 1.180e-08 1.074e-08 -7.928 -7.969 -0.041 0.00 + OH- 1.039e-06 9.295e-07 -5.983 -6.032 -0.048 -4.03 + H+ 1.197e-08 1.089e-08 -7.922 -7.963 -0.041 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -75.159 -75.158 0.001 35.46 + CH4 0.000e+00 0.000e+00 -75.099 -75.098 0.001 35.46 C(4) 7.864e-03 - HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.66 - CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 - CO2 1.592e-04 1.595e-04 -3.798 -3.797 0.001 34.43 - CaCO3 1.144e-04 1.147e-04 -3.941 -3.940 0.001 -14.60 - CO3-2 4.369e-05 2.882e-05 -4.360 -4.540 -0.181 -3.76 - (CO2)2 4.657e-10 4.669e-10 -9.332 -9.331 0.001 68.87 + HCO3- 7.466e-03 6.720e-03 -2.127 -2.173 -0.046 24.65 + CO2 1.643e-04 1.645e-04 -3.784 -3.784 0.001 34.43 + CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60 + CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 122.69 + CO3-2 4.409e-05 2.895e-05 -4.356 -4.538 -0.183 -3.64 + (CO2)2 4.956e-10 4.969e-10 -9.305 -9.304 0.001 68.87 Ca 3.932e-03 - Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.91 - CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 - CaCO3 1.144e-04 1.147e-04 -3.941 -3.940 0.001 -14.60 - CaOH+ 4.077e-08 3.661e-08 -7.390 -7.436 -0.047 (0) -H(0) 1.630e-27 - H2 8.150e-28 8.171e-28 -27.089 -27.088 0.001 28.61 -O(0) 1.245e-38 - O2 6.225e-39 6.241e-39 -38.206 -38.205 0.001 30.40 + Ca+2 3.742e-03 2.455e-03 -2.427 -2.610 -0.183 -17.91 + CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60 + CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 122.69 + CaOH+ 4.173e-08 3.742e-08 -7.380 -7.427 -0.047 (0) +H(0) 1.674e-27 + H2 8.369e-28 8.391e-28 -27.077 -27.076 0.001 28.61 +O(0) 1.181e-38 + O2 5.903e-39 5.918e-39 -38.229 -38.228 0.001 30.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite 1.17 -7.17 -8.34 CaCO3 - Calcite 1.31 -7.17 -8.48 CaCO3 - CH4(g) -72.36 -75.16 -2.80 CH4 - CO2(g) -2.33 -3.80 -1.47 CO2 - H2(g) -23.99 -27.09 -3.10 H2 + Aragonite 1.19 -7.15 -8.34 CaCO3 + Calcite 1.33 -7.15 -8.48 CaCO3 + CH4(g) -72.30 -75.10 -2.80 CH4 + CO2(g) -2.32 -3.78 -1.47 CO2 + H2(g) -23.98 -27.08 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.31 -38.20 -2.89 O2 + O2(g) -35.34 -38.23 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -191,62 +192,62 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.582e-03 -CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.934e-02 +Aragonite 0.00 -8.34 -8.34 1.000e+01 9.994e+00 -5.997e-03 +CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.379e-02 5.378e-02 - Ca 1.051e-02 1.051e-02 + C 5.262e-02 5.261e-02 + Ca 9.930e-03 9.929e-03 ----------------------------Description of solution---------------------------- - pH = 6.064 Charge balance - pe = 11.821 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1713 - Density (g/cm³) = 0.99872 - Volume (L) = 1.00431 - Viscosity (mPa s) = 0.89762 + pH = 6.058 Charge balance + pe = 11.902 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1708 + Density (g/cm³) = 0.99860 + Volume (L) = 1.00434 + Viscosity (mPa s) = 0.89962 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.901e-02 + Ionic strength (mol/kgw) = 2.900e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.103e-02 - Total CO2 (mol/kg) = 5.379e-02 + Total alkalinity (eq/kg) = 1.986e-02 + Total CO2 (mol/kg) = 5.262e-02 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.415e-12 + Electrical balance (eq) = 1.002e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110200e+02 - Total O = 5.562807e+01 + Total O = 5.562514e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.847e-07 8.621e-07 -6.007 -6.064 -0.058 0.00 - OH- 1.386e-08 1.173e-08 -7.858 -7.931 -0.073 -3.95 + H+ 9.999e-07 8.753e-07 -6.000 -6.058 -0.058 0.00 + OH- 1.365e-08 1.155e-08 -7.865 -7.937 -0.073 -3.95 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.181 -120.178 0.003 35.46 -C(4) 5.379e-02 + CH4 0.000e+00 0.000e+00 -120.774 -120.771 0.003 35.46 +C(4) 5.262e-02 CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43 - HCO3- 1.976e-02 1.694e-02 -1.704 -1.771 -0.067 24.77 - CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77 + HCO3- 1.946e-02 1.669e-02 -1.711 -1.778 -0.067 24.73 + CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 122.73 (CO2)2 1.970e-05 1.984e-05 -4.705 -4.703 0.003 68.87 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 - CO3-2 1.704e-06 9.217e-07 -5.769 -6.035 -0.267 -3.47 -Ca 1.051e-02 - Ca+2 9.251e-03 5.005e-03 -2.034 -2.301 -0.267 -17.74 - CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77 + CO3-2 1.652e-06 8.940e-07 -5.782 -6.049 -0.267 -3.39 +Ca 9.930e-03 + Ca+2 9.536e-03 5.160e-03 -2.021 -2.287 -0.267 -17.74 + CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 122.73 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 - CaOH+ 1.130e-09 9.625e-10 -8.947 -9.017 -0.070 (0) -H(0) 2.380e-39 - H2 1.190e-39 1.198e-39 -38.924 -38.922 0.003 28.61 -O(0) 5.758e-15 - O2 2.879e-15 2.898e-15 -14.541 -14.538 0.003 30.40 + CaOH+ 1.148e-09 9.773e-10 -8.940 -9.010 -0.070 (0) +H(0) 1.692e-39 + H2 8.460e-40 8.517e-40 -39.073 -39.070 0.003 28.61 +O(0) 1.139e-14 + O2 5.697e-15 5.735e-15 -14.244 -14.241 0.003 30.40 ------------------------------Saturation indices------------------------------- @@ -254,11 +255,11 @@ O(0) 5.758e-15 Aragonite 0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -117.38 -120.18 -2.80 CH4 + CH4(g) -117.97 -120.77 -2.80 CH4 CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995 - H2(g) -35.82 -38.92 -3.10 H2 + H2(g) -35.97 -39.07 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -11.65 -14.54 -2.89 O2 + O2(g) -11.35 -14.24 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -355,9 +356,9 @@ Reaction step number: 1 SrCO3 added: 1.0000e-05 Log Sigma pi: -8.3356e+00 XAragonite: 9.9996e-01 -XStrontianite: 4.2174e-05 -XCa: 9.9905e-01 -XSr: 9.5081e-04 +XStrontianite: 4.0997e-05 +XCa: 9.9899e-01 +XSr: 1.0068e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -368,9 +369,9 @@ Reaction step number: 2 SrCO3 added: 2.0000e-05 Log Sigma pi: -8.3352e+00 XAragonite: 9.9992e-01 -XStrontianite: 8.4457e-05 -XCa: 9.9810e-01 -XSr: 1.9009e-03 +XStrontianite: 8.2099e-05 +XCa: 9.9799e-01 +XSr: 2.0128e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -379,11 +380,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 3 SrCO3 added: 3.0000e-05 -Log Sigma pi: -8.3348e+00 -XAragonite: 9.9987e-01 -XStrontianite: 1.2685e-04 -XCa: 9.9715e-01 -XSr: 2.8504e-03 +Log Sigma pi: -8.3349e+00 +XAragonite: 9.9988e-01 +XStrontianite: 1.2331e-04 +XCa: 9.9698e-01 +XSr: 3.0181e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -393,10 +394,10 @@ Simulation number: 4 Reaction step number: 4 SrCO3 added: 4.0000e-05 Log Sigma pi: -8.3345e+00 -XAragonite: 9.9983e-01 -XStrontianite: 1.6936e-04 -XCa: 9.9620e-01 -XSr: 3.7992e-03 +XAragonite: 9.9984e-01 +XStrontianite: 1.6462e-04 +XCa: 9.9598e-01 +XSr: 4.0226e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -407,9 +408,9 @@ Reaction step number: 5 SrCO3 added: 5.0000e-05 Log Sigma pi: -8.3341e+00 XAragonite: 9.9979e-01 -XStrontianite: 2.1197e-04 -XCa: 9.9525e-01 -XSr: 4.7473e-03 +XStrontianite: 2.0605e-04 +XCa: 9.9497e-01 +XSr: 5.0263e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -420,9 +421,9 @@ Reaction step number: 6 SrCO3 added: 6.0000e-05 Log Sigma pi: -8.3337e+00 XAragonite: 9.9975e-01 -XStrontianite: 2.5470e-04 -XCa: 9.9431e-01 -XSr: 5.6947e-03 +XStrontianite: 2.4757e-04 +XCa: 9.9397e-01 +XSr: 6.0292e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -431,11 +432,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 7 SrCO3 added: 7.0000e-05 -Log Sigma pi: -8.3333e+00 -XAragonite: 9.9970e-01 -XStrontianite: 2.9754e-04 -XCa: 9.9336e-01 -XSr: 6.6414e-03 +Log Sigma pi: -8.3334e+00 +XAragonite: 9.9971e-01 +XStrontianite: 2.8921e-04 +XCa: 9.9297e-01 +XSr: 7.0313e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -444,11 +445,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 8 SrCO3 added: 8.0000e-05 -Log Sigma pi: -8.3329e+00 -XAragonite: 9.9966e-01 -XStrontianite: 3.4049e-04 -XCa: 9.9241e-01 -XSr: 7.5875e-03 +Log Sigma pi: -8.3330e+00 +XAragonite: 9.9967e-01 +XStrontianite: 3.3096e-04 +XCa: 9.9197e-01 +XSr: 8.0327e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -457,11 +458,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 9 SrCO3 added: 9.0000e-05 -Log Sigma pi: -8.3325e+00 -XAragonite: 9.9962e-01 -XStrontianite: 3.8355e-04 -XCa: 9.9147e-01 -XSr: 8.5329e-03 +Log Sigma pi: -8.3326e+00 +XAragonite: 9.9963e-01 +XStrontianite: 3.7281e-04 +XCa: 9.9097e-01 +XSr: 9.0333e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -470,11 +471,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 10 SrCO3 added: 1.0000e-04 -Log Sigma pi: -8.3321e+00 -XAragonite: 9.9957e-01 -XStrontianite: 4.2673e-04 -XCa: 9.9052e-01 -XSr: 9.4776e-03 +Log Sigma pi: -8.3322e+00 +XAragonite: 9.9959e-01 +XStrontianite: 4.1478e-04 +XCa: 9.8997e-01 +XSr: 1.0033e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -483,11 +484,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 11 SrCO3 added: 1.1000e-04 -Log Sigma pi: -8.3317e+00 -XAragonite: 9.9953e-01 -XStrontianite: 4.7002e-04 -XCa: 9.8958e-01 -XSr: 1.0422e-02 +Log Sigma pi: -8.3319e+00 +XAragonite: 9.9954e-01 +XStrontianite: 4.5685e-04 +XCa: 9.8897e-01 +XSr: 1.1032e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -496,11 +497,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 12 SrCO3 added: 1.2000e-04 -Log Sigma pi: -8.3314e+00 -XAragonite: 9.9949e-01 -XStrontianite: 5.1343e-04 -XCa: 9.8864e-01 -XSr: 1.1365e-02 +Log Sigma pi: -8.3315e+00 +XAragonite: 9.9950e-01 +XStrontianite: 4.9903e-04 +XCa: 9.8797e-01 +XSr: 1.2030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -509,11 +510,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 13 SrCO3 added: 1.3000e-04 -Log Sigma pi: -8.3310e+00 -XAragonite: 9.9944e-01 -XStrontianite: 5.5695e-04 -XCa: 9.8769e-01 -XSr: 1.2308e-02 +Log Sigma pi: -8.3311e+00 +XAragonite: 9.9946e-01 +XStrontianite: 5.4133e-04 +XCa: 9.8697e-01 +XSr: 1.3028e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -522,11 +523,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 14 SrCO3 added: 1.4000e-04 -Log Sigma pi: -8.3306e+00 -XAragonite: 9.9940e-01 -XStrontianite: 6.0059e-04 -XCa: 9.8675e-01 -XSr: 1.3250e-02 +Log Sigma pi: -8.3307e+00 +XAragonite: 9.9942e-01 +XStrontianite: 5.8373e-04 +XCa: 9.8598e-01 +XSr: 1.4025e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -535,11 +536,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 15 SrCO3 added: 1.5000e-04 -Log Sigma pi: -8.3302e+00 -XAragonite: 9.9936e-01 -XStrontianite: 6.4434e-04 -XCa: 9.8581e-01 -XSr: 1.4191e-02 +Log Sigma pi: -8.3304e+00 +XAragonite: 9.9937e-01 +XStrontianite: 6.2625e-04 +XCa: 9.8498e-01 +XSr: 1.5021e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -548,11 +549,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 16 SrCO3 added: 1.6000e-04 -Log Sigma pi: -8.3298e+00 -XAragonite: 9.9931e-01 -XStrontianite: 6.8821e-04 -XCa: 9.8487e-01 -XSr: 1.5132e-02 +Log Sigma pi: -8.3300e+00 +XAragonite: 9.9933e-01 +XStrontianite: 6.6888e-04 +XCa: 9.8398e-01 +XSr: 1.6016e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -561,11 +562,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 17 SrCO3 added: 1.7000e-04 -Log Sigma pi: -8.3294e+00 -XAragonite: 9.9927e-01 -XStrontianite: 7.3220e-04 -XCa: 9.8393e-01 -XSr: 1.6072e-02 +Log Sigma pi: -8.3296e+00 +XAragonite: 9.9929e-01 +XStrontianite: 7.1162e-04 +XCa: 9.8299e-01 +XSr: 1.7010e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -574,11 +575,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 18 SrCO3 added: 1.8000e-04 -Log Sigma pi: -8.3290e+00 -XAragonite: 9.9922e-01 -XStrontianite: 7.7630e-04 -XCa: 9.8299e-01 -XSr: 1.7011e-02 +Log Sigma pi: -8.3292e+00 +XAragonite: 9.9925e-01 +XStrontianite: 7.5447e-04 +XCa: 9.8200e-01 +XSr: 1.8004e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -587,11 +588,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 19 SrCO3 added: 1.9000e-04 -Log Sigma pi: -8.3286e+00 -XAragonite: 9.9918e-01 -XStrontianite: 8.2052e-04 -XCa: 9.8205e-01 -XSr: 1.7950e-02 +Log Sigma pi: -8.3288e+00 +XAragonite: 9.9920e-01 +XStrontianite: 7.9744e-04 +XCa: 9.8100e-01 +XSr: 1.8997e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -600,11 +601,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 20 SrCO3 added: 2.0000e-04 -Log Sigma pi: -8.3283e+00 -XAragonite: 9.9914e-01 -XStrontianite: 8.6487e-04 -XCa: 9.8111e-01 -XSr: 1.8887e-02 +Log Sigma pi: -8.3285e+00 +XAragonite: 9.9916e-01 +XStrontianite: 8.4052e-04 +XCa: 9.8001e-01 +XSr: 1.9989e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -613,11 +614,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 21 SrCO3 added: 2.1000e-04 -Log Sigma pi: -8.3279e+00 -XAragonite: 9.9909e-01 -XStrontianite: 9.0932e-04 -XCa: 9.8018e-01 -XSr: 1.9825e-02 +Log Sigma pi: -8.3281e+00 +XAragonite: 9.9912e-01 +XStrontianite: 8.8372e-04 +XCa: 9.7902e-01 +XSr: 2.0980e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -626,11 +627,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 22 SrCO3 added: 2.2000e-04 -Log Sigma pi: -8.3275e+00 -XAragonite: 9.9905e-01 -XStrontianite: 9.5390e-04 -XCa: 9.7924e-01 -XSr: 2.0761e-02 +Log Sigma pi: -8.3277e+00 +XAragonite: 9.9907e-01 +XStrontianite: 9.2703e-04 +XCa: 9.7803e-01 +XSr: 2.1970e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -639,11 +640,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 23 SrCO3 added: 2.3000e-04 -Log Sigma pi: -8.3271e+00 -XAragonite: 9.9900e-01 -XStrontianite: 9.9860e-04 -XCa: 9.7830e-01 -XSr: 2.1697e-02 +Log Sigma pi: -8.3273e+00 +XAragonite: 9.9903e-01 +XStrontianite: 9.7045e-04 +XCa: 9.7704e-01 +XSr: 2.2960e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -652,11 +653,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 24 SrCO3 added: 2.4000e-04 -Log Sigma pi: -8.3267e+00 -XAragonite: 9.9896e-01 -XStrontianite: 1.0434e-03 -XCa: 9.7737e-01 -XSr: 2.2633e-02 +Log Sigma pi: -8.3270e+00 +XAragonite: 9.9899e-01 +XStrontianite: 1.0140e-03 +XCa: 9.7605e-01 +XSr: 2.3949e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -665,11 +666,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 25 SrCO3 added: 2.5000e-04 -Log Sigma pi: -8.3263e+00 -XAragonite: 9.9891e-01 -XStrontianite: 1.0884e-03 -XCa: 9.7643e-01 -XSr: 2.3567e-02 +Log Sigma pi: -8.3266e+00 +XAragonite: 9.9894e-01 +XStrontianite: 1.0577e-03 +XCa: 9.7506e-01 +XSr: 2.4937e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -678,11 +679,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 26 SrCO3 added: 2.6000e-04 -Log Sigma pi: -8.3259e+00 -XAragonite: 9.9887e-01 -XStrontianite: 1.1334e-03 -XCa: 9.7550e-01 -XSr: 2.4501e-02 +Log Sigma pi: -8.3262e+00 +XAragonite: 9.9890e-01 +XStrontianite: 1.1014e-03 +XCa: 9.7408e-01 +XSr: 2.5925e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -691,11 +692,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 27 SrCO3 added: 2.7000e-04 -Log Sigma pi: -8.3255e+00 -XAragonite: 9.9882e-01 -XStrontianite: 1.1786e-03 -XCa: 9.7457e-01 -XSr: 2.5434e-02 +Log Sigma pi: -8.3258e+00 +XAragonite: 9.9885e-01 +XStrontianite: 1.1453e-03 +XCa: 9.7309e-01 +XSr: 2.6911e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -704,11 +705,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 28 SrCO3 added: 2.8000e-04 -Log Sigma pi: -8.3252e+00 -XAragonite: 9.9878e-01 -XStrontianite: 1.2239e-03 -XCa: 9.7363e-01 -XSr: 2.6367e-02 +Log Sigma pi: -8.3254e+00 +XAragonite: 9.9881e-01 +XStrontianite: 1.1893e-03 +XCa: 9.7210e-01 +XSr: 2.7897e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -717,11 +718,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 29 SrCO3 added: 2.9000e-04 -Log Sigma pi: -8.3248e+00 -XAragonite: 9.9873e-01 -XStrontianite: 1.2693e-03 -XCa: 9.7270e-01 -XSr: 2.7299e-02 +Log Sigma pi: -8.3251e+00 +XAragonite: 9.9877e-01 +XStrontianite: 1.2335e-03 +XCa: 9.7112e-01 +XSr: 2.8882e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -730,11 +731,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 30 SrCO3 added: 3.0000e-04 -Log Sigma pi: -8.3244e+00 -XAragonite: 9.9869e-01 -XStrontianite: 1.3149e-03 -XCa: 9.7177e-01 -XSr: 2.8230e-02 +Log Sigma pi: -8.3247e+00 +XAragonite: 9.9872e-01 +XStrontianite: 1.2777e-03 +XCa: 9.7013e-01 +XSr: 2.9866e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -743,11 +744,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 31 SrCO3 added: 3.1000e-04 -Log Sigma pi: -8.3240e+00 -XAragonite: 9.9864e-01 -XStrontianite: 1.3606e-03 -XCa: 9.7084e-01 -XSr: 2.9160e-02 +Log Sigma pi: -8.3243e+00 +XAragonite: 9.9868e-01 +XStrontianite: 1.3221e-03 +XCa: 9.6915e-01 +XSr: 3.0850e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -756,11 +757,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 32 SrCO3 added: 3.2000e-04 -Log Sigma pi: -8.3236e+00 -XAragonite: 9.9859e-01 -XStrontianite: 1.4064e-03 -XCa: 9.6991e-01 -XSr: 3.0090e-02 +Log Sigma pi: -8.3239e+00 +XAragonite: 9.9863e-01 +XStrontianite: 1.3666e-03 +XCa: 9.6817e-01 +XSr: 3.1833e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -769,11 +770,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 33 SrCO3 added: 3.3000e-04 -Log Sigma pi: -8.3232e+00 -XAragonite: 9.9855e-01 -XStrontianite: 1.4523e-03 -XCa: 9.6898e-01 -XSr: 3.1019e-02 +Log Sigma pi: -8.3236e+00 +XAragonite: 9.9859e-01 +XStrontianite: 1.4112e-03 +XCa: 9.6719e-01 +XSr: 3.2815e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -782,11 +783,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 34 SrCO3 added: 3.4000e-04 -Log Sigma pi: -8.3228e+00 -XAragonite: 9.9850e-01 -XStrontianite: 1.4984e-03 -XCa: 9.6805e-01 -XSr: 3.1948e-02 +Log Sigma pi: -8.3232e+00 +XAragonite: 9.9854e-01 +XStrontianite: 1.4559e-03 +XCa: 9.6620e-01 +XSr: 3.3796e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -795,11 +796,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 35 SrCO3 added: 3.5000e-04 -Log Sigma pi: -8.3224e+00 -XAragonite: 9.9846e-01 -XStrontianite: 1.5445e-03 -XCa: 9.6712e-01 -XSr: 3.2876e-02 +Log Sigma pi: -8.3228e+00 +XAragonite: 9.9850e-01 +XStrontianite: 1.5007e-03 +XCa: 9.6522e-01 +XSr: 3.4776e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -808,11 +809,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 36 SrCO3 added: 3.6000e-04 -Log Sigma pi: -8.3220e+00 -XAragonite: 9.9841e-01 -XStrontianite: 1.5909e-03 -XCa: 9.6620e-01 -XSr: 3.3803e-02 +Log Sigma pi: -8.3224e+00 +XAragonite: 9.9845e-01 +XStrontianite: 1.5457e-03 +XCa: 9.6424e-01 +XSr: 3.5756e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -821,11 +822,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 37 SrCO3 added: 3.7000e-04 -Log Sigma pi: -8.3217e+00 -XAragonite: 9.9836e-01 -XStrontianite: 1.6373e-03 -XCa: 9.6527e-01 -XSr: 3.4729e-02 +Log Sigma pi: -8.3220e+00 +XAragonite: 9.9841e-01 +XStrontianite: 1.5908e-03 +XCa: 9.6327e-01 +XSr: 3.6735e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -834,11 +835,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 38 SrCO3 added: 3.8000e-04 -Log Sigma pi: -8.3213e+00 -XAragonite: 9.9832e-01 -XStrontianite: 1.6839e-03 -XCa: 9.6435e-01 -XSr: 3.5655e-02 +Log Sigma pi: -8.3217e+00 +XAragonite: 9.9836e-01 +XStrontianite: 1.6360e-03 +XCa: 9.6229e-01 +XSr: 3.7713e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -847,11 +848,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 39 SrCO3 added: 3.9000e-04 -Log Sigma pi: -8.3209e+00 -XAragonite: 9.9827e-01 -XStrontianite: 1.7305e-03 -XCa: 9.6342e-01 -XSr: 3.6580e-02 +Log Sigma pi: -8.3213e+00 +XAragonite: 9.9832e-01 +XStrontianite: 1.6814e-03 +XCa: 9.6131e-01 +XSr: 3.8690e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -860,11 +861,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 40 SrCO3 added: 4.0000e-04 -Log Sigma pi: -8.3205e+00 -XAragonite: 9.9822e-01 -XStrontianite: 1.7774e-03 -XCa: 9.6250e-01 -XSr: 3.7504e-02 +Log Sigma pi: -8.3209e+00 +XAragonite: 9.9827e-01 +XStrontianite: 1.7268e-03 +XCa: 9.6033e-01 +XSr: 3.9667e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -873,11 +874,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 41 SrCO3 added: 4.1000e-04 -Log Sigma pi: -8.3201e+00 -XAragonite: 9.9818e-01 -XStrontianite: 1.8243e-03 -XCa: 9.6157e-01 -XSr: 3.8428e-02 +Log Sigma pi: -8.3205e+00 +XAragonite: 9.9823e-01 +XStrontianite: 1.7724e-03 +XCa: 9.5936e-01 +XSr: 4.0643e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -886,11 +887,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 42 SrCO3 added: 4.2000e-04 -Log Sigma pi: -8.3197e+00 -XAragonite: 9.9813e-01 -XStrontianite: 1.8714e-03 -XCa: 9.6065e-01 -XSr: 3.9351e-02 +Log Sigma pi: -8.3201e+00 +XAragonite: 9.9818e-01 +XStrontianite: 1.8182e-03 +XCa: 9.5838e-01 +XSr: 4.1618e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -899,11 +900,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 43 SrCO3 added: 4.3000e-04 -Log Sigma pi: -8.3193e+00 -XAragonite: 9.9808e-01 -XStrontianite: 1.9186e-03 -XCa: 9.5973e-01 -XSr: 4.0274e-02 +Log Sigma pi: -8.3198e+00 +XAragonite: 9.9814e-01 +XStrontianite: 1.8640e-03 +XCa: 9.5741e-01 +XSr: 4.2592e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -912,11 +913,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 44 SrCO3 added: 4.4000e-04 -Log Sigma pi: -8.3189e+00 -XAragonite: 9.9803e-01 -XStrontianite: 1.9660e-03 -XCa: 9.5880e-01 -XSr: 4.1195e-02 +Log Sigma pi: -8.3194e+00 +XAragonite: 9.9809e-01 +XStrontianite: 1.9100e-03 +XCa: 9.5643e-01 +XSr: 4.3566e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -925,11 +926,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 45 SrCO3 added: 4.5000e-04 -Log Sigma pi: -8.3185e+00 -XAragonite: 9.9799e-01 -XStrontianite: 2.0134e-03 -XCa: 9.5788e-01 -XSr: 4.2117e-02 +Log Sigma pi: -8.3190e+00 +XAragonite: 9.9804e-01 +XStrontianite: 1.9561e-03 +XCa: 9.5546e-01 +XSr: 4.4538e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -938,11 +939,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 46 SrCO3 added: 4.6000e-04 -Log Sigma pi: -8.3182e+00 -XAragonite: 9.9794e-01 -XStrontianite: 2.0611e-03 -XCa: 9.5696e-01 -XSr: 4.3037e-02 +Log Sigma pi: -8.3186e+00 +XAragonite: 9.9800e-01 +XStrontianite: 2.0023e-03 +XCa: 9.5449e-01 +XSr: 4.5510e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -951,11 +952,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 47 SrCO3 added: 4.7000e-04 -Log Sigma pi: -8.3178e+00 -XAragonite: 9.9789e-01 -XStrontianite: 2.1088e-03 -XCa: 9.5604e-01 -XSr: 4.3957e-02 +Log Sigma pi: -8.3183e+00 +XAragonite: 9.9795e-01 +XStrontianite: 2.0486e-03 +XCa: 9.5352e-01 +XSr: 4.6481e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -964,11 +965,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 48 SrCO3 added: 4.8000e-04 -Log Sigma pi: -8.3174e+00 -XAragonite: 9.9784e-01 -XStrontianite: 2.1567e-03 -XCa: 9.5512e-01 -XSr: 4.4876e-02 +Log Sigma pi: -8.3179e+00 +XAragonite: 9.9790e-01 +XStrontianite: 2.0951e-03 +XCa: 9.5255e-01 +XSr: 4.7452e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -977,11 +978,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 49 SrCO3 added: 4.9000e-04 -Log Sigma pi: -8.3170e+00 -XAragonite: 9.9780e-01 -XStrontianite: 2.2047e-03 -XCa: 9.5421e-01 -XSr: 4.5794e-02 +Log Sigma pi: -8.3175e+00 +XAragonite: 9.9786e-01 +XStrontianite: 2.1417e-03 +XCa: 9.5158e-01 +XSr: 4.8422e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -990,11 +991,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 50 SrCO3 added: 5.0000e-04 -Log Sigma pi: -8.3166e+00 -XAragonite: 9.9775e-01 -XStrontianite: 2.2528e-03 -XCa: 9.5329e-01 -XSr: 4.6712e-02 +Log Sigma pi: -8.3171e+00 +XAragonite: 9.9781e-01 +XStrontianite: 2.1885e-03 +XCa: 9.5061e-01 +XSr: 4.9390e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1003,11 +1004,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 51 SrCO3 added: 5.1000e-04 -Log Sigma pi: -8.3162e+00 -XAragonite: 9.9770e-01 -XStrontianite: 2.3011e-03 -XCa: 9.5237e-01 -XSr: 4.7629e-02 +Log Sigma pi: -8.3167e+00 +XAragonite: 9.9776e-01 +XStrontianite: 2.2353e-03 +XCa: 9.4964e-01 +XSr: 5.0358e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1016,11 +1017,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 52 SrCO3 added: 5.2000e-04 -Log Sigma pi: -8.3158e+00 -XAragonite: 9.9765e-01 -XStrontianite: 2.3496e-03 -XCa: 9.5146e-01 -XSr: 4.8545e-02 +Log Sigma pi: -8.3164e+00 +XAragonite: 9.9772e-01 +XStrontianite: 2.2823e-03 +XCa: 9.4867e-01 +XSr: 5.1326e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1029,11 +1030,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 53 SrCO3 added: 5.3000e-04 -Log Sigma pi: -8.3154e+00 -XAragonite: 9.9760e-01 -XStrontianite: 2.3981e-03 -XCa: 9.5054e-01 -XSr: 4.9461e-02 +Log Sigma pi: -8.3160e+00 +XAragonite: 9.9767e-01 +XStrontianite: 2.3295e-03 +XCa: 9.4771e-01 +XSr: 5.2292e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1042,11 +1043,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 54 SrCO3 added: 5.4000e-04 -Log Sigma pi: -8.3150e+00 -XAragonite: 9.9755e-01 -XStrontianite: 2.4468e-03 -XCa: 9.4962e-01 -XSr: 5.0376e-02 +Log Sigma pi: -8.3156e+00 +XAragonite: 9.9762e-01 +XStrontianite: 2.3767e-03 +XCa: 9.4674e-01 +XSr: 5.3258e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1055,11 +1056,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 55 SrCO3 added: 5.5000e-04 -Log Sigma pi: -8.3146e+00 -XAragonite: 9.9750e-01 -XStrontianite: 2.4956e-03 -XCa: 9.4871e-01 -XSr: 5.1290e-02 +Log Sigma pi: -8.3152e+00 +XAragonite: 9.9758e-01 +XStrontianite: 2.4241e-03 +XCa: 9.4578e-01 +XSr: 5.4223e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1068,11 +1069,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 56 SrCO3 added: 5.6000e-04 -Log Sigma pi: -8.3143e+00 -XAragonite: 9.9746e-01 -XStrontianite: 2.5446e-03 -XCa: 9.4780e-01 -XSr: 5.2204e-02 +Log Sigma pi: -8.3148e+00 +XAragonite: 9.9753e-01 +XStrontianite: 2.4717e-03 +XCa: 9.4481e-01 +XSr: 5.5187e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1081,11 +1082,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 57 SrCO3 added: 5.7000e-04 -Log Sigma pi: -8.3139e+00 -XAragonite: 9.9741e-01 -XStrontianite: 2.5937e-03 -XCa: 9.4688e-01 -XSr: 5.3117e-02 +Log Sigma pi: -8.3145e+00 +XAragonite: 9.9748e-01 +XStrontianite: 2.5193e-03 +XCa: 9.4385e-01 +XSr: 5.6151e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1094,11 +1095,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 58 SrCO3 added: 5.8000e-04 -Log Sigma pi: -8.3135e+00 -XAragonite: 9.9736e-01 -XStrontianite: 2.6430e-03 -XCa: 9.4597e-01 -XSr: 5.4029e-02 +Log Sigma pi: -8.3141e+00 +XAragonite: 9.9743e-01 +XStrontianite: 2.5671e-03 +XCa: 9.4289e-01 +XSr: 5.7114e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1107,11 +1108,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 59 SrCO3 added: 5.9000e-04 -Log Sigma pi: -8.3131e+00 -XAragonite: 9.9731e-01 -XStrontianite: 2.6924e-03 -XCa: 9.4506e-01 -XSr: 5.4940e-02 +Log Sigma pi: -8.3137e+00 +XAragonite: 9.9738e-01 +XStrontianite: 2.6151e-03 +XCa: 9.4192e-01 +XSr: 5.8076e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1120,11 +1121,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 60 SrCO3 added: 6.0000e-04 -Log Sigma pi: -8.3127e+00 -XAragonite: 9.9726e-01 -XStrontianite: 2.7419e-03 -XCa: 9.4415e-01 -XSr: 5.5851e-02 +Log Sigma pi: -8.3133e+00 +XAragonite: 9.9734e-01 +XStrontianite: 2.6631e-03 +XCa: 9.4096e-01 +XSr: 5.9037e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1133,11 +1134,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 61 SrCO3 added: 6.1000e-04 -Log Sigma pi: -8.3123e+00 -XAragonite: 9.9721e-01 -XStrontianite: 2.7916e-03 -XCa: 9.4324e-01 -XSr: 5.6762e-02 +Log Sigma pi: -8.3129e+00 +XAragonite: 9.9729e-01 +XStrontianite: 2.7114e-03 +XCa: 9.4000e-01 +XSr: 5.9997e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1146,11 +1147,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 62 SrCO3 added: 6.2000e-04 -Log Sigma pi: -8.3119e+00 -XAragonite: 9.9716e-01 -XStrontianite: 2.8414e-03 -XCa: 9.4233e-01 -XSr: 5.7671e-02 +Log Sigma pi: -8.3126e+00 +XAragonite: 9.9724e-01 +XStrontianite: 2.7597e-03 +XCa: 9.3904e-01 +XSr: 6.0957e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1159,11 +1160,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 63 SrCO3 added: 6.3000e-04 -Log Sigma pi: -8.3115e+00 -XAragonite: 9.9711e-01 -XStrontianite: 2.8914e-03 -XCa: 9.4142e-01 -XSr: 5.8580e-02 +Log Sigma pi: -8.3122e+00 +XAragonite: 9.9719e-01 +XStrontianite: 2.8082e-03 +XCa: 9.3808e-01 +XSr: 6.1916e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1172,11 +1173,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 64 SrCO3 added: 6.4000e-04 -Log Sigma pi: -8.3111e+00 -XAragonite: 9.9706e-01 -XStrontianite: 2.9415e-03 -XCa: 9.4051e-01 -XSr: 5.9488e-02 +Log Sigma pi: -8.3118e+00 +XAragonite: 9.9714e-01 +XStrontianite: 2.8568e-03 +XCa: 9.3713e-01 +XSr: 6.2874e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1185,11 +1186,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 65 SrCO3 added: 6.5000e-04 -Log Sigma pi: -8.3107e+00 -XAragonite: 9.9701e-01 -XStrontianite: 2.9918e-03 -XCa: 9.3960e-01 -XSr: 6.0396e-02 +Log Sigma pi: -8.3114e+00 +XAragonite: 9.9709e-01 +XStrontianite: 2.9056e-03 +XCa: 9.3617e-01 +XSr: 6.3831e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1198,11 +1199,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 66 SrCO3 added: 6.6000e-04 -Log Sigma pi: -8.3104e+00 -XAragonite: 9.9696e-01 -XStrontianite: 3.0422e-03 -XCa: 9.3870e-01 -XSr: 6.1303e-02 +Log Sigma pi: -8.3110e+00 +XAragonite: 9.9705e-01 +XStrontianite: 2.9545e-03 +XCa: 9.3521e-01 +XSr: 6.4788e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1211,11 +1212,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 67 SrCO3 added: 6.7000e-04 -Log Sigma pi: -8.3100e+00 -XAragonite: 9.9691e-01 -XStrontianite: 3.0927e-03 -XCa: 9.3779e-01 -XSr: 6.2209e-02 +Log Sigma pi: -8.3106e+00 +XAragonite: 9.9700e-01 +XStrontianite: 3.0035e-03 +XCa: 9.3426e-01 +XSr: 6.5743e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1224,11 +1225,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 68 SrCO3 added: 6.8000e-04 -Log Sigma pi: -8.3096e+00 -XAragonite: 9.9686e-01 -XStrontianite: 3.1434e-03 -XCa: 9.3689e-01 -XSr: 6.3115e-02 +Log Sigma pi: -8.3103e+00 +XAragonite: 9.9695e-01 +XStrontianite: 3.0527e-03 +XCa: 9.3330e-01 +XSr: 6.6698e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1237,11 +1238,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 69 SrCO3 added: 6.9000e-04 -Log Sigma pi: -8.3092e+00 -XAragonite: 9.9681e-01 -XStrontianite: 3.1943e-03 -XCa: 9.3598e-01 -XSr: 6.4019e-02 +Log Sigma pi: -8.3099e+00 +XAragonite: 9.9690e-01 +XStrontianite: 3.1020e-03 +XCa: 9.3235e-01 +XSr: 6.7653e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1250,11 +1251,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 70 SrCO3 added: 7.0000e-04 -Log Sigma pi: -8.3088e+00 -XAragonite: 9.9675e-01 -XStrontianite: 3.2453e-03 -XCa: 9.3508e-01 -XSr: 6.4924e-02 +Log Sigma pi: -8.3095e+00 +XAragonite: 9.9685e-01 +XStrontianite: 3.1515e-03 +XCa: 9.3139e-01 +XSr: 6.8606e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1263,11 +1264,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 71 SrCO3 added: 7.1000e-04 -Log Sigma pi: -8.3084e+00 -XAragonite: 9.9670e-01 -XStrontianite: 3.2964e-03 -XCa: 9.3417e-01 -XSr: 6.5827e-02 +Log Sigma pi: -8.3091e+00 +XAragonite: 9.9680e-01 +XStrontianite: 3.2011e-03 +XCa: 9.3044e-01 +XSr: 6.9559e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1276,11 +1277,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 72 SrCO3 added: 7.2000e-04 -Log Sigma pi: -8.3080e+00 -XAragonite: 9.9665e-01 -XStrontianite: 3.3477e-03 -XCa: 9.3327e-01 -XSr: 6.6730e-02 +Log Sigma pi: -8.3087e+00 +XAragonite: 9.9675e-01 +XStrontianite: 3.2509e-03 +XCa: 9.2949e-01 +XSr: 7.0511e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1289,11 +1290,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 73 SrCO3 added: 7.3000e-04 -Log Sigma pi: -8.3076e+00 -XAragonite: 9.9660e-01 -XStrontianite: 3.3992e-03 -XCa: 9.3237e-01 -XSr: 6.7632e-02 +Log Sigma pi: -8.3084e+00 +XAragonite: 9.9670e-01 +XStrontianite: 3.3008e-03 +XCa: 9.2854e-01 +XSr: 7.1462e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1302,11 +1303,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 74 SrCO3 added: 7.4000e-04 -Log Sigma pi: -8.3072e+00 -XAragonite: 9.9655e-01 -XStrontianite: 3.4508e-03 -XCa: 9.3147e-01 -XSr: 6.8534e-02 +Log Sigma pi: -8.3080e+00 +XAragonite: 9.9665e-01 +XStrontianite: 3.3508e-03 +XCa: 9.2759e-01 +XSr: 7.2412e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1315,11 +1316,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 75 SrCO3 added: 7.5000e-04 -Log Sigma pi: -8.3068e+00 -XAragonite: 9.9650e-01 -XStrontianite: 3.5025e-03 -XCa: 9.3057e-01 -XSr: 6.9434e-02 +Log Sigma pi: -8.3076e+00 +XAragonite: 9.9660e-01 +XStrontianite: 3.4010e-03 +XCa: 9.2664e-01 +XSr: 7.3362e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1328,11 +1329,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 76 SrCO3 added: 7.6000e-04 -Log Sigma pi: -8.3064e+00 -XAragonite: 9.9645e-01 -XStrontianite: 3.5544e-03 -XCa: 9.2967e-01 -XSr: 7.0335e-02 +Log Sigma pi: -8.3072e+00 +XAragonite: 9.9655e-01 +XStrontianite: 3.4514e-03 +XCa: 9.2569e-01 +XSr: 7.4311e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1341,11 +1342,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 77 SrCO3 added: 7.7000e-04 -Log Sigma pi: -8.3061e+00 -XAragonite: 9.9639e-01 -XStrontianite: 3.6065e-03 -XCa: 9.2877e-01 -XSr: 7.1234e-02 +Log Sigma pi: -8.3068e+00 +XAragonite: 9.9650e-01 +XStrontianite: 3.5018e-03 +XCa: 9.2474e-01 +XSr: 7.5259e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1354,11 +1355,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 78 SrCO3 added: 7.8000e-04 -Log Sigma pi: -8.3057e+00 -XAragonite: 9.9634e-01 -XStrontianite: 3.6587e-03 -XCa: 9.2787e-01 -XSr: 7.2133e-02 +Log Sigma pi: -8.3065e+00 +XAragonite: 9.9645e-01 +XStrontianite: 3.5525e-03 +XCa: 9.2379e-01 +XSr: 7.6206e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1367,11 +1368,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 79 SrCO3 added: 7.9000e-04 -Log Sigma pi: -8.3053e+00 -XAragonite: 9.9629e-01 -XStrontianite: 3.7111e-03 -XCa: 9.2697e-01 -XSr: 7.3031e-02 +Log Sigma pi: -8.3061e+00 +XAragonite: 9.9640e-01 +XStrontianite: 3.6033e-03 +XCa: 9.2285e-01 +XSr: 7.7153e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1380,11 +1381,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 80 SrCO3 added: 8.0000e-04 -Log Sigma pi: -8.3049e+00 -XAragonite: 9.9624e-01 -XStrontianite: 3.7636e-03 -XCa: 9.2607e-01 -XSr: 7.3928e-02 +Log Sigma pi: -8.3057e+00 +XAragonite: 9.9635e-01 +XStrontianite: 3.6542e-03 +XCa: 9.2190e-01 +XSr: 7.8099e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1393,11 +1394,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 81 SrCO3 added: 8.1000e-04 -Log Sigma pi: -8.3045e+00 -XAragonite: 9.9618e-01 -XStrontianite: 3.8163e-03 -XCa: 9.2517e-01 -XSr: 7.4825e-02 +Log Sigma pi: -8.3053e+00 +XAragonite: 9.9629e-01 +XStrontianite: 3.7053e-03 +XCa: 9.2096e-01 +XSr: 7.9044e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1406,11 +1407,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 82 SrCO3 added: 8.2000e-04 -Log Sigma pi: -8.3041e+00 -XAragonite: 9.9613e-01 -XStrontianite: 3.8691e-03 -XCa: 9.2428e-01 -XSr: 7.5721e-02 +Log Sigma pi: -8.3049e+00 +XAragonite: 9.9624e-01 +XStrontianite: 3.7565e-03 +XCa: 9.2001e-01 +XSr: 7.9988e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1419,11 +1420,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 83 SrCO3 added: 8.3000e-04 -Log Sigma pi: -8.3037e+00 -XAragonite: 9.9608e-01 -XStrontianite: 3.9221e-03 -XCa: 9.2338e-01 -XSr: 7.6617e-02 +Log Sigma pi: -8.3045e+00 +XAragonite: 9.9619e-01 +XStrontianite: 3.8079e-03 +XCa: 9.1907e-01 +XSr: 8.0931e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1432,11 +1433,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 84 SrCO3 added: 8.4000e-04 -Log Sigma pi: -8.3033e+00 -XAragonite: 9.9602e-01 -XStrontianite: 3.9753e-03 -XCa: 9.2249e-01 -XSr: 7.7511e-02 +Log Sigma pi: -8.3042e+00 +XAragonite: 9.9614e-01 +XStrontianite: 3.8595e-03 +XCa: 9.1813e-01 +XSr: 8.1874e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1445,11 +1446,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 85 SrCO3 added: 8.5000e-04 -Log Sigma pi: -8.3029e+00 -XAragonite: 9.9597e-01 -XStrontianite: 4.0286e-03 -XCa: 9.2159e-01 -XSr: 7.8406e-02 +Log Sigma pi: -8.3038e+00 +XAragonite: 9.9609e-01 +XStrontianite: 3.9111e-03 +XCa: 9.1718e-01 +XSr: 8.2816e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1458,11 +1459,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 86 SrCO3 added: 8.6000e-04 -Log Sigma pi: -8.3025e+00 -XAragonite: 9.9592e-01 -XStrontianite: 4.0821e-03 -XCa: 9.2070e-01 -XSr: 7.9299e-02 +Log Sigma pi: -8.3034e+00 +XAragonite: 9.9604e-01 +XStrontianite: 3.9630e-03 +XCa: 9.1624e-01 +XSr: 8.3757e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1471,11 +1472,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 87 SrCO3 added: 8.7000e-04 -Log Sigma pi: -8.3021e+00 -XAragonite: 9.9586e-01 -XStrontianite: 4.1358e-03 -XCa: 9.1981e-01 -XSr: 8.0192e-02 +Log Sigma pi: -8.3030e+00 +XAragonite: 9.9599e-01 +XStrontianite: 4.0150e-03 +XCa: 9.1530e-01 +XSr: 8.4698e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1484,11 +1485,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 88 SrCO3 added: 8.8000e-04 -Log Sigma pi: -8.3017e+00 -XAragonite: 9.9581e-01 -XStrontianite: 4.1896e-03 -XCa: 9.1892e-01 -XSr: 8.1084e-02 +Log Sigma pi: -8.3026e+00 +XAragonite: 9.9593e-01 +XStrontianite: 4.0672e-03 +XCa: 9.1436e-01 +XSr: 8.5638e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1497,11 +1498,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 89 SrCO3 added: 8.9000e-04 -Log Sigma pi: -8.3014e+00 -XAragonite: 9.9576e-01 -XStrontianite: 4.2435e-03 -XCa: 9.1802e-01 -XSr: 8.1975e-02 +Log Sigma pi: -8.3023e+00 +XAragonite: 9.9588e-01 +XStrontianite: 4.1195e-03 +XCa: 9.1342e-01 +XSr: 8.6576e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1510,11 +1511,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 90 SrCO3 added: 9.0000e-04 -Log Sigma pi: -8.3010e+00 -XAragonite: 9.9570e-01 -XStrontianite: 4.2977e-03 -XCa: 9.1713e-01 -XSr: 8.2866e-02 +Log Sigma pi: -8.3019e+00 +XAragonite: 9.9583e-01 +XStrontianite: 4.1719e-03 +XCa: 9.1249e-01 +XSr: 8.7515e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1523,11 +1524,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 91 SrCO3 added: 9.1000e-04 -Log Sigma pi: -8.3006e+00 -XAragonite: 9.9565e-01 -XStrontianite: 4.3520e-03 -XCa: 9.1624e-01 -XSr: 8.3756e-02 +Log Sigma pi: -8.3015e+00 +XAragonite: 9.9578e-01 +XStrontianite: 4.2246e-03 +XCa: 9.1155e-01 +XSr: 8.8452e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1536,11 +1537,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 92 SrCO3 added: 9.2000e-04 -Log Sigma pi: -8.3002e+00 -XAragonite: 9.9559e-01 -XStrontianite: 4.4064e-03 -XCa: 9.1535e-01 -XSr: 8.4645e-02 +Log Sigma pi: -8.3011e+00 +XAragonite: 9.9572e-01 +XStrontianite: 4.2774e-03 +XCa: 9.1061e-01 +XSr: 8.9389e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1549,11 +1550,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 93 SrCO3 added: 9.3000e-04 -Log Sigma pi: -8.2998e+00 -XAragonite: 9.9554e-01 -XStrontianite: 4.4611e-03 -XCa: 9.1447e-01 -XSr: 8.5534e-02 +Log Sigma pi: -8.3007e+00 +XAragonite: 9.9567e-01 +XStrontianite: 4.3303e-03 +XCa: 9.0968e-01 +XSr: 9.0324e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1562,11 +1563,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 94 SrCO3 added: 9.4000e-04 -Log Sigma pi: -8.2994e+00 -XAragonite: 9.9548e-01 -XStrontianite: 4.5159e-03 -XCa: 9.1358e-01 -XSr: 8.6422e-02 +Log Sigma pi: -8.3003e+00 +XAragonite: 9.9562e-01 +XStrontianite: 4.3834e-03 +XCa: 9.0874e-01 +XSr: 9.1260e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1575,11 +1576,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 95 SrCO3 added: 9.5000e-04 -Log Sigma pi: -8.2990e+00 -XAragonite: 9.9543e-01 -XStrontianite: 4.5708e-03 -XCa: 9.1269e-01 -XSr: 8.7309e-02 +Log Sigma pi: -8.3000e+00 +XAragonite: 9.9556e-01 +XStrontianite: 4.4367e-03 +XCa: 9.0781e-01 +XSr: 9.2194e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1588,11 +1589,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 96 SrCO3 added: 9.6000e-04 -Log Sigma pi: -8.2986e+00 -XAragonite: 9.9537e-01 -XStrontianite: 4.6260e-03 -XCa: 9.1180e-01 -XSr: 8.8196e-02 +Log Sigma pi: -8.2996e+00 +XAragonite: 9.9551e-01 +XStrontianite: 4.4901e-03 +XCa: 9.0687e-01 +XSr: 9.3127e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1601,11 +1602,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 97 SrCO3 added: 9.7000e-04 -Log Sigma pi: -8.2982e+00 -XAragonite: 9.9532e-01 -XStrontianite: 4.6813e-03 -XCa: 9.1092e-01 -XSr: 8.9082e-02 +Log Sigma pi: -8.2992e+00 +XAragonite: 9.9546e-01 +XStrontianite: 4.5437e-03 +XCa: 9.0594e-01 +XSr: 9.4060e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1614,11 +1615,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 98 SrCO3 added: 9.8000e-04 -Log Sigma pi: -8.2978e+00 -XAragonite: 9.9526e-01 -XStrontianite: 4.7368e-03 -XCa: 9.1003e-01 -XSr: 8.9967e-02 +Log Sigma pi: -8.2988e+00 +XAragonite: 9.9540e-01 +XStrontianite: 4.5975e-03 +XCa: 9.0501e-01 +XSr: 9.4992e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1627,11 +1628,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 99 SrCO3 added: 9.9000e-04 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.9521e-01 -XStrontianite: 4.7924e-03 -XCa: 9.0915e-01 -XSr: 9.0852e-02 +Log Sigma pi: -8.2984e+00 +XAragonite: 9.9535e-01 +XStrontianite: 4.6514e-03 +XCa: 9.0408e-01 +XSr: 9.5924e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1640,11 +1641,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 100 SrCO3 added: 1.0000e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.8284e-01 -XStrontianite: 1.7161e-02 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +Log Sigma pi: -8.2980e+00 +XAragonite: 9.9529e-01 +XStrontianite: 4.7055e-03 +XCa: 9.0315e-01 +XSr: 9.6854e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1653,11 +1654,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 101 SrCO3 added: 1.0100e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 9.6795e-01 -XStrontianite: 3.2055e-02 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +Log Sigma pi: -8.2977e+00 +XAragonite: 9.9524e-01 +XStrontianite: 4.7598e-03 +XCa: 9.0222e-01 +XSr: 9.7784e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1667,10 +1668,10 @@ Simulation number: 4 Reaction step number: 102 SrCO3 added: 1.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.5350e-01 -XStrontianite: 4.6504e-02 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 9.9210e-01 +XStrontianite: 7.9009e-03 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1680,10 +1681,10 @@ Simulation number: 4 Reaction step number: 103 SrCO3 added: 1.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.3947e-01 -XStrontianite: 6.0528e-02 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 9.7702e-01 +XStrontianite: 2.2983e-02 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1693,10 +1694,10 @@ Simulation number: 4 Reaction step number: 104 SrCO3 added: 1.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.2585e-01 -XStrontianite: 7.4146e-02 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 9.6239e-01 +XStrontianite: 3.7613e-02 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1706,10 +1707,10 @@ Simulation number: 4 Reaction step number: 105 SrCO3 added: 1.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.1263e-01 -XStrontianite: 8.7374e-02 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 9.4819e-01 +XStrontianite: 5.1812e-02 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1719,10 +1720,10 @@ Simulation number: 4 Reaction step number: 106 SrCO3 added: 1.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.9977e-01 -XStrontianite: 1.0023e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 9.3440e-01 +XStrontianite: 6.5598e-02 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1732,10 +1733,10 @@ Simulation number: 4 Reaction step number: 107 SrCO3 added: 1.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.8727e-01 -XStrontianite: 1.1273e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 9.2101e-01 +XStrontianite: 7.8988e-02 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1745,10 +1746,10 @@ Simulation number: 4 Reaction step number: 108 SrCO3 added: 1.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.7512e-01 -XStrontianite: 1.2488e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 9.0800e-01 +XStrontianite: 9.2000e-02 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1758,10 +1759,10 @@ Simulation number: 4 Reaction step number: 109 SrCO3 added: 1.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.6329e-01 -XStrontianite: 1.3671e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 8.9535e-01 +XStrontianite: 1.0465e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1771,10 +1772,10 @@ Simulation number: 4 Reaction step number: 110 SrCO3 added: 1.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.5178e-01 -XStrontianite: 1.4822e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 8.8305e-01 +XStrontianite: 1.1695e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1784,10 +1785,10 @@ Simulation number: 4 Reaction step number: 111 SrCO3 added: 1.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.4057e-01 -XStrontianite: 1.5943e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 8.7108e-01 +XStrontianite: 1.2892e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1797,10 +1798,10 @@ Simulation number: 4 Reaction step number: 112 SrCO3 added: 1.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.2965e-01 -XStrontianite: 1.7035e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 8.5943e-01 +XStrontianite: 1.4057e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1810,10 +1811,10 @@ Simulation number: 4 Reaction step number: 113 SrCO3 added: 1.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.1901e-01 -XStrontianite: 1.8099e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 8.4809e-01 +XStrontianite: 1.5191e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1823,10 +1824,10 @@ Simulation number: 4 Reaction step number: 114 SrCO3 added: 1.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.0864e-01 -XStrontianite: 1.9136e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 8.3704e-01 +XStrontianite: 1.6296e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1836,10 +1837,10 @@ Simulation number: 4 Reaction step number: 115 SrCO3 added: 1.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.9853e-01 -XStrontianite: 2.0147e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 8.2628e-01 +XStrontianite: 1.7372e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1849,10 +1850,10 @@ Simulation number: 4 Reaction step number: 116 SrCO3 added: 1.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.8867e-01 -XStrontianite: 2.1133e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 8.1579e-01 +XStrontianite: 1.8421e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1862,10 +1863,10 @@ Simulation number: 4 Reaction step number: 117 SrCO3 added: 1.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.7905e-01 -XStrontianite: 2.2095e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 8.0557e-01 +XStrontianite: 1.9443e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1875,10 +1876,10 @@ Simulation number: 4 Reaction step number: 118 SrCO3 added: 1.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.6967e-01 -XStrontianite: 2.3033e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.9560e-01 +XStrontianite: 2.0440e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1888,10 +1889,10 @@ Simulation number: 4 Reaction step number: 119 SrCO3 added: 1.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.6050e-01 -XStrontianite: 2.3950e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.8587e-01 +XStrontianite: 2.1413e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1901,10 +1902,10 @@ Simulation number: 4 Reaction step number: 120 SrCO3 added: 1.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.5155e-01 -XStrontianite: 2.4845e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.7637e-01 +XStrontianite: 2.2363e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1914,10 +1915,10 @@ Simulation number: 4 Reaction step number: 121 SrCO3 added: 1.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.4281e-01 -XStrontianite: 2.5719e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.6711e-01 +XStrontianite: 2.3289e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1927,10 +1928,10 @@ Simulation number: 4 Reaction step number: 122 SrCO3 added: 1.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.3428e-01 -XStrontianite: 2.6572e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.5806e-01 +XStrontianite: 2.4194e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1940,10 +1941,10 @@ Simulation number: 4 Reaction step number: 123 SrCO3 added: 1.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.2593e-01 -XStrontianite: 2.7407e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.4922e-01 +XStrontianite: 2.5078e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1953,10 +1954,10 @@ Simulation number: 4 Reaction step number: 124 SrCO3 added: 1.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.1777e-01 -XStrontianite: 2.8223e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.4059e-01 +XStrontianite: 2.5941e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1966,10 +1967,10 @@ Simulation number: 4 Reaction step number: 125 SrCO3 added: 1.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.0980e-01 -XStrontianite: 2.9020e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.3215e-01 +XStrontianite: 2.6785e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1979,10 +1980,10 @@ Simulation number: 4 Reaction step number: 126 SrCO3 added: 1.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.0200e-01 -XStrontianite: 2.9800e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.2390e-01 +XStrontianite: 2.7610e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1992,10 +1993,10 @@ Simulation number: 4 Reaction step number: 127 SrCO3 added: 1.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.9436e-01 -XStrontianite: 3.0564e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.1584e-01 +XStrontianite: 2.8416e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2005,10 +2006,10 @@ Simulation number: 4 Reaction step number: 128 SrCO3 added: 1.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.8690e-01 -XStrontianite: 3.1310e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.0796e-01 +XStrontianite: 2.9204e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2018,10 +2019,10 @@ Simulation number: 4 Reaction step number: 129 SrCO3 added: 1.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.7959e-01 -XStrontianite: 3.2041e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 7.0024e-01 +XStrontianite: 2.9976e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2031,10 +2032,10 @@ Simulation number: 4 Reaction step number: 130 SrCO3 added: 1.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.7243e-01 -XStrontianite: 3.2757e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.9270e-01 +XStrontianite: 3.0730e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2044,10 +2045,10 @@ Simulation number: 4 Reaction step number: 131 SrCO3 added: 1.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.6543e-01 -XStrontianite: 3.3457e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.8531e-01 +XStrontianite: 3.1469e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2057,10 +2058,10 @@ Simulation number: 4 Reaction step number: 132 SrCO3 added: 1.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.5857e-01 -XStrontianite: 3.4143e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.7808e-01 +XStrontianite: 3.2192e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2070,10 +2071,10 @@ Simulation number: 4 Reaction step number: 133 SrCO3 added: 1.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.5185e-01 -XStrontianite: 3.4815e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.7100e-01 +XStrontianite: 3.2900e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2083,10 +2084,10 @@ Simulation number: 4 Reaction step number: 134 SrCO3 added: 1.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.4526e-01 -XStrontianite: 3.5474e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.6407e-01 +XStrontianite: 3.3593e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2096,10 +2097,10 @@ Simulation number: 4 Reaction step number: 135 SrCO3 added: 1.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.3881e-01 -XStrontianite: 3.6119e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.5727e-01 +XStrontianite: 3.4273e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2109,10 +2110,10 @@ Simulation number: 4 Reaction step number: 136 SrCO3 added: 1.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.3248e-01 -XStrontianite: 3.6752e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.5062e-01 +XStrontianite: 3.4938e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2122,10 +2123,10 @@ Simulation number: 4 Reaction step number: 137 SrCO3 added: 1.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.2628e-01 -XStrontianite: 3.7372e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.4410e-01 +XStrontianite: 3.5590e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2135,10 +2136,10 @@ Simulation number: 4 Reaction step number: 138 SrCO3 added: 1.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.2020e-01 -XStrontianite: 3.7980e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.3771e-01 +XStrontianite: 3.6229e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2148,10 +2149,10 @@ Simulation number: 4 Reaction step number: 139 SrCO3 added: 1.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.1424e-01 -XStrontianite: 3.8576e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.3144e-01 +XStrontianite: 3.6856e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2161,10 +2162,10 @@ Simulation number: 4 Reaction step number: 140 SrCO3 added: 1.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.0839e-01 -XStrontianite: 3.9161e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.2530e-01 +XStrontianite: 3.7470e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2174,10 +2175,10 @@ Simulation number: 4 Reaction step number: 141 SrCO3 added: 1.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.0265e-01 -XStrontianite: 3.9735e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.1927e-01 +XStrontianite: 3.8073e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2187,10 +2188,10 @@ Simulation number: 4 Reaction step number: 142 SrCO3 added: 1.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.9701e-01 -XStrontianite: 4.0299e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.1336e-01 +XStrontianite: 3.8664e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2200,10 +2201,10 @@ Simulation number: 4 Reaction step number: 143 SrCO3 added: 1.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.9149e-01 -XStrontianite: 4.0851e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.0757e-01 +XStrontianite: 3.9243e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2213,10 +2214,10 @@ Simulation number: 4 Reaction step number: 144 SrCO3 added: 1.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.8606e-01 -XStrontianite: 4.1394e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 6.0188e-01 +XStrontianite: 3.9812e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2226,10 +2227,10 @@ Simulation number: 4 Reaction step number: 145 SrCO3 added: 1.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.8073e-01 -XStrontianite: 4.1927e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.9629e-01 +XStrontianite: 4.0371e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2239,10 +2240,10 @@ Simulation number: 4 Reaction step number: 146 SrCO3 added: 1.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.7550e-01 -XStrontianite: 4.2450e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.9081e-01 +XStrontianite: 4.0919e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2252,10 +2253,10 @@ Simulation number: 4 Reaction step number: 147 SrCO3 added: 1.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.7036e-01 -XStrontianite: 4.2964e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.8543e-01 +XStrontianite: 4.1457e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2265,10 +2266,10 @@ Simulation number: 4 Reaction step number: 148 SrCO3 added: 1.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.6531e-01 -XStrontianite: 4.3469e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.8014e-01 +XStrontianite: 4.1986e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2278,10 +2279,10 @@ Simulation number: 4 Reaction step number: 149 SrCO3 added: 1.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.6035e-01 -XStrontianite: 4.3965e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.7495e-01 +XStrontianite: 4.2505e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2291,10 +2292,10 @@ Simulation number: 4 Reaction step number: 150 SrCO3 added: 1.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.5548e-01 -XStrontianite: 4.4452e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.6986e-01 +XStrontianite: 4.3014e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2304,10 +2305,10 @@ Simulation number: 4 Reaction step number: 151 SrCO3 added: 1.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.5069e-01 -XStrontianite: 4.4931e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.6485e-01 +XStrontianite: 4.3515e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2317,10 +2318,10 @@ Simulation number: 4 Reaction step number: 152 SrCO3 added: 1.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.4598e-01 -XStrontianite: 4.5402e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.5993e-01 +XStrontianite: 4.4007e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2330,10 +2331,10 @@ Simulation number: 4 Reaction step number: 153 SrCO3 added: 1.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.4136e-01 -XStrontianite: 4.5864e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.5509e-01 +XStrontianite: 4.4491e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2343,10 +2344,10 @@ Simulation number: 4 Reaction step number: 154 SrCO3 added: 1.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.3681e-01 -XStrontianite: 4.6319e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.5034e-01 +XStrontianite: 4.4966e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2356,10 +2357,10 @@ Simulation number: 4 Reaction step number: 155 SrCO3 added: 1.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.3233e-01 -XStrontianite: 4.6767e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.4566e-01 +XStrontianite: 4.5434e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2369,10 +2370,10 @@ Simulation number: 4 Reaction step number: 156 SrCO3 added: 1.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.2793e-01 -XStrontianite: 4.7207e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.4107e-01 +XStrontianite: 4.5893e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2382,10 +2383,10 @@ Simulation number: 4 Reaction step number: 157 SrCO3 added: 1.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.2360e-01 -XStrontianite: 4.7640e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.3655e-01 +XStrontianite: 4.6345e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2395,10 +2396,10 @@ Simulation number: 4 Reaction step number: 158 SrCO3 added: 1.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.1935e-01 -XStrontianite: 4.8065e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.3211e-01 +XStrontianite: 4.6789e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2408,10 +2409,10 @@ Simulation number: 4 Reaction step number: 159 SrCO3 added: 1.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.1516e-01 -XStrontianite: 4.8484e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.2774e-01 +XStrontianite: 4.7226e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2421,10 +2422,10 @@ Simulation number: 4 Reaction step number: 160 SrCO3 added: 1.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.1104e-01 -XStrontianite: 4.8896e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.2344e-01 +XStrontianite: 4.7656e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2434,10 +2435,10 @@ Simulation number: 4 Reaction step number: 161 SrCO3 added: 1.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.0698e-01 -XStrontianite: 4.9302e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.1921e-01 +XStrontianite: 4.8079e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2447,10 +2448,10 @@ Simulation number: 4 Reaction step number: 162 SrCO3 added: 1.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.0299e-01 -XStrontianite: 4.9701e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.1505e-01 +XStrontianite: 4.8495e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2460,10 +2461,10 @@ Simulation number: 4 Reaction step number: 163 SrCO3 added: 1.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.9906e-01 -XStrontianite: 5.0094e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.1096e-01 +XStrontianite: 4.8904e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2473,10 +2474,10 @@ Simulation number: 4 Reaction step number: 164 SrCO3 added: 1.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.9519e-01 -XStrontianite: 5.0481e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.0693e-01 +XStrontianite: 4.9307e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2486,10 +2487,10 @@ Simulation number: 4 Reaction step number: 165 SrCO3 added: 1.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.9138e-01 -XStrontianite: 5.0862e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 5.0296e-01 +XStrontianite: 4.9704e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2499,10 +2500,10 @@ Simulation number: 4 Reaction step number: 166 SrCO3 added: 1.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.8763e-01 -XStrontianite: 5.1237e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.9906e-01 +XStrontianite: 5.0094e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2512,10 +2513,10 @@ Simulation number: 4 Reaction step number: 167 SrCO3 added: 1.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.8393e-01 -XStrontianite: 5.1607e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.9521e-01 +XStrontianite: 5.0479e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2525,10 +2526,10 @@ Simulation number: 4 Reaction step number: 168 SrCO3 added: 1.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.8030e-01 -XStrontianite: 5.1970e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.9142e-01 +XStrontianite: 5.0858e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2538,10 +2539,10 @@ Simulation number: 4 Reaction step number: 169 SrCO3 added: 1.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.7671e-01 -XStrontianite: 5.2329e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.8769e-01 +XStrontianite: 5.1231e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2551,10 +2552,10 @@ Simulation number: 4 Reaction step number: 170 SrCO3 added: 1.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.7318e-01 -XStrontianite: 5.2682e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.8402e-01 +XStrontianite: 5.1598e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2564,10 +2565,10 @@ Simulation number: 4 Reaction step number: 171 SrCO3 added: 1.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.6970e-01 -XStrontianite: 5.3030e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.8040e-01 +XStrontianite: 5.1960e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2577,10 +2578,10 @@ Simulation number: 4 Reaction step number: 172 SrCO3 added: 1.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.6627e-01 -XStrontianite: 5.3373e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.7684e-01 +XStrontianite: 5.2316e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2590,10 +2591,10 @@ Simulation number: 4 Reaction step number: 173 SrCO3 added: 1.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.6289e-01 -XStrontianite: 5.3711e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.7333e-01 +XStrontianite: 5.2667e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2603,10 +2604,10 @@ Simulation number: 4 Reaction step number: 174 SrCO3 added: 1.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.5956e-01 -XStrontianite: 5.4044e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.6987e-01 +XStrontianite: 5.3013e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2616,10 +2617,10 @@ Simulation number: 4 Reaction step number: 175 SrCO3 added: 1.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.5628e-01 -XStrontianite: 5.4372e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.6646e-01 +XStrontianite: 5.3354e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2629,10 +2630,10 @@ Simulation number: 4 Reaction step number: 176 SrCO3 added: 1.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.5304e-01 -XStrontianite: 5.4696e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.6310e-01 +XStrontianite: 5.3690e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2642,10 +2643,10 @@ Simulation number: 4 Reaction step number: 177 SrCO3 added: 1.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4985e-01 -XStrontianite: 5.5015e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.5978e-01 +XStrontianite: 5.4022e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2655,10 +2656,10 @@ Simulation number: 4 Reaction step number: 178 SrCO3 added: 1.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4671e-01 -XStrontianite: 5.5329e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.5652e-01 +XStrontianite: 5.4348e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2668,10 +2669,10 @@ Simulation number: 4 Reaction step number: 179 SrCO3 added: 1.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4360e-01 -XStrontianite: 5.5640e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.5330e-01 +XStrontianite: 5.4670e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2681,10 +2682,10 @@ Simulation number: 4 Reaction step number: 180 SrCO3 added: 1.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4054e-01 -XStrontianite: 5.5946e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.5012e-01 +XStrontianite: 5.4988e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2694,10 +2695,10 @@ Simulation number: 4 Reaction step number: 181 SrCO3 added: 1.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.3753e-01 -XStrontianite: 5.6247e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.4699e-01 +XStrontianite: 5.5301e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2707,10 +2708,10 @@ Simulation number: 4 Reaction step number: 182 SrCO3 added: 1.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.3455e-01 -XStrontianite: 5.6545e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.4390e-01 +XStrontianite: 5.5610e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2720,10 +2721,10 @@ Simulation number: 4 Reaction step number: 183 SrCO3 added: 1.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.3161e-01 -XStrontianite: 5.6839e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.4086e-01 +XStrontianite: 5.5914e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2733,10 +2734,10 @@ Simulation number: 4 Reaction step number: 184 SrCO3 added: 1.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2872e-01 -XStrontianite: 5.7128e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.3786e-01 +XStrontianite: 5.6214e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2746,10 +2747,10 @@ Simulation number: 4 Reaction step number: 185 SrCO3 added: 1.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2586e-01 -XStrontianite: 5.7414e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.3489e-01 +XStrontianite: 5.6511e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2759,10 +2760,10 @@ Simulation number: 4 Reaction step number: 186 SrCO3 added: 1.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2304e-01 -XStrontianite: 5.7696e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.3197e-01 +XStrontianite: 5.6803e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2772,10 +2773,10 @@ Simulation number: 4 Reaction step number: 187 SrCO3 added: 1.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2025e-01 -XStrontianite: 5.7975e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.2909e-01 +XStrontianite: 5.7091e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2785,10 +2786,10 @@ Simulation number: 4 Reaction step number: 188 SrCO3 added: 1.8800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1751e-01 -XStrontianite: 5.8249e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.2624e-01 +XStrontianite: 5.7376e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2798,10 +2799,10 @@ Simulation number: 4 Reaction step number: 189 SrCO3 added: 1.8900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1480e-01 -XStrontianite: 5.8520e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.2343e-01 +XStrontianite: 5.7657e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2811,10 +2812,10 @@ Simulation number: 4 Reaction step number: 190 SrCO3 added: 1.9000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1212e-01 -XStrontianite: 5.8788e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.2066e-01 +XStrontianite: 5.7934e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2824,10 +2825,10 @@ Simulation number: 4 Reaction step number: 191 SrCO3 added: 1.9100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0948e-01 -XStrontianite: 5.9052e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.1792e-01 +XStrontianite: 5.8208e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2837,10 +2838,10 @@ Simulation number: 4 Reaction step number: 192 SrCO3 added: 1.9200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0687e-01 -XStrontianite: 5.9313e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.1522e-01 +XStrontianite: 5.8478e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2850,10 +2851,10 @@ Simulation number: 4 Reaction step number: 193 SrCO3 added: 1.9300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0429e-01 -XStrontianite: 5.9571e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.1256e-01 +XStrontianite: 5.8744e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2863,10 +2864,10 @@ Simulation number: 4 Reaction step number: 194 SrCO3 added: 1.9400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0175e-01 -XStrontianite: 5.9825e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.0993e-01 +XStrontianite: 5.9007e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2876,10 +2877,10 @@ Simulation number: 4 Reaction step number: 195 SrCO3 added: 1.9500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9924e-01 -XStrontianite: 6.0076e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.0733e-01 +XStrontianite: 5.9267e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2889,10 +2890,10 @@ Simulation number: 4 Reaction step number: 196 SrCO3 added: 1.9600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9676e-01 -XStrontianite: 6.0324e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.0476e-01 +XStrontianite: 5.9524e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2902,10 +2903,10 @@ Simulation number: 4 Reaction step number: 197 SrCO3 added: 1.9700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9431e-01 -XStrontianite: 6.0569e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 4.0223e-01 +XStrontianite: 5.9777e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2915,10 +2916,10 @@ Simulation number: 4 Reaction step number: 198 SrCO3 added: 1.9800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9189e-01 -XStrontianite: 6.0811e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.9973e-01 +XStrontianite: 6.0027e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2928,10 +2929,10 @@ Simulation number: 4 Reaction step number: 199 SrCO3 added: 1.9900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8950e-01 -XStrontianite: 6.1050e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.9726e-01 +XStrontianite: 6.0274e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2941,10 +2942,10 @@ Simulation number: 4 Reaction step number: 200 SrCO3 added: 2.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8714e-01 -XStrontianite: 6.1286e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.9482e-01 +XStrontianite: 6.0518e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2954,10 +2955,10 @@ Simulation number: 4 Reaction step number: 201 SrCO3 added: 2.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8481e-01 -XStrontianite: 6.1519e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.9241e-01 +XStrontianite: 6.0759e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2967,10 +2968,10 @@ Simulation number: 4 Reaction step number: 202 SrCO3 added: 2.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8250e-01 -XStrontianite: 6.1750e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.9003e-01 +XStrontianite: 6.0997e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2980,10 +2981,10 @@ Simulation number: 4 Reaction step number: 203 SrCO3 added: 2.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8023e-01 -XStrontianite: 6.1977e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.8767e-01 +XStrontianite: 6.1233e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2993,10 +2994,10 @@ Simulation number: 4 Reaction step number: 204 SrCO3 added: 2.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7798e-01 -XStrontianite: 6.2202e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.8535e-01 +XStrontianite: 6.1465e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3006,10 +3007,10 @@ Simulation number: 4 Reaction step number: 205 SrCO3 added: 2.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7575e-01 -XStrontianite: 6.2425e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.8305e-01 +XStrontianite: 6.1695e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3019,10 +3020,10 @@ Simulation number: 4 Reaction step number: 206 SrCO3 added: 2.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7356e-01 -XStrontianite: 6.2644e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.8078e-01 +XStrontianite: 6.1922e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3032,10 +3033,10 @@ Simulation number: 4 Reaction step number: 207 SrCO3 added: 2.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7138e-01 -XStrontianite: 6.2862e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.7854e-01 +XStrontianite: 6.2146e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3045,10 +3046,10 @@ Simulation number: 4 Reaction step number: 208 SrCO3 added: 2.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6924e-01 -XStrontianite: 6.3076e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.7632e-01 +XStrontianite: 6.2368e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3058,10 +3059,10 @@ Simulation number: 4 Reaction step number: 209 SrCO3 added: 2.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6712e-01 -XStrontianite: 6.3288e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.7413e-01 +XStrontianite: 6.2587e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3071,10 +3072,10 @@ Simulation number: 4 Reaction step number: 210 SrCO3 added: 2.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6502e-01 -XStrontianite: 6.3498e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.7197e-01 +XStrontianite: 6.2803e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3084,10 +3085,10 @@ Simulation number: 4 Reaction step number: 211 SrCO3 added: 2.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6294e-01 -XStrontianite: 6.3706e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.6983e-01 +XStrontianite: 6.3017e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3097,10 +3098,10 @@ Simulation number: 4 Reaction step number: 212 SrCO3 added: 2.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6089e-01 -XStrontianite: 6.3911e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.6771e-01 +XStrontianite: 6.3229e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3110,10 +3111,10 @@ Simulation number: 4 Reaction step number: 213 SrCO3 added: 2.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5887e-01 -XStrontianite: 6.4113e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.6562e-01 +XStrontianite: 6.3438e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3123,10 +3124,10 @@ Simulation number: 4 Reaction step number: 214 SrCO3 added: 2.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5686e-01 -XStrontianite: 6.4314e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.6355e-01 +XStrontianite: 6.3645e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3136,10 +3137,10 @@ Simulation number: 4 Reaction step number: 215 SrCO3 added: 2.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5488e-01 -XStrontianite: 6.4512e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.6151e-01 +XStrontianite: 6.3849e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3149,10 +3150,10 @@ Simulation number: 4 Reaction step number: 216 SrCO3 added: 2.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5292e-01 -XStrontianite: 6.4708e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.5948e-01 +XStrontianite: 6.4052e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3162,10 +3163,10 @@ Simulation number: 4 Reaction step number: 217 SrCO3 added: 2.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5098e-01 -XStrontianite: 6.4902e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.5748e-01 +XStrontianite: 6.4252e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3175,10 +3176,10 @@ Simulation number: 4 Reaction step number: 218 SrCO3 added: 2.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4906e-01 -XStrontianite: 6.5094e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.5551e-01 +XStrontianite: 6.4449e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3188,10 +3189,10 @@ Simulation number: 4 Reaction step number: 219 SrCO3 added: 2.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4716e-01 -XStrontianite: 6.5284e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.5355e-01 +XStrontianite: 6.4645e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3201,10 +3202,10 @@ Simulation number: 4 Reaction step number: 220 SrCO3 added: 2.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4529e-01 -XStrontianite: 6.5471e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.5162e-01 +XStrontianite: 6.4838e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3214,10 +3215,10 @@ Simulation number: 4 Reaction step number: 221 SrCO3 added: 2.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4343e-01 -XStrontianite: 6.5657e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.4970e-01 +XStrontianite: 6.5030e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3227,10 +3228,10 @@ Simulation number: 4 Reaction step number: 222 SrCO3 added: 2.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4159e-01 -XStrontianite: 6.5841e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.4781e-01 +XStrontianite: 6.5219e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3240,10 +3241,10 @@ Simulation number: 4 Reaction step number: 223 SrCO3 added: 2.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3978e-01 -XStrontianite: 6.6022e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.4594e-01 +XStrontianite: 6.5406e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3253,10 +3254,10 @@ Simulation number: 4 Reaction step number: 224 SrCO3 added: 2.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3798e-01 -XStrontianite: 6.6202e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.4409e-01 +XStrontianite: 6.5591e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3266,10 +3267,10 @@ Simulation number: 4 Reaction step number: 225 SrCO3 added: 2.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3620e-01 -XStrontianite: 6.6380e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.4225e-01 +XStrontianite: 6.5775e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3279,10 +3280,10 @@ Simulation number: 4 Reaction step number: 226 SrCO3 added: 2.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3444e-01 -XStrontianite: 6.6556e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.4044e-01 +XStrontianite: 6.5956e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3292,10 +3293,10 @@ Simulation number: 4 Reaction step number: 227 SrCO3 added: 2.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3270e-01 -XStrontianite: 6.6730e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.3865e-01 +XStrontianite: 6.6135e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3305,10 +3306,10 @@ Simulation number: 4 Reaction step number: 228 SrCO3 added: 2.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3097e-01 -XStrontianite: 6.6903e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.3687e-01 +XStrontianite: 6.6313e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3318,10 +3319,10 @@ Simulation number: 4 Reaction step number: 229 SrCO3 added: 2.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2927e-01 -XStrontianite: 6.7073e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.3512e-01 +XStrontianite: 6.6488e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3331,10 +3332,10 @@ Simulation number: 4 Reaction step number: 230 SrCO3 added: 2.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2758e-01 -XStrontianite: 6.7242e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.3338e-01 +XStrontianite: 6.6662e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3344,10 +3345,10 @@ Simulation number: 4 Reaction step number: 231 SrCO3 added: 2.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2591e-01 -XStrontianite: 6.7409e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.3166e-01 +XStrontianite: 6.6834e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3357,10 +3358,10 @@ Simulation number: 4 Reaction step number: 232 SrCO3 added: 2.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2425e-01 -XStrontianite: 6.7575e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.2995e-01 +XStrontianite: 6.7005e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3370,10 +3371,10 @@ Simulation number: 4 Reaction step number: 233 SrCO3 added: 2.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2261e-01 -XStrontianite: 6.7739e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.2827e-01 +XStrontianite: 6.7173e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3383,10 +3384,10 @@ Simulation number: 4 Reaction step number: 234 SrCO3 added: 2.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2099e-01 -XStrontianite: 6.7901e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.2660e-01 +XStrontianite: 6.7340e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3396,10 +3397,10 @@ Simulation number: 4 Reaction step number: 235 SrCO3 added: 2.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1939e-01 -XStrontianite: 6.8061e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.2495e-01 +XStrontianite: 6.7505e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3409,10 +3410,10 @@ Simulation number: 4 Reaction step number: 236 SrCO3 added: 2.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1780e-01 -XStrontianite: 6.8220e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.2331e-01 +XStrontianite: 6.7669e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3422,10 +3423,10 @@ Simulation number: 4 Reaction step number: 237 SrCO3 added: 2.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1623e-01 -XStrontianite: 6.8377e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.2170e-01 +XStrontianite: 6.7830e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3435,10 +3436,10 @@ Simulation number: 4 Reaction step number: 238 SrCO3 added: 2.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1467e-01 -XStrontianite: 6.8533e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.2009e-01 +XStrontianite: 6.7991e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3448,10 +3449,10 @@ Simulation number: 4 Reaction step number: 239 SrCO3 added: 2.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1313e-01 -XStrontianite: 6.8687e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.1851e-01 +XStrontianite: 6.8149e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3461,10 +3462,10 @@ Simulation number: 4 Reaction step number: 240 SrCO3 added: 2.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1160e-01 -XStrontianite: 6.8840e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.1694e-01 +XStrontianite: 6.8306e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3474,10 +3475,10 @@ Simulation number: 4 Reaction step number: 241 SrCO3 added: 2.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1009e-01 -XStrontianite: 6.8991e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.1538e-01 +XStrontianite: 6.8462e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3487,10 +3488,10 @@ Simulation number: 4 Reaction step number: 242 SrCO3 added: 2.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0859e-01 -XStrontianite: 6.9141e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.1384e-01 +XStrontianite: 6.8616e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3500,10 +3501,10 @@ Simulation number: 4 Reaction step number: 243 SrCO3 added: 2.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0710e-01 -XStrontianite: 6.9290e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.1232e-01 +XStrontianite: 6.8768e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3513,10 +3514,10 @@ Simulation number: 4 Reaction step number: 244 SrCO3 added: 2.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0563e-01 -XStrontianite: 6.9437e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.1081e-01 +XStrontianite: 6.8919e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3526,10 +3527,10 @@ Simulation number: 4 Reaction step number: 245 SrCO3 added: 2.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0418e-01 -XStrontianite: 6.9582e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.0931e-01 +XStrontianite: 6.9069e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3539,10 +3540,10 @@ Simulation number: 4 Reaction step number: 246 SrCO3 added: 2.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0274e-01 -XStrontianite: 6.9726e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.0783e-01 +XStrontianite: 6.9217e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3552,10 +3553,10 @@ Simulation number: 4 Reaction step number: 247 SrCO3 added: 2.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0131e-01 -XStrontianite: 6.9869e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.0636e-01 +XStrontianite: 6.9364e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3565,10 +3566,10 @@ Simulation number: 4 Reaction step number: 248 SrCO3 added: 2.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9989e-01 -XStrontianite: 7.0011e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.0491e-01 +XStrontianite: 6.9509e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3578,10 +3579,10 @@ Simulation number: 4 Reaction step number: 249 SrCO3 added: 2.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9849e-01 -XStrontianite: 7.0151e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.0347e-01 +XStrontianite: 6.9653e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3591,10 +3592,10 @@ Simulation number: 4 Reaction step number: 250 SrCO3 added: 2.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9710e-01 -XStrontianite: 7.0290e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.0204e-01 +XStrontianite: 6.9796e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3604,10 +3605,10 @@ Simulation number: 4 Reaction step number: 251 SrCO3 added: 2.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9573e-01 -XStrontianite: 7.0427e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 3.0063e-01 +XStrontianite: 6.9937e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3617,10 +3618,10 @@ Simulation number: 4 Reaction step number: 252 SrCO3 added: 2.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9437e-01 -XStrontianite: 7.0563e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.9923e-01 +XStrontianite: 7.0077e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3630,10 +3631,10 @@ Simulation number: 4 Reaction step number: 253 SrCO3 added: 2.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9302e-01 -XStrontianite: 7.0698e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.9784e-01 +XStrontianite: 7.0216e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3643,10 +3644,10 @@ Simulation number: 4 Reaction step number: 254 SrCO3 added: 2.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9168e-01 -XStrontianite: 7.0832e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.9647e-01 +XStrontianite: 7.0353e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3656,10 +3657,10 @@ Simulation number: 4 Reaction step number: 255 SrCO3 added: 2.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9035e-01 -XStrontianite: 7.0965e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.9511e-01 +XStrontianite: 7.0489e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3669,10 +3670,10 @@ Simulation number: 4 Reaction step number: 256 SrCO3 added: 2.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8904e-01 -XStrontianite: 7.1096e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.9376e-01 +XStrontianite: 7.0624e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3682,10 +3683,10 @@ Simulation number: 4 Reaction step number: 257 SrCO3 added: 2.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8774e-01 -XStrontianite: 7.1226e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.9242e-01 +XStrontianite: 7.0758e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3695,10 +3696,10 @@ Simulation number: 4 Reaction step number: 258 SrCO3 added: 2.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8645e-01 -XStrontianite: 7.1355e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.9110e-01 +XStrontianite: 7.0890e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3708,10 +3709,10 @@ Simulation number: 4 Reaction step number: 259 SrCO3 added: 2.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8517e-01 -XStrontianite: 7.1483e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.8978e-01 +XStrontianite: 7.1022e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3721,10 +3722,10 @@ Simulation number: 4 Reaction step number: 260 SrCO3 added: 2.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8390e-01 -XStrontianite: 7.1610e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.8848e-01 +XStrontianite: 7.1152e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3734,10 +3735,10 @@ Simulation number: 4 Reaction step number: 261 SrCO3 added: 2.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8264e-01 -XStrontianite: 7.1736e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.8719e-01 +XStrontianite: 7.1281e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3747,10 +3748,10 @@ Simulation number: 4 Reaction step number: 262 SrCO3 added: 2.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8140e-01 -XStrontianite: 7.1860e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.8592e-01 +XStrontianite: 7.1408e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3760,10 +3761,10 @@ Simulation number: 4 Reaction step number: 263 SrCO3 added: 2.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8016e-01 -XStrontianite: 7.1984e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.8465e-01 +XStrontianite: 7.1535e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3773,10 +3774,10 @@ Simulation number: 4 Reaction step number: 264 SrCO3 added: 2.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7894e-01 -XStrontianite: 7.2106e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.8340e-01 +XStrontianite: 7.1660e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3786,10 +3787,10 @@ Simulation number: 4 Reaction step number: 265 SrCO3 added: 2.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7773e-01 -XStrontianite: 7.2227e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.8215e-01 +XStrontianite: 7.1785e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3799,10 +3800,10 @@ Simulation number: 4 Reaction step number: 266 SrCO3 added: 2.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7652e-01 -XStrontianite: 7.2348e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.8092e-01 +XStrontianite: 7.1908e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3812,10 +3813,10 @@ Simulation number: 4 Reaction step number: 267 SrCO3 added: 2.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7533e-01 -XStrontianite: 7.2467e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.7970e-01 +XStrontianite: 7.2030e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3825,10 +3826,10 @@ Simulation number: 4 Reaction step number: 268 SrCO3 added: 2.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7415e-01 -XStrontianite: 7.2585e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.7848e-01 +XStrontianite: 7.2152e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3838,10 +3839,10 @@ Simulation number: 4 Reaction step number: 269 SrCO3 added: 2.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7298e-01 -XStrontianite: 7.2702e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.7728e-01 +XStrontianite: 7.2272e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3851,10 +3852,10 @@ Simulation number: 4 Reaction step number: 270 SrCO3 added: 2.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7182e-01 -XStrontianite: 7.2818e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.7609e-01 +XStrontianite: 7.2391e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3864,10 +3865,10 @@ Simulation number: 4 Reaction step number: 271 SrCO3 added: 2.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7067e-01 -XStrontianite: 7.2933e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.7491e-01 +XStrontianite: 7.2509e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3877,10 +3878,10 @@ Simulation number: 4 Reaction step number: 272 SrCO3 added: 2.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6952e-01 -XStrontianite: 7.3048e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.7374e-01 +XStrontianite: 7.2626e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3890,10 +3891,10 @@ Simulation number: 4 Reaction step number: 273 SrCO3 added: 2.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6839e-01 -XStrontianite: 7.3161e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.7258e-01 +XStrontianite: 7.2742e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3903,10 +3904,10 @@ Simulation number: 4 Reaction step number: 274 SrCO3 added: 2.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6727e-01 -XStrontianite: 7.3273e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.7143e-01 +XStrontianite: 7.2857e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3916,10 +3917,10 @@ Simulation number: 4 Reaction step number: 275 SrCO3 added: 2.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6615e-01 -XStrontianite: 7.3385e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.7029e-01 +XStrontianite: 7.2971e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3929,10 +3930,10 @@ Simulation number: 4 Reaction step number: 276 SrCO3 added: 2.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6505e-01 -XStrontianite: 7.3495e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.6915e-01 +XStrontianite: 7.3085e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3942,10 +3943,10 @@ Simulation number: 4 Reaction step number: 277 SrCO3 added: 2.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6395e-01 -XStrontianite: 7.3605e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.6803e-01 +XStrontianite: 7.3197e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3955,10 +3956,10 @@ Simulation number: 4 Reaction step number: 278 SrCO3 added: 2.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6287e-01 -XStrontianite: 7.3713e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.6692e-01 +XStrontianite: 7.3308e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3968,10 +3969,10 @@ Simulation number: 4 Reaction step number: 279 SrCO3 added: 2.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6179e-01 -XStrontianite: 7.3821e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.6581e-01 +XStrontianite: 7.3419e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3981,10 +3982,10 @@ Simulation number: 4 Reaction step number: 280 SrCO3 added: 2.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6072e-01 -XStrontianite: 7.3928e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.6472e-01 +XStrontianite: 7.3528e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3994,10 +3995,10 @@ Simulation number: 4 Reaction step number: 281 SrCO3 added: 2.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5966e-01 -XStrontianite: 7.4034e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.6363e-01 +XStrontianite: 7.3637e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4007,10 +4008,10 @@ Simulation number: 4 Reaction step number: 282 SrCO3 added: 2.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5861e-01 -XStrontianite: 7.4139e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.6256e-01 +XStrontianite: 7.3744e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4020,10 +4021,10 @@ Simulation number: 4 Reaction step number: 283 SrCO3 added: 2.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5757e-01 -XStrontianite: 7.4243e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.6149e-01 +XStrontianite: 7.3851e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4033,10 +4034,10 @@ Simulation number: 4 Reaction step number: 284 SrCO3 added: 2.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5653e-01 -XStrontianite: 7.4347e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.6043e-01 +XStrontianite: 7.3957e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4046,10 +4047,10 @@ Simulation number: 4 Reaction step number: 285 SrCO3 added: 2.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5551e-01 -XStrontianite: 7.4449e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5938e-01 +XStrontianite: 7.4062e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4059,10 +4060,10 @@ Simulation number: 4 Reaction step number: 286 SrCO3 added: 2.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5449e-01 -XStrontianite: 7.4551e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5833e-01 +XStrontianite: 7.4167e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4072,10 +4073,10 @@ Simulation number: 4 Reaction step number: 287 SrCO3 added: 2.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5348e-01 -XStrontianite: 7.4652e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5730e-01 +XStrontianite: 7.4270e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4085,10 +4086,10 @@ Simulation number: 4 Reaction step number: 288 SrCO3 added: 2.8800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5248e-01 -XStrontianite: 7.4752e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5627e-01 +XStrontianite: 7.4373e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4098,10 +4099,10 @@ Simulation number: 4 Reaction step number: 289 SrCO3 added: 2.8900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5148e-01 -XStrontianite: 7.4852e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5526e-01 +XStrontianite: 7.4474e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4111,10 +4112,10 @@ Simulation number: 4 Reaction step number: 290 SrCO3 added: 2.9000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5050e-01 -XStrontianite: 7.4950e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5425e-01 +XStrontianite: 7.4575e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4124,10 +4125,10 @@ Simulation number: 4 Reaction step number: 291 SrCO3 added: 2.9100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4952e-01 -XStrontianite: 7.5048e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5324e-01 +XStrontianite: 7.4676e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4137,10 +4138,10 @@ Simulation number: 4 Reaction step number: 292 SrCO3 added: 2.9200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4855e-01 -XStrontianite: 7.5145e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5225e-01 +XStrontianite: 7.4775e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4150,10 +4151,10 @@ Simulation number: 4 Reaction step number: 293 SrCO3 added: 2.9300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4758e-01 -XStrontianite: 7.5242e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5126e-01 +XStrontianite: 7.4874e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4163,10 +4164,10 @@ Simulation number: 4 Reaction step number: 294 SrCO3 added: 2.9400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4663e-01 -XStrontianite: 7.5337e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.5029e-01 +XStrontianite: 7.4971e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4176,10 +4177,10 @@ Simulation number: 4 Reaction step number: 295 SrCO3 added: 2.9500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4568e-01 -XStrontianite: 7.5432e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4932e-01 +XStrontianite: 7.5068e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4189,10 +4190,10 @@ Simulation number: 4 Reaction step number: 296 SrCO3 added: 2.9600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4474e-01 -XStrontianite: 7.5526e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4835e-01 +XStrontianite: 7.5165e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4202,10 +4203,10 @@ Simulation number: 4 Reaction step number: 297 SrCO3 added: 2.9700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4380e-01 -XStrontianite: 7.5620e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4740e-01 +XStrontianite: 7.5260e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4215,10 +4216,10 @@ Simulation number: 4 Reaction step number: 298 SrCO3 added: 2.9800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4288e-01 -XStrontianite: 7.5712e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4645e-01 +XStrontianite: 7.5355e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4228,10 +4229,10 @@ Simulation number: 4 Reaction step number: 299 SrCO3 added: 2.9900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4196e-01 -XStrontianite: 7.5804e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4551e-01 +XStrontianite: 7.5449e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4241,10 +4242,10 @@ Simulation number: 4 Reaction step number: 300 SrCO3 added: 3.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4104e-01 -XStrontianite: 7.5896e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4457e-01 +XStrontianite: 7.5543e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4254,10 +4255,10 @@ Simulation number: 4 Reaction step number: 301 SrCO3 added: 3.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4014e-01 -XStrontianite: 7.5986e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4364e-01 +XStrontianite: 7.5636e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4267,10 +4268,10 @@ Simulation number: 4 Reaction step number: 302 SrCO3 added: 3.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3924e-01 -XStrontianite: 7.6076e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4272e-01 +XStrontianite: 7.5728e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4280,10 +4281,10 @@ Simulation number: 4 Reaction step number: 303 SrCO3 added: 3.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3835e-01 -XStrontianite: 7.6165e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4181e-01 +XStrontianite: 7.5819e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4293,10 +4294,10 @@ Simulation number: 4 Reaction step number: 304 SrCO3 added: 3.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3746e-01 -XStrontianite: 7.6254e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4090e-01 +XStrontianite: 7.5910e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4306,10 +4307,10 @@ Simulation number: 4 Reaction step number: 305 SrCO3 added: 3.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3658e-01 -XStrontianite: 7.6342e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.4000e-01 +XStrontianite: 7.6000e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4319,10 +4320,10 @@ Simulation number: 4 Reaction step number: 306 SrCO3 added: 3.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3571e-01 -XStrontianite: 7.6429e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3911e-01 +XStrontianite: 7.6089e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4332,10 +4333,10 @@ Simulation number: 4 Reaction step number: 307 SrCO3 added: 3.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3484e-01 -XStrontianite: 7.6516e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3823e-01 +XStrontianite: 7.6177e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4345,10 +4346,10 @@ Simulation number: 4 Reaction step number: 308 SrCO3 added: 3.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3398e-01 -XStrontianite: 7.6602e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3735e-01 +XStrontianite: 7.6265e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4358,10 +4359,10 @@ Simulation number: 4 Reaction step number: 309 SrCO3 added: 3.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3313e-01 -XStrontianite: 7.6687e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3647e-01 +XStrontianite: 7.6353e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4371,10 +4372,10 @@ Simulation number: 4 Reaction step number: 310 SrCO3 added: 3.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3228e-01 -XStrontianite: 7.6772e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3561e-01 +XStrontianite: 7.6439e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4384,10 +4385,10 @@ Simulation number: 4 Reaction step number: 311 SrCO3 added: 3.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3144e-01 -XStrontianite: 7.6856e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3474e-01 +XStrontianite: 7.6526e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4397,10 +4398,10 @@ Simulation number: 4 Reaction step number: 312 SrCO3 added: 3.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3060e-01 -XStrontianite: 7.6940e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3389e-01 +XStrontianite: 7.6611e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4410,10 +4411,10 @@ Simulation number: 4 Reaction step number: 313 SrCO3 added: 3.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2977e-01 -XStrontianite: 7.7023e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3304e-01 +XStrontianite: 7.6696e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4423,10 +4424,10 @@ Simulation number: 4 Reaction step number: 314 SrCO3 added: 3.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2895e-01 -XStrontianite: 7.7105e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3220e-01 +XStrontianite: 7.6780e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4436,10 +4437,10 @@ Simulation number: 4 Reaction step number: 315 SrCO3 added: 3.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2813e-01 -XStrontianite: 7.7187e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3136e-01 +XStrontianite: 7.6864e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4449,10 +4450,10 @@ Simulation number: 4 Reaction step number: 316 SrCO3 added: 3.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2732e-01 -XStrontianite: 7.7268e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.3053e-01 +XStrontianite: 7.6947e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4462,10 +4463,10 @@ Simulation number: 4 Reaction step number: 317 SrCO3 added: 3.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2651e-01 -XStrontianite: 7.7349e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2971e-01 +XStrontianite: 7.7029e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4475,10 +4476,10 @@ Simulation number: 4 Reaction step number: 318 SrCO3 added: 3.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2571e-01 -XStrontianite: 7.7429e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2889e-01 +XStrontianite: 7.7111e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4488,10 +4489,10 @@ Simulation number: 4 Reaction step number: 319 SrCO3 added: 3.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2492e-01 -XStrontianite: 7.7508e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2808e-01 +XStrontianite: 7.7192e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4501,10 +4502,10 @@ Simulation number: 4 Reaction step number: 320 SrCO3 added: 3.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2413e-01 -XStrontianite: 7.7587e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2727e-01 +XStrontianite: 7.7273e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4514,10 +4515,10 @@ Simulation number: 4 Reaction step number: 321 SrCO3 added: 3.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2334e-01 -XStrontianite: 7.7666e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2647e-01 +XStrontianite: 7.7353e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4527,10 +4528,10 @@ Simulation number: 4 Reaction step number: 322 SrCO3 added: 3.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2257e-01 -XStrontianite: 7.7743e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2568e-01 +XStrontianite: 7.7432e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4540,10 +4541,10 @@ Simulation number: 4 Reaction step number: 323 SrCO3 added: 3.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2179e-01 -XStrontianite: 7.7821e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2489e-01 +XStrontianite: 7.7511e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4553,10 +4554,10 @@ Simulation number: 4 Reaction step number: 324 SrCO3 added: 3.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2103e-01 -XStrontianite: 7.7897e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2410e-01 +XStrontianite: 7.7590e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4566,10 +4567,10 @@ Simulation number: 4 Reaction step number: 325 SrCO3 added: 3.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2026e-01 -XStrontianite: 7.7974e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2333e-01 +XStrontianite: 7.7667e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4579,10 +4580,10 @@ Simulation number: 4 Reaction step number: 326 SrCO3 added: 3.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1951e-01 -XStrontianite: 7.8049e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2255e-01 +XStrontianite: 7.7745e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4592,10 +4593,10 @@ Simulation number: 4 Reaction step number: 327 SrCO3 added: 3.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1876e-01 -XStrontianite: 7.8124e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2178e-01 +XStrontianite: 7.7822e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4605,10 +4606,10 @@ Simulation number: 4 Reaction step number: 328 SrCO3 added: 3.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1801e-01 -XStrontianite: 7.8199e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2102e-01 +XStrontianite: 7.7898e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4618,10 +4619,10 @@ Simulation number: 4 Reaction step number: 329 SrCO3 added: 3.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1727e-01 -XStrontianite: 7.8273e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.2026e-01 +XStrontianite: 7.7974e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4631,10 +4632,10 @@ Simulation number: 4 Reaction step number: 330 SrCO3 added: 3.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1653e-01 -XStrontianite: 7.8347e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1951e-01 +XStrontianite: 7.8049e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4644,10 +4645,10 @@ Simulation number: 4 Reaction step number: 331 SrCO3 added: 3.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1580e-01 -XStrontianite: 7.8420e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1876e-01 +XStrontianite: 7.8124e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4657,10 +4658,10 @@ Simulation number: 4 Reaction step number: 332 SrCO3 added: 3.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1507e-01 -XStrontianite: 7.8493e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1802e-01 +XStrontianite: 7.8198e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4670,10 +4671,10 @@ Simulation number: 4 Reaction step number: 333 SrCO3 added: 3.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1435e-01 -XStrontianite: 7.8565e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1728e-01 +XStrontianite: 7.8272e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4683,10 +4684,10 @@ Simulation number: 4 Reaction step number: 334 SrCO3 added: 3.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1363e-01 -XStrontianite: 7.8637e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1655e-01 +XStrontianite: 7.8345e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4696,10 +4697,10 @@ Simulation number: 4 Reaction step number: 335 SrCO3 added: 3.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1292e-01 -XStrontianite: 7.8708e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1583e-01 +XStrontianite: 7.8417e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4709,10 +4710,10 @@ Simulation number: 4 Reaction step number: 336 SrCO3 added: 3.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1221e-01 -XStrontianite: 7.8779e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1510e-01 +XStrontianite: 7.8490e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4722,10 +4723,10 @@ Simulation number: 4 Reaction step number: 337 SrCO3 added: 3.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1151e-01 -XStrontianite: 7.8849e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1439e-01 +XStrontianite: 7.8561e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4735,10 +4736,10 @@ Simulation number: 4 Reaction step number: 338 SrCO3 added: 3.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1081e-01 -XStrontianite: 7.8919e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1367e-01 +XStrontianite: 7.8633e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4748,10 +4749,10 @@ Simulation number: 4 Reaction step number: 339 SrCO3 added: 3.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1012e-01 -XStrontianite: 7.8988e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1296e-01 +XStrontianite: 7.8704e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4761,10 +4762,10 @@ Simulation number: 4 Reaction step number: 340 SrCO3 added: 3.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0943e-01 -XStrontianite: 7.9057e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1226e-01 +XStrontianite: 7.8774e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4774,10 +4775,10 @@ Simulation number: 4 Reaction step number: 341 SrCO3 added: 3.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0875e-01 -XStrontianite: 7.9125e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1156e-01 +XStrontianite: 7.8844e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4787,10 +4788,10 @@ Simulation number: 4 Reaction step number: 342 SrCO3 added: 3.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0807e-01 -XStrontianite: 7.9193e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1087e-01 +XStrontianite: 7.8913e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4800,10 +4801,10 @@ Simulation number: 4 Reaction step number: 343 SrCO3 added: 3.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0739e-01 -XStrontianite: 7.9261e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.1018e-01 +XStrontianite: 7.8982e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4813,10 +4814,10 @@ Simulation number: 4 Reaction step number: 344 SrCO3 added: 3.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0672e-01 -XStrontianite: 7.9328e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0949e-01 +XStrontianite: 7.9051e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4826,10 +4827,10 @@ Simulation number: 4 Reaction step number: 345 SrCO3 added: 3.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0605e-01 -XStrontianite: 7.9395e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0881e-01 +XStrontianite: 7.9119e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4839,10 +4840,10 @@ Simulation number: 4 Reaction step number: 346 SrCO3 added: 3.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0539e-01 -XStrontianite: 7.9461e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0814e-01 +XStrontianite: 7.9186e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4852,10 +4853,10 @@ Simulation number: 4 Reaction step number: 347 SrCO3 added: 3.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0473e-01 -XStrontianite: 7.9527e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0746e-01 +XStrontianite: 7.9254e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4865,10 +4866,10 @@ Simulation number: 4 Reaction step number: 348 SrCO3 added: 3.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0408e-01 -XStrontianite: 7.9592e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0680e-01 +XStrontianite: 7.9320e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4878,10 +4879,10 @@ Simulation number: 4 Reaction step number: 349 SrCO3 added: 3.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0343e-01 -XStrontianite: 7.9657e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0613e-01 +XStrontianite: 7.9387e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4891,10 +4892,10 @@ Simulation number: 4 Reaction step number: 350 SrCO3 added: 3.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0278e-01 -XStrontianite: 7.9722e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0548e-01 +XStrontianite: 7.9452e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4904,10 +4905,10 @@ Simulation number: 4 Reaction step number: 351 SrCO3 added: 3.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0214e-01 -XStrontianite: 7.9786e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0482e-01 +XStrontianite: 7.9518e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4917,10 +4918,10 @@ Simulation number: 4 Reaction step number: 352 SrCO3 added: 3.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0150e-01 -XStrontianite: 7.9850e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0417e-01 +XStrontianite: 7.9583e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4930,10 +4931,10 @@ Simulation number: 4 Reaction step number: 353 SrCO3 added: 3.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0087e-01 -XStrontianite: 7.9913e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0352e-01 +XStrontianite: 7.9648e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4943,10 +4944,10 @@ Simulation number: 4 Reaction step number: 354 SrCO3 added: 3.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0024e-01 -XStrontianite: 7.9976e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0288e-01 +XStrontianite: 7.9712e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4956,10 +4957,10 @@ Simulation number: 4 Reaction step number: 355 SrCO3 added: 3.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9961e-01 -XStrontianite: 8.0039e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0224e-01 +XStrontianite: 7.9776e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4969,10 +4970,10 @@ Simulation number: 4 Reaction step number: 356 SrCO3 added: 3.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9899e-01 -XStrontianite: 8.0101e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0161e-01 +XStrontianite: 7.9839e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4982,10 +4983,10 @@ Simulation number: 4 Reaction step number: 357 SrCO3 added: 3.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9837e-01 -XStrontianite: 8.0163e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0098e-01 +XStrontianite: 7.9902e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4995,10 +4996,10 @@ Simulation number: 4 Reaction step number: 358 SrCO3 added: 3.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9776e-01 -XStrontianite: 8.0224e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 2.0035e-01 +XStrontianite: 7.9965e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5008,10 +5009,10 @@ Simulation number: 4 Reaction step number: 359 SrCO3 added: 3.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9715e-01 -XStrontianite: 8.0285e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9973e-01 +XStrontianite: 8.0027e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5021,10 +5022,10 @@ Simulation number: 4 Reaction step number: 360 SrCO3 added: 3.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9654e-01 -XStrontianite: 8.0346e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9911e-01 +XStrontianite: 8.0089e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5034,10 +5035,10 @@ Simulation number: 4 Reaction step number: 361 SrCO3 added: 3.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9594e-01 -XStrontianite: 8.0406e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9849e-01 +XStrontianite: 8.0151e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5047,10 +5048,10 @@ Simulation number: 4 Reaction step number: 362 SrCO3 added: 3.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9534e-01 -XStrontianite: 8.0466e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9788e-01 +XStrontianite: 8.0212e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5060,10 +5061,10 @@ Simulation number: 4 Reaction step number: 363 SrCO3 added: 3.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9474e-01 -XStrontianite: 8.0526e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9728e-01 +XStrontianite: 8.0272e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5073,10 +5074,10 @@ Simulation number: 4 Reaction step number: 364 SrCO3 added: 3.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9415e-01 -XStrontianite: 8.0585e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9667e-01 +XStrontianite: 8.0333e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5086,10 +5087,10 @@ Simulation number: 4 Reaction step number: 365 SrCO3 added: 3.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9356e-01 -XStrontianite: 8.0644e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9607e-01 +XStrontianite: 8.0393e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5099,10 +5100,10 @@ Simulation number: 4 Reaction step number: 366 SrCO3 added: 3.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9298e-01 -XStrontianite: 8.0702e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9548e-01 +XStrontianite: 8.0452e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5112,10 +5113,10 @@ Simulation number: 4 Reaction step number: 367 SrCO3 added: 3.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9240e-01 -XStrontianite: 8.0760e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9488e-01 +XStrontianite: 8.0512e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5125,10 +5126,10 @@ Simulation number: 4 Reaction step number: 368 SrCO3 added: 3.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9182e-01 -XStrontianite: 8.0818e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9429e-01 +XStrontianite: 8.0571e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5138,10 +5139,10 @@ Simulation number: 4 Reaction step number: 369 SrCO3 added: 3.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9125e-01 -XStrontianite: 8.0875e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9371e-01 +XStrontianite: 8.0629e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5151,10 +5152,10 @@ Simulation number: 4 Reaction step number: 370 SrCO3 added: 3.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9068e-01 -XStrontianite: 8.0932e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9313e-01 +XStrontianite: 8.0687e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5164,10 +5165,10 @@ Simulation number: 4 Reaction step number: 371 SrCO3 added: 3.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9011e-01 -XStrontianite: 8.0989e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9255e-01 +XStrontianite: 8.0745e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5177,10 +5178,10 @@ Simulation number: 4 Reaction step number: 372 SrCO3 added: 3.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8954e-01 -XStrontianite: 8.1046e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9197e-01 +XStrontianite: 8.0803e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5190,10 +5191,10 @@ Simulation number: 4 Reaction step number: 373 SrCO3 added: 3.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8898e-01 -XStrontianite: 8.1102e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9140e-01 +XStrontianite: 8.0860e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5203,10 +5204,10 @@ Simulation number: 4 Reaction step number: 374 SrCO3 added: 3.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8843e-01 -XStrontianite: 8.1157e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9083e-01 +XStrontianite: 8.0917e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5216,10 +5217,10 @@ Simulation number: 4 Reaction step number: 375 SrCO3 added: 3.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8787e-01 -XStrontianite: 8.1213e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.9027e-01 +XStrontianite: 8.0973e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5229,10 +5230,10 @@ Simulation number: 4 Reaction step number: 376 SrCO3 added: 3.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8732e-01 -XStrontianite: 8.1268e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8971e-01 +XStrontianite: 8.1029e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5242,10 +5243,10 @@ Simulation number: 4 Reaction step number: 377 SrCO3 added: 3.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8677e-01 -XStrontianite: 8.1323e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8915e-01 +XStrontianite: 8.1085e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5255,10 +5256,10 @@ Simulation number: 4 Reaction step number: 378 SrCO3 added: 3.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8623e-01 -XStrontianite: 8.1377e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8859e-01 +XStrontianite: 8.1141e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5268,10 +5269,10 @@ Simulation number: 4 Reaction step number: 379 SrCO3 added: 3.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8569e-01 -XStrontianite: 8.1431e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8804e-01 +XStrontianite: 8.1196e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5281,10 +5282,10 @@ Simulation number: 4 Reaction step number: 380 SrCO3 added: 3.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8515e-01 -XStrontianite: 8.1485e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8749e-01 +XStrontianite: 8.1251e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5294,10 +5295,10 @@ Simulation number: 4 Reaction step number: 381 SrCO3 added: 3.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8461e-01 -XStrontianite: 8.1539e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8695e-01 +XStrontianite: 8.1305e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5307,10 +5308,10 @@ Simulation number: 4 Reaction step number: 382 SrCO3 added: 3.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8408e-01 -XStrontianite: 8.1592e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8640e-01 +XStrontianite: 8.1360e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5320,10 +5321,10 @@ Simulation number: 4 Reaction step number: 383 SrCO3 added: 3.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8355e-01 -XStrontianite: 8.1645e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8587e-01 +XStrontianite: 8.1413e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5333,10 +5334,10 @@ Simulation number: 4 Reaction step number: 384 SrCO3 added: 3.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8303e-01 -XStrontianite: 8.1697e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8533e-01 +XStrontianite: 8.1467e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5346,10 +5347,10 @@ Simulation number: 4 Reaction step number: 385 SrCO3 added: 3.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8250e-01 -XStrontianite: 8.1750e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8480e-01 +XStrontianite: 8.1520e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5359,10 +5360,10 @@ Simulation number: 4 Reaction step number: 386 SrCO3 added: 3.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8198e-01 -XStrontianite: 8.1802e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8427e-01 +XStrontianite: 8.1573e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5372,10 +5373,10 @@ Simulation number: 4 Reaction step number: 387 SrCO3 added: 3.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8147e-01 -XStrontianite: 8.1853e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8374e-01 +XStrontianite: 8.1626e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5385,10 +5386,10 @@ Simulation number: 4 Reaction step number: 388 SrCO3 added: 3.8800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8095e-01 -XStrontianite: 8.1905e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8322e-01 +XStrontianite: 8.1678e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5398,10 +5399,10 @@ Simulation number: 4 Reaction step number: 389 SrCO3 added: 3.8900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8044e-01 -XStrontianite: 8.1956e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8270e-01 +XStrontianite: 8.1730e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5411,10 +5412,10 @@ Simulation number: 4 Reaction step number: 390 SrCO3 added: 3.9000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7993e-01 -XStrontianite: 8.2007e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8218e-01 +XStrontianite: 8.1782e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5424,10 +5425,10 @@ Simulation number: 4 Reaction step number: 391 SrCO3 added: 3.9100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7943e-01 -XStrontianite: 8.2057e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8166e-01 +XStrontianite: 8.1834e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5437,10 +5438,10 @@ Simulation number: 4 Reaction step number: 392 SrCO3 added: 3.9200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7892e-01 -XStrontianite: 8.2108e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8115e-01 +XStrontianite: 8.1885e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5450,10 +5451,10 @@ Simulation number: 4 Reaction step number: 393 SrCO3 added: 3.9300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7842e-01 -XStrontianite: 8.2158e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8064e-01 +XStrontianite: 8.1936e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5463,10 +5464,10 @@ Simulation number: 4 Reaction step number: 394 SrCO3 added: 3.9400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7793e-01 -XStrontianite: 8.2207e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.8013e-01 +XStrontianite: 8.1987e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5476,10 +5477,10 @@ Simulation number: 4 Reaction step number: 395 SrCO3 added: 3.9500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7743e-01 -XStrontianite: 8.2257e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7963e-01 +XStrontianite: 8.2037e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5489,10 +5490,10 @@ Simulation number: 4 Reaction step number: 396 SrCO3 added: 3.9600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7694e-01 -XStrontianite: 8.2306e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7913e-01 +XStrontianite: 8.2087e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5502,10 +5503,10 @@ Simulation number: 4 Reaction step number: 397 SrCO3 added: 3.9700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7645e-01 -XStrontianite: 8.2355e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7863e-01 +XStrontianite: 8.2137e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5515,10 +5516,10 @@ Simulation number: 4 Reaction step number: 398 SrCO3 added: 3.9800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7597e-01 -XStrontianite: 8.2403e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7814e-01 +XStrontianite: 8.2186e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5528,10 +5529,10 @@ Simulation number: 4 Reaction step number: 399 SrCO3 added: 3.9900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7548e-01 -XStrontianite: 8.2452e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7765e-01 +XStrontianite: 8.2235e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5541,10 +5542,10 @@ Simulation number: 4 Reaction step number: 400 SrCO3 added: 4.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7500e-01 -XStrontianite: 8.2500e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7716e-01 +XStrontianite: 8.2284e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5554,10 +5555,10 @@ Simulation number: 4 Reaction step number: 401 SrCO3 added: 4.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7452e-01 -XStrontianite: 8.2548e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7667e-01 +XStrontianite: 8.2333e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5567,10 +5568,10 @@ Simulation number: 4 Reaction step number: 402 SrCO3 added: 4.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7405e-01 -XStrontianite: 8.2595e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7618e-01 +XStrontianite: 8.2382e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5580,10 +5581,10 @@ Simulation number: 4 Reaction step number: 403 SrCO3 added: 4.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7358e-01 -XStrontianite: 8.2642e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7570e-01 +XStrontianite: 8.2430e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5593,10 +5594,10 @@ Simulation number: 4 Reaction step number: 404 SrCO3 added: 4.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7311e-01 -XStrontianite: 8.2689e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7522e-01 +XStrontianite: 8.2478e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5606,10 +5607,10 @@ Simulation number: 4 Reaction step number: 405 SrCO3 added: 4.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7264e-01 -XStrontianite: 8.2736e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7475e-01 +XStrontianite: 8.2525e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5619,10 +5620,10 @@ Simulation number: 4 Reaction step number: 406 SrCO3 added: 4.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7217e-01 -XStrontianite: 8.2783e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7427e-01 +XStrontianite: 8.2573e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5632,10 +5633,10 @@ Simulation number: 4 Reaction step number: 407 SrCO3 added: 4.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7171e-01 -XStrontianite: 8.2829e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7380e-01 +XStrontianite: 8.2620e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5645,10 +5646,10 @@ Simulation number: 4 Reaction step number: 408 SrCO3 added: 4.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7125e-01 -XStrontianite: 8.2875e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7333e-01 +XStrontianite: 8.2667e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5658,10 +5659,10 @@ Simulation number: 4 Reaction step number: 409 SrCO3 added: 4.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7079e-01 -XStrontianite: 8.2921e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7287e-01 +XStrontianite: 8.2713e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5671,10 +5672,10 @@ Simulation number: 4 Reaction step number: 410 SrCO3 added: 4.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7034e-01 -XStrontianite: 8.2966e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7240e-01 +XStrontianite: 8.2760e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5684,10 +5685,10 @@ Simulation number: 4 Reaction step number: 411 SrCO3 added: 4.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6988e-01 -XStrontianite: 8.3012e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7194e-01 +XStrontianite: 8.2806e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5697,10 +5698,10 @@ Simulation number: 4 Reaction step number: 412 SrCO3 added: 4.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6943e-01 -XStrontianite: 8.3057e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7148e-01 +XStrontianite: 8.2852e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5710,10 +5711,10 @@ Simulation number: 4 Reaction step number: 413 SrCO3 added: 4.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6898e-01 -XStrontianite: 8.3102e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7103e-01 +XStrontianite: 8.2897e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5723,10 +5724,10 @@ Simulation number: 4 Reaction step number: 414 SrCO3 added: 4.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6854e-01 -XStrontianite: 8.3146e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7057e-01 +XStrontianite: 8.2943e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5736,10 +5737,10 @@ Simulation number: 4 Reaction step number: 415 SrCO3 added: 4.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6809e-01 -XStrontianite: 8.3191e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.7012e-01 +XStrontianite: 8.2988e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5749,10 +5750,10 @@ Simulation number: 4 Reaction step number: 416 SrCO3 added: 4.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6765e-01 -XStrontianite: 8.3235e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6967e-01 +XStrontianite: 8.3033e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5762,10 +5763,10 @@ Simulation number: 4 Reaction step number: 417 SrCO3 added: 4.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6721e-01 -XStrontianite: 8.3279e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6923e-01 +XStrontianite: 8.3077e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5775,10 +5776,10 @@ Simulation number: 4 Reaction step number: 418 SrCO3 added: 4.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6678e-01 -XStrontianite: 8.3322e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6878e-01 +XStrontianite: 8.3122e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5788,10 +5789,10 @@ Simulation number: 4 Reaction step number: 419 SrCO3 added: 4.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6634e-01 -XStrontianite: 8.3366e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6834e-01 +XStrontianite: 8.3166e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5801,10 +5802,10 @@ Simulation number: 4 Reaction step number: 420 SrCO3 added: 4.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6591e-01 -XStrontianite: 8.3409e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6790e-01 +XStrontianite: 8.3210e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5814,10 +5815,10 @@ Simulation number: 4 Reaction step number: 421 SrCO3 added: 4.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6548e-01 -XStrontianite: 8.3452e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6746e-01 +XStrontianite: 8.3254e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5827,10 +5828,10 @@ Simulation number: 4 Reaction step number: 422 SrCO3 added: 4.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6505e-01 -XStrontianite: 8.3495e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6703e-01 +XStrontianite: 8.3297e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5840,10 +5841,10 @@ Simulation number: 4 Reaction step number: 423 SrCO3 added: 4.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6463e-01 -XStrontianite: 8.3537e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6659e-01 +XStrontianite: 8.3341e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5853,10 +5854,10 @@ Simulation number: 4 Reaction step number: 424 SrCO3 added: 4.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6421e-01 -XStrontianite: 8.3579e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6616e-01 +XStrontianite: 8.3384e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5866,10 +5867,10 @@ Simulation number: 4 Reaction step number: 425 SrCO3 added: 4.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6378e-01 -XStrontianite: 8.3622e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6573e-01 +XStrontianite: 8.3427e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5879,10 +5880,10 @@ Simulation number: 4 Reaction step number: 426 SrCO3 added: 4.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6337e-01 -XStrontianite: 8.3663e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6531e-01 +XStrontianite: 8.3469e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5892,10 +5893,10 @@ Simulation number: 4 Reaction step number: 427 SrCO3 added: 4.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6295e-01 -XStrontianite: 8.3705e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6488e-01 +XStrontianite: 8.3512e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5905,10 +5906,10 @@ Simulation number: 4 Reaction step number: 428 SrCO3 added: 4.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6253e-01 -XStrontianite: 8.3747e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6446e-01 +XStrontianite: 8.3554e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5918,10 +5919,10 @@ Simulation number: 4 Reaction step number: 429 SrCO3 added: 4.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6212e-01 -XStrontianite: 8.3788e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6404e-01 +XStrontianite: 8.3596e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5931,10 +5932,10 @@ Simulation number: 4 Reaction step number: 430 SrCO3 added: 4.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6171e-01 -XStrontianite: 8.3829e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6362e-01 +XStrontianite: 8.3638e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5944,10 +5945,10 @@ Simulation number: 4 Reaction step number: 431 SrCO3 added: 4.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6130e-01 -XStrontianite: 8.3870e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6321e-01 +XStrontianite: 8.3679e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5957,10 +5958,10 @@ Simulation number: 4 Reaction step number: 432 SrCO3 added: 4.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6090e-01 -XStrontianite: 8.3910e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6280e-01 +XStrontianite: 8.3720e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5970,10 +5971,10 @@ Simulation number: 4 Reaction step number: 433 SrCO3 added: 4.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6049e-01 -XStrontianite: 8.3951e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6238e-01 +XStrontianite: 8.3762e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5983,10 +5984,10 @@ Simulation number: 4 Reaction step number: 434 SrCO3 added: 4.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6009e-01 -XStrontianite: 8.3991e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6198e-01 +XStrontianite: 8.3802e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5996,10 +5997,10 @@ Simulation number: 4 Reaction step number: 435 SrCO3 added: 4.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5969e-01 -XStrontianite: 8.4031e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6157e-01 +XStrontianite: 8.3843e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6009,10 +6010,10 @@ Simulation number: 4 Reaction step number: 436 SrCO3 added: 4.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5929e-01 -XStrontianite: 8.4071e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6116e-01 +XStrontianite: 8.3884e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6022,10 +6023,10 @@ Simulation number: 4 Reaction step number: 437 SrCO3 added: 4.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5890e-01 -XStrontianite: 8.4110e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6076e-01 +XStrontianite: 8.3924e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6035,10 +6036,10 @@ Simulation number: 4 Reaction step number: 438 SrCO3 added: 4.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5850e-01 -XStrontianite: 8.4150e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.6036e-01 +XStrontianite: 8.3964e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6048,10 +6049,10 @@ Simulation number: 4 Reaction step number: 439 SrCO3 added: 4.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5811e-01 -XStrontianite: 8.4189e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5996e-01 +XStrontianite: 8.4004e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6061,10 +6062,10 @@ Simulation number: 4 Reaction step number: 440 SrCO3 added: 4.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5772e-01 -XStrontianite: 8.4228e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5956e-01 +XStrontianite: 8.4044e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6074,10 +6075,10 @@ Simulation number: 4 Reaction step number: 441 SrCO3 added: 4.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5733e-01 -XStrontianite: 8.4267e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5917e-01 +XStrontianite: 8.4083e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6087,10 +6088,10 @@ Simulation number: 4 Reaction step number: 442 SrCO3 added: 4.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5694e-01 -XStrontianite: 8.4306e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5877e-01 +XStrontianite: 8.4123e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6100,10 +6101,10 @@ Simulation number: 4 Reaction step number: 443 SrCO3 added: 4.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5656e-01 -XStrontianite: 8.4344e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5838e-01 +XStrontianite: 8.4162e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6113,10 +6114,10 @@ Simulation number: 4 Reaction step number: 444 SrCO3 added: 4.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5618e-01 -XStrontianite: 8.4382e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5799e-01 +XStrontianite: 8.4201e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6126,10 +6127,10 @@ Simulation number: 4 Reaction step number: 445 SrCO3 added: 4.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5579e-01 -XStrontianite: 8.4421e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5761e-01 +XStrontianite: 8.4239e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6139,10 +6140,10 @@ Simulation number: 4 Reaction step number: 446 SrCO3 added: 4.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5542e-01 -XStrontianite: 8.4458e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5722e-01 +XStrontianite: 8.4278e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6152,10 +6153,10 @@ Simulation number: 4 Reaction step number: 447 SrCO3 added: 4.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5504e-01 -XStrontianite: 8.4496e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5684e-01 +XStrontianite: 8.4316e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6165,10 +6166,10 @@ Simulation number: 4 Reaction step number: 448 SrCO3 added: 4.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5466e-01 -XStrontianite: 8.4534e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5645e-01 +XStrontianite: 8.4355e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6178,10 +6179,10 @@ Simulation number: 4 Reaction step number: 449 SrCO3 added: 4.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5429e-01 -XStrontianite: 8.4571e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5607e-01 +XStrontianite: 8.4393e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6191,10 +6192,10 @@ Simulation number: 4 Reaction step number: 450 SrCO3 added: 4.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5392e-01 -XStrontianite: 8.4608e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5570e-01 +XStrontianite: 8.4430e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6204,10 +6205,10 @@ Simulation number: 4 Reaction step number: 451 SrCO3 added: 4.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5355e-01 -XStrontianite: 8.4645e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5532e-01 +XStrontianite: 8.4468e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6217,10 +6218,10 @@ Simulation number: 4 Reaction step number: 452 SrCO3 added: 4.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5318e-01 -XStrontianite: 8.4682e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5495e-01 +XStrontianite: 8.4505e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6230,10 +6231,10 @@ Simulation number: 4 Reaction step number: 453 SrCO3 added: 4.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5281e-01 -XStrontianite: 8.4719e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5457e-01 +XStrontianite: 8.4543e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6243,10 +6244,10 @@ Simulation number: 4 Reaction step number: 454 SrCO3 added: 4.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5245e-01 -XStrontianite: 8.4755e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5420e-01 +XStrontianite: 8.4580e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6256,10 +6257,10 @@ Simulation number: 4 Reaction step number: 455 SrCO3 added: 4.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5209e-01 -XStrontianite: 8.4791e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5383e-01 +XStrontianite: 8.4617e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6269,10 +6270,10 @@ Simulation number: 4 Reaction step number: 456 SrCO3 added: 4.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5172e-01 -XStrontianite: 8.4828e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5347e-01 +XStrontianite: 8.4653e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6282,10 +6283,10 @@ Simulation number: 4 Reaction step number: 457 SrCO3 added: 4.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5136e-01 -XStrontianite: 8.4864e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5310e-01 +XStrontianite: 8.4690e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6295,10 +6296,10 @@ Simulation number: 4 Reaction step number: 458 SrCO3 added: 4.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5101e-01 -XStrontianite: 8.4899e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5274e-01 +XStrontianite: 8.4726e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6308,10 +6309,10 @@ Simulation number: 4 Reaction step number: 459 SrCO3 added: 4.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5065e-01 -XStrontianite: 8.4935e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5237e-01 +XStrontianite: 8.4763e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6321,10 +6322,10 @@ Simulation number: 4 Reaction step number: 460 SrCO3 added: 4.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5030e-01 -XStrontianite: 8.4970e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5201e-01 +XStrontianite: 8.4799e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6334,10 +6335,10 @@ Simulation number: 4 Reaction step number: 461 SrCO3 added: 4.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4994e-01 -XStrontianite: 8.5006e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5166e-01 +XStrontianite: 8.4834e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6347,10 +6348,10 @@ Simulation number: 4 Reaction step number: 462 SrCO3 added: 4.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4959e-01 -XStrontianite: 8.5041e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5130e-01 +XStrontianite: 8.4870e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6360,10 +6361,10 @@ Simulation number: 4 Reaction step number: 463 SrCO3 added: 4.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4924e-01 -XStrontianite: 8.5076e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5094e-01 +XStrontianite: 8.4906e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6373,10 +6374,10 @@ Simulation number: 4 Reaction step number: 464 SrCO3 added: 4.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4889e-01 -XStrontianite: 8.5111e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5059e-01 +XStrontianite: 8.4941e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6386,10 +6387,10 @@ Simulation number: 4 Reaction step number: 465 SrCO3 added: 4.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4855e-01 -XStrontianite: 8.5145e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.5024e-01 +XStrontianite: 8.4976e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6399,10 +6400,10 @@ Simulation number: 4 Reaction step number: 466 SrCO3 added: 4.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4820e-01 -XStrontianite: 8.5180e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4989e-01 +XStrontianite: 8.5011e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6412,10 +6413,10 @@ Simulation number: 4 Reaction step number: 467 SrCO3 added: 4.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4786e-01 -XStrontianite: 8.5214e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4954e-01 +XStrontianite: 8.5046e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6425,10 +6426,10 @@ Simulation number: 4 Reaction step number: 468 SrCO3 added: 4.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4752e-01 -XStrontianite: 8.5248e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4919e-01 +XStrontianite: 8.5081e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6438,10 +6439,10 @@ Simulation number: 4 Reaction step number: 469 SrCO3 added: 4.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4718e-01 -XStrontianite: 8.5282e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4885e-01 +XStrontianite: 8.5115e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6451,10 +6452,10 @@ Simulation number: 4 Reaction step number: 470 SrCO3 added: 4.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4684e-01 -XStrontianite: 8.5316e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4850e-01 +XStrontianite: 8.5150e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6464,10 +6465,10 @@ Simulation number: 4 Reaction step number: 471 SrCO3 added: 4.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4650e-01 -XStrontianite: 8.5350e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4816e-01 +XStrontianite: 8.5184e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6477,10 +6478,10 @@ Simulation number: 4 Reaction step number: 472 SrCO3 added: 4.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4617e-01 -XStrontianite: 8.5383e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4782e-01 +XStrontianite: 8.5218e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6490,10 +6491,10 @@ Simulation number: 4 Reaction step number: 473 SrCO3 added: 4.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4584e-01 -XStrontianite: 8.5416e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4748e-01 +XStrontianite: 8.5252e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6503,10 +6504,10 @@ Simulation number: 4 Reaction step number: 474 SrCO3 added: 4.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4550e-01 -XStrontianite: 8.5450e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4714e-01 +XStrontianite: 8.5286e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6516,10 +6517,10 @@ Simulation number: 4 Reaction step number: 475 SrCO3 added: 4.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4517e-01 -XStrontianite: 8.5483e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4681e-01 +XStrontianite: 8.5319e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6529,10 +6530,10 @@ Simulation number: 4 Reaction step number: 476 SrCO3 added: 4.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4484e-01 -XStrontianite: 8.5516e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4647e-01 +XStrontianite: 8.5353e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6542,10 +6543,10 @@ Simulation number: 4 Reaction step number: 477 SrCO3 added: 4.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4452e-01 -XStrontianite: 8.5548e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4614e-01 +XStrontianite: 8.5386e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6555,10 +6556,10 @@ Simulation number: 4 Reaction step number: 478 SrCO3 added: 4.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4419e-01 -XStrontianite: 8.5581e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4581e-01 +XStrontianite: 8.5419e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6568,10 +6569,10 @@ Simulation number: 4 Reaction step number: 479 SrCO3 added: 4.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4386e-01 -XStrontianite: 8.5614e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4548e-01 +XStrontianite: 8.5452e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6581,10 +6582,10 @@ Simulation number: 4 Reaction step number: 480 SrCO3 added: 4.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4354e-01 -XStrontianite: 8.5646e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4515e-01 +XStrontianite: 8.5485e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6594,10 +6595,10 @@ Simulation number: 4 Reaction step number: 481 SrCO3 added: 4.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4322e-01 -XStrontianite: 8.5678e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4482e-01 +XStrontianite: 8.5518e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6607,10 +6608,10 @@ Simulation number: 4 Reaction step number: 482 SrCO3 added: 4.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4290e-01 -XStrontianite: 8.5710e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4450e-01 +XStrontianite: 8.5550e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6620,10 +6621,10 @@ Simulation number: 4 Reaction step number: 483 SrCO3 added: 4.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4258e-01 -XStrontianite: 8.5742e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4417e-01 +XStrontianite: 8.5583e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6633,10 +6634,10 @@ Simulation number: 4 Reaction step number: 484 SrCO3 added: 4.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4226e-01 -XStrontianite: 8.5774e-01 -XCa: 9.0898e-01 -XSr: 9.1023e-02 +XAragonite: 1.4385e-01 +XStrontianite: 8.5615e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6646,10 +6647,10 @@ Simulation number: 4 Reaction step number: 485 SrCO3 added: 4.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4211e-01 -XStrontianite: 8.5789e-01 -XCa: 9.0896e-01 -XSr: 9.1042e-02 +XAragonite: 1.4353e-01 +XStrontianite: 8.5647e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6658,11 +6659,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 486 SrCO3 added: 4.8600e-03 -Log Sigma pi: -8.2976e+00 -XAragonite: 1.4207e-01 -XStrontianite: 8.5793e-01 -XCa: 9.0893e-01 -XSr: 9.1074e-02 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4321e-01 +XStrontianite: 8.5679e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6671,11 +6672,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 487 SrCO3 added: 4.8700e-03 -Log Sigma pi: -8.2977e+00 -XAragonite: 1.4203e-01 -XStrontianite: 8.5797e-01 -XCa: 9.0889e-01 -XSr: 9.1106e-02 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4289e-01 +XStrontianite: 8.5711e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6684,11 +6685,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 488 SrCO3 added: 4.8800e-03 -Log Sigma pi: -8.2978e+00 -XAragonite: 1.4198e-01 -XStrontianite: 8.5802e-01 -XCa: 9.0886e-01 -XSr: 9.1138e-02 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4257e-01 +XStrontianite: 8.5743e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6697,11 +6698,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 489 SrCO3 added: 4.8900e-03 -Log Sigma pi: -8.2980e+00 -XAragonite: 1.4194e-01 -XStrontianite: 8.5806e-01 -XCa: 9.0883e-01 -XSr: 9.1170e-02 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4226e-01 +XStrontianite: 8.5774e-01 +XCa: 9.0147e-01 +XSr: 9.8526e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6710,11 +6711,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 490 SrCO3 added: 4.9000e-03 -Log Sigma pi: -8.2981e+00 -XAragonite: 1.4190e-01 -XStrontianite: 8.5810e-01 -XCa: 9.0880e-01 -XSr: 9.1202e-02 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4211e-01 +XStrontianite: 8.5789e-01 +XCa: 9.0145e-01 +XSr: 9.8548e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6723,11 +6724,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 491 SrCO3 added: 4.9100e-03 -Log Sigma pi: -8.2982e+00 -XAragonite: 1.4186e-01 -XStrontianite: 8.5814e-01 -XCa: 9.0877e-01 -XSr: 9.1234e-02 +Log Sigma pi: -8.2976e+00 +XAragonite: 1.4206e-01 +XStrontianite: 8.5794e-01 +XCa: 9.0142e-01 +XSr: 9.8584e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6736,11 +6737,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 492 SrCO3 added: 4.9200e-03 -Log Sigma pi: -8.2983e+00 -XAragonite: 1.4181e-01 -XStrontianite: 8.5819e-01 -XCa: 9.0873e-01 -XSr: 9.1266e-02 +Log Sigma pi: -8.2977e+00 +XAragonite: 1.4202e-01 +XStrontianite: 8.5798e-01 +XCa: 9.0138e-01 +XSr: 9.8620e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6749,11 +6750,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 493 SrCO3 added: 4.9300e-03 -Log Sigma pi: -8.2985e+00 -XAragonite: 1.4177e-01 -XStrontianite: 8.5823e-01 -XCa: 9.0870e-01 -XSr: 9.1298e-02 +Log Sigma pi: -8.2979e+00 +XAragonite: 1.4197e-01 +XStrontianite: 8.5803e-01 +XCa: 9.0134e-01 +XSr: 9.8656e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6762,11 +6763,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 494 SrCO3 added: 4.9400e-03 -Log Sigma pi: -8.2986e+00 -XAragonite: 1.4173e-01 -XStrontianite: 8.5827e-01 -XCa: 9.0867e-01 -XSr: 9.1330e-02 +Log Sigma pi: -8.2980e+00 +XAragonite: 1.4193e-01 +XStrontianite: 8.5807e-01 +XCa: 9.0131e-01 +XSr: 9.8692e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6775,11 +6776,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 495 SrCO3 added: 4.9500e-03 -Log Sigma pi: -8.2987e+00 -XAragonite: 1.4169e-01 -XStrontianite: 8.5831e-01 -XCa: 9.0864e-01 -XSr: 9.1362e-02 +Log Sigma pi: -8.2981e+00 +XAragonite: 1.4188e-01 +XStrontianite: 8.5812e-01 +XCa: 9.0127e-01 +XSr: 9.8728e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6788,11 +6789,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 496 SrCO3 added: 4.9600e-03 -Log Sigma pi: -8.2989e+00 -XAragonite: 1.4165e-01 -XStrontianite: 8.5835e-01 -XCa: 9.0861e-01 -XSr: 9.1394e-02 +Log Sigma pi: -8.2983e+00 +XAragonite: 1.4184e-01 +XStrontianite: 8.5816e-01 +XCa: 9.0124e-01 +XSr: 9.8764e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6801,11 +6802,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 497 SrCO3 added: 4.9700e-03 -Log Sigma pi: -8.2990e+00 -XAragonite: 1.4160e-01 -XStrontianite: 8.5840e-01 -XCa: 9.0857e-01 -XSr: 9.1426e-02 +Log Sigma pi: -8.2984e+00 +XAragonite: 1.4179e-01 +XStrontianite: 8.5821e-01 +XCa: 9.0120e-01 +XSr: 9.8800e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6814,11 +6815,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 498 SrCO3 added: 4.9800e-03 -Log Sigma pi: -8.2991e+00 -XAragonite: 1.4156e-01 -XStrontianite: 8.5844e-01 -XCa: 9.0854e-01 -XSr: 9.1458e-02 +Log Sigma pi: -8.2985e+00 +XAragonite: 1.4175e-01 +XStrontianite: 8.5825e-01 +XCa: 9.0116e-01 +XSr: 9.8836e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6827,11 +6828,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 499 SrCO3 added: 4.9900e-03 -Log Sigma pi: -8.2992e+00 -XAragonite: 1.4152e-01 -XStrontianite: 8.5848e-01 -XCa: 9.0851e-01 -XSr: 9.1490e-02 +Log Sigma pi: -8.2987e+00 +XAragonite: 1.4170e-01 +XStrontianite: 8.5830e-01 +XCa: 9.0113e-01 +XSr: 9.8872e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6840,11 +6841,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 500 SrCO3 added: 5.0000e-03 -Log Sigma pi: -8.2994e+00 -XAragonite: 1.4148e-01 -XStrontianite: 8.5852e-01 -XCa: 9.0848e-01 -XSr: 9.1522e-02 +Log Sigma pi: -8.2988e+00 +XAragonite: 1.4166e-01 +XStrontianite: 8.5834e-01 +XCa: 9.0109e-01 +XSr: 9.8908e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6859,11 +6860,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 1 SrCO3 added: 5.0000e-03 -Log Sigma pi: -8.2994e+00 -XAragonite: 1.4148e-01 -XStrontianite: 8.5852e-01 -XCa: 9.0848e-01 -XSr: 9.1522e-02 +Log Sigma pi: -8.2988e+00 +XAragonite: 1.4166e-01 +XStrontianite: 8.5834e-01 +XCa: 9.0109e-01 +XSr: 9.8908e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6872,11 +6873,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 2 SrCO3 added: 1.0000e-02 -Log Sigma pi: -8.3561e+00 -XAragonite: 1.2425e-01 -XStrontianite: 8.7575e-01 -XCa: 8.9342e-01 -XSr: 1.0658e-01 +Log Sigma pi: -8.3590e+00 +XAragonite: 1.2345e-01 +XStrontianite: 8.7655e-01 +XCa: 8.8423e-01 +XSr: 1.1577e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6885,11 +6886,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 3 SrCO3 added: 1.5000e-02 -Log Sigma pi: -8.4019e+00 -XAragonite: 1.1192e-01 -XStrontianite: 8.8808e-01 -XCa: 8.7973e-01 -XSr: 1.2027e-01 +Log Sigma pi: -8.4069e+00 +XAragonite: 1.1064e-01 +XStrontianite: 8.8936e-01 +XCa: 8.6904e-01 +XSr: 1.3096e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6898,22 +6899,9 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 4 SrCO3 added: 2.0000e-02 -Log Sigma pi: -8.4405e+00 -XAragonite: 1.0242e-01 -XStrontianite: 8.9758e-01 -XCa: 8.6700e-01 -XSr: 1.3300e-01 -Misc 1: 4.8032e-03 -Misc 2: 8.5786e-01 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 5 -SrCO3 added: 2.5000e-02 -Log Sigma pi: -8.4739e+00 -XAragonite: 9.4788e-02 -XStrontianite: 9.0521e-01 +Log Sigma pi: -8.4471e+00 +XAragonite: 1.0088e-01 +XStrontianite: 8.9912e-01 XCa: 8.5501e-01 XSr: 1.4499e-01 Misc 1: 4.8032e-03 @@ -6921,14 +6909,27 @@ Misc 2: 8.5786e-01 ----------------------------------User print----------------------------------- +Simulation number: 5 +Reaction step number: 5 +SrCO3 added: 2.5000e-02 +Log Sigma pi: -8.4816e+00 +XAragonite: 9.3095e-02 +XStrontianite: 9.0690e-01 +XCa: 8.4188e-01 +XSr: 1.5812e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + Simulation number: 5 Reaction step number: 6 SrCO3 added: 3.0000e-02 -Log Sigma pi: -8.5033e+00 -XAragonite: 8.8454e-02 -XStrontianite: 9.1155e-01 -XCa: 8.4365e-01 -XSr: 1.5635e-01 +Log Sigma pi: -8.5119e+00 +XAragonite: 8.6674e-02 +XStrontianite: 9.1333e-01 +XCa: 8.2947e-01 +XSr: 1.7053e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6937,11 +6938,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 7 SrCO3 added: 3.5000e-02 -Log Sigma pi: -8.5296e+00 -XAragonite: 8.3084e-02 -XStrontianite: 9.1692e-01 -XCa: 8.3281e-01 -XSr: 1.6719e-01 +Log Sigma pi: -8.5389e+00 +XAragonite: 8.1255e-02 +XStrontianite: 9.1874e-01 +XCa: 8.1770e-01 +XSr: 1.8230e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6950,11 +6951,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 8 SrCO3 added: 4.0000e-02 -Log Sigma pi: -8.5534e+00 -XAragonite: 7.8452e-02 -XStrontianite: 9.2155e-01 -XCa: 8.2242e-01 -XSr: 1.7758e-01 +Log Sigma pi: -8.5632e+00 +XAragonite: 7.6600e-02 +XStrontianite: 9.2340e-01 +XCa: 8.0646e-01 +XSr: 1.9354e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6963,11 +6964,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 9 SrCO3 added: 4.5000e-02 -Log Sigma pi: -8.5751e+00 -XAragonite: 7.4402e-02 -XStrontianite: 9.2560e-01 -XCa: 8.1245e-01 -XSr: 1.8755e-01 +Log Sigma pi: -8.5853e+00 +XAragonite: 7.2542e-02 +XStrontianite: 9.2746e-01 +XCa: 7.9570e-01 +XSr: 2.0430e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6976,11 +6977,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 10 SrCO3 added: 5.0000e-02 -Log Sigma pi: -8.5949e+00 -XAragonite: 7.0821e-02 -XStrontianite: 9.2918e-01 -XCa: 8.0284e-01 -XSr: 1.9716e-01 +Log Sigma pi: -8.6055e+00 +XAragonite: 6.8965e-02 +XStrontianite: 9.3104e-01 +XCa: 7.8538e-01 +XSr: 2.1462e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6989,11 +6990,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 11 SrCO3 added: 5.5000e-02 -Log Sigma pi: -8.6133e+00 -XAragonite: 6.7625e-02 -XStrontianite: 9.3237e-01 -XCa: 7.9357e-01 -XSr: 2.0643e-01 +Log Sigma pi: -8.6242e+00 +XAragonite: 6.5780e-02 +XStrontianite: 9.3422e-01 +XCa: 7.7545e-01 +XSr: 2.2455e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7002,11 +7003,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 12 SrCO3 added: 6.0000e-02 -Log Sigma pi: -8.6303e+00 -XAragonite: 6.4751e-02 -XStrontianite: 9.3525e-01 -XCa: 7.8460e-01 -XSr: 2.1540e-01 +Log Sigma pi: -8.6414e+00 +XAragonite: 6.2922e-02 +XStrontianite: 9.3708e-01 +XCa: 7.6587e-01 +XSr: 2.3413e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7015,11 +7016,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 13 SrCO3 added: 6.5000e-02 -Log Sigma pi: -8.6462e+00 -XAragonite: 6.2147e-02 -XStrontianite: 9.3785e-01 -XCa: 7.7593e-01 -XSr: 2.2407e-01 +Log Sigma pi: -8.6575e+00 +XAragonite: 6.0338e-02 +XStrontianite: 9.3966e-01 +XCa: 7.5663e-01 +XSr: 2.4337e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7028,11 +7029,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 14 SrCO3 added: 7.0000e-02 -Log Sigma pi: -8.6610e+00 -XAragonite: 5.9776e-02 -XStrontianite: 9.4022e-01 -XCa: 7.6751e-01 -XSr: 2.3249e-01 +Log Sigma pi: -8.6725e+00 +XAragonite: 5.7989e-02 +XStrontianite: 9.4201e-01 +XCa: 7.4769e-01 +XSr: 2.5231e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7041,11 +7042,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 15 SrCO3 added: 7.5000e-02 -Log Sigma pi: -8.6750e+00 -XAragonite: 5.7604e-02 -XStrontianite: 9.4240e-01 -XCa: 7.5935e-01 -XSr: 2.4065e-01 +Log Sigma pi: -8.6866e+00 +XAragonite: 5.5841e-02 +XStrontianite: 9.4416e-01 +XCa: 7.3903e-01 +XSr: 2.6097e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7054,11 +7055,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 16 SrCO3 added: 8.0000e-02 -Log Sigma pi: -8.6881e+00 -XAragonite: 5.5606e-02 -XStrontianite: 9.4439e-01 -XCa: 7.5142e-01 -XSr: 2.4858e-01 +Log Sigma pi: -8.6998e+00 +XAragonite: 5.3868e-02 +XStrontianite: 9.4613e-01 +XCa: 7.3065e-01 +XSr: 2.6935e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7067,11 +7068,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 17 SrCO3 added: 8.5000e-02 -Log Sigma pi: -8.7005e+00 -XAragonite: 5.3761e-02 -XStrontianite: 9.4624e-01 -XCa: 7.4370e-01 -XSr: 2.5630e-01 +Log Sigma pi: -8.7122e+00 +XAragonite: 5.2047e-02 +XStrontianite: 9.4795e-01 +XCa: 7.2251e-01 +XSr: 2.7749e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7080,11 +7081,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 18 SrCO3 added: 9.0000e-02 -Log Sigma pi: -8.7122e+00 -XAragonite: 5.2050e-02 -XStrontianite: 9.4795e-01 -XCa: 7.3619e-01 -XSr: 2.6381e-01 +Log Sigma pi: -8.7240e+00 +XAragonite: 5.0361e-02 +XStrontianite: 9.4964e-01 +XCa: 7.1460e-01 +XSr: 2.8540e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7093,11 +7094,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 19 SrCO3 added: 9.5000e-02 -Log Sigma pi: -8.7234e+00 -XAragonite: 5.0457e-02 -XStrontianite: 9.4954e-01 -XCa: 7.2888e-01 -XSr: 2.7112e-01 +Log Sigma pi: -8.7352e+00 +XAragonite: 4.8794e-02 +XStrontianite: 9.5121e-01 +XCa: 7.0692e-01 +XSr: 2.9308e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7106,11 +7107,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 20 SrCO3 added: 1.0000e-01 -Log Sigma pi: -8.7339e+00 -XAragonite: 4.8972e-02 -XStrontianite: 9.5103e-01 -XCa: 7.2176e-01 -XSr: 2.7824e-01 +Log Sigma pi: -8.7458e+00 +XAragonite: 4.7333e-02 +XStrontianite: 9.5267e-01 +XCa: 6.9945e-01 +XSr: 3.0055e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7125,11 +7126,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 1 SrCO3 added: 1.0000e-01 -Log Sigma pi: -8.7339e+00 -XAragonite: 4.8972e-02 -XStrontianite: 9.5103e-01 -XCa: 7.2176e-01 -XSr: 2.7824e-01 +Log Sigma pi: -8.7458e+00 +XAragonite: 4.7333e-02 +XStrontianite: 9.5267e-01 +XCa: 6.9945e-01 +XSr: 3.0055e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7138,11 +7139,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 2 SrCO3 added: 2.0000e-01 -Log Sigma pi: -8.8751e+00 -XAragonite: 3.1476e-02 -XStrontianite: 9.6852e-01 -XCa: 6.0792e-01 -XSr: 3.9208e-01 +Log Sigma pi: -8.8865e+00 +XAragonite: 3.0238e-02 +XStrontianite: 9.6976e-01 +XCa: 5.8188e-01 +XSr: 4.1812e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7151,11 +7152,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 3 SrCO3 added: 3.0000e-01 -Log Sigma pi: -8.9520e+00 -XAragonite: 2.3569e-02 -XStrontianite: 9.7643e-01 -XCa: 5.2858e-01 -XSr: 4.7142e-01 +Log Sigma pi: -8.9624e+00 +XAragonite: 2.2575e-02 +XStrontianite: 9.7743e-01 +XCa: 5.0176e-01 +XSr: 4.9824e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7164,11 +7165,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 4 SrCO3 added: 4.0000e-01 -Log Sigma pi: -9.0019e+00 -XAragonite: 1.8957e-02 -XStrontianite: 9.8104e-01 -XCa: 4.6899e-01 -XSr: 5.3101e-01 +Log Sigma pi: -9.0114e+00 +XAragonite: 1.8122e-02 +XStrontianite: 9.8188e-01 +XCa: 4.4247e-01 +XSr: 5.5753e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7177,11 +7178,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 5 SrCO3 added: 5.0000e-01 -Log Sigma pi: -9.0375e+00 -XAragonite: 1.5904e-02 -XStrontianite: 9.8410e-01 -XCa: 4.2219e-01 -XSr: 5.7781e-01 +Log Sigma pi: -9.0462e+00 +XAragonite: 1.5184e-02 +XStrontianite: 9.8482e-01 +XCa: 3.9641e-01 +XSr: 6.0359e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7190,11 +7191,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 6 SrCO3 added: 6.0000e-01 -Log Sigma pi: -9.0643e+00 -XAragonite: 1.3723e-02 -XStrontianite: 9.8628e-01 -XCa: 3.8427e-01 -XSr: 6.1573e-01 +Log Sigma pi: -9.0724e+00 +XAragonite: 1.3087e-02 +XStrontianite: 9.8691e-01 +XCa: 3.5942e-01 +XSr: 6.4058e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7203,11 +7204,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 7 SrCO3 added: 7.0000e-01 -Log Sigma pi: -9.0854e+00 -XAragonite: 1.2081e-02 -XStrontianite: 9.8792e-01 -XCa: 3.5284e-01 -XSr: 6.4716e-01 +Log Sigma pi: -9.0929e+00 +XAragonite: 1.1512e-02 +XStrontianite: 9.8849e-01 +XCa: 3.2896e-01 +XSr: 6.7104e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7216,11 +7217,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 8 SrCO3 added: 8.0000e-01 -Log Sigma pi: -9.1024e+00 -XAragonite: 1.0798e-02 -XStrontianite: 9.8920e-01 -XCa: 3.2631e-01 -XSr: 6.7369e-01 +Log Sigma pi: -9.1094e+00 +XAragonite: 1.0282e-02 +XStrontianite: 9.8972e-01 +XCa: 3.0340e-01 +XSr: 6.9660e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7229,11 +7230,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 9 SrCO3 added: 9.0000e-01 -Log Sigma pi: -9.1165e+00 -XAragonite: 9.7659e-03 -XStrontianite: 9.9023e-01 -XCa: 3.0358e-01 -XSr: 6.9642e-01 +Log Sigma pi: -9.1231e+00 +XAragonite: 9.2937e-03 +XStrontianite: 9.9071e-01 +XCa: 2.8162e-01 +XSr: 7.1838e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7242,11 +7243,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 10 SrCO3 added: 1 -Log Sigma pi: -9.1284e+00 -XAragonite: 8.9171e-03 -XStrontianite: 9.9108e-01 -XCa: 2.8389e-01 -XSr: 7.1611e-01 +Log Sigma pi: -9.1345e+00 +XAragonite: 8.4817e-03 +XStrontianite: 9.9152e-01 +XCa: 2.6282e-01 +XSr: 7.3718e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7255,11 +7256,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 11 SrCO3 added: 1.1000e+00 -Log Sigma pi: -9.1385e+00 -XAragonite: 8.2062e-03 -XStrontianite: 9.9179e-01 -XCa: 2.6664e-01 -XSr: 7.3336e-01 +Log Sigma pi: -9.1443e+00 +XAragonite: 7.8020e-03 +XStrontianite: 9.9220e-01 +XCa: 2.4642e-01 +XSr: 7.5358e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7268,11 +7269,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 12 SrCO3 added: 1.2000e+00 -Log Sigma pi: -9.1472e+00 -XAragonite: 7.6017e-03 -XStrontianite: 9.9240e-01 -XCa: 2.5140e-01 -XSr: 7.4860e-01 +Log Sigma pi: -9.1528e+00 +XAragonite: 7.2245e-03 +XStrontianite: 9.9278e-01 +XCa: 2.3197e-01 +XSr: 7.6803e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7281,11 +7282,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 13 SrCO3 added: 1.3000e+00 -Log Sigma pi: -9.1549e+00 -XAragonite: 7.0811e-03 -XStrontianite: 9.9292e-01 -XCa: 2.3784e-01 -XSr: 7.6216e-01 +Log Sigma pi: -9.1601e+00 +XAragonite: 6.7275e-03 +XStrontianite: 9.9327e-01 +XCa: 2.1915e-01 +XSr: 7.8085e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7294,11 +7295,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 14 SrCO3 added: 1.4000e+00 -Log Sigma pi: -9.1616e+00 -XAragonite: 6.6281e-03 -XStrontianite: 9.9337e-01 -XCa: 2.2568e-01 -XSr: 7.7432e-01 +Log Sigma pi: -9.1666e+00 +XAragonite: 6.2951e-03 +XStrontianite: 9.9370e-01 +XCa: 2.0769e-01 +XSr: 7.9231e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7307,11 +7308,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 15 SrCO3 added: 1.5000e+00 -Log Sigma pi: -9.1676e+00 -XAragonite: 6.2301e-03 -XStrontianite: 9.9377e-01 -XCa: 2.1472e-01 -XSr: 7.8528e-01 +Log Sigma pi: -9.1724e+00 +XAragonite: 5.9155e-03 +XStrontianite: 9.9408e-01 +XCa: 1.9738e-01 +XSr: 8.0262e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7320,11 +7321,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 16 SrCO3 added: 1.6000e+00 -Log Sigma pi: -9.1730e+00 -XAragonite: 5.8776e-03 -XStrontianite: 9.9412e-01 -XCa: 2.0479e-01 -XSr: 7.9521e-01 +Log Sigma pi: -9.1775e+00 +XAragonite: 5.5795e-03 +XStrontianite: 9.9442e-01 +XCa: 1.8805e-01 +XSr: 8.1195e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7333,11 +7334,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 17 SrCO3 added: 1.7000e+00 -Log Sigma pi: -9.1778e+00 -XAragonite: 5.5632e-03 -XStrontianite: 9.9444e-01 -XCa: 1.9574e-01 -XSr: 8.0426e-01 +Log Sigma pi: -9.1822e+00 +XAragonite: 5.2798e-03 +XStrontianite: 9.9472e-01 +XCa: 1.7958e-01 +XSr: 8.2042e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7346,11 +7347,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 18 SrCO3 added: 1.8000e+00 -Log Sigma pi: -9.1822e+00 -XAragonite: 5.2810e-03 -XStrontianite: 9.9472e-01 -XCa: 1.8747e-01 -XSr: 8.1253e-01 +Log Sigma pi: -9.1864e+00 +XAragonite: 5.0109e-03 +XStrontianite: 9.9499e-01 +XCa: 1.7184e-01 +XSr: 8.2816e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7359,11 +7360,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 19 SrCO3 added: 1.9000e+00 -Log Sigma pi: -9.1861e+00 -XAragonite: 5.0263e-03 -XStrontianite: 9.9497e-01 -XCa: 1.7987e-01 -XSr: 8.2013e-01 +Log Sigma pi: -9.1902e+00 +XAragonite: 4.7683e-03 +XStrontianite: 9.9523e-01 +XCa: 1.6475e-01 +XSr: 8.3525e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7372,11 +7373,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 20 SrCO3 added: 2 -Log Sigma pi: -9.1898e+00 -XAragonite: 4.7951e-03 -XStrontianite: 9.9520e-01 -XCa: 1.7287e-01 -XSr: 8.2713e-01 +Log Sigma pi: -9.1937e+00 +XAragonite: 4.5482e-03 +XStrontianite: 9.9545e-01 +XCa: 1.5822e-01 +XSr: 8.4178e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7385,11 +7386,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 21 SrCO3 added: 2.1000e+00 -Log Sigma pi: -9.1931e+00 -XAragonite: 4.5844e-03 -XStrontianite: 9.9542e-01 -XCa: 1.6640e-01 -XSr: 8.3360e-01 +Log Sigma pi: -9.1969e+00 +XAragonite: 4.3477e-03 +XStrontianite: 9.9565e-01 +XCa: 1.5219e-01 +XSr: 8.4781e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7398,11 +7399,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 22 SrCO3 added: 2.2000e+00 -Log Sigma pi: -9.1962e+00 -XAragonite: 4.3916e-03 -XStrontianite: 9.9561e-01 -XCa: 1.6040e-01 -XSr: 8.3960e-01 +Log Sigma pi: -9.1998e+00 +XAragonite: 4.1641e-03 +XStrontianite: 9.9584e-01 +XCa: 1.4661e-01 +XSr: 8.5339e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7411,11 +7412,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 23 SrCO3 added: 2.3000e+00 -Log Sigma pi: -9.1990e+00 -XAragonite: 4.2144e-03 -XStrontianite: 9.9579e-01 -XCa: 1.5481e-01 -XSr: 8.4519e-01 +Log Sigma pi: -9.2025e+00 +XAragonite: 3.9956e-03 +XStrontianite: 9.9600e-01 +XCa: 1.4143e-01 +XSr: 8.5857e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7424,11 +7425,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 24 SrCO3 added: 2.4000e+00 -Log Sigma pi: -9.2016e+00 -XAragonite: 4.0510e-03 -XStrontianite: 9.9595e-01 -XCa: 1.4961e-01 -XSr: 8.5039e-01 +Log Sigma pi: -9.2050e+00 +XAragonite: 3.8402e-03 +XStrontianite: 9.9616e-01 +XCa: 1.3660e-01 +XSr: 8.6340e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7437,11 +7438,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 25 SrCO3 added: 2.5000e+00 -Log Sigma pi: -9.2040e+00 -XAragonite: 3.8999e-03 -XStrontianite: 9.9610e-01 -XCa: 1.4475e-01 -XSr: 8.5525e-01 +Log Sigma pi: -9.2073e+00 +XAragonite: 3.6964e-03 +XStrontianite: 9.9630e-01 +XCa: 1.3209e-01 +XSr: 8.6791e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7450,11 +7451,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 26 SrCO3 added: 2.6000e+00 -Log Sigma pi: -9.2063e+00 -XAragonite: 3.7597e-03 -XStrontianite: 9.9624e-01 -XCa: 1.4019e-01 -XSr: 8.5981e-01 +Log Sigma pi: -9.2095e+00 +XAragonite: 3.5631e-03 +XStrontianite: 9.9644e-01 +XCa: 1.2787e-01 +XSr: 8.7213e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7463,11 +7464,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 27 SrCO3 added: 2.7000e+00 -Log Sigma pi: -9.2084e+00 -XAragonite: 3.6292e-03 -XStrontianite: 9.9637e-01 -XCa: 1.3591e-01 -XSr: 8.6409e-01 +Log Sigma pi: -9.2115e+00 +XAragonite: 3.4392e-03 +XStrontianite: 9.9656e-01 +XCa: 1.2391e-01 +XSr: 8.7609e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7476,11 +7477,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 28 SrCO3 added: 2.8000e+00 -Log Sigma pi: -9.2104e+00 -XAragonite: 3.5076e-03 -XStrontianite: 9.9649e-01 -XCa: 1.3189e-01 -XSr: 8.6811e-01 +Log Sigma pi: -9.2134e+00 +XAragonite: 3.3235e-03 +XStrontianite: 9.9668e-01 +XCa: 1.2020e-01 +XSr: 8.7980e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7489,11 +7490,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 29 SrCO3 added: 2.9000e+00 -Log Sigma pi: -9.2123e+00 -XAragonite: 3.3939e-03 -XStrontianite: 9.9661e-01 -XCa: 1.2810e-01 -XSr: 8.7190e-01 +Log Sigma pi: -9.2152e+00 +XAragonite: 3.2155e-03 +XStrontianite: 9.9678e-01 +XCa: 1.1670e-01 +XSr: 8.8330e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7502,11 +7503,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 30 SrCO3 added: 3 -Log Sigma pi: -9.2140e+00 -XAragonite: 3.2873e-03 -XStrontianite: 9.9671e-01 -XCa: 1.2452e-01 -XSr: 8.7548e-01 +Log Sigma pi: -9.2169e+00 +XAragonite: 3.1142e-03 +XStrontianite: 9.9689e-01 +XCa: 1.1339e-01 +XSr: 8.8661e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7515,11 +7516,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 31 SrCO3 added: 3.1000e+00 -Log Sigma pi: -9.2157e+00 -XAragonite: 3.1873e-03 -XStrontianite: 9.9681e-01 -XCa: 1.2114e-01 -XSr: 8.7886e-01 +Log Sigma pi: -9.2185e+00 +XAragonite: 3.0192e-03 +XStrontianite: 9.9698e-01 +XCa: 1.1027e-01 +XSr: 8.8973e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7528,11 +7529,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 32 SrCO3 added: 3.2000e+00 -Log Sigma pi: -9.2172e+00 -XAragonite: 3.0931e-03 -XStrontianite: 9.9691e-01 -XCa: 1.1794e-01 -XSr: 8.8206e-01 +Log Sigma pi: -9.2199e+00 +XAragonite: 2.9298e-03 +XStrontianite: 9.9707e-01 +XCa: 1.0732e-01 +XSr: 8.9268e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7541,11 +7542,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 33 SrCO3 added: 3.3000e+00 -Log Sigma pi: -9.2187e+00 -XAragonite: 3.0044e-03 -XStrontianite: 9.9700e-01 -XCa: 1.1490e-01 -XSr: 8.8510e-01 +Log Sigma pi: -9.2213e+00 +XAragonite: 2.8456e-03 +XStrontianite: 9.9715e-01 +XCa: 1.0453e-01 +XSr: 8.9547e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7554,11 +7555,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 34 SrCO3 added: 3.4000e+00 -Log Sigma pi: -9.2201e+00 -XAragonite: 2.9207e-03 -XStrontianite: 9.9708e-01 -XCa: 1.1202e-01 -XSr: 8.8798e-01 +Log Sigma pi: -9.2227e+00 +XAragonite: 2.7661e-03 +XStrontianite: 9.9723e-01 +XCa: 1.0187e-01 +XSr: 8.9813e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7567,11 +7568,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 35 SrCO3 added: 3.5000e+00 -Log Sigma pi: -9.2214e+00 -XAragonite: 2.8415e-03 -XStrontianite: 9.9716e-01 -XCa: 1.0927e-01 -XSr: 8.9073e-01 +Log Sigma pi: -9.2239e+00 +XAragonite: 2.6909e-03 +XStrontianite: 9.9731e-01 +XCa: 9.9347e-02 +XSr: 9.0065e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7580,11 +7581,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 36 SrCO3 added: 3.6000e+00 -Log Sigma pi: -9.2227e+00 -XAragonite: 2.7665e-03 -XStrontianite: 9.9723e-01 -XCa: 1.0666e-01 -XSr: 8.9334e-01 +Log Sigma pi: -9.2251e+00 +XAragonite: 2.6197e-03 +XStrontianite: 9.9738e-01 +XCa: 9.6947e-02 +XSr: 9.0305e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7593,11 +7594,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 37 SrCO3 added: 3.7000e+00 -Log Sigma pi: -9.2239e+00 -XAragonite: 2.6954e-03 -XStrontianite: 9.9730e-01 -XCa: 1.0417e-01 -XSr: 8.9583e-01 +Log Sigma pi: -9.2263e+00 +XAragonite: 2.5522e-03 +XStrontianite: 9.9745e-01 +XCa: 9.4659e-02 +XSr: 9.0534e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7606,11 +7607,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 38 SrCO3 added: 3.8000e+00 -Log Sigma pi: -9.2250e+00 -XAragonite: 2.6278e-03 -XStrontianite: 9.9737e-01 -XCa: 1.0180e-01 -XSr: 8.9820e-01 +Log Sigma pi: -9.2273e+00 +XAragonite: 2.4881e-03 +XStrontianite: 9.9751e-01 +XCa: 9.2478e-02 +XSr: 9.0752e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7619,11 +7620,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 39 SrCO3 added: 3.9000e+00 -Log Sigma pi: -9.2261e+00 -XAragonite: 2.5636e-03 -XStrontianite: 9.9744e-01 -XCa: 9.9529e-02 -XSr: 9.0047e-01 +Log Sigma pi: -9.2284e+00 +XAragonite: 2.4271e-03 +XStrontianite: 9.9757e-01 +XCa: 9.0395e-02 +XSr: 9.0961e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7632,11 +7633,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 40 SrCO3 added: 4 -Log Sigma pi: -9.2271e+00 -XAragonite: 2.5024e-03 -XStrontianite: 9.9750e-01 -XCa: 9.7359e-02 -XSr: 9.0264e-01 +Log Sigma pi: -9.2294e+00 +XAragonite: 2.3690e-03 +XStrontianite: 9.9763e-01 +XCa: 8.8404e-02 +XSr: 9.1160e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7645,11 +7646,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 41 SrCO3 added: 4.1000e+00 -Log Sigma pi: -9.2281e+00 -XAragonite: 2.4441e-03 -XStrontianite: 9.9756e-01 -XCa: 9.5282e-02 -XSr: 9.0472e-01 +Log Sigma pi: -9.2303e+00 +XAragonite: 2.3137e-03 +XStrontianite: 9.9769e-01 +XCa: 8.6499e-02 +XSr: 9.1350e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7658,11 +7659,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 42 SrCO3 added: 4.2000e+00 -Log Sigma pi: -9.2290e+00 -XAragonite: 2.3884e-03 -XStrontianite: 9.9761e-01 -XCa: 9.3292e-02 -XSr: 9.0671e-01 +Log Sigma pi: -9.2312e+00 +XAragonite: 2.2609e-03 +XStrontianite: 9.9774e-01 +XCa: 8.4674e-02 +XSr: 9.1533e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7671,11 +7672,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 43 SrCO3 added: 4.3000e+00 -Log Sigma pi: -9.2299e+00 -XAragonite: 2.3353e-03 -XStrontianite: 9.9766e-01 -XCa: 9.1384e-02 -XSr: 9.0862e-01 +Log Sigma pi: -9.2320e+00 +XAragonite: 2.2105e-03 +XStrontianite: 9.9779e-01 +XCa: 8.2925e-02 +XSr: 9.1707e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7684,11 +7685,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 44 SrCO3 added: 4.4000e+00 -Log Sigma pi: -9.2308e+00 -XAragonite: 2.2844e-03 -XStrontianite: 9.9772e-01 -XCa: 8.9552e-02 -XSr: 9.1045e-01 +Log Sigma pi: -9.2329e+00 +XAragonite: 2.1623e-03 +XStrontianite: 9.9784e-01 +XCa: 8.1247e-02 +XSr: 9.1875e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7697,11 +7698,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 45 SrCO3 added: 4.5000e+00 -Log Sigma pi: -9.2316e+00 -XAragonite: 2.2358e-03 -XStrontianite: 9.9776e-01 -XCa: 8.7792e-02 -XSr: 9.1221e-01 +Log Sigma pi: -9.2337e+00 +XAragonite: 2.1161e-03 +XStrontianite: 9.9788e-01 +XCa: 7.9636e-02 +XSr: 9.2036e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7710,11 +7711,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 46 SrCO3 added: 4.6000e+00 -Log Sigma pi: -9.2324e+00 -XAragonite: 2.1891e-03 -XStrontianite: 9.9781e-01 -XCa: 8.6101e-02 -XSr: 9.1390e-01 +Log Sigma pi: -9.2344e+00 +XAragonite: 2.0719e-03 +XStrontianite: 9.9793e-01 +XCa: 7.8087e-02 +XSr: 9.2191e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7723,11 +7724,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 47 SrCO3 added: 4.7000e+00 -Log Sigma pi: -9.2332e+00 -XAragonite: 2.1444e-03 -XStrontianite: 9.9786e-01 -XCa: 8.4473e-02 -XSr: 9.1553e-01 +Log Sigma pi: -9.2351e+00 +XAragonite: 2.0294e-03 +XStrontianite: 9.9797e-01 +XCa: 7.6598e-02 +XSr: 9.2340e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7736,11 +7737,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 48 SrCO3 added: 4.8000e+00 -Log Sigma pi: -9.2339e+00 -XAragonite: 2.1014e-03 -XStrontianite: 9.9790e-01 -XCa: 8.2906e-02 -XSr: 9.1709e-01 +Log Sigma pi: -9.2358e+00 +XAragonite: 1.9887e-03 +XStrontianite: 9.9801e-01 +XCa: 7.5164e-02 +XSr: 9.2484e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7749,11 +7750,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 49 SrCO3 added: 4.9000e+00 -Log Sigma pi: -9.2346e+00 -XAragonite: 2.0602e-03 -XStrontianite: 9.9794e-01 -XCa: 8.1396e-02 -XSr: 9.1860e-01 +Log Sigma pi: -9.2365e+00 +XAragonite: 1.9496e-03 +XStrontianite: 9.9805e-01 +XCa: 7.3784e-02 +XSr: 9.2622e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7762,11 +7763,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 50 SrCO3 added: 5 -Log Sigma pi: -9.2353e+00 -XAragonite: 2.0205e-03 -XStrontianite: 9.9798e-01 -XCa: 7.9940e-02 -XSr: 9.2006e-01 +Log Sigma pi: -9.2371e+00 +XAragonite: 1.9120e-03 +XStrontianite: 9.9809e-01 +XCa: 7.2453e-02 +XSr: 9.2755e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7775,11 +7776,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 51 SrCO3 added: 5.1000e+00 -Log Sigma pi: -9.2359e+00 -XAragonite: 1.9824e-03 -XStrontianite: 9.9802e-01 -XCa: 7.8535e-02 -XSr: 9.2146e-01 +Log Sigma pi: -9.2378e+00 +XAragonite: 1.8758e-03 +XStrontianite: 9.9812e-01 +XCa: 7.1169e-02 +XSr: 9.2883e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7788,11 +7789,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 52 SrCO3 added: 5.2000e+00 -Log Sigma pi: -9.2366e+00 -XAragonite: 1.9456e-03 -XStrontianite: 9.9805e-01 -XCa: 7.7179e-02 -XSr: 9.2282e-01 +Log Sigma pi: -9.2384e+00 +XAragonite: 1.8410e-03 +XStrontianite: 9.9816e-01 +XCa: 6.9930e-02 +XSr: 9.3007e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7801,11 +7802,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 53 SrCO3 added: 5.3000e+00 -Log Sigma pi: -9.2372e+00 -XAragonite: 1.9102e-03 -XStrontianite: 9.9809e-01 -XCa: 7.5869e-02 -XSr: 9.2413e-01 +Log Sigma pi: -9.2389e+00 +XAragonite: 1.8074e-03 +XStrontianite: 9.9819e-01 +XCa: 6.8733e-02 +XSr: 9.3127e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7814,11 +7815,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 54 SrCO3 added: 5.4000e+00 -Log Sigma pi: -9.2378e+00 -XAragonite: 1.8761e-03 -XStrontianite: 9.9812e-01 -XCa: 7.4603e-02 -XSr: 9.2540e-01 +Log Sigma pi: -9.2395e+00 +XAragonite: 1.7751e-03 +XStrontianite: 9.9822e-01 +XCa: 6.7577e-02 +XSr: 9.3242e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7827,11 +7828,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 55 SrCO3 added: 5.5000e+00 -Log Sigma pi: -9.2383e+00 -XAragonite: 1.8432e-03 -XStrontianite: 9.9816e-01 -XCa: 7.3379e-02 -XSr: 9.2662e-01 +Log Sigma pi: -9.2400e+00 +XAragonite: 1.7439e-03 +XStrontianite: 9.9826e-01 +XCa: 6.6459e-02 +XSr: 9.3354e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7840,11 +7841,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 56 SrCO3 added: 5.6000e+00 -Log Sigma pi: -9.2389e+00 -XAragonite: 1.8114e-03 -XStrontianite: 9.9819e-01 -XCa: 7.2194e-02 -XSr: 9.2781e-01 +Log Sigma pi: -9.2406e+00 +XAragonite: 1.7137e-03 +XStrontianite: 9.9829e-01 +XCa: 6.5378e-02 +XSr: 9.3462e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7853,11 +7854,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 57 SrCO3 added: 5.7000e+00 -Log Sigma pi: -9.2394e+00 -XAragonite: 1.7806e-03 -XStrontianite: 9.9822e-01 -XCa: 7.1046e-02 -XSr: 9.2895e-01 +Log Sigma pi: -9.2411e+00 +XAragonite: 1.6846e-03 +XStrontianite: 9.9832e-01 +XCa: 6.4331e-02 +XSr: 9.3567e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7866,11 +7867,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 58 SrCO3 added: 5.8000e+00 -Log Sigma pi: -9.2399e+00 -XAragonite: 1.7509e-03 -XStrontianite: 9.9825e-01 -XCa: 6.9935e-02 -XSr: 9.3006e-01 +Log Sigma pi: -9.2415e+00 +XAragonite: 1.6565e-03 +XStrontianite: 9.9834e-01 +XCa: 6.3317e-02 +XSr: 9.3668e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7879,11 +7880,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 59 SrCO3 added: 5.9000e+00 -Log Sigma pi: -9.2404e+00 -XAragonite: 1.7222e-03 -XStrontianite: 9.9828e-01 -XCa: 6.8858e-02 -XSr: 9.3114e-01 +Log Sigma pi: -9.2420e+00 +XAragonite: 1.6293e-03 +XStrontianite: 9.9837e-01 +XCa: 6.2335e-02 +XSr: 9.3766e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7892,11 +7893,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 60 SrCO3 added: 6 -Log Sigma pi: -9.2409e+00 -XAragonite: 1.6944e-03 -XStrontianite: 9.9831e-01 -XCa: 6.7814e-02 -XSr: 9.3219e-01 +Log Sigma pi: -9.2425e+00 +XAragonite: 1.6029e-03 +XStrontianite: 9.9840e-01 +XCa: 6.1383e-02 +XSr: 9.3862e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7905,11 +7906,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 61 SrCO3 added: 6.1000e+00 -Log Sigma pi: -9.2414e+00 -XAragonite: 1.6675e-03 -XStrontianite: 9.9833e-01 -XCa: 6.6801e-02 -XSr: 9.3320e-01 +Log Sigma pi: -9.2429e+00 +XAragonite: 1.5774e-03 +XStrontianite: 9.9842e-01 +XCa: 6.0459e-02 +XSr: 9.3954e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7918,11 +7919,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 62 SrCO3 added: 6.2000e+00 -Log Sigma pi: -9.2418e+00 -XAragonite: 1.6415e-03 -XStrontianite: 9.9836e-01 -XCa: 6.5817e-02 -XSr: 9.3418e-01 +Log Sigma pi: -9.2433e+00 +XAragonite: 1.5527e-03 +XStrontianite: 9.9845e-01 +XCa: 5.9563e-02 +XSr: 9.4044e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7931,11 +7932,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 63 SrCO3 added: 6.3000e+00 -Log Sigma pi: -9.2422e+00 -XAragonite: 1.6162e-03 -XStrontianite: 9.9838e-01 -XCa: 6.4863e-02 -XSr: 9.3514e-01 +Log Sigma pi: -9.2438e+00 +XAragonite: 1.5288e-03 +XStrontianite: 9.9847e-01 +XCa: 5.8693e-02 +XSr: 9.4131e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7944,11 +7945,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 64 SrCO3 added: 6.4000e+00 -Log Sigma pi: -9.2427e+00 -XAragonite: 1.5917e-03 -XStrontianite: 9.9841e-01 -XCa: 6.3935e-02 -XSr: 9.3606e-01 +Log Sigma pi: -9.2442e+00 +XAragonite: 1.5056e-03 +XStrontianite: 9.9849e-01 +XCa: 5.7848e-02 +XSr: 9.4215e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7957,11 +7958,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 65 SrCO3 added: 6.5000e+00 -Log Sigma pi: -9.2431e+00 -XAragonite: 1.5680e-03 -XStrontianite: 9.9843e-01 -XCa: 6.3034e-02 -XSr: 9.3697e-01 +Log Sigma pi: -9.2446e+00 +XAragonite: 1.4831e-03 +XStrontianite: 9.9852e-01 +XCa: 5.7027e-02 +XSr: 9.4297e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7970,11 +7971,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 66 SrCO3 added: 6.6000e+00 -Log Sigma pi: -9.2435e+00 -XAragonite: 1.5449e-03 -XStrontianite: 9.9846e-01 -XCa: 6.2158e-02 -XSr: 9.3784e-01 +Log Sigma pi: -9.2449e+00 +XAragonite: 1.4612e-03 +XStrontianite: 9.9854e-01 +XCa: 5.6230e-02 +XSr: 9.4377e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7983,11 +7984,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 67 SrCO3 added: 6.7000e+00 -Log Sigma pi: -9.2439e+00 -XAragonite: 1.5225e-03 -XStrontianite: 9.9848e-01 -XCa: 6.1306e-02 -XSr: 9.3869e-01 +Log Sigma pi: -9.2453e+00 +XAragonite: 1.4400e-03 +XStrontianite: 9.9856e-01 +XCa: 5.5454e-02 +XSr: 9.4455e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7996,11 +7997,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 68 SrCO3 added: 6.8000e+00 -Log Sigma pi: -9.2442e+00 -XAragonite: 1.5007e-03 -XStrontianite: 9.9850e-01 -XCa: 6.0477e-02 -XSr: 9.3952e-01 +Log Sigma pi: -9.2457e+00 +XAragonite: 1.4194e-03 +XStrontianite: 9.9858e-01 +XCa: 5.4699e-02 +XSr: 9.4530e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8009,11 +8010,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 69 SrCO3 added: 6.9000e+00 -Log Sigma pi: -9.2446e+00 -XAragonite: 1.4796e-03 -XStrontianite: 9.9852e-01 -XCa: 5.9670e-02 -XSr: 9.4033e-01 +Log Sigma pi: -9.2460e+00 +XAragonite: 1.3994e-03 +XStrontianite: 9.9860e-01 +XCa: 5.3965e-02 +XSr: 9.4604e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8022,11 +8023,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 70 SrCO3 added: 7 -Log Sigma pi: -9.2450e+00 -XAragonite: 1.4591e-03 -XStrontianite: 9.9854e-01 -XCa: 5.8885e-02 -XSr: 9.4112e-01 +Log Sigma pi: -9.2464e+00 +XAragonite: 1.3799e-03 +XStrontianite: 9.9862e-01 +XCa: 5.3250e-02 +XSr: 9.4675e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8035,11 +8036,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 71 SrCO3 added: 7.1000e+00 -Log Sigma pi: -9.2453e+00 -XAragonite: 1.4391e-03 -XStrontianite: 9.9856e-01 -XCa: 5.8119e-02 -XSr: 9.4188e-01 +Log Sigma pi: -9.2467e+00 +XAragonite: 1.3610e-03 +XStrontianite: 9.9864e-01 +XCa: 5.2553e-02 +XSr: 9.4745e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8048,11 +8049,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 72 SrCO3 added: 7.2000e+00 -Log Sigma pi: -9.2457e+00 -XAragonite: 1.4196e-03 -XStrontianite: 9.9858e-01 -XCa: 5.7374e-02 -XSr: 9.4263e-01 +Log Sigma pi: -9.2470e+00 +XAragonite: 1.3426e-03 +XStrontianite: 9.9866e-01 +XCa: 5.1875e-02 +XSr: 9.4812e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8061,11 +8062,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 73 SrCO3 added: 7.3000e+00 -Log Sigma pi: -9.2460e+00 -XAragonite: 1.4007e-03 -XStrontianite: 9.9860e-01 -XCa: 5.6647e-02 -XSr: 9.4335e-01 +Log Sigma pi: -9.2473e+00 +XAragonite: 1.3247e-03 +XStrontianite: 9.9868e-01 +XCa: 5.1214e-02 +XSr: 9.4879e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8074,11 +8075,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 74 SrCO3 added: 7.4000e+00 -Log Sigma pi: -9.2463e+00 -XAragonite: 1.3823e-03 -XStrontianite: 9.9862e-01 -XCa: 5.5939e-02 -XSr: 9.4406e-01 +Log Sigma pi: -9.2476e+00 +XAragonite: 1.3072e-03 +XStrontianite: 9.9869e-01 +XCa: 5.0570e-02 +XSr: 9.4943e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8087,11 +8088,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 75 SrCO3 added: 7.5000e+00 -Log Sigma pi: -9.2466e+00 -XAragonite: 1.3643e-03 -XStrontianite: 9.9864e-01 -XCa: 5.5248e-02 -XSr: 9.4475e-01 +Log Sigma pi: -9.2479e+00 +XAragonite: 1.2902e-03 +XStrontianite: 9.9871e-01 +XCa: 4.9942e-02 +XSr: 9.5006e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8100,11 +8101,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 76 SrCO3 added: 7.6000e+00 -Log Sigma pi: -9.2469e+00 -XAragonite: 1.3468e-03 -XStrontianite: 9.9865e-01 -XCa: 5.4574e-02 -XSr: 9.4543e-01 +Log Sigma pi: -9.2482e+00 +XAragonite: 1.2737e-03 +XStrontianite: 9.9873e-01 +XCa: 4.9329e-02 +XSr: 9.5067e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8113,11 +8114,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 77 SrCO3 added: 7.7000e+00 -Log Sigma pi: -9.2472e+00 -XAragonite: 1.3298e-03 -XStrontianite: 9.9867e-01 -XCa: 5.3916e-02 -XSr: 9.4608e-01 +Log Sigma pi: -9.2485e+00 +XAragonite: 1.2575e-03 +XStrontianite: 9.9874e-01 +XCa: 4.8731e-02 +XSr: 9.5127e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8126,11 +8127,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 78 SrCO3 added: 7.8000e+00 -Log Sigma pi: -9.2475e+00 -XAragonite: 1.3131e-03 -XStrontianite: 9.9869e-01 -XCa: 5.3274e-02 -XSr: 9.4673e-01 +Log Sigma pi: -9.2488e+00 +XAragonite: 1.2418e-03 +XStrontianite: 9.9876e-01 +XCa: 4.8147e-02 +XSr: 9.5185e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8139,11 +8140,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 79 SrCO3 added: 7.9000e+00 -Log Sigma pi: -9.2478e+00 -XAragonite: 1.2969e-03 -XStrontianite: 9.9870e-01 -XCa: 5.2647e-02 -XSr: 9.4735e-01 +Log Sigma pi: -9.2490e+00 +XAragonite: 1.2264e-03 +XStrontianite: 9.9877e-01 +XCa: 4.7577e-02 +XSr: 9.5242e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8152,11 +8153,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 80 SrCO3 added: 8 -Log Sigma pi: -9.2481e+00 -XAragonite: 1.2811e-03 -XStrontianite: 9.9872e-01 -XCa: 5.2035e-02 -XSr: 9.4797e-01 +Log Sigma pi: -9.2493e+00 +XAragonite: 1.2114e-03 +XStrontianite: 9.9879e-01 +XCa: 4.7021e-02 +XSr: 9.5298e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8165,11 +8166,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 81 SrCO3 added: 8.1000e+00 -Log Sigma pi: -9.2484e+00 -XAragonite: 1.2657e-03 -XStrontianite: 9.9873e-01 -XCa: 5.1436e-02 -XSr: 9.4856e-01 +Log Sigma pi: -9.2496e+00 +XAragonite: 1.1968e-03 +XStrontianite: 9.9880e-01 +XCa: 4.6477e-02 +XSr: 9.5352e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8178,11 +8179,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 82 SrCO3 added: 8.2000e+00 -Log Sigma pi: -9.2486e+00 -XAragonite: 1.2506e-03 -XStrontianite: 9.9875e-01 -XCa: 5.0852e-02 -XSr: 9.4915e-01 +Log Sigma pi: -9.2498e+00 +XAragonite: 1.1826e-03 +XStrontianite: 9.9882e-01 +XCa: 4.5946e-02 +XSr: 9.5405e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8191,11 +8192,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 83 SrCO3 added: 8.3000e+00 -Log Sigma pi: -9.2489e+00 -XAragonite: 1.2359e-03 -XStrontianite: 9.9876e-01 -XCa: 5.0280e-02 -XSr: 9.4972e-01 +Log Sigma pi: -9.2501e+00 +XAragonite: 1.1686e-03 +XStrontianite: 9.9883e-01 +XCa: 4.5427e-02 +XSr: 9.5457e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8204,11 +8205,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 84 SrCO3 added: 8.4000e+00 -Log Sigma pi: -9.2491e+00 -XAragonite: 1.2215e-03 -XStrontianite: 9.9878e-01 -XCa: 4.9721e-02 -XSr: 9.5028e-01 +Log Sigma pi: -9.2503e+00 +XAragonite: 1.1550e-03 +XStrontianite: 9.9884e-01 +XCa: 4.4919e-02 +XSr: 9.5508e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8217,11 +8218,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 85 SrCO3 added: 8.5000e+00 -Log Sigma pi: -9.2494e+00 -XAragonite: 1.2075e-03 -XStrontianite: 9.9879e-01 -XCa: 4.9175e-02 -XSr: 9.5083e-01 +Log Sigma pi: -9.2505e+00 +XAragonite: 1.1418e-03 +XStrontianite: 9.9886e-01 +XCa: 4.4423e-02 +XSr: 9.5558e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8230,11 +8231,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 86 SrCO3 added: 8.6000e+00 -Log Sigma pi: -9.2496e+00 -XAragonite: 1.1938e-03 -XStrontianite: 9.9881e-01 -XCa: 4.8640e-02 -XSr: 9.5136e-01 +Log Sigma pi: -9.2508e+00 +XAragonite: 1.1288e-03 +XStrontianite: 9.9887e-01 +XCa: 4.3937e-02 +XSr: 9.5606e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8243,11 +8244,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 87 SrCO3 added: 8.7000e+00 -Log Sigma pi: -9.2499e+00 -XAragonite: 1.1804e-03 -XStrontianite: 9.9882e-01 -XCa: 4.8117e-02 -XSr: 9.5188e-01 +Log Sigma pi: -9.2510e+00 +XAragonite: 1.1161e-03 +XStrontianite: 9.9888e-01 +XCa: 4.3462e-02 +XSr: 9.5654e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8256,11 +8257,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 88 SrCO3 added: 8.8000e+00 -Log Sigma pi: -9.2501e+00 -XAragonite: 1.1673e-03 -XStrontianite: 9.9883e-01 -XCa: 4.7605e-02 -XSr: 9.5239e-01 +Log Sigma pi: -9.2512e+00 +XAragonite: 1.1037e-03 +XStrontianite: 9.9890e-01 +XCa: 4.2997e-02 +XSr: 9.5700e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8269,11 +8270,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 89 SrCO3 added: 8.9000e+00 -Log Sigma pi: -9.2503e+00 -XAragonite: 1.1544e-03 -XStrontianite: 9.9885e-01 -XCa: 4.7104e-02 -XSr: 9.5290e-01 +Log Sigma pi: -9.2514e+00 +XAragonite: 1.0915e-03 +XStrontianite: 9.9891e-01 +XCa: 4.2542e-02 +XSr: 9.5746e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8282,11 +8283,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 90 SrCO3 added: 9 -Log Sigma pi: -9.2505e+00 -XAragonite: 1.1419e-03 -XStrontianite: 9.9886e-01 -XCa: 4.6613e-02 -XSr: 9.5339e-01 +Log Sigma pi: -9.2516e+00 +XAragonite: 1.0796e-03 +XStrontianite: 9.9892e-01 +XCa: 4.2097e-02 +XSr: 9.5790e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8295,11 +8296,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 91 SrCO3 added: 9.1000e+00 -Log Sigma pi: -9.2507e+00 -XAragonite: 1.1296e-03 -XStrontianite: 9.9887e-01 -XCa: 4.6132e-02 -XSr: 9.5387e-01 +Log Sigma pi: -9.2518e+00 +XAragonite: 1.0680e-03 +XStrontianite: 9.9893e-01 +XCa: 4.1661e-02 +XSr: 9.5834e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8308,11 +8309,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 92 SrCO3 added: 9.2000e+00 -Log Sigma pi: -9.2510e+00 -XAragonite: 1.1176e-03 -XStrontianite: 9.9888e-01 -XCa: 4.5662e-02 -XSr: 9.5434e-01 +Log Sigma pi: -9.2520e+00 +XAragonite: 1.0566e-03 +XStrontianite: 9.9894e-01 +XCa: 4.1234e-02 +XSr: 9.5877e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8321,11 +8322,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 93 SrCO3 added: 9.3000e+00 -Log Sigma pi: -9.2512e+00 -XAragonite: 1.1058e-03 -XStrontianite: 9.9889e-01 -XCa: 4.5200e-02 -XSr: 9.5480e-01 +Log Sigma pi: -9.2522e+00 +XAragonite: 1.0455e-03 +XStrontianite: 9.9895e-01 +XCa: 4.0815e-02 +XSr: 9.5919e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8334,11 +8335,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 94 SrCO3 added: 9.4000e+00 -Log Sigma pi: -9.2514e+00 -XAragonite: 1.0943e-03 -XStrontianite: 9.9891e-01 -XCa: 4.4748e-02 -XSr: 9.5525e-01 +Log Sigma pi: -9.2524e+00 +XAragonite: 1.0346e-03 +XStrontianite: 9.9897e-01 +XCa: 4.0405e-02 +XSr: 9.5960e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8347,11 +8348,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 95 SrCO3 added: 9.5000e+00 -Log Sigma pi: -9.2516e+00 -XAragonite: 1.0830e-03 -XStrontianite: 9.9892e-01 -XCa: 4.4305e-02 -XSr: 9.5569e-01 +Log Sigma pi: -9.2526e+00 +XAragonite: 1.0239e-03 +XStrontianite: 9.9898e-01 +XCa: 4.0003e-02 +XSr: 9.6000e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8360,11 +8361,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 96 SrCO3 added: 9.6000e+00 -Log Sigma pi: -9.2518e+00 -XAragonite: 1.0720e-03 -XStrontianite: 9.9893e-01 -XCa: 4.3871e-02 -XSr: 9.5613e-01 +Log Sigma pi: -9.2528e+00 +XAragonite: 1.0135e-03 +XStrontianite: 9.9899e-01 +XCa: 3.9609e-02 +XSr: 9.6039e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8373,11 +8374,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 97 SrCO3 added: 9.7000e+00 -Log Sigma pi: -9.2519e+00 -XAragonite: 1.0612e-03 -XStrontianite: 9.9894e-01 -XCa: 4.3445e-02 -XSr: 9.5656e-01 +Log Sigma pi: -9.2530e+00 +XAragonite: 1.0032e-03 +XStrontianite: 9.9900e-01 +XCa: 3.9222e-02 +XSr: 9.6078e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8386,11 +8387,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 98 SrCO3 added: 9.8000e+00 -Log Sigma pi: -9.2521e+00 -XAragonite: 1.0506e-03 -XStrontianite: 9.9895e-01 -XCa: 4.3027e-02 -XSr: 9.5697e-01 +Log Sigma pi: -9.2531e+00 +XAragonite: 9.9320e-04 +XStrontianite: 9.9901e-01 +XCa: 3.8843e-02 +XSr: 9.6116e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8399,11 +8400,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 99 SrCO3 added: 9.9000e+00 -Log Sigma pi: -9.2523e+00 -XAragonite: 1.0402e-03 -XStrontianite: 9.9896e-01 -XCa: 4.2617e-02 -XSr: 9.5738e-01 +Log Sigma pi: -9.2533e+00 +XAragonite: 9.8336e-04 +XStrontianite: 9.9902e-01 +XCa: 3.8472e-02 +XSr: 9.6153e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8412,11 +8413,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 100 SrCO3 added: 10 -Log Sigma pi: -9.2525e+00 -XAragonite: 1.0300e-03 -XStrontianite: 9.9897e-01 -XCa: 4.2215e-02 -XSr: 9.5778e-01 +Log Sigma pi: -9.2535e+00 +XAragonite: 9.7371e-04 +XStrontianite: 9.9903e-01 +XCa: 3.8107e-02 +XSr: 9.6189e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 diff --git a/phreeqc3-examples/ex10.sel b/phreeqc3-examples/ex10.sel index 4d715b9c..447aec12 100644 --- a/phreeqc3-examples/ex10.sel +++ b/phreeqc3-examples/ex10.sel @@ -1,621 +1,621 @@ reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront - 1.0000e-05 -8.3356e+00 9.9996e-01 4.2174e-05 9.9905e-01 9.5081e-04 1.0000e-10 1.0000e-10 6.5452e-06 2.7605e-10 - 2.0000e-05 -8.3352e+00 9.9992e-01 8.4457e-05 9.9810e-01 1.9009e-03 1.0000e-10 1.0000e-10 1.3088e-05 1.1055e-09 - 3.0000e-05 -8.3348e+00 9.9987e-01 1.2685e-04 9.9715e-01 2.8504e-03 1.0000e-10 1.0000e-10 1.9629e-05 2.4903e-09 - 4.0000e-05 -8.3345e+00 9.9983e-01 1.6936e-04 9.9620e-01 3.7992e-03 1.0000e-10 1.0000e-10 2.6168e-05 4.4324e-09 - 5.0000e-05 -8.3341e+00 9.9979e-01 2.1197e-04 9.9525e-01 4.7473e-03 1.0000e-10 1.0000e-10 3.2705e-05 6.9339e-09 - 6.0000e-05 -8.3337e+00 9.9975e-01 2.5470e-04 9.9431e-01 5.6947e-03 1.0000e-10 1.0000e-10 3.9239e-05 9.9967e-09 - 7.0000e-05 -8.3333e+00 9.9970e-01 2.9754e-04 9.9336e-01 6.6414e-03 1.0000e-10 1.0000e-10 4.5772e-05 1.3623e-08 - 8.0000e-05 -8.3329e+00 9.9966e-01 3.4049e-04 9.9241e-01 7.5875e-03 1.0000e-10 1.0000e-10 5.2302e-05 1.7814e-08 - 9.0000e-05 -8.3325e+00 9.9962e-01 3.8355e-04 9.9147e-01 8.5329e-03 1.0000e-10 1.0000e-10 5.8831e-05 2.2573e-08 - 1.0000e-04 -8.3321e+00 9.9957e-01 4.2673e-04 9.9052e-01 9.4776e-03 1.0000e-10 1.0000e-10 6.5357e-05 2.7902e-08 - 1.1000e-04 -8.3317e+00 9.9953e-01 4.7002e-04 9.8958e-01 1.0422e-02 1.0000e-10 1.0000e-10 7.1881e-05 3.3801e-08 - 1.2000e-04 -8.3314e+00 9.9949e-01 5.1343e-04 9.8864e-01 1.1365e-02 1.0000e-10 1.0000e-10 7.8402e-05 4.0275e-08 - 1.3000e-04 -8.3310e+00 9.9944e-01 5.5695e-04 9.8769e-01 1.2308e-02 1.0000e-10 1.0000e-10 8.4922e-05 4.7324e-08 - 1.4000e-04 -8.3306e+00 9.9940e-01 6.0059e-04 9.8675e-01 1.3250e-02 1.0000e-10 1.0000e-10 9.1440e-05 5.4951e-08 - 1.5000e-04 -8.3302e+00 9.9936e-01 6.4434e-04 9.8581e-01 1.4191e-02 1.0000e-10 1.0000e-10 9.7955e-05 6.3157e-08 - 1.6000e-04 -8.3298e+00 9.9931e-01 6.8821e-04 9.8487e-01 1.5132e-02 1.0000e-10 1.0000e-10 1.0447e-04 7.1946e-08 - 1.7000e-04 -8.3294e+00 9.9927e-01 7.3220e-04 9.8393e-01 1.6072e-02 1.0000e-10 1.0000e-10 1.1098e-04 8.1319e-08 - 1.8000e-04 -8.3290e+00 9.9922e-01 7.7630e-04 9.8299e-01 1.7011e-02 1.0000e-10 1.0000e-10 1.1749e-04 9.1278e-08 - 1.9000e-04 -8.3286e+00 9.9918e-01 8.2052e-04 9.8205e-01 1.7950e-02 1.0000e-10 1.0000e-10 1.2400e-04 1.0183e-07 - 2.0000e-04 -8.3283e+00 9.9914e-01 8.6487e-04 9.8111e-01 1.8887e-02 1.0000e-10 1.0000e-10 1.3050e-04 1.1296e-07 - 2.1000e-04 -8.3279e+00 9.9909e-01 9.0932e-04 9.8018e-01 1.9825e-02 1.0000e-10 1.0000e-10 1.3700e-04 1.2469e-07 - 2.2000e-04 -8.3275e+00 9.9905e-01 9.5390e-04 9.7924e-01 2.0761e-02 1.0000e-10 1.0000e-10 1.4350e-04 1.3702e-07 - 2.3000e-04 -8.3271e+00 9.9900e-01 9.9860e-04 9.7830e-01 2.1697e-02 1.0000e-10 1.0000e-10 1.5000e-04 1.4994e-07 - 2.4000e-04 -8.3267e+00 9.9896e-01 1.0434e-03 9.7737e-01 2.2633e-02 1.0000e-10 1.0000e-10 1.5650e-04 1.6346e-07 - 2.5000e-04 -8.3263e+00 9.9891e-01 1.0884e-03 9.7643e-01 2.3567e-02 1.0000e-10 1.0000e-10 1.6299e-04 1.7759e-07 - 2.6000e-04 -8.3259e+00 9.9887e-01 1.1334e-03 9.7550e-01 2.4501e-02 1.0000e-10 1.0000e-10 1.6948e-04 1.9232e-07 - 2.7000e-04 -8.3255e+00 9.9882e-01 1.1786e-03 9.7457e-01 2.5434e-02 1.0000e-10 1.0000e-10 1.7597e-04 2.0765e-07 - 2.8000e-04 -8.3252e+00 9.9878e-01 1.2239e-03 9.7363e-01 2.6367e-02 1.0000e-10 1.0000e-10 1.8246e-04 2.2359e-07 - 2.9000e-04 -8.3248e+00 9.9873e-01 1.2693e-03 9.7270e-01 2.7299e-02 1.0000e-10 1.0000e-10 1.8895e-04 2.4014e-07 - 3.0000e-04 -8.3244e+00 9.9869e-01 1.3149e-03 9.7177e-01 2.8230e-02 1.0000e-10 1.0000e-10 1.9543e-04 2.5731e-07 - 3.1000e-04 -8.3240e+00 9.9864e-01 1.3606e-03 9.7084e-01 2.9160e-02 1.0000e-10 1.0000e-10 2.0191e-04 2.7509e-07 - 3.2000e-04 -8.3236e+00 9.9859e-01 1.4064e-03 9.6991e-01 3.0090e-02 1.0000e-10 1.0000e-10 2.0839e-04 2.9349e-07 - 3.3000e-04 -8.3232e+00 9.9855e-01 1.4523e-03 9.6898e-01 3.1019e-02 1.0000e-10 1.0000e-10 2.1487e-04 3.1251e-07 - 3.4000e-04 -8.3228e+00 9.9850e-01 1.4984e-03 9.6805e-01 3.1948e-02 1.0000e-10 1.0000e-10 2.2134e-04 3.3215e-07 - 3.5000e-04 -8.3224e+00 9.9846e-01 1.5445e-03 9.6712e-01 3.2876e-02 1.0000e-10 1.0000e-10 2.2782e-04 3.5242e-07 - 3.6000e-04 -8.3220e+00 9.9841e-01 1.5909e-03 9.6620e-01 3.3803e-02 1.0000e-10 1.0000e-10 2.3429e-04 3.7331e-07 - 3.7000e-04 -8.3217e+00 9.9836e-01 1.6373e-03 9.6527e-01 3.4729e-02 1.0000e-10 1.0000e-10 2.4075e-04 3.9483e-07 - 3.8000e-04 -8.3213e+00 9.9832e-01 1.6839e-03 9.6435e-01 3.5655e-02 1.0000e-10 1.0000e-10 2.4722e-04 4.1699e-07 - 3.9000e-04 -8.3209e+00 9.9827e-01 1.7305e-03 9.6342e-01 3.6580e-02 1.0000e-10 1.0000e-10 2.5368e-04 4.3977e-07 - 4.0000e-04 -8.3205e+00 9.9822e-01 1.7774e-03 9.6250e-01 3.7504e-02 1.0000e-10 1.0000e-10 2.6015e-04 4.6320e-07 - 4.1000e-04 -8.3201e+00 9.9818e-01 1.8243e-03 9.6157e-01 3.8428e-02 1.0000e-10 1.0000e-10 2.6661e-04 4.8726e-07 - 4.2000e-04 -8.3197e+00 9.9813e-01 1.8714e-03 9.6065e-01 3.9351e-02 1.0000e-10 1.0000e-10 2.7306e-04 5.1197e-07 - 4.3000e-04 -8.3193e+00 9.9808e-01 1.9186e-03 9.5973e-01 4.0274e-02 1.0000e-10 1.0000e-10 2.7952e-04 5.3732e-07 - 4.4000e-04 -8.3189e+00 9.9803e-01 1.9660e-03 9.5880e-01 4.1195e-02 1.0000e-10 1.0000e-10 2.8597e-04 5.6332e-07 - 4.5000e-04 -8.3185e+00 9.9799e-01 2.0134e-03 9.5788e-01 4.2117e-02 1.0000e-10 1.0000e-10 2.9242e-04 5.8997e-07 - 4.6000e-04 -8.3182e+00 9.9794e-01 2.0611e-03 9.5696e-01 4.3037e-02 1.0000e-10 1.0000e-10 2.9887e-04 6.1726e-07 - 4.7000e-04 -8.3178e+00 9.9789e-01 2.1088e-03 9.5604e-01 4.3957e-02 1.0000e-10 1.0000e-10 3.0532e-04 6.4522e-07 - 4.8000e-04 -8.3174e+00 9.9784e-01 2.1567e-03 9.5512e-01 4.4876e-02 1.0000e-10 1.0000e-10 3.1176e-04 6.7383e-07 - 4.9000e-04 -8.3170e+00 9.9780e-01 2.2047e-03 9.5421e-01 4.5794e-02 1.0000e-10 1.0000e-10 3.1821e-04 7.0310e-07 - 5.0000e-04 -8.3166e+00 9.9775e-01 2.2528e-03 9.5329e-01 4.6712e-02 1.0000e-10 1.0000e-10 3.2465e-04 7.3303e-07 - 5.1000e-04 -8.3162e+00 9.9770e-01 2.3011e-03 9.5237e-01 4.7629e-02 1.0000e-10 1.0000e-10 3.3108e-04 7.6362e-07 - 5.2000e-04 -8.3158e+00 9.9765e-01 2.3496e-03 9.5146e-01 4.8545e-02 1.0000e-10 1.0000e-10 3.3752e-04 7.9489e-07 - 5.3000e-04 -8.3154e+00 9.9760e-01 2.3981e-03 9.5054e-01 4.9461e-02 1.0000e-10 1.0000e-10 3.4395e-04 8.2682e-07 - 5.4000e-04 -8.3150e+00 9.9755e-01 2.4468e-03 9.4962e-01 5.0376e-02 1.0000e-10 1.0000e-10 3.5038e-04 8.5943e-07 - 5.5000e-04 -8.3146e+00 9.9750e-01 2.4956e-03 9.4871e-01 5.1290e-02 1.0000e-10 1.0000e-10 3.5681e-04 8.9271e-07 - 5.6000e-04 -8.3143e+00 9.9746e-01 2.5446e-03 9.4780e-01 5.2204e-02 1.0000e-10 1.0000e-10 3.6324e-04 9.2667e-07 - 5.7000e-04 -8.3139e+00 9.9741e-01 2.5937e-03 9.4688e-01 5.3117e-02 1.0000e-10 1.0000e-10 3.6967e-04 9.6131e-07 - 5.8000e-04 -8.3135e+00 9.9736e-01 2.6430e-03 9.4597e-01 5.4029e-02 1.0000e-10 1.0000e-10 3.7609e-04 9.9663e-07 - 5.9000e-04 -8.3131e+00 9.9731e-01 2.6924e-03 9.4506e-01 5.4940e-02 1.0000e-10 1.0000e-10 3.8251e-04 1.0326e-06 - 6.0000e-04 -8.3127e+00 9.9726e-01 2.7419e-03 9.4415e-01 5.5851e-02 1.0000e-10 1.0000e-10 3.8893e-04 1.0693e-06 - 6.1000e-04 -8.3123e+00 9.9721e-01 2.7916e-03 9.4324e-01 5.6762e-02 1.0000e-10 1.0000e-10 3.9534e-04 1.1067e-06 - 6.2000e-04 -8.3119e+00 9.9716e-01 2.8414e-03 9.4233e-01 5.7671e-02 1.0000e-10 1.0000e-10 4.0176e-04 1.1448e-06 - 6.3000e-04 -8.3115e+00 9.9711e-01 2.8914e-03 9.4142e-01 5.8580e-02 1.0000e-10 1.0000e-10 4.0817e-04 1.1836e-06 - 6.4000e-04 -8.3111e+00 9.9706e-01 2.9415e-03 9.4051e-01 5.9488e-02 1.0000e-10 1.0000e-10 4.1458e-04 1.2231e-06 - 6.5000e-04 -8.3107e+00 9.9701e-01 2.9918e-03 9.3960e-01 6.0396e-02 1.0000e-10 1.0000e-10 4.2099e-04 1.2633e-06 - 6.6000e-04 -8.3104e+00 9.9696e-01 3.0422e-03 9.3870e-01 6.1303e-02 1.0000e-10 1.0000e-10 4.2739e-04 1.3042e-06 - 6.7000e-04 -8.3100e+00 9.9691e-01 3.0927e-03 9.3779e-01 6.2209e-02 1.0000e-10 1.0000e-10 4.3379e-04 1.3458e-06 - 6.8000e-04 -8.3096e+00 9.9686e-01 3.1434e-03 9.3689e-01 6.3115e-02 1.0000e-10 1.0000e-10 4.4019e-04 1.3881e-06 - 6.9000e-04 -8.3092e+00 9.9681e-01 3.1943e-03 9.3598e-01 6.4019e-02 1.0000e-10 1.0000e-10 4.4659e-04 1.4311e-06 - 7.0000e-04 -8.3088e+00 9.9675e-01 3.2453e-03 9.3508e-01 6.4924e-02 1.0000e-10 1.0000e-10 4.5299e-04 1.4749e-06 - 7.1000e-04 -8.3084e+00 9.9670e-01 3.2964e-03 9.3417e-01 6.5827e-02 1.0000e-10 1.0000e-10 4.5938e-04 1.5193e-06 - 7.2000e-04 -8.3080e+00 9.9665e-01 3.3477e-03 9.3327e-01 6.6730e-02 1.0000e-10 1.0000e-10 4.6578e-04 1.5645e-06 - 7.3000e-04 -8.3076e+00 9.9660e-01 3.3992e-03 9.3237e-01 6.7632e-02 1.0000e-10 1.0000e-10 4.7217e-04 1.6105e-06 - 7.4000e-04 -8.3072e+00 9.9655e-01 3.4508e-03 9.3147e-01 6.8534e-02 1.0000e-10 1.0000e-10 4.7855e-04 1.6571e-06 - 7.5000e-04 -8.3068e+00 9.9650e-01 3.5025e-03 9.3057e-01 6.9434e-02 1.0000e-10 1.0000e-10 4.8494e-04 1.7045e-06 - 7.6000e-04 -8.3064e+00 9.9645e-01 3.5544e-03 9.2967e-01 7.0335e-02 1.0000e-10 1.0000e-10 4.9132e-04 1.7526e-06 - 7.7000e-04 -8.3061e+00 9.9639e-01 3.6065e-03 9.2877e-01 7.1234e-02 1.0000e-10 1.0000e-10 4.9770e-04 1.8015e-06 - 7.8000e-04 -8.3057e+00 9.9634e-01 3.6587e-03 9.2787e-01 7.2133e-02 1.0000e-10 1.0000e-10 5.0408e-04 1.8511e-06 - 7.9000e-04 -8.3053e+00 9.9629e-01 3.7111e-03 9.2697e-01 7.3031e-02 1.0000e-10 1.0000e-10 5.1046e-04 1.9014e-06 - 8.0000e-04 -8.3049e+00 9.9624e-01 3.7636e-03 9.2607e-01 7.3928e-02 1.0000e-10 1.0000e-10 5.1683e-04 1.9525e-06 - 8.1000e-04 -8.3045e+00 9.9618e-01 3.8163e-03 9.2517e-01 7.4825e-02 1.0000e-10 1.0000e-10 5.2320e-04 2.0044e-06 - 8.2000e-04 -8.3041e+00 9.9613e-01 3.8691e-03 9.2428e-01 7.5721e-02 1.0000e-10 1.0000e-10 5.2957e-04 2.0570e-06 - 8.3000e-04 -8.3037e+00 9.9608e-01 3.9221e-03 9.2338e-01 7.6617e-02 1.0000e-10 1.0000e-10 5.3594e-04 2.1103e-06 - 8.4000e-04 -8.3033e+00 9.9602e-01 3.9753e-03 9.2249e-01 7.7511e-02 1.0000e-10 1.0000e-10 5.4231e-04 2.1644e-06 - 8.5000e-04 -8.3029e+00 9.9597e-01 4.0286e-03 9.2159e-01 7.8406e-02 1.0000e-10 1.0000e-10 5.4867e-04 2.2193e-06 - 8.6000e-04 -8.3025e+00 9.9592e-01 4.0821e-03 9.2070e-01 7.9299e-02 1.0000e-10 1.0000e-10 5.5503e-04 2.2750e-06 - 8.7000e-04 -8.3021e+00 9.9586e-01 4.1358e-03 9.1981e-01 8.0192e-02 1.0000e-10 1.0000e-10 5.6139e-04 2.3314e-06 - 8.8000e-04 -8.3017e+00 9.9581e-01 4.1896e-03 9.1892e-01 8.1084e-02 1.0000e-10 1.0000e-10 5.6775e-04 2.3886e-06 - 8.9000e-04 -8.3014e+00 9.9576e-01 4.2435e-03 9.1802e-01 8.1975e-02 1.0000e-10 1.0000e-10 5.7410e-04 2.4466e-06 - 9.0000e-04 -8.3010e+00 9.9570e-01 4.2977e-03 9.1713e-01 8.2866e-02 1.0000e-10 1.0000e-10 5.8045e-04 2.5054e-06 - 9.1000e-04 -8.3006e+00 9.9565e-01 4.3520e-03 9.1624e-01 8.3756e-02 1.0000e-10 1.0000e-10 5.8680e-04 2.5649e-06 - 9.2000e-04 -8.3002e+00 9.9559e-01 4.4064e-03 9.1535e-01 8.4645e-02 1.0000e-10 1.0000e-10 5.9315e-04 2.6253e-06 - 9.3000e-04 -8.2998e+00 9.9554e-01 4.4611e-03 9.1447e-01 8.5534e-02 1.0000e-10 1.0000e-10 5.9950e-04 2.6864e-06 - 9.4000e-04 -8.2994e+00 9.9548e-01 4.5159e-03 9.1358e-01 8.6422e-02 1.0000e-10 1.0000e-10 6.0584e-04 2.7483e-06 - 9.5000e-04 -8.2990e+00 9.9543e-01 4.5708e-03 9.1269e-01 8.7309e-02 1.0000e-10 1.0000e-10 6.1218e-04 2.8110e-06 - 9.6000e-04 -8.2986e+00 9.9537e-01 4.6260e-03 9.1180e-01 8.8196e-02 1.0000e-10 1.0000e-10 6.1852e-04 2.8746e-06 - 9.7000e-04 -8.2982e+00 9.9532e-01 4.6813e-03 9.1092e-01 8.9082e-02 1.0000e-10 1.0000e-10 6.2485e-04 2.9389e-06 - 9.8000e-04 -8.2978e+00 9.9526e-01 4.7368e-03 9.1003e-01 8.9967e-02 1.0000e-10 1.0000e-10 6.3119e-04 3.0040e-06 - 9.9000e-04 -8.2974e+00 9.9521e-01 4.7924e-03 9.0915e-01 9.0852e-02 1.0000e-10 1.0000e-10 6.3752e-04 3.0700e-06 - 1.0000e-03 -8.2974e+00 9.8284e-01 1.7161e-02 9.0898e-01 9.1023e-02 6.4048e-04 9.4144e-06 6.3874e-04 1.1153e-05 - 1.0100e-03 -8.2974e+00 9.6795e-01 3.2055e-02 9.0898e-01 9.1023e-02 6.3881e-04 2.1081e-05 6.3874e-04 2.1153e-05 - 1.0200e-03 -8.2974e+00 9.5350e-01 4.6504e-02 9.0898e-01 9.1023e-02 6.3715e-04 3.2747e-05 6.3874e-04 3.1153e-05 - 1.0300e-03 -8.2974e+00 9.3947e-01 6.0528e-02 9.0898e-01 9.1023e-02 6.3548e-04 4.4413e-05 6.3874e-04 4.1153e-05 - 1.0400e-03 -8.2974e+00 9.2585e-01 7.4146e-02 9.0898e-01 9.1023e-02 6.3382e-04 5.6079e-05 6.3874e-04 5.1153e-05 - 1.0500e-03 -8.2974e+00 9.1263e-01 8.7374e-02 9.0898e-01 9.1023e-02 6.3215e-04 6.7745e-05 6.3874e-04 6.1153e-05 - 1.0600e-03 -8.2974e+00 8.9977e-01 1.0023e-01 9.0898e-01 9.1023e-02 6.3048e-04 7.9412e-05 6.3874e-04 7.1153e-05 - 1.0700e-03 -8.2974e+00 8.8727e-01 1.1273e-01 9.0898e-01 9.1023e-02 6.2882e-04 9.1078e-05 6.3874e-04 8.1153e-05 - 1.0800e-03 -8.2974e+00 8.7512e-01 1.2488e-01 9.0898e-01 9.1023e-02 6.2715e-04 1.0274e-04 6.3874e-04 9.1153e-05 - 1.0900e-03 -8.2974e+00 8.6329e-01 1.3671e-01 9.0898e-01 9.1023e-02 6.2549e-04 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2.1677e-03 6.3874e-04 1.8612e-03 - 2.8600e-03 -8.2974e+00 2.5449e-01 7.4551e-01 9.0898e-01 9.1023e-02 3.3057e-04 2.1793e-03 6.3874e-04 1.8712e-03 - 2.8700e-03 -8.2974e+00 2.5348e-01 7.4652e-01 9.0898e-01 9.1023e-02 3.2890e-04 2.1910e-03 6.3874e-04 1.8812e-03 - 2.8800e-03 -8.2974e+00 2.5248e-01 7.4752e-01 9.0898e-01 9.1023e-02 3.2724e-04 2.2027e-03 6.3874e-04 1.8912e-03 - 2.8900e-03 -8.2974e+00 2.5148e-01 7.4852e-01 9.0898e-01 9.1023e-02 3.2557e-04 2.2143e-03 6.3874e-04 1.9012e-03 - 2.9000e-03 -8.2974e+00 2.5050e-01 7.4950e-01 9.0898e-01 9.1023e-02 3.2390e-04 2.2260e-03 6.3874e-04 1.9112e-03 - 2.9100e-03 -8.2974e+00 2.4952e-01 7.5048e-01 9.0898e-01 9.1023e-02 3.2224e-04 2.2377e-03 6.3874e-04 1.9212e-03 - 2.9200e-03 -8.2974e+00 2.4855e-01 7.5145e-01 9.0898e-01 9.1023e-02 3.2057e-04 2.2493e-03 6.3874e-04 1.9312e-03 - 2.9300e-03 -8.2974e+00 2.4758e-01 7.5242e-01 9.0898e-01 9.1023e-02 3.1890e-04 2.2610e-03 6.3874e-04 1.9412e-03 - 2.9400e-03 -8.2974e+00 2.4663e-01 7.5337e-01 9.0898e-01 9.1023e-02 3.1724e-04 2.2727e-03 6.3874e-04 1.9512e-03 - 2.9500e-03 -8.2974e+00 2.4568e-01 7.5432e-01 9.0898e-01 9.1023e-02 3.1557e-04 2.2843e-03 6.3874e-04 1.9612e-03 - 2.9600e-03 -8.2974e+00 2.4474e-01 7.5526e-01 9.0898e-01 9.1023e-02 3.1391e-04 2.2960e-03 6.3874e-04 1.9712e-03 - 2.9700e-03 -8.2974e+00 2.4380e-01 7.5620e-01 9.0898e-01 9.1023e-02 3.1224e-04 2.3077e-03 6.3874e-04 1.9812e-03 - 2.9800e-03 -8.2974e+00 2.4288e-01 7.5712e-01 9.0898e-01 9.1023e-02 3.1057e-04 2.3193e-03 6.3874e-04 1.9912e-03 - 2.9900e-03 -8.2974e+00 2.4196e-01 7.5804e-01 9.0898e-01 9.1023e-02 3.0891e-04 2.3310e-03 6.3874e-04 2.0012e-03 - 3.0000e-03 -8.2974e+00 2.4104e-01 7.5896e-01 9.0898e-01 9.1023e-02 3.0724e-04 2.3427e-03 6.3874e-04 2.0112e-03 - 3.0100e-03 -8.2974e+00 2.4014e-01 7.5986e-01 9.0898e-01 9.1023e-02 3.0557e-04 2.3543e-03 6.3874e-04 2.0212e-03 - 3.0200e-03 -8.2974e+00 2.3924e-01 7.6076e-01 9.0898e-01 9.1023e-02 3.0391e-04 2.3660e-03 6.3874e-04 2.0312e-03 - 3.0300e-03 -8.2974e+00 2.3835e-01 7.6165e-01 9.0898e-01 9.1023e-02 3.0224e-04 2.3777e-03 6.3874e-04 2.0412e-03 - 3.0400e-03 -8.2974e+00 2.3746e-01 7.6254e-01 9.0898e-01 9.1023e-02 3.0058e-04 2.3893e-03 6.3874e-04 2.0512e-03 - 3.0500e-03 -8.2974e+00 2.3658e-01 7.6342e-01 9.0898e-01 9.1023e-02 2.9891e-04 2.4010e-03 6.3874e-04 2.0612e-03 - 3.0600e-03 -8.2974e+00 2.3571e-01 7.6429e-01 9.0898e-01 9.1023e-02 2.9724e-04 2.4127e-03 6.3874e-04 2.0712e-03 - 3.0700e-03 -8.2974e+00 2.3484e-01 7.6516e-01 9.0898e-01 9.1023e-02 2.9558e-04 2.4243e-03 6.3874e-04 2.0812e-03 - 3.0800e-03 -8.2974e+00 2.3398e-01 7.6602e-01 9.0898e-01 9.1023e-02 2.9391e-04 2.4360e-03 6.3874e-04 2.0912e-03 - 3.0900e-03 -8.2974e+00 2.3313e-01 7.6687e-01 9.0898e-01 9.1023e-02 2.9224e-04 2.4477e-03 6.3874e-04 2.1012e-03 - 3.1000e-03 -8.2974e+00 2.3228e-01 7.6772e-01 9.0898e-01 9.1023e-02 2.9058e-04 2.4593e-03 6.3874e-04 2.1112e-03 - 3.1100e-03 -8.2974e+00 2.3144e-01 7.6856e-01 9.0898e-01 9.1023e-02 2.8891e-04 2.4710e-03 6.3874e-04 2.1212e-03 - 3.1200e-03 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2.6810e-03 6.3874e-04 2.3012e-03 - 3.3000e-03 -8.2974e+00 2.1653e-01 7.8347e-01 9.0898e-01 9.1023e-02 2.5725e-04 2.6926e-03 6.3874e-04 2.3112e-03 - 3.3100e-03 -8.2974e+00 2.1580e-01 7.8420e-01 9.0898e-01 9.1023e-02 2.5559e-04 2.7043e-03 6.3874e-04 2.3212e-03 - 3.3200e-03 -8.2974e+00 2.1507e-01 7.8493e-01 9.0898e-01 9.1023e-02 2.5392e-04 2.7160e-03 6.3874e-04 2.3312e-03 - 3.3300e-03 -8.2974e+00 2.1435e-01 7.8565e-01 9.0898e-01 9.1023e-02 2.5226e-04 2.7276e-03 6.3874e-04 2.3412e-03 - 3.3400e-03 -8.2974e+00 2.1363e-01 7.8637e-01 9.0898e-01 9.1023e-02 2.5059e-04 2.7393e-03 6.3874e-04 2.3512e-03 - 3.3500e-03 -8.2974e+00 2.1292e-01 7.8708e-01 9.0898e-01 9.1023e-02 2.4892e-04 2.7510e-03 6.3874e-04 2.3612e-03 - 3.3600e-03 -8.2974e+00 2.1221e-01 7.8779e-01 9.0898e-01 9.1023e-02 2.4726e-04 2.7626e-03 6.3874e-04 2.3712e-03 - 3.3700e-03 -8.2974e+00 2.1151e-01 7.8849e-01 9.0898e-01 9.1023e-02 2.4559e-04 2.7743e-03 6.3874e-04 2.3812e-03 - 3.3800e-03 -8.2974e+00 2.1081e-01 7.8919e-01 9.0898e-01 9.1023e-02 2.4392e-04 2.7860e-03 6.3874e-04 2.3912e-03 - 3.3900e-03 -8.2974e+00 2.1012e-01 7.8988e-01 9.0898e-01 9.1023e-02 2.4226e-04 2.7976e-03 6.3874e-04 2.4012e-03 - 3.4000e-03 -8.2974e+00 2.0943e-01 7.9057e-01 9.0898e-01 9.1023e-02 2.4059e-04 2.8093e-03 6.3874e-04 2.4112e-03 - 3.4100e-03 -8.2974e+00 2.0875e-01 7.9125e-01 9.0898e-01 9.1023e-02 2.3893e-04 2.8210e-03 6.3874e-04 2.4212e-03 - 3.4200e-03 -8.2974e+00 2.0807e-01 7.9193e-01 9.0898e-01 9.1023e-02 2.3726e-04 2.8326e-03 6.3874e-04 2.4312e-03 - 3.4300e-03 -8.2974e+00 2.0739e-01 7.9261e-01 9.0898e-01 9.1023e-02 2.3559e-04 2.8443e-03 6.3874e-04 2.4412e-03 - 3.4400e-03 -8.2974e+00 2.0672e-01 7.9328e-01 9.0898e-01 9.1023e-02 2.3393e-04 2.8560e-03 6.3874e-04 2.4512e-03 - 3.4500e-03 -8.2974e+00 2.0605e-01 7.9395e-01 9.0898e-01 9.1023e-02 2.3226e-04 2.8676e-03 6.3874e-04 2.4612e-03 - 3.4600e-03 -8.2974e+00 2.0539e-01 7.9461e-01 9.0898e-01 9.1023e-02 2.3060e-04 2.8793e-03 6.3874e-04 2.4712e-03 - 3.4700e-03 -8.2974e+00 2.0473e-01 7.9527e-01 9.0898e-01 9.1023e-02 2.2893e-04 2.8910e-03 6.3874e-04 2.4812e-03 - 3.4800e-03 -8.2974e+00 2.0408e-01 7.9592e-01 9.0898e-01 9.1023e-02 2.2726e-04 2.9026e-03 6.3874e-04 2.4912e-03 - 3.4900e-03 -8.2974e+00 2.0343e-01 7.9657e-01 9.0898e-01 9.1023e-02 2.2560e-04 2.9143e-03 6.3874e-04 2.5012e-03 - 3.5000e-03 -8.2974e+00 2.0278e-01 7.9722e-01 9.0898e-01 9.1023e-02 2.2393e-04 2.9260e-03 6.3874e-04 2.5112e-03 - 3.5100e-03 -8.2974e+00 2.0214e-01 7.9786e-01 9.0898e-01 9.1023e-02 2.2226e-04 2.9376e-03 6.3874e-04 2.5212e-03 - 3.5200e-03 -8.2974e+00 2.0150e-01 7.9850e-01 9.0898e-01 9.1023e-02 2.2060e-04 2.9493e-03 6.3874e-04 2.5312e-03 - 3.5300e-03 -8.2974e+00 2.0087e-01 7.9913e-01 9.0898e-01 9.1023e-02 2.1893e-04 2.9610e-03 6.3874e-04 2.5412e-03 - 3.5400e-03 -8.2974e+00 2.0024e-01 7.9976e-01 9.0898e-01 9.1023e-02 2.1727e-04 2.9726e-03 6.3874e-04 2.5512e-03 - 3.5500e-03 -8.2974e+00 1.9961e-01 8.0039e-01 9.0898e-01 9.1023e-02 2.1560e-04 2.9843e-03 6.3874e-04 2.5612e-03 - 3.5600e-03 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2.6512e-03 - 3.6500e-03 -8.2974e+00 1.9356e-01 8.0644e-01 9.0898e-01 9.1023e-02 1.9894e-04 3.1010e-03 6.3874e-04 2.6612e-03 - 3.6600e-03 -8.2974e+00 1.9298e-01 8.0702e-01 9.0898e-01 9.1023e-02 1.9727e-04 3.1126e-03 6.3874e-04 2.6712e-03 - 3.6700e-03 -8.2974e+00 1.9240e-01 8.0760e-01 9.0898e-01 9.1023e-02 1.9561e-04 3.1243e-03 6.3874e-04 2.6812e-03 - 3.6800e-03 -8.2974e+00 1.9182e-01 8.0818e-01 9.0898e-01 9.1023e-02 1.9394e-04 3.1360e-03 6.3874e-04 2.6912e-03 - 3.6900e-03 -8.2974e+00 1.9125e-01 8.0875e-01 9.0898e-01 9.1023e-02 1.9227e-04 3.1476e-03 6.3874e-04 2.7012e-03 - 3.7000e-03 -8.2974e+00 1.9068e-01 8.0932e-01 9.0898e-01 9.1023e-02 1.9061e-04 3.1593e-03 6.3874e-04 2.7112e-03 - 3.7100e-03 -8.2974e+00 1.9011e-01 8.0989e-01 9.0898e-01 9.1023e-02 1.8894e-04 3.1710e-03 6.3874e-04 2.7212e-03 - 3.7200e-03 -8.2974e+00 1.8954e-01 8.1046e-01 9.0898e-01 9.1023e-02 1.8727e-04 3.1826e-03 6.3874e-04 2.7312e-03 - 3.7300e-03 -8.2974e+00 1.8898e-01 8.1102e-01 9.0898e-01 9.1023e-02 1.8561e-04 3.1943e-03 6.3874e-04 2.7412e-03 - 3.7400e-03 -8.2974e+00 1.8843e-01 8.1157e-01 9.0898e-01 9.1023e-02 1.8394e-04 3.2060e-03 6.3874e-04 2.7512e-03 - 3.7500e-03 -8.2974e+00 1.8787e-01 8.1213e-01 9.0898e-01 9.1023e-02 1.8228e-04 3.2176e-03 6.3874e-04 2.7612e-03 - 3.7600e-03 -8.2974e+00 1.8732e-01 8.1268e-01 9.0898e-01 9.1023e-02 1.8061e-04 3.2293e-03 6.3874e-04 2.7712e-03 - 3.7700e-03 -8.2974e+00 1.8677e-01 8.1323e-01 9.0898e-01 9.1023e-02 1.7894e-04 3.2410e-03 6.3874e-04 2.7812e-03 - 3.7800e-03 -8.2974e+00 1.8623e-01 8.1377e-01 9.0898e-01 9.1023e-02 1.7728e-04 3.2526e-03 6.3874e-04 2.7912e-03 - 3.7900e-03 -8.2974e+00 1.8569e-01 8.1431e-01 9.0898e-01 9.1023e-02 1.7561e-04 3.2643e-03 6.3874e-04 2.8012e-03 - 3.8000e-03 -8.2974e+00 1.8515e-01 8.1485e-01 9.0898e-01 9.1023e-02 1.7394e-04 3.2760e-03 6.3874e-04 2.8112e-03 - 3.8100e-03 -8.2974e+00 1.8461e-01 8.1539e-01 9.0898e-01 9.1023e-02 1.7228e-04 3.2876e-03 6.3874e-04 2.8212e-03 - 3.8200e-03 -8.2974e+00 1.8408e-01 8.1592e-01 9.0898e-01 9.1023e-02 1.7061e-04 3.2993e-03 6.3874e-04 2.8312e-03 - 3.8300e-03 -8.2974e+00 1.8355e-01 8.1645e-01 9.0898e-01 9.1023e-02 1.6895e-04 3.3109e-03 6.3874e-04 2.8412e-03 - 3.8400e-03 -8.2974e+00 1.8303e-01 8.1697e-01 9.0898e-01 9.1023e-02 1.6728e-04 3.3226e-03 6.3874e-04 2.8512e-03 - 3.8500e-03 -8.2974e+00 1.8250e-01 8.1750e-01 9.0898e-01 9.1023e-02 1.6561e-04 3.3343e-03 6.3874e-04 2.8612e-03 - 3.8600e-03 -8.2974e+00 1.8198e-01 8.1802e-01 9.0898e-01 9.1023e-02 1.6395e-04 3.3459e-03 6.3874e-04 2.8712e-03 - 3.8700e-03 -8.2974e+00 1.8147e-01 8.1853e-01 9.0898e-01 9.1023e-02 1.6228e-04 3.3576e-03 6.3874e-04 2.8812e-03 - 3.8800e-03 -8.2974e+00 1.8095e-01 8.1905e-01 9.0898e-01 9.1023e-02 1.6061e-04 3.3693e-03 6.3874e-04 2.8912e-03 - 3.8900e-03 -8.2974e+00 1.8044e-01 8.1956e-01 9.0898e-01 9.1023e-02 1.5895e-04 3.3809e-03 6.3874e-04 2.9012e-03 - 3.9000e-03 -8.2974e+00 1.7993e-01 8.2007e-01 9.0898e-01 9.1023e-02 1.5728e-04 3.3926e-03 6.3874e-04 2.9112e-03 - 3.9100e-03 -8.2974e+00 1.7943e-01 8.2057e-01 9.0898e-01 9.1023e-02 1.5562e-04 3.4043e-03 6.3874e-04 2.9212e-03 - 3.9200e-03 -8.2974e+00 1.7892e-01 8.2108e-01 9.0898e-01 9.1023e-02 1.5395e-04 3.4159e-03 6.3874e-04 2.9312e-03 - 3.9300e-03 -8.2974e+00 1.7842e-01 8.2158e-01 9.0898e-01 9.1023e-02 1.5228e-04 3.4276e-03 6.3874e-04 2.9412e-03 - 3.9400e-03 -8.2974e+00 1.7793e-01 8.2207e-01 9.0898e-01 9.1023e-02 1.5062e-04 3.4393e-03 6.3874e-04 2.9512e-03 - 3.9500e-03 -8.2974e+00 1.7743e-01 8.2257e-01 9.0898e-01 9.1023e-02 1.4895e-04 3.4509e-03 6.3874e-04 2.9612e-03 - 3.9600e-03 -8.2974e+00 1.7694e-01 8.2306e-01 9.0898e-01 9.1023e-02 1.4729e-04 3.4626e-03 6.3874e-04 2.9712e-03 - 3.9700e-03 -8.2974e+00 1.7645e-01 8.2355e-01 9.0898e-01 9.1023e-02 1.4562e-04 3.4743e-03 6.3874e-04 2.9812e-03 - 3.9800e-03 -8.2974e+00 1.7597e-01 8.2403e-01 9.0898e-01 9.1023e-02 1.4395e-04 3.4859e-03 6.3874e-04 2.9912e-03 - 3.9900e-03 -8.2974e+00 1.7548e-01 8.2452e-01 9.0898e-01 9.1023e-02 1.4229e-04 3.4976e-03 6.3874e-04 3.0012e-03 - 4.0000e-03 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3.0912e-03 - 4.0900e-03 -8.2974e+00 1.7079e-01 8.2921e-01 9.0898e-01 9.1023e-02 1.2562e-04 3.6143e-03 6.3874e-04 3.1012e-03 - 4.1000e-03 -8.2974e+00 1.7034e-01 8.2966e-01 9.0898e-01 9.1023e-02 1.2396e-04 3.6259e-03 6.3874e-04 3.1112e-03 - 4.1100e-03 -8.2974e+00 1.6988e-01 8.3012e-01 9.0898e-01 9.1023e-02 1.2229e-04 3.6376e-03 6.3874e-04 3.1212e-03 - 4.1200e-03 -8.2974e+00 1.6943e-01 8.3057e-01 9.0898e-01 9.1023e-02 1.2063e-04 3.6493e-03 6.3874e-04 3.1312e-03 - 4.1300e-03 -8.2974e+00 1.6898e-01 8.3102e-01 9.0898e-01 9.1023e-02 1.1896e-04 3.6609e-03 6.3874e-04 3.1412e-03 - 4.1400e-03 -8.2974e+00 1.6854e-01 8.3146e-01 9.0898e-01 9.1023e-02 1.1729e-04 3.6726e-03 6.3874e-04 3.1512e-03 - 4.1500e-03 -8.2974e+00 1.6809e-01 8.3191e-01 9.0898e-01 9.1023e-02 1.1563e-04 3.6843e-03 6.3874e-04 3.1612e-03 - 4.1600e-03 -8.2974e+00 1.6765e-01 8.3235e-01 9.0898e-01 9.1023e-02 1.1396e-04 3.6959e-03 6.3874e-04 3.1712e-03 - 4.1700e-03 -8.2974e+00 1.6721e-01 8.3279e-01 9.0898e-01 9.1023e-02 1.1230e-04 3.7076e-03 6.3874e-04 3.1812e-03 - 4.1800e-03 -8.2974e+00 1.6678e-01 8.3322e-01 9.0898e-01 9.1023e-02 1.1063e-04 3.7193e-03 6.3874e-04 3.1912e-03 - 4.1900e-03 -8.2974e+00 1.6634e-01 8.3366e-01 9.0898e-01 9.1023e-02 1.0896e-04 3.7309e-03 6.3874e-04 3.2012e-03 - 4.2000e-03 -8.2974e+00 1.6591e-01 8.3409e-01 9.0898e-01 9.1023e-02 1.0730e-04 3.7426e-03 6.3874e-04 3.2112e-03 - 4.2100e-03 -8.2974e+00 1.6548e-01 8.3452e-01 9.0898e-01 9.1023e-02 1.0563e-04 3.7543e-03 6.3874e-04 3.2212e-03 - 4.2200e-03 -8.2974e+00 1.6505e-01 8.3495e-01 9.0898e-01 9.1023e-02 1.0396e-04 3.7659e-03 6.3874e-04 3.2312e-03 - 4.2300e-03 -8.2974e+00 1.6463e-01 8.3537e-01 9.0898e-01 9.1023e-02 1.0230e-04 3.7776e-03 6.3874e-04 3.2412e-03 - 4.2400e-03 -8.2974e+00 1.6421e-01 8.3579e-01 9.0898e-01 9.1023e-02 1.0063e-04 3.7893e-03 6.3874e-04 3.2512e-03 - 4.2500e-03 -8.2974e+00 1.6378e-01 8.3622e-01 9.0898e-01 9.1023e-02 9.8965e-05 3.8009e-03 6.3874e-04 3.2612e-03 - 4.2600e-03 -8.2974e+00 1.6337e-01 8.3663e-01 9.0898e-01 9.1023e-02 9.7299e-05 3.8126e-03 6.3874e-04 3.2712e-03 - 4.2700e-03 -8.2974e+00 1.6295e-01 8.3705e-01 9.0898e-01 9.1023e-02 9.5633e-05 3.8243e-03 6.3874e-04 3.2812e-03 - 4.2800e-03 -8.2974e+00 1.6253e-01 8.3747e-01 9.0898e-01 9.1023e-02 9.3967e-05 3.8359e-03 6.3874e-04 3.2912e-03 - 4.2900e-03 -8.2974e+00 1.6212e-01 8.3788e-01 9.0898e-01 9.1023e-02 9.2301e-05 3.8476e-03 6.3874e-04 3.3012e-03 - 4.3000e-03 -8.2974e+00 1.6171e-01 8.3829e-01 9.0898e-01 9.1023e-02 9.0634e-05 3.8593e-03 6.3874e-04 3.3112e-03 - 4.3100e-03 -8.2974e+00 1.6130e-01 8.3870e-01 9.0898e-01 9.1023e-02 8.8968e-05 3.8709e-03 6.3874e-04 3.3212e-03 - 4.3200e-03 -8.2974e+00 1.6090e-01 8.3910e-01 9.0898e-01 9.1023e-02 8.7302e-05 3.8826e-03 6.3874e-04 3.3312e-03 - 4.3300e-03 -8.2974e+00 1.6049e-01 8.3951e-01 9.0898e-01 9.1023e-02 8.5636e-05 3.8943e-03 6.3874e-04 3.3412e-03 - 4.3400e-03 -8.2974e+00 1.6009e-01 8.3991e-01 9.0898e-01 9.1023e-02 8.3970e-05 3.9059e-03 6.3874e-04 3.3512e-03 - 4.3500e-03 -8.2974e+00 1.5969e-01 8.4031e-01 9.0898e-01 9.1023e-02 8.2303e-05 3.9176e-03 6.3874e-04 3.3612e-03 - 4.3600e-03 -8.2974e+00 1.5929e-01 8.4071e-01 9.0898e-01 9.1023e-02 8.0637e-05 3.9293e-03 6.3874e-04 3.3712e-03 - 4.3700e-03 -8.2974e+00 1.5890e-01 8.4110e-01 9.0898e-01 9.1023e-02 7.8971e-05 3.9409e-03 6.3874e-04 3.3812e-03 - 4.3800e-03 -8.2974e+00 1.5850e-01 8.4150e-01 9.0898e-01 9.1023e-02 7.7305e-05 3.9526e-03 6.3874e-04 3.3912e-03 - 4.3900e-03 -8.2974e+00 1.5811e-01 8.4189e-01 9.0898e-01 9.1023e-02 7.5639e-05 3.9643e-03 6.3874e-04 3.4012e-03 - 4.4000e-03 -8.2974e+00 1.5772e-01 8.4228e-01 9.0898e-01 9.1023e-02 7.3972e-05 3.9759e-03 6.3874e-04 3.4112e-03 - 4.4100e-03 -8.2974e+00 1.5733e-01 8.4267e-01 9.0898e-01 9.1023e-02 7.2306e-05 3.9876e-03 6.3874e-04 3.4212e-03 - 4.4200e-03 -8.2974e+00 1.5694e-01 8.4306e-01 9.0898e-01 9.1023e-02 7.0640e-05 3.9993e-03 6.3874e-04 3.4312e-03 - 4.4300e-03 -8.2974e+00 1.5656e-01 8.4344e-01 9.0898e-01 9.1023e-02 6.8974e-05 4.0109e-03 6.3874e-04 3.4412e-03 - 4.4400e-03 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3.5312e-03 - 4.5300e-03 -8.2974e+00 1.5281e-01 8.4719e-01 9.0898e-01 9.1023e-02 5.2312e-05 4.1276e-03 6.3874e-04 3.5412e-03 - 4.5400e-03 -8.2974e+00 1.5245e-01 8.4755e-01 9.0898e-01 9.1023e-02 5.0646e-05 4.1392e-03 6.3874e-04 3.5512e-03 - 4.5500e-03 -8.2974e+00 1.5209e-01 8.4791e-01 9.0898e-01 9.1023e-02 4.8979e-05 4.1509e-03 6.3874e-04 3.5612e-03 - 4.5600e-03 -8.2974e+00 1.5172e-01 8.4828e-01 9.0898e-01 9.1023e-02 4.7313e-05 4.1626e-03 6.3874e-04 3.5712e-03 - 4.5700e-03 -8.2974e+00 1.5136e-01 8.4864e-01 9.0898e-01 9.1023e-02 4.5647e-05 4.1742e-03 6.3874e-04 3.5812e-03 - 4.5800e-03 -8.2974e+00 1.5101e-01 8.4899e-01 9.0898e-01 9.1023e-02 4.3981e-05 4.1859e-03 6.3874e-04 3.5912e-03 - 4.5900e-03 -8.2974e+00 1.5065e-01 8.4935e-01 9.0898e-01 9.1023e-02 4.2315e-05 4.1976e-03 6.3874e-04 3.6012e-03 - 4.6000e-03 -8.2974e+00 1.5030e-01 8.4970e-01 9.0898e-01 9.1023e-02 4.0648e-05 4.2092e-03 6.3874e-04 3.6112e-03 - 4.6100e-03 -8.2974e+00 1.4994e-01 8.5006e-01 9.0898e-01 9.1023e-02 3.8982e-05 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-9.2528e+00 1.0135e-03 9.9899e-01 3.9609e-02 9.6039e-01 1.0000e-10 1.0000e-10 9.7346e-03 9.5953e+00 + 9.7000e+00 -9.2530e+00 1.0032e-03 9.9900e-01 3.9222e-02 9.6078e-01 1.0000e-10 1.0000e-10 9.7365e-03 9.6953e+00 + 9.8000e+00 -9.2531e+00 9.9320e-04 9.9901e-01 3.8843e-02 9.6116e-01 1.0000e-10 1.0000e-10 9.7384e-03 9.7953e+00 + 9.9000e+00 -9.2533e+00 9.8336e-04 9.9902e-01 3.8472e-02 9.6153e-01 1.0000e-10 1.0000e-10 9.7402e-03 9.8953e+00 + 1.0000e+01 -9.2535e+00 9.7371e-04 9.9903e-01 3.8107e-02 9.6189e-01 1.0000e-10 1.0000e-10 9.7420e-03 9.9953e+00 diff --git a/phreeqc3-examples/ex11.out b/phreeqc3-examples/ex11.out index b95f8075..c9b25c64 100644 --- a/phreeqc3-examples/ex11.out +++ b/phreeqc3-examples/ex11.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -59,16 +60,16 @@ Initial solution 0. CaCl2 pH = 6.995 Charge balance pe = 13.632 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 152 + Specific Conductance (µS/cm, 25°C) = 155 Density (g/cm³) = 0.99710 Volume (L) = 1.00298 Viscosity (mPa s) = 0.89067 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.687e-21 + Total alkalinity (eq/kg) = -1.854e-20 Temperature (°C) = 25.00 - Electrical balance (eq) = 4.260e-18 + Electrical balance (eq) = 2.979e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110124e+02 @@ -125,9 +126,9 @@ Initial solution 1. Initial solution for column Activity of water = 1.000 Ionic strength (mol/kgw) = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.247e-19 + Total alkalinity (eq/kg) = -1.017e-18 Temperature (°C) = 25.00 - Electrical balance (eq) = -9.243e-17 + Electrical balance (eq) = -9.088e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 (7 overall) Total H = 1.110124e+02 diff --git a/phreeqc3-examples/ex11trn.sel b/phreeqc3-examples/ex11trn.sel index 3b0c3ea9..c1c2d809 100644 --- a/phreeqc3-examples/ex11trn.sel +++ b/phreeqc3-examples/ex11trn.sel @@ -7,96 +7,96 @@ 5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01 6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01 7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01 - 8 1.000000000001e-03 3.099695935215e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01 - 9 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EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/phreeqc3-examples/ex12.sel b/phreeqc3-examples/ex12.sel index 3aeab6d2..5bafa096 100644 --- a/phreeqc3-examples/ex12.sel +++ b/phreeqc3-examples/ex12.sel @@ -2,7 +2,7 @@ -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 + 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0.166666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.499999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 @@ -63,64 +63,64 @@ 19.1666 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4.187235209478e-03 - 10.5 6.734356349056e-08 6.676736728834e-08 2.399999993323e+01 6.195716015130e-03 - 10.8333 2.402639314420e-07 2.383343475330e-07 2.399999976165e+01 9.768664014259e-03 - 11.1667 8.242843018529e-07 8.180891310089e-07 2.399999918189e+01 1.557505013667e-02 - 11.5 2.716922549622e-06 2.697877300180e-06 2.399999730209e+01 2.462264894765e-02 - 11.8333 8.598959192629e-06 8.542946913497e-06 2.399999145700e+01 3.834165440595e-02 - 12.1667 2.611819663843e-05 2.596074280449e-05 2.399997403917e+01 5.868305693760e-02 - 12.5 7.608967015818e-05 7.566701745603e-05 2.399992433285e+01 8.822247450201e-02 - 12.8333 2.124941138159e-04 2.114118449121e-04 2.399978858796e+01 1.302558794738e-01 - 13.1667 5.685367828663e-04 5.658959587677e-04 2.399943410375e+01 1.888688939345e-01 - 13.5 1.456506511045e-03 1.450373187820e-03 2.399854962640e+01 2.689568433456e-01 - 13.8333 3.570772369452e-03 3.557230846963e-03 2.399644276858e+01 3.761696764504e-01 - 14.1667 8.372702446682e-03 8.344318209107e-03 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4.041047732561e+00 + 17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608377e+00 + 17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898756e+00 + 18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00 + 18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00 + 18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769770e+00 + 19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340318e+00 + 19.5 1.189711477283e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00 + 19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188889e+00 diff --git a/phreeqc3-examples/ex12a.out b/phreeqc3-examples/ex12a.out index a208c7c7..f8fc81e7 100644 --- a/phreeqc3-examples/ex12a.out +++ b/phreeqc3-examples/ex12a.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/phreeqc3-examples/ex12a.sel b/phreeqc3-examples/ex12a.sel index 737186d3..ed20e23d 100644 --- a/phreeqc3-examples/ex12a.sel +++ b/phreeqc3-examples/ex12a.sel @@ -1,5 +1,5 @@ dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na - 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 + 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 @@ -20,17 +20,17 @@ 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 -2.401100845928e-11 -2.401057130896e-11 - 0.5 1.686181418415e+01 1.686133609178e+01 7.138663899854e+00 2.011377529319e+01 4.381717848272e-06 5.068336357383e-04 - 1.5 6.421492325960e+00 6.419558988193e+00 1.758044099841e+01 1.294968671941e+01 1.730376475858e-05 5.127073405275e-04 - 2.5 1.759908541854e+00 1.758534659760e+00 2.224146533044e+01 7.342808261289e+00 3.561257293223e-05 9.186006160917e-05 - 3.5 3.571924631562e-01 3.567054178267e-01 2.364329457694e+01 3.623408283677e+00 4.959925524357e-05 -3.682506955372e-05 - 4.5 5.490209781371e-02 5.479279662420e-02 2.394520720114e+01 1.538555967128e+00 5.006313596798e-05 -1.968447681420e-05 - 5.5 6.484238380348e-03 6.467124487003e-03 2.399353287476e+01 5.556625533108e-01 3.820767165765e-05 -4.051252484619e-06 - 6.5 5.926340095484e-04 5.906785140034e-04 2.399940932133e+01 1.684990632467e-01 2.262672987214e-05 -4.873052767781e-07 - 7.5 4.190926756604e-05 4.174299654829e-05 2.399995825704e+01 4.224784404202e-02 1.054699173426e-05 -3.900783491554e-08 - 8.5 2.276345750780e-06 2.265781717013e-06 2.399999773430e+01 8.664946370890e-03 3.823149392512e-06 -2.221207693064e-09 - 9.5 1.396593677778e-07 1.389123928276e-07 2.399999986118e+01 2.055609847092e-03 + 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11 + 0.5 1.686181418415e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04 + 1.5 6.421492325960e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04 + 2.5 1.759908541854e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161037e-05 + 3.5 3.571924631562e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05 + 4.5 5.490209781371e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05 + 5.5 6.484238380348e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06 + 6.5 5.926340095484e-04 5.906785140029e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07 + 7.5 4.190926756604e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08 + 8.5 2.276345750780e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09 + 9.5 1.396593677778e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03 10.5 1.138869021831e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03 11.5 2.090811414205e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02 12.5 2.951795282278e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02 @@ -101,44 +101,44 @@ 19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 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11.1667 8.242629300769e-07 8.180679126565e-07 2.399999918191e+01 1.557488011882e-02 + 11.1667 8.242629300769e-07 8.180679126564e-07 2.399999918191e+01 1.557488011882e-02 11.5 2.716856871595e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02 11.8333 8.598766106045e-06 8.542755015542e-06 2.399999145719e+01 3.834130428025e-02 12.1667 2.611765408526e-05 2.596020332212e-05 2.399997403971e+01 5.868256892109e-02 - 12.5 7.608821445992e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02 + 12.5 7.608821445992e-05 7.566556929142e-05 2.399992433429e+01 8.822180939210e-02 12.8333 2.124903882618e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01 13.1667 5.685276979853e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01 13.5 1.456485427866e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01 diff --git a/phreeqc3-examples/ex13a.out b/phreeqc3-examples/ex13a.out index 687ebc49..566b957b 100644 --- a/phreeqc3-examples/ex13a.out +++ b/phreeqc3-examples/ex13a.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -141,7 +142,7 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -227,7 +228,7 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -255,7 +256,7 @@ H(0) 0.000e+00 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 diff --git a/phreeqc3-examples/ex13ac.out b/phreeqc3-examples/ex13ac.out index c1ffbb60..6d99ba6b 100644 --- a/phreeqc3-examples/ex13ac.out +++ b/phreeqc3-examples/ex13ac.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -141,7 +142,7 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -227,7 +228,7 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -255,7 +256,7 @@ H(0) 0.000e+00 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 diff --git a/phreeqc3-examples/ex13b.out b/phreeqc3-examples/ex13b.out index d3c45b2c..83257bbb 100644 --- a/phreeqc3-examples/ex13b.out +++ b/phreeqc3-examples/ex13b.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -141,7 +142,7 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -227,7 +228,7 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -255,7 +256,7 @@ H(0) 0.000e+00 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 diff --git a/phreeqc3-examples/ex13c.out b/phreeqc3-examples/ex13c.out index 5b39c4a4..5102e6e4 100644 --- a/phreeqc3-examples/ex13c.out +++ b/phreeqc3-examples/ex13c.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -141,7 +142,7 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -227,7 +228,7 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -255,7 +256,7 @@ H(0) 0.000e+00 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 diff --git a/phreeqc3-examples/ex14.out b/phreeqc3-examples/ex14.out index f83c0560..71a465f4 100644 --- a/phreeqc3-examples/ex14.out +++ b/phreeqc3-examples/ex14.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -87,21 +88,21 @@ Initial solution 1. Brine pH = 5.713 pe = 14.962 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 264118 - Density (g/cm³) = 1.21637 - Volume (L) = 1.13692 - Viscosity (mPa s) = 1.95530 + Specific Conductance (µS/cm, 25°C) = 243000 + Density (g/cm³) = 1.21629 + Volume (L) = 1.13700 + Viscosity (mPa s) = 1.95441 Activity of water = 0.785 - Ionic strength (mol/kgw) = 7.269e+00 + Ionic strength (mol/kgw) = 7.270e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.725e-03 + Total alkalinity (eq/kg) = 3.608e-03 Total CO2 (mol/kg) = 3.960e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.164e-15 + Electrical balance (eq) = -3.249e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 - Total H = 1.110162e+02 - Total O = 5.553686e+01 + Iterations = 14 + Total H = 1.110160e+02 + Total O = 5.553674e+01 ----------------------------Distribution of species---------------------------- @@ -113,83 +114,83 @@ Initial solution 1. Brine H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) - H3AsO4 8.668e-12 4.623e-11 -11.062 -10.335 0.727 (0) - HAsO4-2 8.510e-12 7.778e-09 -11.070 -8.109 2.961 (0) - AsO4-3 2.765e-21 1.270e-14 -20.558 -13.896 6.662 (0) + H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0) + HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0) + AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.672 -143.945 0.727 35.46 + CH4 0.000e+00 0.000e+00 -144.496 -143.769 0.727 35.46 C(4) 3.960e-03 - CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08 - MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01 - CO2 2.346e-04 7.083e-04 -3.630 -3.150 0.480 34.43 - HCO3- 2.207e-04 1.276e-04 -3.656 -3.894 -0.238 36.42 - NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00 - CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60 - MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09 - CO3-2 2.763e-08 3.091e-09 -7.559 -8.510 -0.951 9.50 - (CO2)2 1.727e-09 9.208e-09 -8.763 -8.036 0.727 68.87 + MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 + CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05 + CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43 + HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32 + NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 + CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 + MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 + CO3-2 4.143e-08 4.635e-09 -7.383 -8.334 -0.951 10.19 + (CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87 Ca 4.655e-01 - Ca+2 4.635e-01 7.115e-01 -0.334 -0.148 0.186 -13.79 - CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08 - CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50 - CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60 - CaOH+ 8.702e-09 4.785e-08 -8.060 -7.320 0.740 (0) - CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0) + Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79 + CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05 + CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 + CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 + CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 0.740 (0) + CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 Mg 1.609e-01 - Mg+2 1.593e-01 5.239e-01 -0.798 -0.281 0.517 -17.22 - MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01 - MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83 - MgOH+ 1.231e-06 7.707e-07 -5.910 -6.113 -0.204 (0) - MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09 - Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47 + Mg+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22 + MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 + MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 + MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0) + MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 + Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 Na 5.402e+00 - Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52 - NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00 - NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00 + Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 + NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0) -O(0) 9.586e-05 +O(0) 9.585e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -141.880 -141.153 0.727 36.27 - HS- 0.000e+00 0.000e+00 -142.046 -142.382 -0.335 23.12 - S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0) - (H2S)2 0.000e+00 0.000e+00 -284.311 -283.584 0.727 30.09 + H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27 + HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12 + S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) + (H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09 S(6) 4.725e-03 - NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00 - CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50 - SO4-2 9.132e-05 4.534e-06 -4.039 -5.344 -1.304 24.85 - MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83 - Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47 - CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0) - HSO4- 1.553e-10 8.536e-10 -9.809 -9.069 0.740 42.16 + NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 + CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 + SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 + MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 + Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 + CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) + HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.21 -5.49 -4.28 CaSO4 - Aragonite -0.32 -8.66 -8.34 CaCO3 - Calcite -0.18 -8.66 -8.48 CaCO3 - CH4(g) -141.14 -143.95 -2.80 CH4 - CO2(g) -1.68 -3.15 -1.47 CO2 - Dolomite -0.36 -17.45 -17.08 CaMg(CO3)2 - Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O - Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O + Anhydrite -0.74 -5.01 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -140.97 -143.77 -2.80 CH4 + CO2(g) -1.51 -2.97 -1.47 CO2 + Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2 + Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O + Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -140.16 -148.09 -7.94 H2S + H2S(g) -139.68 -147.62 -7.94 H2S Halite 0.08 1.65 1.57 NaCl - Hexahydrite -4.69 -6.26 -1.57 MgSO4:6H2O - Kieserite -4.57 -5.73 -1.16 MgSO4:H2O - Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O + Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O + Kieserite -4.09 -5.26 -1.16 MgSO4:H2O + Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 - Sulfur -104.69 -99.80 4.88 S - Thenardite -2.98 -3.28 -0.30 Na2SO4 + Sulfur -104.21 -99.33 4.88 S + Thenardite -2.51 -2.81 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -229,128 +230,128 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e-01 1.049e-01 4.907e-03 -Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.489e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 1.065e-01 6.536e-03 +Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles As 2.500e-08 2.500e-08 - C 4.031e-03 4.031e-03 - Ca 4.631e-01 4.631e-01 + C 3.968e-03 3.968e-03 + Ca 4.622e-01 4.622e-01 Cl 6.642e+00 6.642e+00 - Mg 1.634e-01 1.634e-01 + Mg 1.642e-01 1.642e-01 Na 5.402e+00 5.402e+00 S 4.725e-03 4.725e-03 ----------------------------Description of solution---------------------------- - pH = 5.879 Charge balance - pe = 14.796 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 264107 - Density (g/cm³) = 1.21635 - Volume (L) = 1.13691 - Viscosity (mPa s) = 1.95565 + pH = 5.720 Charge balance + pe = 14.955 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 242937 + Density (g/cm³) = 1.21626 + Volume (L) = 1.13699 + Viscosity (mPa s) = 1.95490 Activity of water = 0.785 - Ionic strength (mol/kgw) = 7.269e+00 + Ionic strength (mol/kgw) = 7.270e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.867e-03 - Total CO2 (mol/kg) = 4.031e-03 + Total alkalinity (eq/kg) = 3.625e-03 + Total CO2 (mol/kg) = 3.968e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 7.756e-13 + Electrical balance (eq) = 3.117e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110162e+02 - Total O = 5.553707e+01 + Iterations = 2 + Total H = 1.110160e+02 + Total O = 5.553677e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.882e-06 1.322e-06 -5.725 -5.879 -0.153 0.00 - OH- 1.300e-08 6.005e-09 -7.886 -8.221 -0.335 6.33 + H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00 + OH- 9.023e-09 4.168e-09 -8.045 -8.380 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) - HAsO4-2 1.246e-11 1.139e-08 -10.904 -7.944 2.961 (0) - H3AsO4 5.919e-12 3.157e-11 -11.228 -10.501 0.727 (0) - AsO4-3 5.930e-21 2.724e-14 -20.227 -13.565 6.662 (0) + HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0) + H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0) + AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.824 -144.097 0.727 35.46 -C(4) 4.031e-03 - CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08 - MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01 - HCO3- 2.281e-04 1.319e-04 -3.642 -3.880 -0.238 36.42 - CO2 1.656e-04 5.000e-04 -3.781 -3.301 0.480 34.43 - NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00 + CH4 0.000e+00 0.000e+00 -144.506 -143.780 0.727 35.46 +C(4) 3.968e-03 + MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 + CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05 + CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43 + HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32 + NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 - CO3-2 4.182e-08 4.679e-09 -7.379 -8.330 -0.951 9.50 - (CO2)2 8.605e-10 4.588e-09 -9.065 -8.338 0.727 68.87 -Ca 4.631e-01 - Ca+2 4.610e-01 7.077e-01 -0.336 -0.150 0.186 -13.79 - CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08 - CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50 + CO3-2 4.181e-08 4.678e-09 -7.379 -8.330 -0.951 10.19 + (CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87 +Ca 4.622e-01 + Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79 + CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05 + CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 - CaOH+ 1.267e-08 6.969e-08 -7.897 -7.157 0.740 (0) - CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0) + CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 0.740 (0) + CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 - HCl 1.529e-09 1.897e-06 -8.816 -5.722 3.094 (0) + HCl 2.202e-09 2.734e-06 -8.657 -5.563 3.094 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 -Mg 1.634e-01 - Mg+2 1.617e-01 5.318e-01 -0.791 -0.274 0.517 -17.22 - MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01 - MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83 - MgOH+ 1.831e-06 1.146e-06 -5.737 -5.941 -0.204 (0) +Mg 1.642e-01 + Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22 + MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 + MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 + MgOH+ 1.271e-06 7.954e-07 -5.896 -6.099 -0.204 (0) MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 - Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47 + Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 Na 5.402e+00 - Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52 - NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99 - NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00 - NaOH 1.207e-18 6.438e-18 -17.918 -17.191 0.727 (0) -O(0) 9.586e-05 + Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 + NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 + NaOH 8.380e-19 4.469e-18 -18.077 -17.350 0.727 (0) +O(0) 9.585e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -142.211 -141.484 0.727 36.27 - HS- 0.000e+00 0.000e+00 -142.212 -142.547 -0.335 23.12 - S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0) - (H2S)2 0.000e+00 0.000e+00 -284.974 -284.247 0.727 30.09 + H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27 + HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12 + S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) + (H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09 S(6) 4.725e-03 - NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99 - CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50 - SO4-2 9.132e-05 4.534e-06 -4.039 -5.343 -1.304 24.85 - MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83 - Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47 - CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0) - HSO4- 1.060e-10 5.830e-10 -9.975 -9.234 0.740 42.16 + NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 + CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 + SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 + MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 + Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 + CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) + HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.22 -5.49 -4.28 CaSO4 + Anhydrite -0.74 -5.02 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -141.29 -144.10 -2.80 CH4 - CO2(g) -1.83 -3.30 -1.47 CO2 + CH4(g) -140.98 -143.78 -2.80 CH4 + CO2(g) -1.52 -2.98 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 - Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O - Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O + Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O + Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -140.49 -148.43 -7.94 H2S + H2S(g) -139.70 -147.63 -7.94 H2S Halite 0.08 1.65 1.57 NaCl - Hexahydrite -4.68 -6.25 -1.57 MgSO4:6H2O - Kieserite -4.56 -5.72 -1.16 MgSO4:H2O - Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O + Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O + Kieserite -4.09 -5.25 -1.16 MgSO4:H2O + Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -105.02 -100.14 4.88 S - Thenardite -2.98 -3.28 -0.30 Na2SO4 + Sulfur -104.22 -99.34 4.88 S + Thenardite -2.51 -2.81 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -396,11 +397,11 @@ Surface 1. Diffuse Double Layer Surface-Complexation Model Surf - 5.179e-02 Surface charge, eq - 2.776e-01 sigma, C/m² - 4.071e-02 psi, V - -1.584e+00 -F*psi/RT - 2.051e-01 exp(-F*psi/RT) + 5.630e-02 Surface charge, eq + 3.018e-01 sigma, C/m² + 4.360e-02 psi, V + -1.697e+00 -F*psi/RT + 1.832e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 1.800e+04 m² for 3.000e+01 g @@ -410,12 +411,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH2+ 5.673e-02 0.810 5.673e-02 -1.246 - SurfOH 1.073e-02 0.153 1.073e-02 -1.969 - SurfOHAsO4-3 1.289e-03 0.018 1.289e-03 -2.890 - SurfHAsO4- 1.028e-03 0.015 1.028e-03 -2.988 - SurfH2AsO4 1.759e-04 0.003 1.759e-04 -3.755 - SurfO- 4.649e-05 0.001 4.649e-05 -4.333 + SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226 + SurfOH 8.727e-03 0.125 8.727e-03 -2.059 + SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029 + SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150 + SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686 + SurfO- 2.938e-05 0.000 2.938e-05 -4.532 ------------------ End of simulation. @@ -463,17 +464,17 @@ Initial solution 0. 20 x precipitation pH = 4.600 pe = 16.022 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 82 + Specific Conductance (µS/cm, 25°C) = 81 Density (g/cm³) = 0.99708 Volume (L) = 1.00298 - Viscosity (mPa s) = 0.89051 + Viscosity (mPa s) = 0.89050 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.037e-03 + Ionic strength (mol/kgw) = 1.036e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.630e-05 Total CO2 (mol/kg) = 1.096e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 7.501e-16 + Electrical balance (eq) = 1.978e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -491,53 +492,53 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 C(4) 1.096e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.55 - CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 - MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 - NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00 + HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58 + CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64 + MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 + NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87 - CO3-2 4.106e-13 3.558e-13 -12.387 -12.449 -0.062 -4.07 - CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60 + CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93 + CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Ca 1.916e-04 Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 - CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50 - CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0) - CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 + CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 + CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) + CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64 CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) - CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60 + CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 Cl 1.337e-04 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 Mg 3.580e-05 - Mg+2 3.426e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 - MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83 - Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98 - MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 - MgOH+ 4.450e-12 4.295e-12 -11.352 -11.367 -0.015 (0) + Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 + MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 + Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 + MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 + MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0) MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Na 1.227e-04 - Na+ 1.226e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48 - NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54 - NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00 - NaOH 4.763e-24 4.764e-24 -23.322 -23.322 0.000 (0) + Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48 + NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 + NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 + NaOH 4.751e-24 4.753e-24 -23.323 -23.323 0.000 (0) O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 36.27 - HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60 - S-2 0.000e+00 0.000e+00 -147.887 -147.949 -0.062 (0) - (H2S)2 0.000e+00 0.000e+00 -275.857 -275.857 0.000 30.09 + H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27 + HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60 + S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0) + (H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09 S(6) 2.351e-04 - SO4-2 2.273e-04 1.969e-04 -3.643 -3.706 -0.062 14.79 - CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50 - MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83 - HSO4- 4.985e-07 4.808e-07 -6.302 -6.318 -0.016 40.28 - NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54 - Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98 - CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0) + SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61 + CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 + MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 + HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28 + NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 + Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 + CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) ------------------------------Saturation indices------------------------------- @@ -553,7 +554,7 @@ S(6) 2.351e-04 Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -136.29 -144.23 -7.94 H2S + H2S(g) -136.30 -144.23 -7.94 H2S Halite -9.39 -7.82 1.57 NaCl Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O Kieserite -7.07 -8.23 -1.16 MgSO4:H2O @@ -579,100 +580,100 @@ Using pure phase assemblage 0. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.073e-03 -Calcite 0.00 -8.48 -8.48 1.000e-01 9.968e-02 -3.160e-04 -Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03 +CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.032e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 9.974e-02 -2.569e-04 +Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.132e-03 7.132e-03 - Ca 1.874e-03 1.874e-03 + C 7.051e-03 7.051e-03 + Ca 1.824e-03 1.824e-03 Cl 1.337e-04 1.337e-04 - Mg 1.402e-03 1.402e-03 + Mg 1.411e-03 1.411e-03 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- - pH = 7.048 Charge balance - pe = 13.574 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 588 - Density (g/cm³) = 0.99747 + pH = 7.047 Charge balance + pe = 13.576 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 603 + Density (g/cm³) = 0.99746 Volume (L) = 1.00305 - Viscosity (mPa s) = 0.89326 + Viscosity (mPa s) = 0.89401 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.649e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.070e-03 - Total CO2 (mol/kg) = 7.132e-03 + Total alkalinity (eq/kg) = 5.989e-03 + Total CO2 (mol/kg) = 7.051e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.096e-15 + Electrical balance (eq) = 2.051e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 - Total O = 5.552498e+01 + Total O = 5.552478e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.254e-07 1.130e-07 -6.902 -6.947 -0.045 -4.04 - H+ 9.790e-08 8.953e-08 -7.009 -7.048 -0.039 0.00 + OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04 + H+ 9.823e-08 8.983e-08 -7.008 -7.047 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 -C(4) 7.132e-03 - HCO3- 5.895e-03 5.344e-03 -2.229 -2.272 -0.043 24.65 +C(4) 7.051e-03 + HCO3- 5.875e-03 5.326e-03 -2.231 -2.274 -0.043 24.65 CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 - CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72 - MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 + MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 + CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 4.146e-06 2.799e-06 -5.382 -5.553 -0.171 -3.79 + CO3-2 4.119e-06 2.780e-06 -5.385 -5.556 -0.171 -3.67 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 - NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 + NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 -Ca 1.874e-03 - Ca+2 1.754e-03 1.183e-03 -2.756 -2.927 -0.171 -17.93 - CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72 - CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50 +Ca 1.824e-03 + Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93 + CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69 + CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.427e-09 2.193e-09 -8.615 -8.659 -0.044 (0) - CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0) + CaOH+ 2.435e-09 2.200e-09 -8.613 -8.658 -0.044 (0) + CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 - HCl 3.686e-12 3.721e-12 -11.433 -11.429 0.004 (0) + HCl 3.698e-12 3.733e-12 -11.432 -11.428 0.004 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 -Mg 1.402e-03 - Mg+2 1.310e-03 8.890e-04 -2.883 -3.051 -0.168 -21.62 - MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 - MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83 +Mg 1.411e-03 + Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62 + MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 + MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 - MgOH+ 3.965e-08 3.605e-08 -7.402 -7.443 -0.041 (0) - Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49 + MgOH+ 3.979e-08 3.617e-08 -7.400 -7.442 -0.041 (0) + Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 Na 1.227e-04 - Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 - NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 - NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84 - NaOH 1.247e-21 1.250e-21 -20.904 -20.903 0.001 (0) + Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 + NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 + NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 + NaOH 1.240e-21 1.243e-21 -20.907 -20.906 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.245 -142.290 -0.045 20.67 - H2S 0.000e+00 0.000e+00 -142.397 -142.396 0.001 36.27 - S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0) - (H2S)2 0.000e+00 0.000e+00 -286.071 -286.070 0.001 30.09 + HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 + H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27 + S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) + (H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09 S(6) 2.351e-04 - SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04 - MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83 - CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50 - NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84 - Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49 - HSO4- 1.173e-09 1.059e-09 -8.931 -8.975 -0.044 40.34 - CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0) + SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 + MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 + CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 + NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 + Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 + HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34 + CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) ------------------------------Saturation indices------------------------------- @@ -684,14 +685,14 @@ S(6) 2.351e-04 CH4(g) -140.75 -143.56 -2.80 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 - Epsomite -5.23 -6.97 -1.74 MgSO4:7H2O + Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.40 -149.34 -7.94 H2S - Halite -9.44 -7.87 1.57 NaCl - Hexahydrite -5.40 -6.97 -1.57 MgSO4:6H2O - Kieserite -5.80 -6.97 -1.16 MgSO4:H2O + Halite -9.45 -7.88 1.57 NaCl + Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O + Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Sulfur -106.03 -101.15 4.88 S @@ -942,19 +943,19 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.08 -17.08 1.569e+00 1.569e+00 3.047e-07 +Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 +Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 3.988e-07 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Surf - 2.274e-03 Surface charge, eq - 1.219e-02 sigma, C/m² - 4.736e-02 psi, V - -1.843e+00 -F*psi/RT - 1.583e-01 exp(-F*psi/RT) + 2.452e-03 Surface charge, eq + 1.314e-02 sigma, C/m² + 5.022e-02 psi, V + -1.955e+00 -F*psi/RT + 1.416e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 1.800e+04 m² for 3.000e+01 g @@ -964,12 +965,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH 4.969e-02 0.710 4.969e-02 -1.304 - SurfOH2+ 1.374e-02 0.196 1.374e-02 -1.862 - SurfO- 4.117e-03 0.059 4.117e-03 -2.385 - SurfOHAsO4-3 2.448e-03 0.035 2.448e-03 -2.611 - SurfHAsO4- 4.191e-06 0.000 4.191e-06 -5.378 - SurfH2AsO4 3.750e-08 0.000 3.750e-08 -7.426 + SurfOH 5.085e-02 0.726 5.086e-02 -1.294 + SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899 + SurfO- 4.692e-03 0.067 4.693e-03 -2.329 + SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738 + SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598 + SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694 -----------------------------Exchange composition------------------------------ @@ -978,124 +979,124 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.379e-01 6.758e-01 6.758e-01 -0.171 - MgX2 1.616e-01 3.232e-01 3.232e-01 -0.168 - NaX 9.585e-04 9.585e-04 9.585e-04 -0.043 + CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171 + MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168 + NaX 9.536e-04 9.536e-04 9.536e-04 -0.043 -----------------------------Solution composition------------------------------ Elements Molality Moles - As 3.503e-10 3.503e-10 - C 7.132e-03 7.131e-03 - Ca 1.862e-03 1.861e-03 + As 1.837e-10 1.837e-10 + C 7.050e-03 7.050e-03 + Ca 1.803e-03 1.803e-03 Cl 1.337e-04 1.337e-04 - Mg 1.414e-03 1.414e-03 + Mg 1.431e-03 1.431e-03 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- - pH = 7.048 Charge balance - pe = 13.574 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 588 - Density (g/cm³) = 0.99747 + pH = 7.046 Charge balance + pe = 13.576 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 602 + Density (g/cm³) = 0.99746 Volume (L) = 1.00305 - Viscosity (mPa s) = 0.89326 + Viscosity (mPa s) = 0.89401 Activity of water = 1.000 - Ionic strength (mol/kgw) = 9.647e-03 + Ionic strength (mol/kgw) = 9.645e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.069e-03 - Total CO2 (mol/kg) = 7.132e-03 + Total alkalinity (eq/kg) = 5.987e-03 + Total CO2 (mol/kg) = 7.050e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.593e-09 + Electrical balance (eq) = 7.167e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 + Iterations = 11 Total H = 1.110125e+02 - Total O = 5.552498e+01 + Total O = 5.552477e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.253e-07 1.129e-07 -6.902 -6.947 -0.045 -4.04 - H+ 9.797e-08 8.960e-08 -7.009 -7.048 -0.039 0.00 + OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04 + H+ 9.833e-08 8.993e-08 -7.007 -7.046 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -As 3.503e-10 - HAsO4-2 2.186e-10 1.456e-10 -9.660 -9.837 -0.177 (0) - H2AsO4- 1.317e-10 1.190e-10 -9.880 -9.925 -0.044 (0) - AsO4-3 1.282e-14 5.138e-15 -13.892 -14.289 -0.397 (0) - H3AsO4 1.848e-15 1.852e-15 -14.733 -14.732 0.001 (0) +As 1.837e-10 + HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0) + H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0) + AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0) + H3AsO4 9.752e-16 9.773e-16 -15.011 -15.010 0.001 (0) C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 -C(4) 7.132e-03 - HCO3- 5.894e-03 5.343e-03 -2.230 -2.272 -0.043 24.65 - CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.001 34.43 - CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72 - MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53 - CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60 - CO3-2 4.143e-06 2.797e-06 -5.383 -5.553 -0.171 -3.79 - MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09 - NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 - (CO2)2 2.122e-08 2.127e-08 -7.673 -7.672 0.001 68.87 -Ca 1.862e-03 - Ca+2 1.742e-03 1.175e-03 -2.759 -2.930 -0.171 -17.93 - CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72 - CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50 - CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60 - CaOH+ 2.410e-09 2.177e-09 -8.618 -8.662 -0.044 (0) - CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0) +C(4) 7.050e-03 + HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65 + CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43 + MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 + CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69 + CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 + CO3-2 4.113e-06 2.776e-06 -5.386 -5.557 -0.171 -3.67 + MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 + NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 + (CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87 +Ca 1.803e-03 + Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93 + CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69 + CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 + CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 + CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0) + CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 - HCl 3.688e-12 3.723e-12 -11.433 -11.429 0.004 (0) + HCl 3.702e-12 3.737e-12 -11.432 -11.427 0.004 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 -Mg 1.414e-03 - Mg+2 1.321e-03 8.965e-04 -2.879 -3.047 -0.168 -21.62 - MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53 - MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83 - MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09 - MgOH+ 3.996e-08 3.632e-08 -7.398 -7.440 -0.041 (0) - Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49 +Mg 1.431e-03 + Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62 + MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 + MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 + MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 + MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0) + Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 Na 1.227e-04 - Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 - NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 - NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84 - NaOH 1.246e-21 1.249e-21 -20.904 -20.903 0.001 (0) + Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 + NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 + NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 + NaOH 1.239e-21 1.242e-21 -20.907 -20.906 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 - H2S 0.000e+00 0.000e+00 -142.396 -142.395 0.001 36.27 - S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0) - (H2S)2 0.000e+00 0.000e+00 -286.070 -286.069 0.001 30.09 + H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27 + S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) + (H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09 S(6) 2.351e-04 - SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04 - MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83 - CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50 - NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84 - Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49 - HSO4- 1.173e-09 1.060e-09 -8.931 -8.975 -0.044 40.34 - CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0) + SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 + MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 + CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 + NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 + Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 + HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34 + CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -2.57 -6.84 -4.28 CaSO4 - Aragonite -0.15 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Aragonite -0.15 -8.49 -8.34 CaCO3 + Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -140.75 -143.55 -2.80 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O - Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O + Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.40 -149.34 -7.94 H2S - Halite -9.44 -7.87 1.57 NaCl - Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O + Halite -9.45 -7.88 1.57 NaCl + Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 diff --git a/phreeqc3-examples/ex14.sel b/phreeqc3-examples/ex14.sel index bbfcec5b..ee307064 100644 --- a/phreeqc3-examples/ex14.sel +++ b/phreeqc3-examples/ex14.sel @@ -1,202 +1,202 @@ step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs - 1 4.6308e-01 1.6339e-01 5.4020e+00 2.5000e-02 5.8786e+00 0.0000e+00 - 1 3.4327e-04 2.4766e-04 9.3588e-02 1.4981e-03 7.2249e+00 2.4922e+00 - 2 2.8134e-05 1.9155e-05 2.3251e-02 1.7865e-01 8.6678e+00 2.4920e+00 - 3 1.4944e-05 9.4043e-06 1.4415e-02 1.1859e+00 9.1722e+00 2.4908e+00 - 4 1.3035e-05 7.9897e-06 1.2375e-02 2.0059e+00 9.3149e+00 2.4888e+00 - 5 1.2625e-05 7.6873e-06 1.1591e-02 2.3392e+00 9.3565e+00 2.4865e+00 - 6 1.2652e-05 7.7097e-06 1.1203e-02 2.3871e+00 9.3613e+00 2.4841e+00 - 7 1.2855e-05 7.8626e-06 1.0972e-02 2.3063e+00 9.3510e+00 2.4818e+00 - 8 1.3141e-05 8.0776e-06 1.0812e-02 2.1765e+00 9.3343e+00 2.4796e+00 - 9 1.3473e-05 8.3263e-06 1.0686e-02 2.0333e+00 9.3149e+00 2.4776e+00 - 10 1.3833e-05 8.5963e-06 1.0578e-02 1.8915e+00 9.2945e+00 2.4757e+00 - 11 1.4214e-05 8.8822e-06 1.0481e-02 1.7565e+00 9.2738e+00 2.4739e+00 - 12 1.4614e-05 9.1817e-06 1.0391e-02 1.6301e+00 9.2531e+00 2.4723e+00 - 13 1.5031e-05 9.4944e-06 1.0306e-02 1.5127e+00 9.2325e+00 2.4708e+00 - 14 1.5466e-05 9.8202e-06 1.0226e-02 1.4036e+00 9.2119e+00 2.4694e+00 - 15 1.5919e-05 1.0160e-05 1.0151e-02 1.3025e+00 9.1915e+00 2.4681e+00 - 16 1.6391e-05 1.0514e-05 1.0078e-02 1.2086e+00 9.1712e+00 2.4669e+00 - 17 1.6884e-05 1.0884e-05 1.0009e-02 1.1215e+00 9.1510e+00 2.4658e+00 - 18 1.7399e-05 1.1270e-05 9.9436e-03 1.0406e+00 9.1309e+00 2.4647e+00 - 19 1.7937e-05 1.1673e-05 9.8806e-03 9.6530e-01 9.1108e+00 2.4638e+00 - 20 1.8500e-05 1.2095e-05 9.8202e-03 8.9530e-01 9.0907e+00 2.4629e+00 - 21 1.9088e-05 1.2536e-05 9.7623e-03 8.3017e-01 9.0707e+00 2.4620e+00 - 22 1.9705e-05 1.2999e-05 9.7066e-03 7.6955e-01 9.0507e+00 2.4613e+00 - 23 2.0352e-05 1.3483e-05 9.6531e-03 7.1311e-01 9.0306e+00 2.4605e+00 - 24 2.1030e-05 1.3992e-05 9.6016e-03 6.6055e-01 9.0106e+00 2.4599e+00 - 25 2.1742e-05 1.4526e-05 9.5519e-03 6.1160e-01 8.9904e+00 2.4593e+00 - 26 2.2490e-05 1.5086e-05 9.5040e-03 5.6601e-01 8.9703e+00 2.4587e+00 - 27 2.3276e-05 1.5676e-05 9.4577e-03 5.2355e-01 8.9501e+00 2.4582e+00 - 28 2.4103e-05 1.6296e-05 9.4129e-03 4.8400e-01 8.9297e+00 2.4577e+00 - 29 2.4975e-05 1.6950e-05 9.3695e-03 4.4718e-01 8.9094e+00 2.4573e+00 - 30 2.5893e-05 1.7638e-05 9.3274e-03 4.1289e-01 8.8889e+00 2.4568e+00 - 31 2.6861e-05 1.8364e-05 9.2866e-03 3.8098e-01 8.8683e+00 2.4565e+00 - 32 2.7883e-05 1.9130e-05 9.2469e-03 3.5129e-01 8.8475e+00 2.4561e+00 - 33 2.8962e-05 1.9940e-05 9.2083e-03 3.2367e-01 8.8267e+00 2.4558e+00 - 34 3.0104e-05 2.0795e-05 9.1706e-03 2.9799e-01 8.8057e+00 2.4555e+00 - 35 3.1311e-05 2.1701e-05 9.1338e-03 2.7413e-01 8.7845e+00 2.4552e+00 - 36 3.2589e-05 2.2659e-05 9.0978e-03 2.5196e-01 8.7632e+00 2.4550e+00 - 37 3.3944e-05 2.3675e-05 9.0625e-03 2.3138e-01 8.7417e+00 2.4547e+00 - 38 3.5381e-05 2.4752e-05 9.0279e-03 2.1228e-01 8.7200e+00 2.4545e+00 - 39 3.6906e-05 2.5896e-05 8.9938e-03 1.9457e-01 8.6982e+00 2.4543e+00 - 40 3.8527e-05 2.7111e-05 8.9603e-03 1.7817e-01 8.6761e+00 2.4541e+00 - 41 4.0250e-05 2.8404e-05 8.9271e-03 1.6297e-01 8.6538e+00 2.4540e+00 - 42 4.2085e-05 2.9779e-05 8.8942e-03 1.4892e-01 8.6313e+00 2.4538e+00 - 43 4.4039e-05 3.1245e-05 8.8616e-03 1.3593e-01 8.6085e+00 2.4537e+00 - 44 4.6123e-05 3.2808e-05 8.8292e-03 1.2393e-01 8.5856e+00 2.4536e+00 - 45 4.8348e-05 3.4476e-05 8.7967e-03 1.1285e-01 8.5623e+00 2.4535e+00 - 46 5.0725e-05 3.6258e-05 8.7643e-03 1.0265e-01 8.5388e+00 2.4534e+00 - 47 5.3267e-05 3.8165e-05 8.7317e-03 9.3246e-02 8.5150e+00 2.4533e+00 - 48 5.5988e-05 4.0205e-05 8.6989e-03 8.4599e-02 8.4910e+00 2.4532e+00 - 49 5.8905e-05 4.2392e-05 8.6657e-03 7.6655e-02 8.4666e+00 2.4531e+00 - 50 6.2033e-05 4.4738e-05 8.6320e-03 6.9364e-02 8.4420e+00 2.4530e+00 - 51 6.5393e-05 4.7257e-05 8.5977e-03 6.2681e-02 8.4170e+00 2.4530e+00 - 52 6.9004e-05 4.9965e-05 8.5627e-03 5.6563e-02 8.3917e+00 2.4529e+00 - 53 7.2890e-05 5.2879e-05 8.5268e-03 5.0970e-02 8.3661e+00 2.4529e+00 - 54 7.7076e-05 5.6019e-05 8.4899e-03 4.5865e-02 8.3401e+00 2.4528e+00 - 55 8.1590e-05 5.9404e-05 8.4518e-03 4.1211e-02 8.3138e+00 2.4528e+00 - 56 8.6463e-05 6.3058e-05 8.4123e-03 3.6975e-02 8.2872e+00 2.4527e+00 - 57 9.1728e-05 6.7006e-05 8.3712e-03 3.3125e-02 8.2602e+00 2.4527e+00 - 58 9.7424e-05 7.1277e-05 8.3283e-03 2.9633e-02 8.2328e+00 2.4527e+00 - 59 1.0359e-04 7.5902e-05 8.2834e-03 2.6469e-02 8.2051e+00 2.4526e+00 - 60 1.1028e-04 8.0915e-05 8.2362e-03 2.3609e-02 8.1769e+00 2.4526e+00 - 61 1.1753e-04 8.6353e-05 8.1864e-03 2.1027e-02 8.1485e+00 2.4526e+00 - 62 1.2540e-04 9.2259e-05 8.1338e-03 1.8701e-02 8.1196e+00 2.4526e+00 - 63 1.3396e-04 9.8677e-05 8.0781e-03 1.6609e-02 8.0904e+00 2.4526e+00 - 64 1.4327e-04 1.0566e-04 8.0188e-03 1.4732e-02 8.0608e+00 2.4526e+00 - 65 1.5340e-04 1.1326e-04 7.9557e-03 1.3050e-02 8.0308e+00 2.4525e+00 - 66 1.6443e-04 1.2153e-04 7.8884e-03 1.1547e-02 8.0006e+00 2.4525e+00 - 67 1.7646e-04 1.3055e-04 7.8163e-03 1.0206e-02 7.9700e+00 2.4525e+00 - 68 1.8956e-04 1.4037e-04 7.7391e-03 9.0127e-03 7.9391e+00 2.4525e+00 - 69 2.0385e-04 1.5109e-04 7.6564e-03 7.9523e-03 7.9079e+00 2.4525e+00 - 70 2.1943e-04 1.6277e-04 7.5675e-03 7.0121e-03 7.8764e+00 2.4525e+00 - 71 2.3641e-04 1.7551e-04 7.4721e-03 6.1803e-03 7.8448e+00 2.4525e+00 - 72 2.5491e-04 1.8938e-04 7.3695e-03 5.4460e-03 7.8129e+00 2.4525e+00 - 73 2.7506e-04 2.0449e-04 7.2594e-03 4.7990e-03 7.7810e+00 2.4525e+00 - 74 2.9698e-04 2.2093e-04 7.1411e-03 4.2301e-03 7.7490e+00 2.4525e+00 - 75 3.2079e-04 2.3879e-04 7.0142e-03 3.7309e-03 7.7170e+00 2.4525e+00 - 76 3.4663e-04 2.5817e-04 6.8783e-03 3.2935e-03 7.6850e+00 2.4525e+00 - 77 3.7460e-04 2.7915e-04 6.7329e-03 2.9111e-03 7.6532e+00 2.4525e+00 - 78 4.0481e-04 3.0180e-04 6.5777e-03 2.5772e-03 7.6216e+00 2.4525e+00 - 79 4.3735e-04 3.2620e-04 6.4126e-03 2.2861e-03 7.5903e+00 2.4525e+00 - 80 4.7228e-04 3.5239e-04 6.2375e-03 2.0328e-03 7.5594e+00 2.4525e+00 - 81 5.0964e-04 3.8040e-04 6.0523e-03 1.8125e-03 7.5290e+00 2.4525e+00 - 82 5.4942e-04 4.1023e-04 5.8574e-03 1.6212e-03 7.4993e+00 2.4525e+00 - 83 5.9159e-04 4.4185e-04 5.6532e-03 1.4552e-03 7.4702e+00 2.4525e+00 - 84 6.3606e-04 4.7519e-04 5.4403e-03 1.3112e-03 7.4419e+00 2.4525e+00 - 85 6.8269e-04 5.1015e-04 5.2195e-03 1.1863e-03 7.4144e+00 2.4524e+00 - 86 7.3129e-04 5.4658e-04 4.9919e-03 1.0781e-03 7.3880e+00 2.4524e+00 - 87 7.8148e-04 5.8445e-04 4.7587e-03 9.8433e-04 7.3626e+00 2.4524e+00 - 88 8.3234e-04 6.2418e-04 4.5208e-03 9.0282e-04 7.3382e+00 2.4524e+00 - 89 8.8427e-04 6.6480e-04 4.2805e-03 8.3217e-04 7.3150e+00 2.4524e+00 - 90 9.3689e-04 7.0600e-04 4.0393e-03 7.7092e-04 7.2930e+00 2.4524e+00 - 91 9.8982e-04 7.4749e-04 3.7990e-03 7.1779e-04 7.2722e+00 2.4524e+00 - 92 1.0426e-03 7.8893e-04 3.5610e-03 6.7168e-04 7.2528e+00 2.4524e+00 - 93 1.0950e-03 8.3003e-04 3.3272e-03 6.3161e-04 7.2345e+00 2.4524e+00 - 94 1.1465e-03 8.7047e-04 3.0990e-03 5.9677e-04 7.2175e+00 2.4524e+00 - 95 1.1967e-03 9.0999e-04 2.8778e-03 5.6644e-04 7.2018e+00 2.4524e+00 - 96 1.2455e-03 9.4832e-04 2.6648e-03 5.4001e-04 7.1872e+00 2.4524e+00 - 97 1.2924e-03 9.8524e-04 2.4609e-03 5.1695e-04 7.1738e+00 2.4524e+00 - 98 1.3373e-03 1.0206e-03 2.2671e-03 4.9681e-04 7.1614e+00 2.4524e+00 - 99 1.3800e-03 1.0542e-03 2.0838e-03 4.7920e-04 7.1502e+00 2.4524e+00 - 100 1.4204e-03 1.0859e-03 1.9114e-03 4.6379e-04 7.1398e+00 2.4524e+00 - 101 1.4583e-03 1.1157e-03 1.7502e-03 4.5028e-04 7.1305e+00 2.4524e+00 - 102 1.4938e-03 1.1436e-03 1.6001e-03 4.3843e-04 7.1219e+00 2.4524e+00 - 103 1.5268e-03 1.1696e-03 1.4610e-03 4.2803e-04 7.1142e+00 2.4524e+00 - 104 1.5574e-03 1.1936e-03 1.3326e-03 4.1889e-04 7.1072e+00 2.4524e+00 - 105 1.5857e-03 1.2158e-03 1.2145e-03 4.1085e-04 7.1009e+00 2.4524e+00 - 106 1.6116e-03 1.2361e-03 1.1063e-03 4.0378e-04 7.0953e+00 2.4524e+00 - 107 1.6354e-03 1.2547e-03 1.0075e-03 3.9755e-04 7.0902e+00 2.4524e+00 - 108 1.6572e-03 1.2717e-03 9.1753e-04 3.9205e-04 7.0856e+00 2.4524e+00 - 109 1.6770e-03 1.2872e-03 8.3580e-04 3.8721e-04 7.0815e+00 2.4524e+00 - 110 1.6949e-03 1.3012e-03 7.6174e-04 3.8293e-04 7.0778e+00 2.4524e+00 - 111 1.7112e-03 1.3139e-03 6.9479e-04 3.7915e-04 7.0745e+00 2.4524e+00 - 112 1.7260e-03 1.3253e-03 6.3437e-04 3.7582e-04 7.0715e+00 2.4524e+00 - 113 1.7393e-03 1.3356e-03 5.7995e-04 3.7287e-04 7.0689e+00 2.4524e+00 - 114 1.7513e-03 1.3449e-03 5.3101e-04 3.7026e-04 7.0665e+00 2.4524e+00 - 115 1.7621e-03 1.3532e-03 4.8706e-04 3.6796e-04 7.0644e+00 2.4524e+00 - 116 1.7719e-03 1.3606e-03 4.4765e-04 3.6592e-04 7.0626e+00 2.4524e+00 - 117 1.7806e-03 1.3673e-03 4.1234e-04 3.6411e-04 7.0609e+00 2.4524e+00 - 118 1.7884e-03 1.3732e-03 3.8074e-04 3.6251e-04 7.0594e+00 2.4524e+00 - 119 1.7955e-03 1.3785e-03 3.5249e-04 3.6110e-04 7.0581e+00 2.4524e+00 - 120 1.8018e-03 1.3833e-03 3.2725e-04 3.5985e-04 7.0569e+00 2.4524e+00 - 121 1.8074e-03 1.3875e-03 3.0472e-04 3.5874e-04 7.0559e+00 2.4524e+00 - 122 1.8125e-03 1.3912e-03 2.8462e-04 3.5776e-04 7.0549e+00 2.4524e+00 - 123 1.8170e-03 1.3945e-03 2.6670e-04 3.5689e-04 7.0541e+00 2.4524e+00 - 124 1.8211e-03 1.3975e-03 2.5074e-04 3.5611e-04 7.0534e+00 2.4524e+00 - 125 1.8247e-03 1.4001e-03 2.3651e-04 3.5543e-04 7.0527e+00 2.4524e+00 - 126 1.8279e-03 1.4024e-03 2.2385e-04 3.5483e-04 7.0521e+00 2.4524e+00 - 127 1.8308e-03 1.4044e-03 2.1258e-04 3.5429e-04 7.0516e+00 2.4524e+00 - 128 1.8334e-03 1.4062e-03 2.0256e-04 3.5382e-04 7.0512e+00 2.4524e+00 - 129 1.8358e-03 1.4078e-03 1.9364e-04 3.5339e-04 7.0507e+00 2.4524e+00 - 130 1.8378e-03 1.4092e-03 1.8571e-04 3.5302e-04 7.0504e+00 2.4524e+00 - 131 1.8397e-03 1.4104e-03 1.7866e-04 3.5269e-04 7.0501e+00 2.4524e+00 - 132 1.8414e-03 1.4115e-03 1.7239e-04 3.5240e-04 7.0498e+00 2.4524e+00 - 133 1.8429e-03 1.4125e-03 1.6682e-04 3.5214e-04 7.0495e+00 2.4524e+00 - 134 1.8443e-03 1.4133e-03 1.6187e-04 3.5191e-04 7.0493e+00 2.4524e+00 - 135 1.8455e-03 1.4140e-03 1.5748e-04 3.5171e-04 7.0491e+00 2.4524e+00 - 136 1.8466e-03 1.4146e-03 1.5357e-04 3.5153e-04 7.0489e+00 2.4524e+00 - 137 1.8476e-03 1.4152e-03 1.5011e-04 3.5137e-04 7.0488e+00 2.4524e+00 - 138 1.8485e-03 1.4156e-03 1.4703e-04 3.5123e-04 7.0486e+00 2.4524e+00 - 139 1.8493e-03 1.4160e-03 1.4429e-04 3.5110e-04 7.0485e+00 2.4524e+00 - 140 1.8500e-03 1.4164e-03 1.4186e-04 3.5099e-04 7.0484e+00 2.4524e+00 - 141 1.8507e-03 1.4166e-03 1.3971e-04 3.5090e-04 7.0483e+00 2.4524e+00 - 142 1.8513e-03 1.4169e-03 1.3779e-04 3.5081e-04 7.0482e+00 2.4524e+00 - 143 1.8518e-03 1.4171e-03 1.3609e-04 3.5074e-04 7.0482e+00 2.4524e+00 - 144 1.8524e-03 1.4172e-03 1.3459e-04 3.5067e-04 7.0481e+00 2.4524e+00 - 145 1.8528e-03 1.4174e-03 1.3325e-04 3.5061e-04 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1.6648e-03 1.3488e-03 6.2722e-04 1.9684e-04 7.0698e+00 1.8289e+00 + 113 1.6779e-03 1.3592e-03 5.7333e-04 1.9531e-04 7.0671e+00 1.8289e+00 + 114 1.6896e-03 1.3685e-03 5.2489e-04 1.9396e-04 7.0648e+00 1.8289e+00 + 115 1.7002e-03 1.3768e-03 4.8141e-04 1.9277e-04 7.0627e+00 1.8289e+00 + 116 1.7097e-03 1.3843e-03 4.4244e-04 1.9172e-04 7.0608e+00 1.8289e+00 + 117 1.7182e-03 1.3909e-03 4.0755e-04 1.9079e-04 7.0591e+00 1.8289e+00 + 118 1.7259e-03 1.3968e-03 3.7634e-04 1.8996e-04 7.0577e+00 1.8289e+00 + 119 1.7328e-03 1.4021e-03 3.4845e-04 1.8923e-04 7.0563e+00 1.8289e+00 + 120 1.7390e-03 1.4068e-03 3.2355e-04 1.8859e-04 7.0552e+00 1.8289e+00 + 121 1.7445e-03 1.4109e-03 3.0134e-04 1.8802e-04 7.0541e+00 1.8289e+00 + 122 1.7495e-03 1.4146e-03 2.8153e-04 1.8751e-04 7.0532e+00 1.8289e+00 + 123 1.7540e-03 1.4179e-03 2.6388e-04 1.8706e-04 7.0524e+00 1.8289e+00 + 124 1.7580e-03 1.4207e-03 2.4816e-04 1.8667e-04 7.0516e+00 1.8289e+00 + 125 1.7616e-03 1.4233e-03 2.3417e-04 1.8632e-04 7.0510e+00 1.8289e+00 + 126 1.7648e-03 1.4255e-03 2.2171e-04 1.8600e-04 7.0504e+00 1.8289e+00 + 127 1.7677e-03 1.4274e-03 2.1064e-04 1.8573e-04 7.0499e+00 1.8289e+00 + 128 1.7703e-03 1.4292e-03 2.0079e-04 1.8549e-04 7.0494e+00 1.8289e+00 + 129 1.7727e-03 1.4307e-03 1.9203e-04 1.8527e-04 7.0490e+00 1.8289e+00 + 130 1.7748e-03 1.4320e-03 1.8425e-04 1.8508e-04 7.0487e+00 1.8289e+00 + 131 1.7767e-03 1.4331e-03 1.7733e-04 1.8491e-04 7.0484e+00 1.8289e+00 + 132 1.7784e-03 1.4341e-03 1.7119e-04 1.8476e-04 7.0481e+00 1.8289e+00 + 133 1.7799e-03 1.4349e-03 1.6574e-04 1.8463e-04 7.0478e+00 1.8289e+00 + 134 1.7813e-03 1.4357e-03 1.6089e-04 1.8451e-04 7.0476e+00 1.8289e+00 + 135 1.7826e-03 1.4363e-03 1.5659e-04 1.8441e-04 7.0474e+00 1.8289e+00 + 136 1.7838e-03 1.4368e-03 1.5277e-04 1.8432e-04 7.0473e+00 1.8289e+00 + 137 1.7848e-03 1.4373e-03 1.4938e-04 1.8424e-04 7.0471e+00 1.8289e+00 + 138 1.7858e-03 1.4376e-03 1.4637e-04 1.8417e-04 7.0470e+00 1.8289e+00 + 139 1.7866e-03 1.4379e-03 1.4370e-04 1.8411e-04 7.0468e+00 1.8289e+00 + 140 1.7874e-03 1.4382e-03 1.4133e-04 1.8405e-04 7.0467e+00 1.8289e+00 + 141 1.7882e-03 1.4384e-03 1.3922e-04 1.8400e-04 7.0467e+00 1.8289e+00 + 142 1.7888e-03 1.4385e-03 1.3736e-04 1.8396e-04 7.0466e+00 1.8289e+00 + 143 1.7895e-03 1.4386e-03 1.3570e-04 1.8392e-04 7.0465e+00 1.8289e+00 + 144 1.7900e-03 1.4387e-03 1.3423e-04 1.8389e-04 7.0464e+00 1.8289e+00 + 145 1.7906e-03 1.4388e-03 1.3293e-04 1.8386e-04 7.0464e+00 1.8289e+00 + 146 1.7911e-03 1.4388e-03 1.3177e-04 1.8383e-04 7.0463e+00 1.8289e+00 + 147 1.7915e-03 1.4388e-03 1.3075e-04 1.8381e-04 7.0463e+00 1.8289e+00 + 148 1.7920e-03 1.4387e-03 1.2983e-04 1.8379e-04 7.0462e+00 1.8289e+00 + 149 1.7924e-03 1.4387e-03 1.2903e-04 1.8377e-04 7.0462e+00 1.8289e+00 + 150 1.7928e-03 1.4386e-03 1.2831e-04 1.8376e-04 7.0462e+00 1.8289e+00 + 151 1.7931e-03 1.4385e-03 1.2768e-04 1.8375e-04 7.0462e+00 1.8289e+00 + 152 1.7935e-03 1.4384e-03 1.2711e-04 1.8373e-04 7.0461e+00 1.8289e+00 + 153 1.7938e-03 1.4383e-03 1.2661e-04 1.8372e-04 7.0461e+00 1.8289e+00 + 154 1.7941e-03 1.4382e-03 1.2617e-04 1.8372e-04 7.0461e+00 1.8289e+00 + 155 1.7944e-03 1.4381e-03 1.2578e-04 1.8371e-04 7.0461e+00 1.8289e+00 + 156 1.7947e-03 1.4380e-03 1.2543e-04 1.8370e-04 7.0461e+00 1.8289e+00 + 157 1.7950e-03 1.4378e-03 1.2512e-04 1.8370e-04 7.0461e+00 1.8289e+00 + 158 1.7953e-03 1.4377e-03 1.2484e-04 1.8369e-04 7.0461e+00 1.8289e+00 + 159 1.7955e-03 1.4376e-03 1.2460e-04 1.8369e-04 7.0461e+00 1.8289e+00 + 160 1.7958e-03 1.4374e-03 1.2438e-04 1.8369e-04 7.0460e+00 1.8289e+00 + 161 1.7960e-03 1.4372e-03 1.2419e-04 1.8369e-04 7.0460e+00 1.8289e+00 + 162 1.7963e-03 1.4371e-03 1.2402e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 163 1.7965e-03 1.4369e-03 1.2387e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 164 1.7967e-03 1.4368e-03 1.2374e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 165 1.7970e-03 1.4366e-03 1.2362e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 166 1.7972e-03 1.4364e-03 1.2351e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 167 1.7974e-03 1.4363e-03 1.2342e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 168 1.7976e-03 1.4361e-03 1.2334e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 169 1.7978e-03 1.4359e-03 1.2326e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 170 1.7980e-03 1.4358e-03 1.2320e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 171 1.7982e-03 1.4356e-03 1.2314e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 172 1.7984e-03 1.4354e-03 1.2309e-04 1.8368e-04 7.0460e+00 1.8289e+00 + 173 1.7986e-03 1.4353e-03 1.2304e-04 1.8369e-04 7.0460e+00 1.8289e+00 + 174 1.7988e-03 1.4351e-03 1.2300e-04 1.8369e-04 7.0460e+00 1.8289e+00 + 175 1.7990e-03 1.4349e-03 1.2297e-04 1.8369e-04 7.0460e+00 1.8289e+00 + 176 1.7992e-03 1.4348e-03 1.2294e-04 1.8369e-04 7.0460e+00 1.8289e+00 + 177 1.7993e-03 1.4346e-03 1.2291e-04 1.8369e-04 7.0460e+00 1.8289e+00 + 178 1.7995e-03 1.4344e-03 1.2288e-04 1.8369e-04 7.0460e+00 1.8289e+00 + 179 1.7997e-03 1.4343e-03 1.2286e-04 1.8369e-04 7.0460e+00 1.8289e+00 + 180 1.7999e-03 1.4341e-03 1.2284e-04 1.8370e-04 7.0461e+00 1.8289e+00 + 181 1.8001e-03 1.4339e-03 1.2282e-04 1.8370e-04 7.0461e+00 1.8289e+00 + 182 1.8002e-03 1.4338e-03 1.2281e-04 1.8370e-04 7.0461e+00 1.8289e+00 + 183 1.8004e-03 1.4336e-03 1.2279e-04 1.8370e-04 7.0461e+00 1.8289e+00 + 184 1.8006e-03 1.4335e-03 1.2278e-04 1.8370e-04 7.0461e+00 1.8289e+00 + 185 1.8008e-03 1.4333e-03 1.2277e-04 1.8371e-04 7.0461e+00 1.8289e+00 + 186 1.8009e-03 1.4331e-03 1.2276e-04 1.8371e-04 7.0461e+00 1.8289e+00 + 187 1.8011e-03 1.4330e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00 + 188 1.8013e-03 1.4328e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00 + 189 1.8014e-03 1.4327e-03 1.2274e-04 1.8371e-04 7.0461e+00 1.8289e+00 + 190 1.8016e-03 1.4325e-03 1.2273e-04 1.8371e-04 7.0461e+00 1.8289e+00 + 191 1.8018e-03 1.4324e-03 1.2273e-04 1.8372e-04 7.0461e+00 1.8289e+00 + 192 1.8019e-03 1.4322e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 + 193 1.8021e-03 1.4321e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 + 194 1.8022e-03 1.4319e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 + 195 1.8024e-03 1.4318e-03 1.2271e-04 1.8372e-04 7.0461e+00 1.8289e+00 + 196 1.8025e-03 1.4316e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00 + 197 1.8027e-03 1.4315e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00 + 198 1.8028e-03 1.4313e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 + 199 1.8030e-03 1.4312e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 + 200 1.8032e-03 1.4310e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 diff --git a/phreeqc3-examples/ex16.out b/phreeqc3-examples/ex16.out index 3e9887f3..b6bac07b 100644 --- a/phreeqc3-examples/ex16.out +++ b/phreeqc3-examples/ex16.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -78,19 +79,19 @@ Initial solution 1. pH = 6.200 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 37 + Specific Conductance (µS/cm, 25°C) = 38 Density (g/cm³) = 0.99708 Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89033 + Viscosity (mPa s) = 0.89038 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.852e-04 + Ionic strength (mol/kgw) = 4.855e-04 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 7.825e-04 - Total CO2 (mol/kg) = 7.825e-04 + Total carbon (mol/kg) = 7.828e-04 + Total CO2 (mol/kg) = 7.828e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 - Iterations = 7 + Iterations = 8 Total H = 1.110139e+02 Total O = 5.550924e+01 @@ -102,54 +103,56 @@ Initial solution 1. H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00 OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(4) 7.825e-04 - CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43 - HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.54 - CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 - MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47 - NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00 - CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -4.11 - (CO2)2 3.783e-09 3.783e-09 -8.422 -8.422 0.000 68.87 - CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 - MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 +C(4) 7.828e-04 + CO2 4.542e-04 4.543e-04 -3.343 -3.343 0.000 34.43 + HCO3- 3.283e-04 3.202e-04 -3.484 -3.495 -0.011 24.57 + MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47 + CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 122.63 + NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73 + CO3-2 2.629e-08 2.380e-08 -7.580 -7.623 -0.043 -3.97 + KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03 + (CO2)2 3.787e-09 3.788e-09 -8.422 -8.422 0.000 68.87 + CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60 + MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09 Ca 7.800e-05 - Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17 - CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 - CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50 - CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 - CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0) - CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0) + Ca+2 7.780e-05 7.042e-05 -4.109 -4.152 -0.043 -18.17 + CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 + CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 122.63 + CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60 + CaOH+ 1.899e-11 1.852e-11 -10.721 -10.732 -0.011 (0) + CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0) Cl 1.400e-05 Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0) H(0) 5.636e-24 H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61 K 2.800e-05 - K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 - KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32 + K+ 2.799e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 + KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03 + KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 Mg 2.900e-05 Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86 - MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47 - MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83 - MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 + MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47 + MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92 + MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09 MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0) - Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91 + Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 Na 1.340e-04 - Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49 - NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00 - NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50 - NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0) + Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49 + NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73 + NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 + NaOH 2.095e-22 2.096e-22 -21.679 -21.679 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 S(6) 1.000e-05 - SO4-2 9.823e-06 8.889e-06 -5.008 -5.051 -0.043 14.75 - CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50 - MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83 - NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50 - KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32 - HSO4- 5.592e-10 5.453e-10 -9.252 -9.263 -0.011 40.27 - Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91 - CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0) + SO4-2 9.805e-06 8.872e-06 -5.009 -5.052 -0.043 15.25 + CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 + MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92 + NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 + KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 + HSO4- 5.581e-10 5.443e-10 -9.253 -9.264 -0.011 40.27 + Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 + CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0) Si 2.730e-04 H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96 @@ -167,13 +170,13 @@ Si 2.730e-04 Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 CO2(g) -1.87 -3.34 -1.47 CO2 Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2 - Epsomite -7.90 -9.63 -1.74 MgSO4:7H2O + Epsomite -7.90 -9.64 -1.74 MgSO4:7H2O Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O H2(g) -20.45 -23.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -10.32 -8.75 1.57 NaCl - Hexahydrite -8.07 -9.63 -1.57 MgSO4:6H2O - Kieserite -8.47 -9.63 -1.16 MgSO4:H2O + Hexahydrite -8.07 -9.64 -1.57 MgSO4:6H2O + Kieserite -8.47 -9.64 -1.16 MgSO4:H2O Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O O2(g) -42.39 -45.28 -2.89 O2 Quartz 0.42 -3.56 -3.98 SiO2 @@ -206,19 +209,19 @@ Initial solution 2. pH = 6.800 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 95 + Specific Conductance (µS/cm, 25°C) = 97 Density (g/cm³) = 0.99712 Volume (L) = 1.00301 - Viscosity (mPa s) = 0.89066 + Viscosity (mPa s) = 0.89080 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.313e-03 + Ionic strength (mol/kgw) = 1.317e-03 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 1.199e-03 - Total CO2 (mol/kg) = 1.199e-03 + Total carbon (mol/kg) = 1.200e-03 + Total CO2 (mol/kg) = 1.200e-03 Temperature (°C) = 25.00 Electrical balance (eq) = -1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 - Iterations = 6 (13 overall) + Iterations = 6 (14 overall) Total H = 1.110150e+02 Total O = 5.551125e+01 @@ -228,80 +231,82 @@ Initial solution 2. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00 - OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 + OH- 6.653e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(4) 1.199e-03 - HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.56 - CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43 - CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 - MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48 - CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -4.05 - NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00 - CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 - MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 - (CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87 +C(4) 1.200e-03 + HCO3- 8.924e-04 8.574e-04 -3.049 -3.067 -0.017 24.58 + CO2 3.055e-04 3.055e-04 -3.515 -3.515 0.000 34.43 + CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 122.64 + MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 + CO3-2 2.978e-07 2.537e-07 -6.526 -6.596 -0.070 -3.92 + NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73 + CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60 + KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03 + MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 + (CO2)2 1.713e-09 1.713e-09 -8.766 -8.766 0.000 68.87 Ca 2.600e-04 - Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13 - CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 - CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50 - CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 - CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0) - CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0) + Ca+2 2.584e-04 2.201e-04 -3.588 -3.657 -0.070 -18.13 + CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50 + CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 122.64 + CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60 + CaOH+ 2.400e-10 2.305e-10 -9.620 -9.637 -0.018 (0) + CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0) Cl 3.000e-05 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0) H(0) 3.555e-25 H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61 K 4.000e-05 - K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01 - KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43 + K+ 3.998e-05 3.838e-05 -4.398 -4.416 -0.018 9.01 + KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03 + KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 Mg 7.101e-05 - Mg+2 7.005e-05 5.974e-05 -4.155 -4.224 -0.069 -21.81 - MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48 - MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83 - MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 - MgOH+ 1.424e-09 1.369e-09 -8.847 -8.864 -0.017 (0) - Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32 + Mg+2 7.005e-05 5.973e-05 -4.155 -4.224 -0.069 -21.81 + MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 + MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92 + MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 + MgOH+ 1.424e-09 1.368e-09 -8.847 -8.864 -0.017 (0) + Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35 Na 2.590e-04 - Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47 - NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00 - NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55 - NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0) + Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47 + NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73 + NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40 + NaOH 1.587e-21 1.587e-21 -20.800 -20.799 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 S(6) 2.500e-05 - SO4-2 2.387e-05 2.032e-05 -4.622 -4.692 -0.070 14.81 - CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50 - MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83 - NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55 - KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43 - HSO4- 3.262e-10 3.132e-10 -9.487 -9.504 -0.018 40.28 - Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32 - CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0) + SO4-2 2.380e-05 2.026e-05 -4.624 -4.693 -0.070 15.76 + CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50 + MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92 + NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40 + KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 + HSO4- 3.251e-10 3.121e-10 -9.488 -9.506 -0.018 40.28 + Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35 + CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0) Si 4.100e-04 H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 - H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.069 (0) + H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.070 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -4.07 -8.35 -4.28 CaSO4 - Aragonite -1.92 -10.26 -8.34 CaCO3 - Arcanite -11.64 -13.52 -1.88 K2SO4 - Calcite -1.78 -10.26 -8.48 CaCO3 + Aragonite -1.92 -10.25 -8.34 CaCO3 + Arcanite -11.65 -13.53 -1.88 K2SO4 + Calcite -1.77 -10.25 -8.48 CaCO3 Chalcedony 0.16 -3.39 -3.55 SiO2 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.05 -3.52 -1.47 CO2 - Dolomite -3.99 -21.08 -17.08 CaMg(CO3)2 + CO2(g) -2.05 -3.51 -1.47 CO2 + Dolomite -3.99 -21.07 -17.08 CaMg(CO3)2 Epsomite -7.18 -8.92 -1.74 MgSO4:7H2O Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O H2(g) -21.65 -24.75 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -9.71 -8.14 1.57 NaCl + Halite -9.72 -8.15 1.57 NaCl Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O - Kieserite -7.75 -8.92 -1.16 MgSO4:H2O + Kieserite -7.76 -8.92 -1.16 MgSO4:H2O Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O O2(g) -39.99 -42.88 -2.89 O2 Quartz 0.59 -3.39 -3.98 SiO2 @@ -328,7 +333,7 @@ Solution 1: Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 + C(4) 7.828e-04 + 0.000e+00 = 7.828e-04 Ca 7.800e-05 + -2.550e-06 = 7.545e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 @@ -347,7 +352,7 @@ Solution 2: Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 + C(4) 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 2.600e-04 + 0.000e+00 = 2.600e-04 Cl 3.000e-05 + 0.000e+00 = 3.000e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 @@ -364,12 +369,12 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) - Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71) + Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , ) Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , ) - CO2(g) 3.006e-04 2.363e-04 3.656e-04 CO2 ( -1.87, -2.05) - Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 ( -3.30, -1.78) + CO2(g) 3.009e-04 2.365e-04 3.659e-04 CO2 ( -1.87, -2.05) + Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 ( -3.30, -1.77) Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , ) Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , ) @@ -390,7 +395,7 @@ Solution 1: Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 + C(4) 7.828e-04 + 0.000e+00 = 7.828e-04 Ca 7.800e-05 + -2.550e-06 = 7.545e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 @@ -409,7 +414,7 @@ Solution 2: Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 + C(4) 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 2.600e-04 + 0.000e+00 = 2.600e-04 Cl 3.000e-05 + 0.000e+00 = 3.000e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 @@ -426,11 +431,11 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) - Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71) + Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , ) - CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 ( -1.87, -2.05) - Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.78) + CO2(g) 3.143e-04 2.493e-04 3.798e-04 CO2 ( -1.87, -2.05) + Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.77) Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 ( -0.01, 0.16) Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , ) Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , ) diff --git a/phreeqc3-examples/ex17.out b/phreeqc3-examples/ex17.out index 7665baae..261b7534 100644 --- a/phreeqc3-examples/ex17.out +++ b/phreeqc3-examples/ex17.out @@ -14,6 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS END ------------------------------------ Reading input data for simulation 1. @@ -90,10 +91,10 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 30482 - Density (g/cm³) = 1.01090 - Volume (L) = 1.00790 - Viscosity (mPa s) = 0.92638 + Specific Conductance (µS/cm, 25°C) = 29777 + Density (g/cm³) = 1.01091 + Volume (L) = 1.00789 + Viscosity (mPa s) = 0.92658 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -138,8 +139,8 @@ Mg 2.807e-02 Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 - HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45 + HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -212,14 +213,14 @@ Initial solution 2. Composition during halite precipitation pH = 5.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189938 - Density (g/cm³) = 1.27454 - Volume (L) = 1.12971 - Viscosity (mPa s) = 3.68619 + Specific Conductance (µS/cm, 25°C) = 150248 + Density (g/cm³) = 1.27237 + Volume (L) = 1.13163 + Viscosity (mPa s) = 3.75438 Activity of water = 0.678 Ionic strength (mol/kgw) = 1.111e+01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.522e-06 + Total alkalinity (eq/kg) = 7.463e-06 Total CO2 (mol/kg) = 6.950e-06 Temperature (°C) = 25.00 Electrical balance (eq) = 4.629e-02 @@ -258,8 +259,8 @@ Mg 2.354e+00 Na 2.720e+00 Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22 S(6) 8.986e-01 - SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 28.39 - HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44 + SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.53 + HSO4- 2.897e-06 2.329e-06 -5.538 -5.633 -0.095 42.44 ------------------------------Saturation indices------------------------------- @@ -324,7 +325,7 @@ Solution 2: Composition during halite precipitation Input Delta Input+Delta pH 5.000e+00 + 0.000e+00 = 5.000e+00 - Alkalinity 7.522e-06 + -1.880e-07 = 7.334e-06 + Alkalinity 7.463e-06 + -1.866e-07 = 7.277e-06 Br 3.785e-02 + 9.440e-04 = 3.880e-02 C(4) 6.950e-06 + 1.737e-07 = 7.123e-06 Ca 0.000e+00 + 0.000e+00 = 0.000e+00 diff --git a/phreeqc3-examples/ex17b.out b/phreeqc3-examples/ex17b.out index eddc464d..1d5ea13f 100644 --- a/phreeqc3-examples/ex17b.out +++ b/phreeqc3-examples/ex17b.out @@ -14,6 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS END ------------------------------------ Reading input data for simulation 1. @@ -92,10 +93,10 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 30482 - Density (g/cm³) = 1.01090 - Volume (L) = 1.00790 - Viscosity (mPa s) = 0.92638 + Specific Conductance (µS/cm, 25°C) = 29777 + Density (g/cm³) = 1.01091 + Volume (L) = 1.00789 + Viscosity (mPa s) = 0.92658 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -140,8 +141,8 @@ Mg 2.807e-02 Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 - HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45 + HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -255,10 +256,10 @@ Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00 pH = 8.000 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 30482 - Density (g/cm³) = 1.01090 - Volume (L) = 1.00790 - Viscosity (mPa s) = 0.92638 + Specific Conductance (µS/cm, 25°C) = 29777 + Density (g/cm³) = 1.01091 + Volume (L) = 1.00789 + Viscosity (mPa s) = 0.92658 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -303,8 +304,8 @@ Mg 2.807e-02 Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 - HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45 + HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -414,10 +415,10 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 pH = 7.848 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 73783 - Density (g/cm³) = 1.03526 + Specific Conductance (µS/cm, 25°C) = 73063 + Density (g/cm³) = 1.03527 Volume (L) = 0.35767 - Viscosity (mPa s) = 0.99317 + Viscosity (mPa s) = 0.99372 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.065e+00 Mass of water (kg) = 3.514e-01 @@ -445,7 +446,7 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 Br 1.252e-03 Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.39 C(4) 6.589e-04 - HCO3- 6.116e-04 3.357e-04 -3.214 -3.474 -0.260 27.27 + HCO3- 6.116e-04 3.357e-04 -3.214 -3.474 -0.260 27.28 CO3-2 1.917e-05 1.083e-06 -4.717 -5.965 -1.248 0.59 MgCO3 1.884e-05 1.884e-05 -4.725 -4.725 0.000 -17.09 CO2 9.195e-06 1.076e-05 -5.036 -4.968 0.068 34.43 @@ -462,8 +463,8 @@ Mg 7.987e-02 Na 7.238e-01 Na+ 7.238e-01 5.140e-01 -0.140 -0.289 -0.149 -0.27 S(6) 4.345e-02 - SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.70 - HSO4- 5.845e-09 3.572e-09 -8.233 -8.447 -0.214 41.13 + SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.50 + HSO4- 5.966e-09 3.646e-09 -8.224 -8.438 -0.214 41.13 ------------------------------Saturation indices------------------------------- @@ -573,10 +574,10 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00 pH = 7.793 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 88277 - Density (g/cm³) = 1.04463 + Specific Conductance (µS/cm, 25°C) = 88035 + Density (g/cm³) = 1.04464 Volume (L) = 0.28547 - Viscosity (mPa s) = 1.02147 + Viscosity (mPa s) = 1.02215 Activity of water = 0.965 Ionic strength (mol/kgw) = 1.340e+00 Mass of water (kg) = 2.794e-01 @@ -621,8 +622,8 @@ Mg 1.005e-01 Na 9.105e-01 Na+ 9.105e-01 6.552e-01 -0.041 -0.184 -0.143 -0.14 S(6) 5.466e-02 - SO4-2 5.466e-02 2.683e-03 -1.262 -2.571 -1.309 20.17 - HSO4- 6.924e-09 4.119e-09 -8.160 -8.385 -0.226 41.22 + SO4-2 5.466e-02 2.683e-03 -1.262 -2.571 -1.309 20.11 + HSO4- 7.066e-09 4.204e-09 -8.151 -8.376 -0.226 41.22 ------------------------------Saturation indices------------------------------- @@ -732,10 +733,10 @@ Polyhalite -5.93 -19.68 -13.74 0.000e+00 0 0.000e+00 pH = 7.710 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 110217 - Density (g/cm³) = 1.06017 + Specific Conductance (µS/cm, 25°C) = 111017 + Density (g/cm³) = 1.06016 Volume (L) = 0.21331 - Viscosity (mPa s) = 1.07209 + Viscosity (mPa s) = 1.07296 Activity of water = 0.952 Ionic strength (mol/kgw) = 1.805e+00 Mass of water (kg) = 2.073e-01 @@ -765,7 +766,7 @@ Br 2.123e-03 C(4) 5.530e-04 HCO3- 5.064e-04 2.392e-04 -3.295 -3.621 -0.326 28.42 MgCO3 2.004e-05 2.004e-05 -4.698 -4.698 0.000 -17.09 - CO3-2 1.833e-05 5.618e-07 -4.737 -6.250 -1.514 2.21 + CO3-2 1.833e-05 5.618e-07 -4.737 -6.250 -1.514 2.22 CO2 8.248e-06 1.076e-05 -5.084 -4.968 0.115 34.43 Ca 2.664e-02 Ca+2 2.664e-02 6.991e-03 -1.575 -2.155 -0.581 -16.03 @@ -780,8 +781,8 @@ Mg 1.354e-01 Na 1.227e+00 Na+ 1.227e+00 9.140e-01 0.089 -0.039 -0.128 0.06 S(6) 7.367e-02 - SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 20.87 - HSO4- 8.654e-09 4.964e-09 -8.063 -8.304 -0.241 41.36 + SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 21.01 + HSO4- 8.832e-09 5.066e-09 -8.054 -8.295 -0.241 41.36 ------------------------------Saturation indices------------------------------- @@ -891,10 +892,10 @@ Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00 pH = 7.595 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 147344 - Density (g/cm³) = 1.09024 - Volume (L) = 0.14119 - Viscosity (mPa s) = 1.18521 + Specific Conductance (µS/cm, 25°C) = 149892 + Density (g/cm³) = 1.09018 + Volume (L) = 0.14120 + Viscosity (mPa s) = 1.18635 Activity of water = 0.923 Ionic strength (mol/kgw) = 2.742e+00 Mass of water (kg) = 1.352e-01 @@ -924,7 +925,7 @@ Br 3.255e-03 C(4) 4.882e-04 HCO3- 4.370e-04 1.778e-04 -3.360 -3.750 -0.390 29.65 MgCO3 2.558e-05 2.558e-05 -4.592 -4.592 0.000 -17.09 - CO3-2 1.848e-05 3.201e-07 -4.733 -6.495 -1.761 3.92 + CO3-2 1.848e-05 3.201e-07 -4.733 -6.495 -1.761 3.93 CO2 7.188e-06 1.076e-05 -5.143 -4.968 0.175 34.43 Ca 3.443e-02 Ca+2 3.443e-02 1.227e-02 -1.463 -1.911 -0.448 -15.60 @@ -939,8 +940,8 @@ Mg 2.076e-01 Na 1.881e+00 Na+ 1.881e+00 1.553e+00 0.274 0.191 -0.083 0.40 S(6) 1.067e-01 - SO4-2 1.067e-01 2.402e-03 -0.972 -2.619 -1.648 22.05 - HSO4- 1.074e-08 5.820e-09 -7.969 -8.235 -0.266 41.57 + SO4-2 1.067e-01 2.402e-03 -0.972 -2.619 -1.648 22.52 + HSO4- 1.096e-08 5.940e-09 -7.960 -8.226 -0.266 41.57 ------------------------------Saturation indices------------------------------- @@ -1050,10 +1051,10 @@ Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00 pH = 7.573 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 161102 - Density (g/cm³) = 1.10245 - Volume (L) = 0.12316 - Viscosity (mPa s) = 1.23782 + Specific Conductance (µS/cm, 25°C) = 163822 + Density (g/cm³) = 1.10237 + Volume (L) = 0.12317 + Viscosity (mPa s) = 1.23905 Activity of water = 0.909 Ionic strength (mol/kgw) = 3.136e+00 Mass of water (kg) = 1.172e-01 @@ -1098,8 +1099,8 @@ Mg 2.396e-01 Na 2.171e+00 Na+ 2.171e+00 1.894e+00 0.337 0.277 -0.059 0.52 S(6) 1.162e-01 - SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 22.49 - HSO4- 1.060e-08 5.624e-09 -7.975 -8.250 -0.275 41.65 + SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 23.07 + HSO4- 1.081e-08 5.739e-09 -7.966 -8.241 -0.275 41.65 ------------------------------Saturation indices------------------------------- @@ -1209,10 +1210,10 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00 pH = 7.546 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 177871 - Density (g/cm³) = 1.11861 - Volume (L) = 0.10514 - Viscosity (mPa s) = 1.31475 + Specific Conductance (µS/cm, 25°C) = 180062 + Density (g/cm³) = 1.11850 + Volume (L) = 0.10515 + Viscosity (mPa s) = 1.31607 Activity of water = 0.890 Ionic strength (mol/kgw) = 3.673e+00 Mass of water (kg) = 9.912e-02 @@ -1240,9 +1241,9 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00 Br 4.441e-03 Br- 4.441e-03 3.024e-03 -2.353 -2.519 -0.167 25.96 C(4) 5.058e-04 - HCO3- 4.339e-04 1.533e-04 -3.363 -3.815 -0.452 30.72 + HCO3- 4.339e-04 1.533e-04 -3.363 -3.815 -0.452 30.73 MgCO3 4.351e-05 4.351e-05 -4.361 -4.361 0.000 -17.09 - CO3-2 2.218e-05 2.465e-07 -4.654 -6.608 -1.954 5.41 + CO3-2 2.218e-05 2.465e-07 -4.654 -6.608 -1.954 5.42 CO2 6.266e-06 1.076e-05 -5.203 -4.968 0.235 34.43 Ca 2.998e-02 Ca+2 2.998e-02 1.593e-02 -1.523 -1.798 -0.275 -15.20 @@ -1257,8 +1258,8 @@ Mg 2.832e-01 Na 2.566e+00 Na+ 2.566e+00 2.428e+00 0.409 0.385 -0.024 0.68 S(6) 1.287e-01 - SO4-2 1.287e-01 1.987e-03 -0.891 -2.702 -1.811 23.04 - HSO4- 1.044e-08 5.390e-09 -7.981 -8.268 -0.287 41.74 + SO4-2 1.287e-01 1.987e-03 -0.891 -2.702 -1.811 23.77 + HSO4- 1.065e-08 5.501e-09 -7.973 -8.260 -0.287 41.74 ------------------------------Saturation indices------------------------------- @@ -1368,10 +1369,10 @@ Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00 pH = 7.508 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 198669 - Density (g/cm³) = 1.14104 - Volume (L) = 0.08715 - Viscosity (mPa s) = 1.43745 + Specific Conductance (µS/cm, 25°C) = 198454 + Density (g/cm³) = 1.14090 + Volume (L) = 0.08716 + Viscosity (mPa s) = 1.43886 Activity of water = 0.861 Ionic strength (mol/kgw) = 4.446e+00 Mass of water (kg) = 8.107e-02 @@ -1416,8 +1417,8 @@ Mg 3.463e-01 Na 3.138e+00 Na+ 3.138e+00 3.377e+00 0.497 0.529 0.032 0.88 S(6) 1.463e-01 - SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 23.76 - HSO4- 1.028e-08 5.113e-09 -7.988 -8.291 -0.303 41.85 + SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 24.69 + HSO4- 1.049e-08 5.218e-09 -7.979 -8.282 -0.303 41.85 ------------------------------Saturation indices------------------------------- @@ -1527,10 +1528,10 @@ Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00 pH = 7.454 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 224762 - Density (g/cm³) = 1.17441 - Volume (L) = 0.06920 - Viscosity (mPa s) = 1.66148 + Specific Conductance (µS/cm, 25°C) = 217024 + Density (g/cm³) = 1.17419 + Volume (L) = 0.06922 + Viscosity (mPa s) = 1.66307 Activity of water = 0.811 Ionic strength (mol/kgw) = 5.663e+00 Mass of water (kg) = 6.302e-02 @@ -1575,8 +1576,8 @@ Mg 4.454e-01 Na 4.036e+00 Na+ 4.036e+00 5.442e+00 0.606 0.736 0.130 1.18 S(6) 1.742e-01 - SO4-2 1.742e-01 1.429e-03 -0.759 -2.845 -2.086 24.79 - HSO4- 1.023e-08 4.788e-09 -7.990 -8.320 -0.330 42.00 + SO4-2 1.742e-01 1.429e-03 -0.759 -2.845 -2.086 25.99 + HSO4- 1.044e-08 4.886e-09 -7.981 -8.311 -0.330 42.00 ------------------------------Saturation indices------------------------------- @@ -1686,10 +1687,10 @@ Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00 pH = 7.359 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 249347 - Density (g/cm³) = 1.21449 - Volume (L) = 0.05087 - Viscosity (mPa s) = 2.02761 + Specific Conductance (µS/cm, 25°C) = 226248 + Density (g/cm³) = 1.21418 + Volume (L) = 0.05088 + Viscosity (mPa s) = 2.03087 Activity of water = 0.739 Ionic strength (mol/kgw) = 7.301e+00 Mass of water (kg) = 4.504e-02 @@ -1734,8 +1735,8 @@ Mg 6.232e-01 Na 5.118e+00 Na+ 5.118e+00 9.795e+00 0.709 0.991 0.282 1.53 S(6) 1.916e-01 - SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 26.00 - HSO4- 9.651e-09 4.224e-09 -8.015 -8.374 -0.359 42.17 + SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 27.52 + HSO4- 9.849e-09 4.310e-09 -8.007 -8.365 -0.359 42.17 ------------------------------Saturation indices------------------------------- @@ -1845,10 +1846,10 @@ Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00 pH = 7.364 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 236925 - Density (g/cm³) = 1.22037 - Volume (L) = 0.03049 - Viscosity (mPa s) = 2.19147 + Specific Conductance (µS/cm, 25°C) = 214242 + Density (g/cm³) = 1.21997 + Volume (L) = 0.03050 + Viscosity (mPa s) = 2.19817 Activity of water = 0.729 Ionic strength (mol/kgw) = 7.901e+00 Mass of water (kg) = 2.709e-02 @@ -1893,8 +1894,8 @@ Mg 1.036e+00 Na 4.391e+00 Na+ 4.391e+00 9.485e+00 0.643 0.977 0.334 1.64 S(6) 2.312e-01 - SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 26.41 - HSO4- 8.284e-09 4.332e-09 -8.082 -8.363 -0.281 42.22 + SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 28.04 + HSO4- 8.454e-09 4.421e-09 -8.073 -8.354 -0.281 42.22 ------------------------------Saturation indices------------------------------- @@ -2004,10 +2005,10 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 pH = 7.367 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 231007 - Density (g/cm³) = 1.22383 - Volume (L) = 0.02540 - Viscosity (mPa s) = 2.29181 + Specific Conductance (µS/cm, 25°C) = 207916 + Density (g/cm³) = 1.22336 + Volume (L) = 0.02541 + Viscosity (mPa s) = 2.30055 Activity of water = 0.724 Ionic strength (mol/kgw) = 8.219e+00 Mass of water (kg) = 2.260e-02 @@ -2029,7 +2030,7 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.396e-06 1.704e-07 -5.855 -6.768 -0.913 7.52 + OH- 1.396e-06 1.704e-07 -5.855 -6.768 -0.913 7.53 H+ 3.969e-09 4.297e-08 -8.401 -7.367 1.035 0.00 H2O 5.551e+01 7.235e-01 1.744 -0.141 0.000 18.07 Br 1.947e-02 @@ -2052,8 +2053,8 @@ Mg 1.242e+00 Na 4.043e+00 Na+ 4.043e+00 9.316e+00 0.607 0.969 0.362 1.71 S(6) 2.554e-01 - SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 26.62 - HSO4- 7.711e-09 4.394e-09 -8.113 -8.357 -0.244 42.24 + SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 28.31 + HSO4- 7.870e-09 4.484e-09 -8.104 -8.348 -0.244 42.24 ------------------------------Saturation indices------------------------------- @@ -2139,7 +2140,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.326e-06 Calcite 0.00 -8.41 -8.41 3.446e-04 3.382e-04 -6.361e-06 Carnallite -2.67 1.76 4.42 0.000e+00 0 0.000e+00 Epsomite -0.81 -2.66 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 4.231e-03 4.522e-03 2.908e-04 +Glauberite -0.00 -5.35 -5.35 4.231e-03 4.522e-03 2.908e-04 Gypsum 0.00 -4.60 -4.60 1.036e-03 8.218e-04 -2.145e-04 Halite 0.00 1.58 1.58 1.545e-01 1.812e-01 2.664e-02 Hexahydrite -0.95 -2.52 -1.57 0.000e+00 0 0.000e+00 @@ -2163,10 +2164,10 @@ Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00 pH = 7.371 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 222459 - Density (g/cm³) = 1.22975 - Volume (L) = 0.02032 - Viscosity (mPa s) = 2.47250 + Specific Conductance (µS/cm, 25°C) = 197853 + Density (g/cm³) = 1.22919 + Volume (L) = 0.02033 + Viscosity (mPa s) = 2.48495 Activity of water = 0.714 Ionic strength (mol/kgw) = 8.723e+00 Mass of water (kg) = 1.810e-02 @@ -2211,8 +2212,8 @@ Mg 1.550e+00 Na 3.544e+00 Na+ 3.544e+00 9.044e+00 0.550 0.956 0.407 1.80 S(6) 2.985e-01 - SO4-2 2.985e-01 1.109e-03 -0.525 -2.955 -2.430 26.96 - HSO4- 6.970e-09 4.496e-09 -8.157 -8.347 -0.190 42.28 + SO4-2 2.985e-01 1.109e-03 -0.525 -2.955 -2.430 28.72 + HSO4- 7.113e-09 4.588e-09 -8.148 -8.338 -0.190 42.28 ------------------------------Saturation indices------------------------------- @@ -2233,7 +2234,7 @@ S(6) 2.985e-01 Epsomite -0.81 -2.66 -1.85 MgSO4:7H2O Gaylussite -4.86 -14.28 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.82 -6.63 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.61 -25.75 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.65 -0.15 1.50 H2O @@ -2322,10 +2323,10 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00 pH = 7.375 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 213703 - Density (g/cm³) = 1.23728 - Volume (L) = 0.01674 - Viscosity (mPa s) = 2.71674 + Specific Conductance (µS/cm, 25°C) = 186206 + Density (g/cm³) = 1.23656 + Volume (L) = 0.01675 + Viscosity (mPa s) = 2.73450 Activity of water = 0.702 Ionic strength (mol/kgw) = 9.307e+00 Mass of water (kg) = 1.493e-02 @@ -2347,7 +2348,7 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.254e-06 1.686e-07 -5.647 -6.773 -1.126 8.89 + OH- 2.254e-06 1.686e-07 -5.647 -6.773 -1.126 8.88 H+ 2.982e-09 4.214e-08 -8.525 -7.375 1.150 0.00 H2O 5.551e+01 7.019e-01 1.744 -0.154 0.000 18.07 Br 2.947e-02 @@ -2355,7 +2356,7 @@ Br 2.947e-02 C(4) 3.330e-03 MgCO3 2.432e-03 2.432e-03 -2.614 -2.614 0.000 -17.09 HCO3- 6.924e-04 8.164e-05 -3.160 -4.088 -0.928 35.90 - CO3-2 2.028e-04 8.870e-08 -3.693 -7.052 -3.359 12.52 + CO3-2 2.028e-04 8.870e-08 -3.693 -7.052 -3.359 12.51 CO2 3.191e-06 1.076e-05 -5.496 -4.968 0.528 34.43 Ca 7.467e-03 Ca+2 7.467e-03 4.427e-02 -2.127 -1.354 0.773 -13.02 @@ -2370,8 +2371,8 @@ Mg 1.880e+00 Na 3.045e+00 Na+ 3.045e+00 8.730e+00 0.484 0.941 0.457 1.91 S(6) 3.561e-01 - SO4-2 3.561e-01 1.150e-03 -0.448 -2.939 -2.491 27.32 - HSO4- 6.314e-09 4.618e-09 -8.200 -8.336 -0.136 42.32 + SO4-2 3.561e-01 1.150e-03 -0.448 -2.939 -2.491 29.18 + HSO4- 6.444e-09 4.713e-09 -8.191 -8.327 -0.136 42.32 ------------------------------Saturation indices------------------------------- @@ -2457,7 +2458,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.803e-07 Calcite 0.00 -8.41 -8.41 3.284e-04 3.238e-04 -4.588e-06 Carnallite -2.26 2.17 4.42 0.000e+00 0 0.000e+00 Epsomite -0.60 -2.45 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 4.552e-03 4.508e-03 -4.353e-05 +Glauberite -0.00 -5.35 -5.35 4.552e-03 4.508e-03 -4.353e-05 Gypsum 0.00 -4.60 -4.60 8.495e-04 9.107e-04 6.112e-05 Halite 0.00 1.58 1.58 1.998e-01 2.051e-01 5.274e-03 Hexahydrite -0.73 -2.29 -1.57 0.000e+00 0 0.000e+00 @@ -2481,10 +2482,10 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 210567 - Density (g/cm³) = 1.24041 - Volume (L) = 0.01573 - Viscosity (mPa s) = 2.82291 + Specific Conductance (µS/cm, 25°C) = 181678 + Density (g/cm³) = 1.23961 + Volume (L) = 0.01574 + Viscosity (mPa s) = 2.84317 Activity of water = 0.697 Ionic strength (mol/kgw) = 9.534e+00 Mass of water (kg) = 1.403e-02 @@ -2493,8 +2494,8 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18 - Iterations = 32 - Gamma iterations = 6 + Iterations = 9 + Gamma iterations = 3 Osmotic coefficient = 1.68139 Density of water = 0.99704 Total H = 1.557491e+00 @@ -2529,8 +2530,8 @@ Mg 2.001e+00 Na 2.871e+00 Na+ 2.871e+00 8.608e+00 0.458 0.935 0.477 1.95 S(6) 3.809e-01 - SO4-2 3.809e-01 1.167e-03 -0.419 -2.933 -2.514 27.46 - HSO4- 6.104e-09 4.667e-09 -8.214 -8.331 -0.117 42.34 + SO4-2 3.809e-01 1.167e-03 -0.419 -2.933 -2.514 29.36 + HSO4- 6.229e-09 4.763e-09 -8.206 -8.322 -0.117 42.34 ------------------------------Saturation indices------------------------------- @@ -2551,7 +2552,7 @@ S(6) 3.809e-01 Epsomite -0.60 -2.45 -1.85 MgSO4:7H2O Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.37 -6.17 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.02 -25.35 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.66 -0.16 1.50 H2O @@ -2613,7 +2614,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.03 -4.28 -4.25 0.000e+00 0 0.000e+00 Bischofite -2.59 2.00 4.59 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.638e-07 -Calcite 0.00 -8.41 -8.41 3.238e-04 3.178e-04 -6.007e-06 +Calcite -0.00 -8.41 -8.41 3.238e-04 3.178e-04 -6.007e-06 Carnallite -2.14 2.28 4.42 0.000e+00 0 0.000e+00 Epsomite -0.54 -2.39 -1.85 0.000e+00 0 0.000e+00 Glauberite 0.00 -5.35 -5.35 4.508e-03 4.428e-03 -8.034e-05 @@ -2640,10 +2641,10 @@ Polyhalite -0.08 -13.82 -13.74 0.000e+00 0 0.000e+00 pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 207036 - Density (g/cm³) = 1.24421 - Volume (L) = 0.01471 - Viscosity (mPa s) = 2.95651 + Specific Conductance (µS/cm, 25°C) = 176353 + Density (g/cm³) = 1.24332 + Volume (L) = 0.01472 + Viscosity (mPa s) = 2.98015 Activity of water = 0.691 Ionic strength (mol/kgw) = 9.803e+00 Mass of water (kg) = 1.313e-02 @@ -2686,10 +2687,10 @@ Mg 2.139e+00 MgCO3 3.427e-03 3.427e-03 -2.465 -2.465 0.000 -17.09 MgOH+ 1.246e-03 1.170e-03 -2.905 -2.932 -0.027 (0) Na 2.680e+00 - Na+ 2.680e+00 8.467e+00 0.428 0.928 0.500 1.99 + Na+ 2.680e+00 8.467e+00 0.428 0.928 0.500 2.00 S(6) 4.118e-01 - SO4-2 4.118e-01 1.186e-03 -0.385 -2.926 -2.541 27.62 - HSO4- 5.883e-09 4.725e-09 -8.230 -8.326 -0.095 42.36 + SO4-2 4.118e-01 1.186e-03 -0.385 -2.926 -2.541 29.56 + HSO4- 6.004e-09 4.822e-09 -8.222 -8.317 -0.095 42.36 ------------------------------Saturation indices------------------------------- @@ -2703,7 +2704,7 @@ S(6) 4.118e-01 Bloedite -0.63 -2.98 -2.35 Na2Mg(SO4)2:4H2O Brucite -1.01 -11.89 -10.88 Mg(OH)2 Burkeite -6.57 -7.34 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -2.14 2.28 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Dolomite 3.29 -13.80 -17.09 CaMg(CO3)2 @@ -2799,10 +2800,10 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04 pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 202501 - Density (g/cm³) = 1.24735 - Volume (L) = 0.01368 - Viscosity (mPa s) = 3.09874 + Specific Conductance (µS/cm, 25°C) = 170258 + Density (g/cm³) = 1.24638 + Volume (L) = 0.01369 + Viscosity (mPa s) = 3.12540 Activity of water = 0.686 Ionic strength (mol/kgw) = 1.005e+01 Mass of water (kg) = 1.221e-02 @@ -2811,8 +2812,8 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.32 - Iterations = 23 - Gamma iterations = 5 + Iterations = 9 + Gamma iterations = 3 Osmotic coefficient = 1.75312 Density of water = 0.99704 Total H = 1.355889e+00 @@ -2847,8 +2848,8 @@ Mg 2.276e+00 Na 2.509e+00 Na+ 2.509e+00 8.367e+00 0.399 0.923 0.523 2.04 S(6) 4.419e-01 - SO4-2 4.419e-01 1.196e-03 -0.355 -2.922 -2.568 27.77 - HSO4- 5.641e-09 4.763e-09 -8.249 -8.322 -0.074 42.37 + SO4-2 4.419e-01 1.196e-03 -0.355 -2.922 -2.568 29.75 + HSO4- 5.757e-09 4.861e-09 -8.240 -8.313 -0.074 42.37 ------------------------------Saturation indices------------------------------- @@ -2935,7 +2936,7 @@ Calcite 0.00 -8.41 -8.41 3.121e-04 3.058e-04 -6.308e-06 Carnallite -2.05 2.38 4.42 0.000e+00 0 0.000e+00 Epsomite -0.42 -2.27 -1.85 0.000e+00 0 0.000e+00 Glauberite -0.00 -5.35 -5.35 3.869e-03 3.038e-03 -8.316e-04 -Gypsum 0.00 -4.60 -4.60 1.036e-03 1.033e-03 -3.627e-06 +Gypsum -0.00 -4.60 -4.60 1.036e-03 1.033e-03 -3.627e-06 Halite 0.00 1.58 1.58 2.160e-01 2.218e-01 5.863e-03 Hexahydrite -0.54 -2.10 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.00 -1.27 -0.27 0.000e+00 0 0.000e+00 @@ -2958,10 +2959,10 @@ Polyhalite 0.00 -13.74 -13.74 2.746e-04 7.008e-04 4.262e-04 pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 196990 - Density (g/cm³) = 1.25038 - Volume (L) = 0.01263 - Viscosity (mPa s) = 3.26247 + Specific Conductance (µS/cm, 25°C) = 163252 + Density (g/cm³) = 1.24930 + Volume (L) = 0.01264 + Viscosity (mPa s) = 3.29229 Activity of water = 0.680 Ionic strength (mol/kgw) = 1.029e+01 Mass of water (kg) = 1.130e-02 @@ -3006,8 +3007,8 @@ Mg 2.423e+00 Na 2.341e+00 Na+ 2.341e+00 8.287e+00 0.369 0.918 0.549 2.08 S(6) 4.744e-01 - SO4-2 4.744e-01 1.200e-03 -0.324 -2.921 -2.597 27.91 - HSO4- 5.377e-09 4.790e-09 -8.269 -8.320 -0.050 42.39 + SO4-2 4.744e-01 1.200e-03 -0.324 -2.921 -2.597 29.93 + HSO4- 5.488e-09 4.888e-09 -8.261 -8.311 -0.050 42.39 ------------------------------Saturation indices------------------------------- @@ -3030,7 +3031,7 @@ S(6) 4.744e-01 Glaserite -2.40 -6.21 -3.80 NaK3(SO4)2 Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.10 -25.27 -29.37 K2Ca5(SO4)6H2O - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.54 -2.10 -1.57 MgSO4:6H2O @@ -3093,7 +3094,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.369e-07 Calcite 0.00 -8.41 -8.41 3.058e-04 3.007e-04 -5.076e-06 Carnallite -2.03 2.40 4.42 0.000e+00 0 0.000e+00 Epsomite -0.38 -2.23 -1.85 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.35 -5.35 3.038e-03 2.540e-03 -4.976e-04 +Glauberite 0.00 -5.35 -5.35 3.038e-03 2.540e-03 -4.976e-04 Gypsum 0.00 -4.60 -4.60 1.033e-03 1.058e-03 2.566e-05 Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.499e-03 Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00 @@ -3117,10 +3118,10 @@ Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04 pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 193305 - Density (g/cm³) = 1.25269 - Volume (L) = 0.01200 - Viscosity (mPa s) = 3.38595 + Specific Conductance (µS/cm, 25°C) = 158442 + Density (g/cm³) = 1.25155 + Volume (L) = 0.01201 + Viscosity (mPa s) = 3.41850 Activity of water = 0.676 Ionic strength (mol/kgw) = 1.047e+01 Mass of water (kg) = 1.075e-02 @@ -3165,8 +3166,8 @@ Mg 2.524e+00 Na 2.227e+00 Na+ 2.227e+00 8.227e+00 0.348 0.915 0.567 2.11 S(6) 4.989e-01 - SO4-2 4.989e-01 1.203e-03 -0.302 -2.920 -2.618 28.02 - HSO4- 5.210e-09 4.811e-09 -8.283 -8.318 -0.035 42.40 + SO4-2 4.989e-01 1.203e-03 -0.302 -2.920 -2.618 30.06 + HSO4- 5.318e-09 4.910e-09 -8.274 -8.309 -0.035 42.40 ------------------------------Saturation indices------------------------------- @@ -3187,7 +3188,7 @@ S(6) 4.989e-01 Epsomite -0.38 -2.23 -1.85 MgSO4:7H2O Gaylussite -5.07 -14.49 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.50 -6.30 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.05 -25.31 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O @@ -3252,12 +3253,12 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.978e-07 Calcite 0.00 -8.41 -8.41 3.007e-04 2.942e-04 -6.456e-06 Carnallite -2.01 2.42 4.42 0.000e+00 0 0.000e+00 Epsomite -0.34 -2.19 -1.85 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.35 -5.35 2.540e-03 2.040e-03 -4.999e-04 +Glauberite 0.00 -5.35 -5.35 2.540e-03 2.040e-03 -4.999e-04 Gypsum 0.00 -4.60 -4.60 1.058e-03 1.112e-03 5.332e-05 Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03 Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00 Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 +Polyhalite 0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 -----------------------------Solution composition------------------------------ @@ -3276,10 +3277,10 @@ Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 pH = 7.376 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 189287 - Density (g/cm³) = 1.25552 - Volume (L) = 0.01138 - Viscosity (mPa s) = 3.53535 + Specific Conductance (µS/cm, 25°C) = 153077 + Density (g/cm³) = 1.25429 + Volume (L) = 0.01139 + Viscosity (mPa s) = 3.57162 Activity of water = 0.672 Ionic strength (mol/kgw) = 1.068e+01 Mass of water (kg) = 1.020e-02 @@ -3324,8 +3325,8 @@ Mg 2.638e+00 Na 2.104e+00 Na+ 2.104e+00 8.154e+00 0.323 0.911 0.588 2.15 S(6) 5.286e-01 - SO4-2 5.286e-01 1.207e-03 -0.277 -2.918 -2.641 28.14 - HSO4- 5.038e-09 4.837e-09 -8.298 -8.315 -0.018 42.41 + SO4-2 5.286e-01 1.207e-03 -0.277 -2.918 -2.641 30.21 + HSO4- 5.141e-09 4.936e-09 -8.289 -8.307 -0.018 42.41 ------------------------------Saturation indices------------------------------- @@ -3346,7 +3347,7 @@ S(6) 5.286e-01 Epsomite -0.34 -2.19 -1.85 MgSO4:7H2O Gaylussite -5.10 -14.52 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.61 -6.42 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.01 -25.36 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.17 1.50 H2O @@ -3369,7 +3370,7 @@ S(6) 5.286e-01 Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.73 0.17 0.90 KCl @@ -3411,7 +3412,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.567e-07 Calcite 0.00 -8.41 -8.41 2.942e-04 2.856e-04 -8.634e-06 Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00 Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04 +Glauberite -0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04 Gypsum -0.00 -4.60 -4.60 1.112e-03 0 -1.112e-03 Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.235e-03 Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00 @@ -3435,10 +3436,10 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 185142 - Density (g/cm³) = 1.25892 - Volume (L) = 0.01080 - Viscosity (mPa s) = 3.70710 + Specific Conductance (µS/cm, 25°C) = 147417 + Density (g/cm³) = 1.25755 + Volume (L) = 0.01081 + Viscosity (mPa s) = 3.74839 Activity of water = 0.667 Ionic strength (mol/kgw) = 1.091e+01 Mass of water (kg) = 9.689e-03 @@ -3447,7 +3448,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60 - Iterations = 13 + Iterations = 11 Gamma iterations = 4 Osmotic coefficient = 1.89560 Density of water = 0.99704 @@ -3460,7 +3461,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.322e-06 1.613e-07 -5.364 -6.792 -1.428 10.86 + OH- 4.322e-06 1.613e-07 -5.364 -6.792 -1.428 10.87 H+ 1.934e-09 4.184e-08 -8.713 -7.378 1.335 0.00 H2O 5.551e+01 6.665e-01 1.744 -0.176 0.000 18.07 Br 4.542e-02 @@ -3468,23 +3469,23 @@ Br 4.542e-02 C(4) 9.222e-03 MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09 HCO3- 1.107e-03 7.810e-05 -2.956 -4.107 -1.151 37.14 - CO3-2 7.413e-04 8.547e-08 -3.130 -7.068 -3.938 14.21 + CO3-2 7.413e-04 8.547e-08 -3.130 -7.068 -3.938 14.22 CO2 2.728e-06 1.076e-05 -5.564 -4.968 0.596 34.43 Ca 4.617e-03 - Ca+2 4.617e-03 4.595e-02 -2.336 -1.338 0.998 -12.43 + Ca+2 4.617e-03 4.595e-02 -2.336 -1.338 0.998 -12.42 Cl 6.294e+00 Cl- 6.294e+00 4.724e+00 0.799 0.674 -0.125 20.69 K 2.293e-01 - K+ 2.293e-01 2.918e-01 -0.640 -0.535 0.105 14.24 + K+ 2.293e-01 2.918e-01 -0.640 -0.535 0.105 14.25 Mg 2.756e+00 - Mg+2 2.746e+00 1.018e+02 0.439 2.008 1.569 -15.68 + Mg+2 2.746e+00 1.018e+02 0.439 2.008 1.569 -15.67 MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09 MgOH+ 2.160e-03 2.517e-03 -2.666 -2.599 0.067 (0) Na 1.983e+00 Na+ 1.983e+00 8.077e+00 0.297 0.907 0.610 2.18 S(6) 5.653e-01 - SO4-2 5.653e-01 1.220e-03 -0.248 -2.913 -2.666 28.27 - HSO4- 4.875e-09 4.864e-09 -8.312 -8.313 -0.001 42.42 + SO4-2 5.653e-01 1.220e-03 -0.248 -2.913 -2.666 30.38 + HSO4- 4.975e-09 4.964e-09 -8.303 -8.304 -0.001 42.42 ------------------------------Saturation indices------------------------------- @@ -3505,7 +3506,7 @@ S(6) 5.653e-01 Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O @@ -3570,7 +3571,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.284e-07 Calcite 0.00 -8.41 -8.41 2.856e-04 2.716e-04 -1.398e-05 Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00 Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04 +Glauberite -0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04 Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00 Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03 Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00 @@ -3594,10 +3595,10 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04 pH = 7.386 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 180044 - Density (g/cm³) = 1.26371 - Volume (L) = 0.01018 - Viscosity (mPa s) = 3.94431 + Specific Conductance (µS/cm, 25°C) = 140319 + Density (g/cm³) = 1.26219 + Volume (L) = 0.01020 + Viscosity (mPa s) = 3.99402 Activity of water = 0.660 Ionic strength (mol/kgw) = 1.122e+01 Mass of water (kg) = 9.142e-03 @@ -3619,7 +3620,7 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.862e-06 1.623e-07 -5.313 -6.790 -1.476 11.24 + OH- 4.862e-06 1.623e-07 -5.313 -6.790 -1.476 11.25 H+ 1.765e-09 4.115e-08 -8.753 -7.386 1.368 0.00 H2O 5.551e+01 6.600e-01 1.744 -0.180 0.000 18.07 Br 4.814e-02 @@ -3642,8 +3643,8 @@ Mg 2.900e+00 Na 1.845e+00 Na+ 1.845e+00 7.984e+00 0.266 0.902 0.636 2.24 S(6) 6.200e-01 - SO4-2 6.200e-01 1.249e-03 -0.208 -2.903 -2.696 28.44 - HSO4- 4.695e-09 4.896e-09 -8.328 -8.310 0.018 42.44 + SO4-2 6.200e-01 1.249e-03 -0.208 -2.903 -2.696 30.60 + HSO4- 4.791e-09 4.997e-09 -8.320 -8.301 0.018 42.44 ------------------------------Saturation indices------------------------------- @@ -3664,7 +3665,7 @@ S(6) 6.200e-01 Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O @@ -3753,10 +3754,10 @@ Polyhalite 0.00 -13.74 -13.74 1.563e-03 1.740e-03 1.768e-04 pH = 7.394 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 174324 - Density (g/cm³) = 1.26978 - Volume (L) = 0.00957 - Viscosity (mPa s) = 4.24936 + Specific Conductance (µS/cm, 25°C) = 132216 + Density (g/cm³) = 1.26804 + Volume (L) = 0.00958 + Viscosity (mPa s) = 4.31212 Activity of water = 0.652 Ionic strength (mol/kgw) = 1.158e+01 Mass of water (kg) = 8.595e-03 @@ -3785,7 +3786,7 @@ Br 5.121e-02 Br- 5.121e-02 7.144e-02 -1.291 -1.146 0.145 26.54 C(4) 1.410e-02 MgCO3 1.149e-02 1.149e-02 -1.940 -1.940 0.000 -17.09 - HCO3- 1.399e-03 7.922e-05 -2.854 -4.101 -1.247 37.64 + HCO3- 1.399e-03 7.922e-05 -2.854 -4.101 -1.247 37.65 CO3-2 1.213e-03 8.990e-08 -2.916 -7.046 -4.130 14.91 CO2 2.533e-06 1.076e-05 -5.596 -4.968 0.628 34.43 Ca 3.676e-03 @@ -3801,8 +3802,8 @@ Mg 3.063e+00 Na 1.697e+00 Na+ 1.697e+00 7.876e+00 0.230 0.896 0.667 2.30 S(6) 6.901e-01 - SO4-2 6.901e-01 1.284e-03 -0.161 -2.892 -2.730 28.65 - HSO4- 4.512e-09 4.934e-09 -8.346 -8.307 0.039 42.46 + SO4-2 6.901e-01 1.284e-03 -0.161 -2.892 -2.730 30.86 + HSO4- 4.605e-09 5.036e-09 -8.337 -8.298 0.039 42.46 ------------------------------Saturation indices------------------------------- diff --git a/phreeqc3-examples/ex18.out b/phreeqc3-examples/ex18.out index e92ed683..dc9986e5 100644 --- a/phreeqc3-examples/ex18.out +++ b/phreeqc3-examples/ex18.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -117,18 +118,18 @@ Initial solution 1. Recharge number 3 pH = 7.550 pe = 0.000 - Specific Conductance (µS/cm, 10°C) = 271 + Specific Conductance (µS/cm, 10°C) = 278 Density (g/cm³) = 0.99999 Volume (L) = 1.00035 - Viscosity (mPa s) = 1.31276 + Viscosity (mPa s) = 1.31358 Activity of water = 1.000 - Ionic strength (mol/kgw) = 6.543e-03 + Ionic strength (mol/kgw) = 6.588e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.016e-03 + Total alkalinity (eq/kg) = 4.014e-03 Total CO2 (mol/kg) = 4.300e-03 Temperature (°C) = 9.90 - Electrical balance (eq) = 1.063e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 + Electrical balance (eq) = 1.077e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25 Iterations = 8 Total H = 1.110164e+02 Total O = 5.551946e+01 @@ -142,93 +143,95 @@ Initial solution 1. Recharge number 3 H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 C(4) 4.300e-03 - HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 22.87 - CO2 2.971e-04 2.974e-04 -3.527 -3.527 0.000 33.66 - MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 - CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96 - CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.29 - CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66 - MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 - FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) - FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) - NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 - (CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31 + HCO3- 3.951e-03 3.642e-03 -2.403 -2.439 -0.035 22.89 + CO2 2.987e-04 2.990e-04 -3.525 -3.524 0.000 33.66 + MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93 + CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93 + CO3-2 5.802e-06 4.190e-06 -5.236 -5.378 -0.141 -6.10 + CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66 + MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07 + FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0) + FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0) + NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86 + KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92 + (CO2)2 9.509e-10 9.523e-10 -9.022 -9.021 0.001 67.31 Ca 1.200e-03 - Ca+2 1.152e-03 8.324e-04 -2.938 -3.080 -0.141 -18.31 - CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96 - CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78 - CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66 - CaOH+ 5.328e-09 4.901e-09 -8.273 -8.310 -0.036 (0) - CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0) + Ca+2 1.176e-03 8.486e-04 -2.930 -3.071 -0.142 -18.31 + CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78 + CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93 + CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66 + CaOH+ 5.433e-09 4.996e-09 -8.265 -8.301 -0.036 (0) + CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0) Cl 2.000e-05 Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 - FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) - HCl 1.948e-13 1.960e-13 -12.711 -12.708 0.003 (0) + FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0) + HCl 1.947e-13 1.960e-13 -12.711 -12.708 0.003 (0) Fe(2) 1.000e-06 - Fe+2 7.297e-07 5.298e-07 -6.137 -6.276 -0.139 -23.20 - FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) - FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) - FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09 - FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0) - FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) - Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0) - FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0) - Fe(OH)3- 1.678e-16 1.546e-16 -15.775 -15.811 -0.036 (0) + Fe+2 7.288e-07 5.286e-07 -6.137 -6.277 -0.139 -23.19 + FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0) + FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0) + FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09 + FeOH+ 1.962e-09 1.807e-09 -8.707 -8.743 -0.036 (0) + FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0) + Fe(OH)2 1.366e-13 1.368e-13 -12.865 -12.864 0.001 (0) + FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0) + Fe(OH)3- 1.674e-16 1.542e-16 -15.776 -15.812 -0.036 (0) H(0) 1.316e-18 - H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63 + H2 6.578e-19 6.588e-19 -18.182 -18.181 0.001 28.63 K 2.000e-05 - K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43 - KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 + K+ 1.995e-05 1.832e-05 -4.700 -4.737 -0.037 8.43 + KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38 + KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92 Mg 1.010e-03 - Mg+2 9.648e-04 7.000e-04 -3.016 -3.155 -0.139 -21.10 - MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 - MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 - MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 - MgOH+ 2.321e-08 2.144e-08 -7.634 -7.669 -0.034 (0) - Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 + Mg+2 9.647e-04 6.992e-04 -3.016 -3.155 -0.140 -21.10 + MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93 + MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55 + MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07 + MgOH+ 2.319e-08 2.142e-08 -7.635 -7.669 -0.034 (0) + Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55 Na 2.000e-05 - Na+ 1.996e-05 1.838e-05 -4.700 -4.736 -0.036 -2.42 - NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 - NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 - NaOH 1.899e-22 1.902e-22 -21.722 -21.721 0.001 (0) + Na+ 1.994e-05 1.835e-05 -4.700 -4.736 -0.036 -2.42 + NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86 + NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96 + NaOH 1.896e-22 1.898e-22 -21.722 -21.722 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 S(6) 1.600e-04 - SO4-2 1.352e-04 9.734e-05 -3.869 -4.012 -0.143 11.93 - CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78 - MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 - NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 - KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 - Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 - FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09 - HSO4- 2.132e-10 1.961e-10 -9.671 -9.708 -0.036 38.92 - CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0) - FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0) + SO4-2 1.350e-04 9.710e-05 -3.870 -4.013 -0.143 14.49 + CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78 + MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55 + KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38 + NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96 + Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55 + FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09 + HSO4- 2.127e-10 1.956e-10 -9.672 -9.709 -0.036 38.92 + CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0) + FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Anhydrite -2.97 -7.09 -4.12 CaSO4 - Aragonite -0.20 -8.46 -8.25 CaCO3 - Arcanite -11.37 -13.48 -2.11 K2SO4 - Calcite -0.06 -8.46 -8.40 CaCO3 - CH2O -33.73 -33.73 0.00 CH2O - CO2(g) -2.26 -3.53 -1.27 CO2 - Dolomite -0.11 -16.99 -16.88 CaMg(CO3)2 - Epsomite -5.33 -7.17 -1.83 MgSO4:7H2O - Gypsum -2.49 -7.09 -4.60 CaSO4:2H2O + Anhydrite -2.96 -7.08 -4.12 CaSO4 + Aragonite -0.19 -8.45 -8.25 CaCO3 + Arcanite -11.38 -13.49 -2.11 K2SO4 + Calcite -0.05 -8.45 -8.40 CaCO3 + CH2O -33.72 -33.72 0.00 CH2O + CO2(g) -2.26 -3.52 -1.27 CO2 + Dolomite -0.10 -16.98 -16.88 CaMg(CO3)2 + Epsomite -5.34 -7.17 -1.83 MgSO4:7H2O + Gypsum -2.49 -7.08 -4.60 CaSO4:2H2O H2(g) -15.13 -18.18 -3.05 H2 H2O(g) -1.91 -0.00 1.91 H2O Halite -11.03 -9.47 1.56 NaCl Hexahydrite -5.58 -7.17 -1.59 MgSO4:6H2O Kieserite -5.85 -7.17 -1.32 MgSO4:H2O Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O - Mirabilite -11.51 -13.48 -1.97 Na2SO4:10H2O + Mirabilite -11.51 -13.49 -1.97 Na2SO4:10H2O O2(g) -58.39 -61.15 -2.76 O2 - Siderite -0.86 -11.66 -10.79 FeCO3 + Siderite -0.86 -11.65 -10.79 FeCO3 Sylvite -9.47 -9.47 0.00 KCl - Thenardite -13.25 -13.48 -0.23 Na2SO4 + Thenardite -13.26 -13.49 -0.23 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -253,138 +256,140 @@ Initial solution 2. Mysse pH = 6.610 pe = 0.000 - Specific Conductance (µS/cm, 63°C) = 9924 - Density (g/cm³) = 0.98525 - Volume (L) = 1.01937 - Viscosity (mPa s) = 0.45381 + Specific Conductance (µS/cm, 63°C) = 10507 + Density (g/cm³) = 0.98520 + Volume (L) = 1.01942 + Viscosity (mPa s) = 0.45606 Activity of water = 0.999 - Ionic strength (mol/kgw) = 7.390e-02 + Ionic strength (mol/kgw) = 7.101e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.286e-03 + Total alkalinity (eq/kg) = 5.294e-03 Total CO2 (mol/kg) = 6.870e-03 Temperature (°C) = 63.00 - Electrical balance (eq) = 3.215e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.14 + Electrical balance (eq) = 3.207e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.22 Iterations = 8 (16 overall) Total H = 1.110179e+02 - Total O = 5.560451e+01 + Total O = 5.560452e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) - S(-2)/S(6) -3.6464 -0.2432 + S(-2)/S(6) -3.6540 -0.2437 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 - H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 + OH- 5.957e-07 4.608e-07 -6.225 -6.337 -0.112 -3.63 + H+ 2.959e-07 2.455e-07 -6.529 -6.610 -0.081 0.00 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 C(4) 6.870e-03 - HCO3- 4.610e-03 3.661e-03 -2.336 -2.436 -0.100 26.07 - CO2 1.753e-03 1.773e-03 -2.756 -2.751 0.005 36.36 - CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 - NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 - MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 - CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 - CO3-2 2.732e-06 1.086e-06 -5.563 -5.964 -0.401 -2.45 - MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 - (CO2)2 1.558e-07 1.585e-07 -6.807 -6.800 0.007 72.72 - FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) - FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) + HCO3- 4.575e-03 3.644e-03 -2.340 -2.438 -0.099 25.86 + CO2 1.746e-03 1.765e-03 -2.758 -2.753 0.005 36.36 + CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62 + NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20 + MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10 + CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51 + KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50 + CO3-2 2.687e-06 1.082e-06 -5.571 -5.966 -0.395 -2.58 + MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09 + (CO2)2 1.545e-07 1.571e-07 -6.811 -6.804 0.007 72.72 + FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0) + FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0) Ca 1.128e-02 - Ca+2 7.562e-03 3.022e-03 -2.121 -2.520 -0.398 -17.56 - CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 - CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 - CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 - CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) - CaOH+ 2.600e-09 2.040e-09 -8.585 -8.690 -0.105 (0) + Ca+2 7.821e-03 3.163e-03 -2.107 -2.500 -0.393 -17.58 + CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42 + CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62 + CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51 + CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0) + CaOH+ 2.712e-09 2.135e-09 -8.567 -8.671 -0.104 (0) Cl 1.785e-02 - Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 - HCl 8.590e-10 9.235e-10 -9.066 -9.035 0.031 (0) - FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) + Cl- 1.785e-02 1.388e-02 -1.748 -1.858 -0.109 18.29 + HCl 8.646e-10 9.269e-10 -9.063 -9.033 0.030 (0) + FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0) Fe(2) 4.000e-07 - Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) - Fe+2 5.993e-08 2.462e-08 -7.222 -7.609 -0.386 -19.94 - FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 - FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) - Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) - FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) - FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) - FeOH+ 4.978e-10 3.930e-10 -9.303 -9.406 -0.103 (0) - Fe(OH)2 2.509e-13 2.552e-13 -12.601 -12.593 0.007 (0) - FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) - Fe(OH)3- 6.802e-17 5.370e-17 -16.167 -16.270 -0.103 (0) -H(0) 1.177e-09 - H2 5.885e-10 5.986e-10 -9.230 -9.223 0.007 28.58 + Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) + Fe+2 5.995e-08 2.491e-08 -7.222 -7.604 -0.381 -19.95 + FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81 + FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0) + Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0) + FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0) + FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0) + FeOH+ 5.020e-10 3.976e-10 -9.299 -9.401 -0.101 (0) + Fe(OH)2 2.540e-13 2.582e-13 -12.595 -12.588 0.007 (0) + FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0) + Fe(OH)3- 6.860e-17 5.434e-17 -16.164 -16.265 -0.101 (0) +H(0) 1.219e-09 + H2 6.097e-10 6.197e-10 -9.215 -9.208 0.007 28.58 K 2.540e-03 - K+ 2.503e-03 1.934e-03 -2.601 -2.714 -0.112 10.02 - KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 + K+ 2.339e-03 1.814e-03 -2.631 -2.741 -0.110 10.01 + KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45 + KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50 Mg 4.540e-03 - MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 - Mg+2 1.847e-03 7.643e-04 -2.733 -3.117 -0.383 -22.47 - MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 - Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 - MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 - MgOH+ 2.939e-07 2.368e-07 -6.532 -6.626 -0.094 (0) + MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04 + Mg+2 1.985e-03 8.301e-04 -2.702 -3.081 -0.379 -22.49 + MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10 + Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88 + MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09 + MgOH+ 3.184e-07 2.572e-07 -6.497 -6.590 -0.093 (0) Na 3.189e-02 - Na+ 3.123e-02 2.464e-02 -1.505 -1.608 -0.103 0.10 - NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 - NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 - NaOH 1.116e-18 1.135e-18 -17.952 -17.945 0.007 (0) + Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09 + NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67 + NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20 + NaOH 1.044e-18 1.062e-18 -17.981 -17.974 0.007 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.066 -63.058 0.007 32.51 + O2 0.000e+00 0.000e+00 -63.096 -63.088 0.007 32.51 S(-2) 2.600e-04 - HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 - H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 42.59 - Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) - Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) - S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0) - (H2S)2 1.345e-09 1.368e-09 -8.871 -8.864 0.007 27.88 + HS- 1.480e-04 1.145e-04 -3.830 -3.941 -0.112 21.38 + H2S 1.114e-04 1.132e-04 -3.953 -3.946 0.007 42.59 + Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) + Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0) + S-2 1.440e-09 5.668e-10 -8.842 -9.247 -0.405 (0) + (H2S)2 1.351e-09 1.373e-09 -8.869 -8.862 0.007 27.88 S(6) 1.986e-02 - SO4-2 1.320e-02 5.093e-03 -1.880 -2.293 -0.414 16.79 - CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 - MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 - NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 - Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 - KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 - HSO4- 3.953e-07 3.102e-07 -6.403 -6.508 -0.105 41.70 - FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 - CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) - FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) + SO4-2 1.136e-02 4.443e-03 -1.945 -2.352 -0.408 23.91 + CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42 + NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67 + MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04 + KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45 + Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88 + HSO4- 3.438e-07 2.706e-07 -6.464 -6.568 -0.104 41.70 + FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81 + CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0) + FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(336 K, 1 atm) - Anhydrite -0.07 -4.81 -4.75 CaSO4 - Aragonite 0.19 -8.48 -8.67 CaCO3 - Arcanite -6.17 -7.72 -1.55 K2SO4 - Calcite 0.44 -8.48 -8.92 CaCO3 - CH2O -14.60 -14.60 0.00 CH2O + Anhydrite -0.11 -4.85 -4.75 CaSO4 + Aragonite 0.20 -8.47 -8.67 CaCO3 + Arcanite -6.28 -7.84 -1.55 K2SO4 + Calcite 0.46 -8.47 -8.92 CaCO3 + CH2O -14.58 -14.58 0.00 CH2O CO2(g) -0.95 -2.75 -1.80 CO2 - Dolomite 0.49 -17.56 -18.06 CaMg(CO3)2 - Epsomite -3.91 -5.41 -1.50 MgSO4:7H2O - FeS(ppt) -1.03 -4.94 -3.92 FeS - Gypsum -0.15 -4.81 -4.66 CaSO4:2H2O - H2(g) -6.08 -9.22 -3.14 H2 + Dolomite 0.54 -17.51 -18.06 CaMg(CO3)2 + Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O + FeS(ppt) -1.02 -4.93 -3.92 FeS + Gypsum -0.19 -4.85 -4.66 CaSO4:2H2O + H2(g) -6.07 -9.21 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O H2S(g) -2.63 -10.55 -7.92 H2S - Halite -5.06 -3.47 1.60 NaCl - Hexahydrite -3.90 -5.41 -1.51 MgSO4:6H2O - Kieserite -4.09 -5.41 -1.32 MgSO4:H2O - Mackinawite -0.29 -4.94 -4.65 FeS - Melanterite -8.05 -9.91 -1.85 FeSO4:7H2O - Mirabilite -5.46 -5.52 -0.06 Na2SO4:10H2O - O2(g) -59.99 -63.06 -3.07 O2 - Pyrite 7.98 -9.57 -17.54 FeS2 - Siderite -2.48 -13.57 -11.10 FeCO3 - Sulfur -2.11 1.98 4.09 S - Sylvite -4.57 -4.57 0.00 KCl - Thenardite -5.02 -5.51 -0.49 Na2SO4 + Halite -5.09 -3.50 1.60 NaCl + Hexahydrite -3.92 -5.44 -1.51 MgSO4:6H2O + Kieserite -4.11 -5.43 -1.32 MgSO4:H2O + Mackinawite -0.29 -4.93 -4.65 FeS + Melanterite -8.11 -9.96 -1.85 FeSO4:7H2O + Mirabilite -5.58 -5.63 -0.06 Na2SO4:10H2O + O2(g) -60.02 -63.09 -3.07 O2 + Pyrite 7.97 -9.57 -17.54 FeS2 + Siderite -2.47 -13.57 -11.10 FeCO3 + Sulfur -2.13 1.97 4.09 S + Sylvite -4.60 -4.60 0.00 KCl + Thenardite -5.14 -5.63 -0.49 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -399,7 +404,7 @@ Solution 1: Recharge number 3 Input Delta Input+Delta pH 7.550e+00 + 0.000e+00 = 7.550e+00 - Alkalinity 4.016e-03 + 1.063e-04 = 4.122e-03 + Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03 @@ -423,17 +428,17 @@ Solution 2: Mysse Input Delta Input+Delta pH 6.610e+00 + 0.000e+00 = 6.610e+00 - Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03 + Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.177e-09 + 0.000e+00 = 1.177e-09 + H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.229e-03 = 3.066e-02 + Na 3.189e-02 + -1.221e-03 = 3.067e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -446,8 +451,8 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 0 = 3 13C Calcite -1.5 + 0 = -1.5 - 34S Anhydrite 13.5 + -0.715702 = 12.7843 - 13C CH2O -25 + 3.93546 = -21.0645 + 34S Anhydrite 13.5 + -0.70933 = 12.7907 + 13C CH2O -25 + 3.88835 = -21.1116 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum @@ -455,24 +460,24 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) - Dolomite 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.49) - Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.44) - Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.07) - CH2O 4.222e-03 2.482e-03 5.808e-03 CH2O ( , ) - Goethite 9.867e-04 5.146e-04 1.418e-03 FeOOH ( , ) - Pyrite -9.873e-04 -1.417e-03 -5.163e-04 FeS2 ( , ) - MgX2 -7.665e-03 -8.591e-03 -6.972e-03 MgX2 ( , ) - NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) + Dolomite 1.120e-02 1.022e-02 1.195e-02 CaMg(CO3)2 ( 1.07, 0.54) + Calcite -2.404e-02 -2.597e-02 -2.112e-02 CaCO3 ( 0.47, 0.46) + Anhydrite 2.292e-02 2.037e-02 2.378e-02 CaSO4 ( -2.34, -0.11) + CH2O 4.214e-03 2.473e-03 5.798e-03 CH2O ( , ) + Goethite 9.845e-04 5.123e-04 1.415e-03 FeOOH ( , ) + Pyrite -9.851e-04 -1.414e-03 -5.140e-04 FeS2 ( , ) + MgX2 -7.669e-03 -8.595e-03 -6.972e-03 MgX2 ( , ) + NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , ) + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) Redox mole transfers: - Fe(3) 9.867e-04 - H(0) -1.177e-09 - S(-2) -2.235e-03 + Fe(3) 9.845e-04 + H(0) -1.219e-09 + S(-2) -2.230e-03 -Sum of residuals (epsilons in documentation): 2.313e+00 -Sum of delta/uncertainty limit: 4.445e+00 +Sum of residuals (epsilons in documentation): 2.315e+00 +Sum of delta/uncertainty limit: 4.435e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. @@ -483,7 +488,7 @@ Solution 1: Recharge number 3 Input Delta Input+Delta pH 7.550e+00 + 0.000e+00 = 7.550e+00 - Alkalinity 4.016e-03 + 1.063e-04 = 4.122e-03 + Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03 @@ -507,17 +512,17 @@ Solution 2: Mysse Input Delta Input+Delta pH 6.610e+00 + 0.000e+00 = 6.610e+00 - Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03 + Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 6.870e-03 + -3.426e-04 = 6.527e-03 + C(4) 6.870e-03 + -3.383e-04 = 6.532e-03 Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.177e-09 + 0.000e+00 = 1.177e-09 + H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.229e-03 = 3.066e-02 + Na 3.189e-02 + -1.221e-03 = 3.067e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -530,7 +535,7 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 2 = 5 13C Calcite -1.5 + -1 = -2.5 - 34S Anhydrite 13.5 + -0.146069 = 13.3539 + 34S Anhydrite 13.5 + -0.146689 = 13.3533 13C CH2O -25 + 5 = -20 34S Pyrite -22 + 2 = -20 @@ -539,24 +544,24 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) - Dolomite 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.49) - Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.44) - Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.07) - CH2O 3.488e-03 2.482e-03 4.301e-03 CH2O ( , ) - Goethite 7.909e-04 5.146e-04 1.016e-03 FeOOH ( , ) - Pyrite -7.915e-04 -1.015e-03 -5.163e-04 FeS2 ( , ) - Ca.75Mg.25X2 -7.665e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) - NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) + Dolomite 5.447e-03 4.995e-03 5.843e-03 CaMg(CO3)2 ( 1.07, 0.54) + Calcite -1.215e-02 -1.336e-02 -1.066e-02 CaCO3 ( 0.47, 0.46) + Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.34, -0.11) + CH2O 3.489e-03 2.473e-03 4.302e-03 CH2O ( , ) + Goethite 7.911e-04 5.123e-04 1.016e-03 FeOOH ( , ) + Pyrite -7.917e-04 -1.016e-03 -5.140e-04 FeS2 ( , ) + Ca.75Mg.25X2 -7.669e-03 -8.595e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) + NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , ) + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) Redox mole transfers: - Fe(3) 7.909e-04 - H(0) -1.177e-09 + Fe(3) 7.911e-04 + H(0) -1.219e-09 S(-2) -1.843e-03 -Sum of residuals (epsilons in documentation): 3.321e+00 -Sum of delta/uncertainty limit: 7.370e+00 +Sum of residuals (epsilons in documentation): 3.311e+00 +Sum of delta/uncertainty limit: 7.361e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. diff --git a/phreeqc3-examples/ex19.out b/phreeqc3-examples/ex19.out index 32b57c60..c2e5f346 100644 --- a/phreeqc3-examples/ex19.out +++ b/phreeqc3-examples/ex19.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/phreeqc3-examples/ex19b.out b/phreeqc3-examples/ex19b.out index effb8a87..b006a676 100644 --- a/phreeqc3-examples/ex19b.out +++ b/phreeqc3-examples/ex19b.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/phreeqc3-examples/ex2.out b/phreeqc3-examples/ex2.out index ef3ccc3c..84e5f510 100644 --- a/phreeqc3-examples/ex2.out +++ b/phreeqc3-examples/ex2.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -136,10 +137,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 pH = 7.066 Charge balance pe = 10.745 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 2269 - Density (g/cm³) = 0.99907 - Volume (L) = 0.96736 - Viscosity (mPa s) = 0.89989 + Specific Conductance (µS/cm, 25°C) = 2485 + Density (g/cm³) = 0.99901 + Volume (L) = 0.96742 + Viscosity (mPa s) = 0.89855 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.174e-02 Mass of water (kg) = 9.645e-01 @@ -164,17 +165,17 @@ Ca 1.505e-02 CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 CaOH+ 1.200e-08 9.980e-09 -7.921 -8.001 -0.080 (0) CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) -H(0) 3.354e-39 - H2 1.677e-39 1.693e-39 -38.776 -38.771 0.004 28.61 -O(0) 2.879e-15 - O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.40 +H(0) 3.347e-39 + H2 1.674e-39 1.690e-39 -38.776 -38.772 0.004 28.61 +O(0) 2.889e-15 + O2 1.445e-15 1.458e-15 -14.840 -14.836 0.004 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.112 -118.196 -0.084 20.77 - H2S 0.000e+00 0.000e+00 -118.325 -118.320 0.004 36.27 - S-2 0.000e+00 0.000e+00 -123.736 -124.048 -0.312 (0) - (H2S)2 0.000e+00 0.000e+00 -237.923 -237.919 0.004 30.09 + HS- 0.000e+00 0.000e+00 -118.115 -118.199 -0.084 20.77 + H2S 0.000e+00 0.000e+00 -118.328 -118.324 0.004 36.27 + S-2 0.000e+00 0.000e+00 -123.739 -124.051 -0.312 (0) + (H2S)2 0.000e+00 0.000e+00 -237.929 -237.925 0.004 30.09 S(6) 1.505e-02 - SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 15.44 + SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 21.14 CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 HSO4- 5.088e-08 4.231e-08 -7.293 -7.374 -0.080 40.44 CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) @@ -187,8 +188,8 @@ S(6) 1.505e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.67 -38.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -117.33 -125.26 -7.94 H2S - O2(g) -11.95 -14.84 -2.89 O2 + H2S(g) -117.33 -125.27 -7.94 H2S + O2(g) -11.94 -14.84 -2.89 O2 Sulfur -87.58 -82.70 4.88 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -219,10 +220,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 pH = 7.052 Charge balance pe = 10.676 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 26°C) = 2320 - Density (g/cm³) = 0.99882 - Volume (L) = 0.96762 - Viscosity (mPa s) = 0.87981 + Specific Conductance (µS/cm, 26°C) = 2545 + Density (g/cm³) = 0.99876 + Volume (L) = 0.96768 + Viscosity (mPa s) = 0.87847 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.180e-02 Mass of water (kg) = 9.645e-01 @@ -257,7 +258,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -123.192 -123.505 -0.313 (0) (H2S)2 0.000e+00 0.000e+00 -236.857 -236.853 0.004 30.05 S(6) 1.509e-02 - SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 15.57 + SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 21.26 CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54 HSO4- 5.369e-08 4.462e-08 -7.270 -7.350 -0.080 40.50 CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0) @@ -302,10 +303,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 pH = 7.039 Charge balance pe = 10.607 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 27°C) = 2370 - Density (g/cm³) = 0.99855 - Volume (L) = 0.96789 - Viscosity (mPa s) = 0.86044 + Specific Conductance (µS/cm, 27°C) = 2606 + Density (g/cm³) = 0.99849 + Volume (L) = 0.96794 + Viscosity (mPa s) = 0.85909 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.185e-02 Mass of water (kg) = 9.645e-01 @@ -340,7 +341,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -122.649 -122.963 -0.313 (0) (H2S)2 0.000e+00 0.000e+00 -235.792 -235.787 0.004 30.00 S(6) 1.514e-02 - SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 15.69 + SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 21.37 CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 HSO4- 5.663e-08 4.705e-08 -7.247 -7.327 -0.080 40.57 CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) @@ -385,10 +386,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 pH = 7.025 Charge balance pe = 10.539 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 28°C) = 2420 - Density (g/cm³) = 0.99827 - Volume (L) = 0.96816 - Viscosity (mPa s) = 0.84175 + Specific Conductance (µS/cm, 28°C) = 2667 + Density (g/cm³) = 0.99821 + Volume (L) = 0.96822 + Viscosity (mPa s) = 0.84040 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.189e-02 Mass of water (kg) = 9.645e-01 @@ -413,17 +414,17 @@ Ca 1.518e-02 CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 CaOH+ 1.094e-08 9.082e-09 -7.961 -8.042 -0.081 (0) CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) -H(0) 1.013e-38 - H2 5.063e-39 5.112e-39 -38.296 -38.291 0.004 28.60 -O(0) 2.870e-15 - O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.63 +H(0) 1.011e-38 + H2 5.056e-39 5.105e-39 -38.296 -38.292 0.004 28.60 +O(0) 2.877e-15 + O2 1.439e-15 1.452e-15 -14.842 -14.838 0.004 30.63 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.539 -116.624 -0.085 20.89 - H2S 0.000e+00 0.000e+00 -116.750 -116.745 0.004 36.98 - S-2 0.000e+00 0.000e+00 -122.114 -122.428 -0.314 (0) - (H2S)2 0.000e+00 0.000e+00 -234.741 -234.737 0.004 29.96 + HS- 0.000e+00 0.000e+00 -116.541 -116.626 -0.085 20.89 + H2S 0.000e+00 0.000e+00 -116.752 -116.748 0.004 36.98 + S-2 0.000e+00 0.000e+00 -122.116 -122.430 -0.314 (0) + (H2S)2 0.000e+00 0.000e+00 -234.746 -234.742 0.004 29.96 S(6) 1.518e-02 - SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 15.80 + SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 21.48 CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 HSO4- 5.973e-08 4.961e-08 -7.224 -7.304 -0.081 40.63 CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) @@ -437,7 +438,7 @@ S(6) 1.518e-02 H2(g) -35.18 -38.29 -3.11 H2 H2O(g) -1.43 -0.00 1.43 H2O H2S(g) -115.72 -123.65 -7.93 H2S - O2(g) -11.93 -14.84 -2.91 O2 + O2(g) -11.92 -14.84 -2.91 O2 Sulfur -86.43 -81.62 4.81 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -468,10 +469,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 pH = 7.012 Charge balance pe = 10.472 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 29°C) = 2470 - Density (g/cm³) = 0.99799 - Volume (L) = 0.96844 - Viscosity (mPa s) = 0.82371 + Specific Conductance (µS/cm, 29°C) = 2727 + Density (g/cm³) = 0.99793 + Volume (L) = 0.96850 + Viscosity (mPa s) = 0.82236 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.193e-02 Mass of water (kg) = 9.645e-01 @@ -496,17 +497,17 @@ Ca 1.522e-02 CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 CaOH+ 1.060e-08 8.803e-09 -7.975 -8.055 -0.081 (0) CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) -H(0) 1.451e-38 - H2 7.256e-39 7.326e-39 -38.139 -38.135 0.004 28.60 -O(0) 2.887e-15 - O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 30.70 +H(0) 1.452e-38 + H2 7.258e-39 7.329e-39 -38.139 -38.135 0.004 28.60 +O(0) 2.886e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 30.70 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.028 -116.113 -0.085 20.93 - H2S 0.000e+00 0.000e+00 -116.238 -116.233 0.004 37.21 - S-2 0.000e+00 0.000e+00 -121.587 -121.901 -0.315 (0) - (H2S)2 0.000e+00 0.000e+00 -233.707 -233.703 0.004 29.91 + HS- 0.000e+00 0.000e+00 -116.027 -116.112 -0.085 20.93 + H2S 0.000e+00 0.000e+00 -116.237 -116.233 0.004 37.21 + S-2 0.000e+00 0.000e+00 -121.586 -121.901 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -233.706 -233.702 0.004 29.91 S(6) 1.522e-02 - SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 15.91 + SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 21.58 CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 HSO4- 6.298e-08 5.228e-08 -7.201 -7.282 -0.081 40.69 CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) @@ -517,11 +518,11 @@ S(6) 1.522e-02 Anhydrite -0.26 -4.58 -4.32 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.03 -38.14 -3.11 H2 + H2(g) -35.03 -38.13 -3.11 H2 H2O(g) -1.40 -0.00 1.40 H2O H2S(g) -115.20 -123.12 -7.93 H2S O2(g) -11.92 -14.84 -2.92 O2 - Sulfur -86.06 -81.27 4.79 S + Sulfur -86.05 -81.27 4.79 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -551,10 +552,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 pH = 6.999 Charge balance pe = 10.404 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 30°C) = 2521 - Density (g/cm³) = 0.99769 - Volume (L) = 0.96874 - Viscosity (mPa s) = 0.80628 + Specific Conductance (µS/cm, 30°C) = 2788 + Density (g/cm³) = 0.99763 + Volume (L) = 0.96879 + Viscosity (mPa s) = 0.80493 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.196e-02 Mass of water (kg) = 9.645e-01 @@ -579,17 +580,17 @@ Ca 1.526e-02 CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 CaOH+ 1.028e-08 8.533e-09 -7.988 -8.069 -0.081 (0) CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) -H(0) 2.086e-38 - H2 1.043e-38 1.053e-38 -37.982 -37.977 0.004 28.60 -O(0) 2.873e-15 - O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.77 +H(0) 2.087e-38 + H2 1.044e-38 1.054e-38 -37.981 -37.977 0.004 28.60 +O(0) 2.871e-15 + O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 30.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.511 -115.596 -0.085 20.97 + HS- 0.000e+00 0.000e+00 -115.510 -115.595 -0.085 20.97 H2S 0.000e+00 0.000e+00 -115.719 -115.715 0.004 37.42 - S-2 0.000e+00 0.000e+00 -121.054 -121.369 -0.315 (0) - (H2S)2 0.000e+00 0.000e+00 -232.660 -232.656 0.004 29.87 + S-2 0.000e+00 0.000e+00 -121.053 -121.368 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -232.659 -232.655 0.004 29.87 S(6) 1.526e-02 - SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 16.01 + SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 21.68 CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 HSO4- 6.639e-08 5.509e-08 -7.178 -7.259 -0.081 40.74 CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) @@ -634,10 +635,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 pH = 6.986 Charge balance pe = 10.338 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 31°C) = 2571 - Density (g/cm³) = 0.99739 - Volume (L) = 0.96904 - Viscosity (mPa s) = 0.78944 + Specific Conductance (µS/cm, 31°C) = 2849 + Density (g/cm³) = 0.99733 + Volume (L) = 0.96909 + Viscosity (mPa s) = 0.78810 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.198e-02 Mass of water (kg) = 9.645e-01 @@ -662,17 +663,17 @@ Ca 1.529e-02 CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 CaOH+ 9.972e-09 8.273e-09 -8.001 -8.082 -0.081 (0) CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) -H(0) 2.976e-38 - H2 1.488e-38 1.503e-38 -37.827 -37.823 0.004 28.60 -O(0) 2.890e-15 - O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 30.84 +H(0) 2.975e-38 + H2 1.488e-38 1.502e-38 -37.827 -37.823 0.004 28.60 +O(0) 2.892e-15 + O2 1.446e-15 1.460e-15 -14.840 -14.836 0.004 30.84 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -115.007 -115.092 -0.085 21.00 - H2S 0.000e+00 0.000e+00 -115.214 -115.210 0.004 37.64 - S-2 0.000e+00 0.000e+00 -120.533 -120.849 -0.316 (0) - (H2S)2 0.000e+00 0.000e+00 -231.640 -231.635 0.004 29.82 + H2S 0.000e+00 0.000e+00 -115.215 -115.210 0.004 37.64 + S-2 0.000e+00 0.000e+00 -120.534 -120.850 -0.316 (0) + (H2S)2 0.000e+00 0.000e+00 -231.641 -231.636 0.004 29.82 S(6) 1.529e-02 - SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 16.11 + SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 21.77 CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 HSO4- 6.997e-08 5.804e-08 -7.155 -7.236 -0.081 40.80 CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) @@ -717,10 +718,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.973 Charge balance pe = 10.271 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 32°C) = 2620 - Density (g/cm³) = 0.99708 - Volume (L) = 0.96935 - Viscosity (mPa s) = 0.77316 + Specific Conductance (µS/cm, 32°C) = 2910 + Density (g/cm³) = 0.99702 + Volume (L) = 0.96940 + Viscosity (mPa s) = 0.77182 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.200e-02 Mass of water (kg) = 9.645e-01 @@ -755,7 +756,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -120.006 -120.323 -0.316 (0) (H2S)2 0.000e+00 0.000e+00 -230.605 -230.601 0.004 29.78 S(6) 1.532e-02 - SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 16.19 + SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 21.85 CaSO4 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74 HSO4- 7.372e-08 6.113e-08 -7.132 -7.214 -0.081 40.85 CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) @@ -800,10 +801,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.960 Charge balance pe = 10.206 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 33°C) = 2670 - Density (g/cm³) = 0.99675 - Volume (L) = 0.96966 - Viscosity (mPa s) = 0.75742 + Specific Conductance (µS/cm, 33°C) = 2971 + Density (g/cm³) = 0.99669 + Volume (L) = 0.96972 + Viscosity (mPa s) = 0.75608 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.201e-02 Mass of water (kg) = 9.645e-01 @@ -838,7 +839,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -119.493 -119.810 -0.317 (0) (H2S)2 0.000e+00 0.000e+00 -229.596 -229.592 0.004 29.73 S(6) 1.534e-02 - SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 16.27 + SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 21.92 CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77 HSO4- 7.765e-08 6.436e-08 -7.110 -7.191 -0.081 40.90 CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0) @@ -882,11 +883,11 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.947 Charge balance - pe = 10.140 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 34°C) = 2720 - Density (g/cm³) = 0.99642 - Volume (L) = 0.96999 - Viscosity (mPa s) = 0.74219 + pe = 10.139 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 34°C) = 3031 + Density (g/cm³) = 0.99636 + Volume (L) = 0.97005 + Viscosity (mPa s) = 0.74085 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.201e-02 Mass of water (kg) = 9.645e-01 @@ -911,17 +912,17 @@ Ca 1.537e-02 CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 CaOH+ 9.105e-09 7.545e-09 -8.041 -8.122 -0.082 (0) CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) -H(0) 8.610e-38 - H2 4.305e-38 4.347e-38 -37.366 -37.362 0.004 28.60 -O(0) 2.881e-15 - O2 1.440e-15 1.454e-15 -14.842 -14.837 0.004 31.04 +H(0) 8.628e-38 + H2 4.314e-38 4.356e-38 -37.365 -37.361 0.004 28.60 +O(0) 2.869e-15 + O2 1.434e-15 1.448e-15 -14.843 -14.839 0.004 31.04 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.496 -113.582 -0.086 21.10 - H2S 0.000e+00 0.000e+00 -113.699 -113.695 0.004 38.25 - S-2 0.000e+00 0.000e+00 -118.976 -119.293 -0.318 (0) - (H2S)2 0.000e+00 0.000e+00 -228.581 -228.577 0.004 29.68 + HS- 0.000e+00 0.000e+00 -113.493 -113.579 -0.086 21.10 + H2S 0.000e+00 0.000e+00 -113.696 -113.692 0.004 38.25 + S-2 0.000e+00 0.000e+00 -118.972 -119.289 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -228.574 -228.570 0.004 29.68 S(6) 1.537e-02 - SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 16.35 + SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 21.99 CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 HSO4- 8.176e-08 6.775e-08 -7.087 -7.169 -0.082 40.95 CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) @@ -934,7 +935,7 @@ S(6) 1.537e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.24 -37.36 -3.12 H2 H2O(g) -1.28 -0.00 1.28 H2O - H2S(g) -112.61 -120.53 -7.92 H2S + H2S(g) -112.60 -120.53 -7.92 H2S O2(g) -11.89 -14.84 -2.95 O2 Sulfur -84.20 -79.52 4.68 S @@ -966,10 +967,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.935 Charge balance pe = 10.074 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 35°C) = 2769 - Density (g/cm³) = 0.99608 - Volume (L) = 0.97032 - Viscosity (mPa s) = 0.72744 + Specific Conductance (µS/cm, 35°C) = 3092 + Density (g/cm³) = 0.99603 + Volume (L) = 0.97038 + Viscosity (mPa s) = 0.72612 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.200e-02 Mass of water (kg) = 9.645e-01 @@ -995,16 +996,16 @@ Ca 1.539e-02 CaOH+ 8.836e-09 7.319e-09 -8.054 -8.136 -0.082 (0) CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) H(0) 1.222e-37 - H2 6.109e-38 6.168e-38 -37.214 -37.210 0.004 28.60 -O(0) 2.875e-15 - O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.10 + H2 6.111e-38 6.170e-38 -37.214 -37.210 0.004 28.60 +O(0) 2.873e-15 + O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.10 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.999 -113.085 -0.086 21.12 + HS- 0.000e+00 0.000e+00 -112.998 -113.084 -0.086 21.12 H2S 0.000e+00 0.000e+00 -113.200 -113.196 0.004 38.44 S-2 0.000e+00 0.000e+00 -118.462 -118.780 -0.318 (0) - (H2S)2 0.000e+00 0.000e+00 -227.574 -227.569 0.004 29.63 + (H2S)2 0.000e+00 0.000e+00 -227.572 -227.568 0.004 29.63 S(6) 1.539e-02 - SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 16.42 + SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 22.06 CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83 HSO4- 8.607e-08 7.130e-08 -7.065 -7.147 -0.082 40.99 CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) @@ -1048,19 +1049,19 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- pH = 6.922 Charge balance - pe = 10.010 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 36°C) = 2818 - Density (g/cm³) = 0.99574 - Volume (L) = 0.97066 - Viscosity (mPa s) = 0.71317 + pe = 10.009 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 36°C) = 3153 + Density (g/cm³) = 0.99568 + Volume (L) = 0.97072 + Viscosity (mPa s) = 0.71185 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.199e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 36.00 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 18 Total H = 1.070719e+02 Total O = 5.359535e+01 @@ -1077,17 +1078,17 @@ Ca 1.540e-02 CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 CaOH+ 8.576e-09 7.102e-09 -8.067 -8.149 -0.082 (0) CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) -H(0) 1.728e-37 - H2 8.638e-38 8.722e-38 -37.064 -37.059 0.004 28.60 -O(0) 2.877e-15 - O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.16 +H(0) 1.729e-37 + H2 8.645e-38 8.729e-38 -37.063 -37.059 0.004 28.60 +O(0) 2.872e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.16 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.507 -112.593 -0.086 21.15 - H2S 0.000e+00 0.000e+00 -112.707 -112.702 0.004 38.63 - S-2 0.000e+00 0.000e+00 -117.955 -118.273 -0.319 (0) - (H2S)2 0.000e+00 0.000e+00 -226.577 -226.573 0.004 29.58 + HS- 0.000e+00 0.000e+00 -112.505 -112.592 -0.086 21.15 + H2S 0.000e+00 0.000e+00 -112.705 -112.701 0.004 38.63 + S-2 0.000e+00 0.000e+00 -117.953 -118.272 -0.319 (0) + (H2S)2 0.000e+00 0.000e+00 -226.574 -226.570 0.004 29.58 S(6) 1.540e-02 - SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 16.48 + SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 22.12 CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 HSO4- 9.058e-08 7.501e-08 -7.043 -7.125 -0.082 41.04 CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) @@ -1100,7 +1101,7 @@ S(6) 1.540e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.94 -37.06 -3.12 H2 H2O(g) -1.23 -0.00 1.23 H2O - H2S(g) -111.60 -119.52 -7.92 H2S + H2S(g) -111.59 -119.51 -7.92 H2S O2(g) -11.88 -14.84 -2.96 O2 Sulfur -83.47 -78.84 4.63 S @@ -1131,11 +1132,11 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- pH = 6.910 Charge balance - pe = -1.777 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 37°C) = 2867 - Density (g/cm³) = 0.99538 - Volume (L) = 0.97101 - Viscosity (mPa s) = 0.69934 + pe = -1.778 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 37°C) = 3213 + Density (g/cm³) = 0.99532 + Volume (L) = 0.97107 + Viscosity (mPa s) = 0.69803 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.197e-02 Mass of water (kg) = 9.645e-01 @@ -1143,7 +1144,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 Temperature (°C) = 37.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 50 + Iterations = 46 Total H = 1.070719e+02 Total O = 5.359542e+01 @@ -1160,17 +1161,17 @@ Ca 1.541e-02 CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 CaOH+ 8.325e-09 6.892e-09 -8.080 -8.162 -0.082 (0) CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) -H(0) 6.797e-14 - H2 3.398e-14 3.431e-14 -13.469 -13.465 0.004 28.60 +H(0) 6.798e-14 + H2 3.399e-14 3.432e-14 -13.469 -13.464 0.004 28.60 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.733 -61.728 0.004 31.22 -S(-2) 9.473e-19 - HS- 5.797e-19 4.752e-19 -18.237 -18.323 -0.086 21.17 - H2S 3.676e-19 3.712e-19 -18.435 -18.430 0.004 38.82 - S-2 2.142e-24 1.028e-24 -23.669 -23.988 -0.319 (0) - (H2S)2 9.464e-39 9.556e-39 -38.024 -38.020 0.004 29.53 + O2 0.000e+00 0.000e+00 -61.733 -61.729 0.004 31.22 +S(-2) 9.482e-19 + HS- 5.803e-19 4.757e-19 -18.236 -18.323 -0.086 21.17 + H2S 3.679e-19 3.715e-19 -18.434 -18.430 0.004 38.82 + S-2 2.144e-24 1.029e-24 -23.669 -23.988 -0.319 (0) + (H2S)2 9.483e-39 9.575e-39 -38.023 -38.019 0.004 29.53 S(6) 1.541e-02 - SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 16.54 + SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 22.17 CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 HSO4- 9.530e-08 7.889e-08 -7.021 -7.103 -0.082 41.08 CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) @@ -1215,10 +1216,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 pH = 6.898 Charge balance pe = 9.881 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 38°C) = 2916 - Density (g/cm³) = 0.99502 - Volume (L) = 0.97137 - Viscosity (mPa s) = 0.68594 + Specific Conductance (µS/cm, 38°C) = 3273 + Density (g/cm³) = 0.99496 + Volume (L) = 0.97143 + Viscosity (mPa s) = 0.68464 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.194e-02 Mass of water (kg) = 9.645e-01 @@ -1243,17 +1244,17 @@ Ca 1.543e-02 CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 CaOH+ 8.083e-09 6.689e-09 -8.092 -8.175 -0.082 (0) CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) -H(0) 3.435e-37 - H2 1.718e-37 1.734e-37 -36.765 -36.761 0.004 28.59 -O(0) 2.873e-15 - O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.28 +H(0) 3.434e-37 + H2 1.717e-37 1.734e-37 -36.765 -36.761 0.004 28.59 +O(0) 2.874e-15 + O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.28 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.531 -111.617 -0.086 21.19 - H2S 0.000e+00 0.000e+00 -111.727 -111.722 0.004 39.00 - S-2 0.000e+00 0.000e+00 -116.947 -117.267 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -224.599 -224.595 0.004 29.47 + HS- 0.000e+00 0.000e+00 -111.531 -111.618 -0.086 21.19 + H2S 0.000e+00 0.000e+00 -111.727 -111.723 0.004 39.00 + S-2 0.000e+00 0.000e+00 -116.948 -117.268 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -224.600 -224.596 0.004 29.47 S(6) 1.543e-02 - SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 16.59 + SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 22.22 CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 HSO4- 1.002e-07 8.295e-08 -6.999 -7.081 -0.082 41.12 CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) @@ -1266,7 +1267,7 @@ S(6) 1.543e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.64 -36.76 -3.13 H2 H2O(g) -1.18 -0.00 1.18 H2O - H2S(g) -110.60 -118.51 -7.92 H2S + H2S(g) -110.60 -118.52 -7.92 H2S O2(g) -11.86 -14.84 -2.97 O2 Sulfur -82.76 -78.17 4.59 S @@ -1298,10 +1299,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 pH = 6.886 Charge balance pe = 9.848 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 39°C) = 2964 - Density (g/cm³) = 0.99465 - Volume (L) = 0.97173 - Viscosity (mPa s) = 0.67295 + Specific Conductance (µS/cm, 39°C) = 3333 + Density (g/cm³) = 0.99459 + Volume (L) = 0.97179 + Viscosity (mPa s) = 0.67166 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.191e-02 Mass of water (kg) = 9.645e-01 @@ -1336,7 +1337,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -116.693 -117.013 -0.320 (0) (H2S)2 0.000e+00 0.000e+00 -224.107 -224.103 0.004 29.42 S(6) 1.543e-02 - SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 16.63 + SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 22.26 CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94 HSO4- 1.054e-07 8.720e-08 -6.977 -7.060 -0.082 41.15 CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0) @@ -1380,11 +1381,11 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- pH = 6.874 Charge balance - pe = 9.755 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 40°C) = 3012 - Density (g/cm³) = 0.99427 - Volume (L) = 0.97211 - Viscosity (mPa s) = 0.66036 + pe = 9.754 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 40°C) = 3392 + Density (g/cm³) = 0.99421 + Volume (L) = 0.97216 + Viscosity (mPa s) = 0.65908 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.187e-02 Mass of water (kg) = 9.645e-01 @@ -1409,17 +1410,17 @@ Ca 1.544e-02 CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 CaOH+ 7.624e-09 6.306e-09 -8.118 -8.200 -0.082 (0) CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) -H(0) 6.740e-37 - H2 3.370e-37 3.403e-37 -36.472 -36.468 0.004 28.59 -O(0) 2.896e-15 - O2 1.448e-15 1.462e-15 -14.839 -14.835 0.004 31.40 +H(0) 6.742e-37 + H2 3.371e-37 3.404e-37 -36.472 -36.468 0.004 28.59 +O(0) 2.894e-15 + O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.576 -110.662 -0.087 21.23 + HS- 0.000e+00 0.000e+00 -110.575 -110.662 -0.087 21.23 H2S 0.000e+00 0.000e+00 -110.767 -110.763 0.004 39.35 - S-2 0.000e+00 0.000e+00 -115.961 -116.282 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -222.663 -222.659 0.004 29.37 + S-2 0.000e+00 0.000e+00 -115.961 -116.281 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -222.662 -222.658 0.004 29.37 S(6) 1.544e-02 - SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 16.67 + SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 22.30 CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 HSO4- 1.108e-07 9.163e-08 -6.956 -7.038 -0.082 41.19 CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) @@ -1434,7 +1435,7 @@ S(6) 1.544e-02 H2O(g) -1.14 -0.00 1.14 H2O H2S(g) -109.62 -117.54 -7.92 H2S O2(g) -11.85 -14.84 -2.98 O2 - Sulfur -82.06 -77.51 4.55 S + Sulfur -82.05 -77.51 4.55 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1464,10 +1465,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.862 Charge balance pe = 9.691 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 41°C) = 3060 - Density (g/cm³) = 0.99388 - Volume (L) = 0.97248 - Viscosity (mPa s) = 0.64814 + Specific Conductance (µS/cm, 41°C) = 3452 + Density (g/cm³) = 0.99382 + Volume (L) = 0.97254 + Viscosity (mPa s) = 0.64688 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.182e-02 Mass of water (kg) = 9.645e-01 @@ -1492,17 +1493,17 @@ Ca 1.544e-02 CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 CaOH+ 7.407e-09 6.124e-09 -8.130 -8.213 -0.083 (0) CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) -H(0) 9.462e-37 - H2 4.731e-37 4.777e-37 -36.325 -36.321 0.004 28.59 -O(0) 2.876e-15 - O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.46 +H(0) 9.453e-37 + H2 4.727e-37 4.772e-37 -36.325 -36.321 0.004 28.59 +O(0) 2.881e-15 + O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 31.46 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.093 -110.180 -0.087 21.25 - H2S 0.000e+00 0.000e+00 -110.283 -110.279 0.004 39.52 - S-2 0.000e+00 0.000e+00 -115.464 -115.785 -0.321 (0) - (H2S)2 0.000e+00 0.000e+00 -221.686 -221.681 0.004 29.31 + HS- 0.000e+00 0.000e+00 -110.095 -110.182 -0.087 21.25 + H2S 0.000e+00 0.000e+00 -110.285 -110.280 0.004 39.52 + S-2 0.000e+00 0.000e+00 -115.465 -115.786 -0.321 (0) + (H2S)2 0.000e+00 0.000e+00 -221.689 -221.685 0.004 29.31 S(6) 1.544e-02 - SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 16.71 + SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 22.33 CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 HSO4- 1.164e-07 9.626e-08 -6.934 -7.017 -0.083 41.22 CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) @@ -1547,10 +1548,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.850 Charge balance pe = 9.628 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 42°C) = 3108 - Density (g/cm³) = 0.99348 - Volume (L) = 0.97287 - Viscosity (mPa s) = 0.63629 + Specific Conductance (µS/cm, 42°C) = 3511 + Density (g/cm³) = 0.99343 + Volume (L) = 0.97293 + Viscosity (mPa s) = 0.63504 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.177e-02 Mass of water (kg) = 9.645e-01 @@ -1580,12 +1581,12 @@ H(0) 1.318e-36 O(0) 2.890e-15 O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 31.51 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.625 -109.712 -0.087 21.27 + HS- 0.000e+00 0.000e+00 -109.625 -109.712 -0.087 21.26 H2S 0.000e+00 0.000e+00 -109.812 -109.808 0.004 39.69 S-2 0.000e+00 0.000e+00 -114.980 -115.301 -0.321 (0) (H2S)2 0.000e+00 0.000e+00 -220.735 -220.731 0.004 29.26 S(6) 1.544e-02 - SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 16.74 + SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 22.35 CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 HSO4- 1.223e-07 1.011e-07 -6.913 -6.995 -0.083 41.26 CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) @@ -1630,10 +1631,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.839 Charge balance pe = 9.566 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 43°C) = 3155 - Density (g/cm³) = 0.99308 - Volume (L) = 0.97326 - Viscosity (mPa s) = 0.62478 + Specific Conductance (µS/cm, 43°C) = 3570 + Density (g/cm³) = 0.99302 + Volume (L) = 0.97332 + Viscosity (mPa s) = 0.62355 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.171e-02 Mass of water (kg) = 9.645e-01 @@ -1658,17 +1659,17 @@ Ca 1.543e-02 CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) CaOH+ 6.994e-09 5.780e-09 -8.155 -8.238 -0.083 (0) -H(0) 1.839e-36 - H2 9.196e-37 9.285e-37 -36.036 -36.032 0.004 28.59 -O(0) 2.879e-15 - O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.57 +H(0) 1.840e-36 + H2 9.199e-37 9.288e-37 -36.036 -36.032 0.004 28.59 +O(0) 2.877e-15 + O2 1.439e-15 1.452e-15 -14.842 -14.838 0.004 31.57 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -109.151 -109.238 -0.087 21.28 H2S 0.000e+00 0.000e+00 -109.336 -109.332 0.004 39.86 - S-2 0.000e+00 0.000e+00 -114.491 -114.813 -0.322 (0) - (H2S)2 0.000e+00 0.000e+00 -219.775 -219.771 0.004 29.20 + S-2 0.000e+00 0.000e+00 -114.490 -114.812 -0.322 (0) + (H2S)2 0.000e+00 0.000e+00 -219.774 -219.770 0.004 29.20 S(6) 1.543e-02 - SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 16.77 + SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 22.38 CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 HSO4- 1.284e-07 1.061e-07 -6.891 -6.974 -0.083 41.29 CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) @@ -1713,10 +1714,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.827 Charge balance pe = 9.503 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 44°C) = 3201 - Density (g/cm³) = 0.99267 - Volume (L) = 0.97367 - Viscosity (mPa s) = 0.61361 + Specific Conductance (µS/cm, 44°C) = 3628 + Density (g/cm³) = 0.99261 + Volume (L) = 0.97372 + Viscosity (mPa s) = 0.61239 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.165e-02 Mass of water (kg) = 9.645e-01 @@ -1741,17 +1742,17 @@ Ca 1.542e-02 CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) CaOH+ 6.799e-09 5.617e-09 -8.168 -8.250 -0.083 (0) -H(0) 2.558e-36 - H2 1.279e-36 1.292e-36 -35.893 -35.889 0.004 28.59 -O(0) 2.875e-15 - O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.62 +H(0) 2.560e-36 + H2 1.280e-36 1.292e-36 -35.893 -35.889 0.004 28.59 +O(0) 2.872e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.62 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.683 -108.770 -0.087 21.29 - H2S 0.000e+00 0.000e+00 -108.866 -108.862 0.004 40.02 - S-2 0.000e+00 0.000e+00 -114.007 -114.330 -0.322 (0) - (H2S)2 0.000e+00 0.000e+00 -218.827 -218.822 0.004 29.14 + HS- 0.000e+00 0.000e+00 -108.682 -108.769 -0.087 21.29 + H2S 0.000e+00 0.000e+00 -108.865 -108.861 0.004 40.02 + S-2 0.000e+00 0.000e+00 -114.006 -114.329 -0.322 (0) + (H2S)2 0.000e+00 0.000e+00 -218.824 -218.820 0.004 29.14 S(6) 1.542e-02 - SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 16.79 + SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 22.39 CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 HSO4- 1.348e-07 1.114e-07 -6.870 -6.953 -0.083 41.32 CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) @@ -1796,10 +1797,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 pH = 6.816 Charge balance pe = 9.442 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 45°C) = 3248 - Density (g/cm³) = 0.99225 - Volume (L) = 0.97407 - Viscosity (mPa s) = 0.60276 + Specific Conductance (µS/cm, 45°C) = 3686 + Density (g/cm³) = 0.99220 + Volume (L) = 0.97413 + Viscosity (mPa s) = 0.60156 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.158e-02 Mass of water (kg) = 9.645e-01 @@ -1826,7 +1827,7 @@ Ca 1.541e-02 CaOH+ 6.610e-09 5.460e-09 -8.180 -8.263 -0.083 (0) H(0) 3.538e-36 H2 1.769e-36 1.786e-36 -35.752 -35.748 0.004 28.59 -O(0) 2.894e-15 +O(0) 2.893e-15 O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.67 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -108.225 -108.312 -0.087 21.30 @@ -1834,7 +1835,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -113.534 -113.856 -0.323 (0) (H2S)2 0.000e+00 0.000e+00 -217.897 -217.893 0.004 29.09 S(6) 1.541e-02 - SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 16.81 + SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 22.41 CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 HSO4- 1.415e-07 1.169e-07 -6.849 -6.932 -0.083 41.35 CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) @@ -1879,10 +1880,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 pH = 6.805 Charge balance pe = 9.381 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 46°C) = 3294 - Density (g/cm³) = 0.99183 - Volume (L) = 0.97449 - Viscosity (mPa s) = 0.59222 + Specific Conductance (µS/cm, 46°C) = 3744 + Density (g/cm³) = 0.99177 + Volume (L) = 0.97454 + Viscosity (mPa s) = 0.59103 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.151e-02 Mass of water (kg) = 9.645e-01 @@ -1907,17 +1908,17 @@ Ca 1.540e-02 CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) CaOH+ 6.428e-09 5.308e-09 -8.192 -8.275 -0.083 (0) -H(0) 4.904e-36 - H2 2.452e-36 2.475e-36 -35.611 -35.606 0.004 28.59 -O(0) 2.887e-15 - O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 31.72 +H(0) 4.905e-36 + H2 2.453e-36 2.476e-36 -35.610 -35.606 0.004 28.59 +O(0) 2.886e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 31.72 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.762 -107.850 -0.087 21.31 - H2S 0.000e+00 0.000e+00 -107.940 -107.936 0.004 40.33 - S-2 0.000e+00 0.000e+00 -113.056 -113.379 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -216.959 -216.955 0.004 29.03 + HS- 0.000e+00 0.000e+00 -107.762 -107.849 -0.087 21.31 + H2S 0.000e+00 0.000e+00 -107.939 -107.935 0.004 40.33 + S-2 0.000e+00 0.000e+00 -113.055 -113.378 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -216.958 -216.954 0.004 29.03 S(6) 1.540e-02 - SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 16.82 + SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 22.42 CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 HSO4- 1.485e-07 1.226e-07 -6.828 -6.912 -0.083 41.37 CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) @@ -1962,10 +1963,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 pH = 6.794 Charge balance pe = 9.319 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 47°C) = 3339 - Density (g/cm³) = 0.99140 - Volume (L) = 0.97491 - Viscosity (mPa s) = 0.58198 + Specific Conductance (µS/cm, 47°C) = 3801 + Density (g/cm³) = 0.99134 + Volume (L) = 0.97497 + Viscosity (mPa s) = 0.58080 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.142e-02 Mass of water (kg) = 9.645e-01 @@ -1990,17 +1991,17 @@ Ca 1.539e-02 CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) CaOH+ 6.252e-09 5.162e-09 -8.204 -8.287 -0.083 (0) -H(0) 6.791e-36 - H2 3.396e-36 3.428e-36 -35.469 -35.465 0.004 28.59 -O(0) 2.874e-15 - O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.77 +H(0) 6.790e-36 + H2 3.395e-36 3.427e-36 -35.469 -35.465 0.004 28.59 +O(0) 2.875e-15 + O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.300 -107.388 -0.087 21.32 - H2S 0.000e+00 0.000e+00 -107.475 -107.471 0.004 40.48 - S-2 0.000e+00 0.000e+00 -112.579 -112.902 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -216.022 -216.018 0.004 28.97 + HS- 0.000e+00 0.000e+00 -107.301 -107.388 -0.087 21.32 + H2S 0.000e+00 0.000e+00 -107.476 -107.472 0.004 40.48 + S-2 0.000e+00 0.000e+00 -112.579 -112.903 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -216.023 -216.019 0.004 28.97 S(6) 1.539e-02 - SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 16.82 + SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 22.42 CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 HSO4- 1.557e-07 1.286e-07 -6.808 -6.891 -0.083 41.40 CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) @@ -2011,11 +2012,11 @@ S(6) 1.539e-02 Anhydrite -0.07 -4.61 -4.54 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.33 -35.46 -3.13 H2 + H2(g) -32.33 -35.47 -3.13 H2 H2O(g) -0.98 -0.00 0.98 H2O H2S(g) -106.27 -114.18 -7.91 H2S O2(g) -11.82 -14.84 -3.02 O2 - Sulfur -79.65 -75.24 4.40 S + Sulfur -79.65 -75.25 4.40 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2044,11 +2045,11 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.783 Charge balance - pe = 9.288 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 48°C) = 3384 - Density (g/cm³) = 0.99096 - Volume (L) = 0.97534 - Viscosity (mPa s) = 0.57202 + pe = 9.215 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 48°C) = 3858 + Density (g/cm³) = 0.99090 + Volume (L) = 0.97540 + Viscosity (mPa s) = 0.57086 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.134e-02 Mass of water (kg) = 9.645e-01 @@ -2073,17 +2074,17 @@ Ca 1.537e-02 CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) CaOH+ 6.083e-09 5.020e-09 -8.216 -8.299 -0.083 (0) -H(0) 8.174e-36 - H2 4.087e-36 4.126e-36 -35.389 -35.384 0.004 28.59 -O(0) 3.771e-15 - O2 1.886e-15 1.904e-15 -14.725 -14.720 0.004 31.83 +H(0) 1.144e-35 + H2 5.722e-36 5.777e-36 -35.242 -35.238 0.004 28.59 +O(0) 1.924e-15 + O2 9.621e-16 9.713e-16 -15.017 -15.013 0.004 31.83 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.082 -107.169 -0.088 21.33 - H2S 0.000e+00 0.000e+00 -107.254 -107.250 0.004 40.63 - S-2 0.000e+00 0.000e+00 -112.345 -112.669 -0.324 (0) - (H2S)2 0.000e+00 0.000e+00 -215.572 -215.568 0.004 28.91 + HS- 0.000e+00 0.000e+00 -106.497 -106.585 -0.088 21.33 + H2S 0.000e+00 0.000e+00 -106.670 -106.665 0.004 40.63 + S-2 0.000e+00 0.000e+00 -111.760 -112.084 -0.324 (0) + (H2S)2 0.000e+00 0.000e+00 -214.403 -214.399 0.004 28.91 S(6) 1.537e-02 - SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 16.83 + SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 22.42 CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 HSO4- 1.633e-07 1.348e-07 -6.787 -6.870 -0.083 41.42 CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) @@ -2094,11 +2095,11 @@ S(6) 1.537e-02 Anhydrite -0.06 -4.61 -4.55 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.25 -35.38 -3.14 H2 + H2(g) -32.10 -35.24 -3.14 H2 H2O(g) -0.96 -0.00 0.96 H2O - H2S(g) -106.04 -113.95 -7.91 H2S - O2(g) -11.70 -14.72 -3.02 O2 - Sulfur -79.49 -75.11 4.38 S + H2S(g) -105.45 -113.37 -7.91 H2S + O2(g) -11.99 -15.01 -3.02 O2 + Sulfur -79.05 -74.67 4.38 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2128,10 +2129,10 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.773 Charge balance pe = 9.197 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 49°C) = 3429 - Density (g/cm³) = 0.99051 - Volume (L) = 0.97578 - Viscosity (mPa s) = 0.56234 + Specific Conductance (µS/cm, 49°C) = 3914 + Density (g/cm³) = 0.99045 + Volume (L) = 0.97583 + Viscosity (mPa s) = 0.56120 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.125e-02 Mass of water (kg) = 9.645e-01 @@ -2157,16 +2158,16 @@ Ca 1.535e-02 CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) CaOH+ 5.919e-09 4.884e-09 -8.228 -8.311 -0.083 (0) H(0) 1.294e-35 - H2 6.471e-36 6.533e-36 -35.189 -35.185 0.004 28.59 -O(0) 2.849e-15 - O2 1.424e-15 1.438e-15 -14.846 -14.842 0.004 31.88 + H2 6.469e-36 6.531e-36 -35.189 -35.185 0.004 28.59 +O(0) 2.851e-15 + O2 1.425e-15 1.439e-15 -14.846 -14.842 0.004 31.88 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.386 -106.474 -0.088 21.33 + HS- 0.000e+00 0.000e+00 -106.387 -106.474 -0.088 21.33 H2S 0.000e+00 0.000e+00 -106.556 -106.552 0.004 40.78 - S-2 0.000e+00 0.000e+00 -111.634 -111.958 -0.324 (0) - (H2S)2 0.000e+00 0.000e+00 -214.168 -214.164 0.004 28.84 + S-2 0.000e+00 0.000e+00 -111.635 -111.959 -0.324 (0) + (H2S)2 0.000e+00 0.000e+00 -214.169 -214.165 0.004 28.84 S(6) 1.535e-02 - SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 16.83 + SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 22.42 CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17 HSO4- 1.711e-07 1.412e-07 -6.767 -6.850 -0.083 41.44 CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) @@ -2177,7 +2178,7 @@ S(6) 1.535e-02 Anhydrite -0.05 -4.62 -4.56 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -32.05 -35.18 -3.14 H2 + H2(g) -32.05 -35.19 -3.14 H2 H2O(g) -0.94 -0.00 0.94 H2O H2S(g) -105.33 -113.25 -7.91 H2S O2(g) -11.82 -14.84 -3.03 O2 @@ -2211,18 +2212,18 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.762 Charge balance pe = -1.655 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 3473 - Density (g/cm³) = 0.99006 - Volume (L) = 0.97622 - Viscosity (mPa s) = 0.55292 + Specific Conductance (µS/cm, 50°C) = 3970 + Density (g/cm³) = 0.99000 + Volume (L) = 0.97627 + Viscosity (mPa s) = 0.55180 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.115e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 50.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 + Iterations = 44 Total H = 1.070716e+02 Total O = 5.359489e+01 @@ -2239,17 +2240,17 @@ Ca 1.532e-02 CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) CaOH+ 5.761e-09 4.752e-09 -8.240 -8.323 -0.084 (0) -H(0) 6.798e-14 - H2 3.399e-14 3.432e-14 -13.469 -13.465 0.004 28.59 +H(0) 6.797e-14 + H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.012 -58.007 0.004 31.92 -S(-2) 4.156e-20 - HS- 2.472e-20 2.020e-20 -19.607 -19.695 -0.088 21.34 - H2S 1.684e-20 1.700e-20 -19.774 -19.770 0.004 40.92 - S-2 1.446e-25 6.853e-26 -24.840 -25.164 -0.324 (0) + O2 0.000e+00 0.000e+00 -58.011 -58.007 0.004 31.92 +S(-2) 4.152e-20 + HS- 2.470e-20 2.018e-20 -19.607 -19.695 -0.088 21.34 + H2S 1.682e-20 1.698e-20 -19.774 -19.770 0.004 40.92 + S-2 1.445e-25 6.847e-26 -24.840 -25.164 -0.324 (0) (H2S)2 0.000e+00 0.000e+00 -40.597 -40.593 0.004 28.78 S(6) 1.532e-02 - SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 16.82 + SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 22.41 CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 HSO4- 1.793e-07 1.479e-07 -6.746 -6.830 -0.084 41.46 CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) @@ -2264,7 +2265,7 @@ S(6) 1.532e-02 H2O(g) -0.92 -0.00 0.92 H2O H2S(g) -18.54 -26.46 -7.91 H2S O2(g) -54.98 -58.01 -3.03 O2 - Sulfur -13.90 -9.55 4.34 S + Sulfur -13.90 -9.56 4.34 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2293,19 +2294,19 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.752 Charge balance - pe = 9.078 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 51°C) = 3517 - Density (g/cm³) = 0.98960 - Volume (L) = 0.97667 - Viscosity (mPa s) = 0.54376 + pe = -2.096 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 51°C) = 4025 + Density (g/cm³) = 0.98954 + Volume (L) = 0.97672 + Viscosity (mPa s) = 0.54265 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.105e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 51.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 47 Total H = 1.070714e+02 Total O = 5.359474e+01 @@ -2322,17 +2323,17 @@ Ca 1.530e-02 CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) CaOH+ 5.608e-09 4.625e-09 -8.251 -8.335 -0.084 (0) -H(0) 2.423e-35 - H2 1.212e-35 1.223e-35 -34.917 -34.912 0.004 28.59 -O(0) 2.880e-15 - O2 1.440e-15 1.454e-15 -14.842 -14.838 0.004 31.97 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.501 -105.588 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -105.665 -105.661 0.004 41.06 - S-2 0.000e+00 0.000e+00 -110.718 -111.043 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -212.371 -212.367 0.004 28.72 +H(0) 5.384e-13 + H2 2.692e-13 2.718e-13 -12.570 -12.566 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -59.535 -59.531 0.004 31.97 +S(-2) 1.297e-16 + HS- 7.693e-17 6.285e-17 -16.114 -16.202 -0.088 21.34 + H2S 5.273e-17 5.323e-17 -16.278 -16.274 0.004 41.06 + S-2 4.659e-22 2.206e-22 -21.332 -21.656 -0.325 (0) + (H2S)2 2.524e-34 2.548e-34 -33.598 -33.594 0.004 28.72 S(6) 1.530e-02 - SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 16.81 + SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 22.40 CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 HSO4- 1.879e-07 1.549e-07 -6.726 -6.810 -0.084 41.48 CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) @@ -2343,11 +2344,11 @@ S(6) 1.530e-02 Anhydrite -0.03 -4.62 -4.59 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.78 -34.91 -3.14 H2 + H2(g) -9.43 -12.57 -3.14 H2 H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -104.43 -112.34 -7.91 H2S - O2(g) -11.80 -14.84 -3.03 O2 - Sulfur -78.32 -74.00 4.32 S + H2S(g) -15.04 -22.95 -7.91 H2S + O2(g) -56.50 -59.53 -3.03 O2 + Sulfur -11.28 -6.96 4.32 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2377,10 +2378,10 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 pH = 6.742 Charge balance pe = 9.047 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 52°C) = 3560 - Density (g/cm³) = 0.98913 - Volume (L) = 0.97712 - Viscosity (mPa s) = 0.53485 + Specific Conductance (µS/cm, 52°C) = 4079 + Density (g/cm³) = 0.98908 + Volume (L) = 0.97718 + Viscosity (mPa s) = 0.53376 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.094e-02 Mass of water (kg) = 9.645e-01 @@ -2405,17 +2406,17 @@ Ca 1.527e-02 CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) CaOH+ 5.460e-09 4.503e-09 -8.263 -8.347 -0.084 (0) -H(0) 2.901e-35 - H2 1.451e-35 1.464e-35 -34.838 -34.834 0.004 28.59 -O(0) 3.761e-15 - O2 1.880e-15 1.898e-15 -14.726 -14.722 0.004 32.02 +H(0) 2.900e-35 + H2 1.450e-35 1.464e-35 -34.839 -34.835 0.004 28.59 +O(0) 3.763e-15 + O2 1.882e-15 1.899e-15 -14.725 -14.721 0.004 32.02 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.289 -105.377 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -105.450 -105.446 0.004 41.20 - S-2 0.000e+00 0.000e+00 -110.492 -110.817 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -211.936 -211.932 0.004 28.65 + HS- 0.000e+00 0.000e+00 -105.290 -105.378 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -105.451 -105.447 0.004 41.20 + S-2 0.000e+00 0.000e+00 -110.493 -110.818 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -211.937 -211.933 0.004 28.65 S(6) 1.527e-02 - SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 16.80 + SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 22.38 CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 HSO4- 1.967e-07 1.622e-07 -6.706 -6.790 -0.084 41.50 CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) @@ -2428,7 +2429,7 @@ S(6) 1.527e-02 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.70 -34.83 -3.14 H2 H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -104.20 -112.12 -7.91 H2S + H2S(g) -104.21 -112.12 -7.91 H2S O2(g) -11.68 -14.72 -3.04 O2 Sulfur -78.17 -73.87 4.30 S @@ -2460,10 +2461,10 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 pH = 6.732 Charge balance pe = 8.915 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 53°C) = 3602 - Density (g/cm³) = 0.98866 - Volume (L) = 0.97759 - Viscosity (mPa s) = 0.52617 + Specific Conductance (µS/cm, 53°C) = 4134 + Density (g/cm³) = 0.98860 + Volume (L) = 0.97764 + Viscosity (mPa s) = 0.52510 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.083e-02 Mass of water (kg) = 9.645e-01 @@ -2488,17 +2489,17 @@ Ca 1.524e-02 CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) CaOH+ 5.318e-09 4.384e-09 -8.274 -8.358 -0.084 (0) -H(0) 5.522e-35 - H2 2.761e-35 2.787e-35 -34.559 -34.555 0.004 28.59 -O(0) 1.936e-15 - O2 9.678e-16 9.770e-16 -15.014 -15.010 0.004 32.07 +H(0) 5.523e-35 + H2 2.761e-35 2.788e-35 -34.559 -34.555 0.004 28.59 +O(0) 1.935e-15 + O2 9.674e-16 9.766e-16 -15.014 -15.010 0.004 32.07 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -104.272 -104.360 -0.088 21.34 H2S 0.000e+00 0.000e+00 -104.430 -104.426 0.004 41.34 - S-2 0.000e+00 0.000e+00 -109.460 -109.785 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -209.889 -209.885 0.004 28.59 + S-2 0.000e+00 0.000e+00 -109.459 -109.785 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -209.888 -209.884 0.004 28.59 S(6) 1.524e-02 - SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 16.78 + SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 22.36 CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 HSO4- 2.059e-07 1.698e-07 -6.686 -6.770 -0.084 41.52 CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) @@ -2543,18 +2544,18 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 pH = 6.722 Charge balance pe = -1.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 54°C) = 3644 - Density (g/cm³) = 0.98818 - Volume (L) = 0.97806 - Viscosity (mPa s) = 0.51773 + Specific Conductance (µS/cm, 54°C) = 4187 + Density (g/cm³) = 0.98812 + Volume (L) = 0.97811 + Viscosity (mPa s) = 0.51666 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.071e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 54.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 + Iterations = 53 Total H = 1.070711e+02 Total O = 5.359420e+01 @@ -2576,12 +2577,12 @@ H(0) 6.798e-14 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -56.926 -56.922 0.004 32.11 S(-2) 1.656e-20 - HS- 9.742e-21 7.955e-21 -20.011 -20.099 -0.088 21.34 - H2S 6.815e-21 6.879e-21 -20.167 -20.162 0.004 41.47 - S-2 6.549e-26 3.095e-26 -25.184 -25.509 -0.326 (0) - (H2S)2 0.000e+00 0.000e+00 -41.355 -41.350 0.004 28.52 + HS- 9.743e-21 7.956e-21 -20.011 -20.099 -0.088 21.34 + H2S 6.816e-21 6.880e-21 -20.166 -20.162 0.004 41.47 + S-2 6.550e-26 3.095e-26 -25.184 -25.509 -0.326 (0) + (H2S)2 0.000e+00 0.000e+00 -41.354 -41.350 0.004 28.52 S(6) 1.520e-02 - SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 16.76 + SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 22.34 CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27 HSO4- 2.155e-07 1.777e-07 -6.666 -6.750 -0.084 41.53 CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0) @@ -2626,10 +2627,10 @@ Gypsum -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 pH = 6.711 Charge balance pe = 8.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 55°C) = 3653 - Density (g/cm³) = 0.98767 - Volume (L) = 1.05111 - Viscosity (mPa s) = 0.50945 + Specific Conductance (µS/cm, 55°C) = 4201 + Density (g/cm³) = 0.98762 + Volume (L) = 1.05117 + Viscosity (mPa s) = 0.50842 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.020e-02 Mass of water (kg) = 1.036e+00 @@ -2654,17 +2655,17 @@ Ca 1.500e-02 CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) CaOH+ 5.000e-09 4.123e-09 -8.301 -8.385 -0.084 (0) -H(0) 8.743e-35 - H2 4.372e-35 4.412e-35 -34.359 -34.355 0.004 28.58 -O(0) 2.654e-15 - O2 1.327e-15 1.339e-15 -14.877 -14.873 0.004 32.16 +H(0) 8.750e-35 + H2 4.375e-35 4.416e-35 -34.359 -34.355 0.004 28.58 +O(0) 2.650e-15 + O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.16 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.677 -103.764 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -103.828 -103.824 0.004 41.61 - S-2 0.000e+00 0.000e+00 -108.836 -109.160 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -208.670 -208.666 0.004 28.46 + HS- 0.000e+00 0.000e+00 -103.675 -103.763 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -103.826 -103.822 0.004 41.61 + S-2 0.000e+00 0.000e+00 -108.834 -109.159 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -208.667 -208.663 0.004 28.46 S(6) 1.500e-02 - SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 16.73 + SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 22.28 CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 HSO4- 2.242e-07 1.849e-07 -6.649 -6.733 -0.084 41.54 CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) @@ -2675,10 +2676,10 @@ S(6) 1.500e-02 Anhydrite 0.00 -4.64 -4.64 CaSO4 Gypsum -0.01 -4.64 -4.63 CaSO4:2H2O - H2(g) -31.22 -34.36 -3.14 H2 + H2(g) -31.22 -34.35 -3.14 H2 H2O(g) -0.81 -0.00 0.81 H2O - H2S(g) -102.56 -110.48 -7.92 H2S - O2(g) -11.82 -14.87 -3.05 O2 + H2S(g) -102.56 -110.47 -7.92 H2S + O2(g) -11.83 -14.87 -3.05 O2 Sulfur -76.98 -72.74 4.25 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2708,11 +2709,11 @@ Gypsum -0.02 -4.65 -4.64 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.700 Charge balance - pe = 8.775 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 56°C) = 3641 - Density (g/cm³) = 0.98714 - Volume (L) = 1.05163 - Viscosity (mPa s) = 0.50137 + pe = 8.805 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 56°C) = 4190 + Density (g/cm³) = 0.98709 + Volume (L) = 1.05168 + Viscosity (mPa s) = 0.50037 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.946e-02 Mass of water (kg) = 1.036e+00 @@ -2737,17 +2738,17 @@ Ca 1.470e-02 CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) CaOH+ 4.799e-09 3.961e-09 -8.319 -8.402 -0.083 (0) -H(0) 1.190e-34 - H2 5.949e-35 6.003e-35 -34.226 -34.222 0.004 28.58 -O(0) 2.644e-15 - O2 1.322e-15 1.334e-15 -14.879 -14.875 0.004 32.20 +H(0) 1.034e-34 + H2 5.168e-35 5.215e-35 -34.287 -34.283 0.004 28.58 +O(0) 3.503e-15 + O2 1.752e-15 1.768e-15 -14.757 -14.753 0.004 32.20 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.245 -103.333 -0.087 21.34 - H2S 0.000e+00 0.000e+00 -103.391 -103.387 0.004 41.74 - S-2 0.000e+00 0.000e+00 -108.392 -108.715 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -207.791 -207.787 0.004 28.39 + HS- 0.000e+00 0.000e+00 -103.490 -103.577 -0.087 21.34 + H2S 0.000e+00 0.000e+00 -103.636 -103.632 0.004 41.74 + S-2 0.000e+00 0.000e+00 -108.636 -108.959 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -208.280 -208.276 0.004 28.39 S(6) 1.470e-02 - SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 16.69 + SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 22.21 CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 HSO4- 2.323e-07 1.918e-07 -6.634 -6.717 -0.083 41.55 CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) @@ -2758,11 +2759,11 @@ S(6) 1.470e-02 Anhydrite 0.00 -4.65 -4.65 CaSO4 Gypsum -0.02 -4.65 -4.64 CaSO4:2H2O - H2(g) -31.08 -34.22 -3.14 H2 + H2(g) -31.14 -34.28 -3.14 H2 H2O(g) -0.79 -0.00 0.79 H2O - H2S(g) -102.12 -110.03 -7.92 H2S - O2(g) -11.82 -14.87 -3.05 O2 - Sulfur -76.66 -72.44 4.23 S + H2S(g) -102.36 -110.28 -7.92 H2S + O2(g) -11.70 -14.75 -3.05 O2 + Sulfur -76.85 -72.62 4.23 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2791,11 +2792,11 @@ Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.690 Charge balance - pe = 8.718 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 57°C) = 3628 - Density (g/cm³) = 0.98661 - Volume (L) = 1.05215 - Viscosity (mPa s) = 0.49349 + pe = 8.748 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 57°C) = 4178 + Density (g/cm³) = 0.98656 + Volume (L) = 1.05221 + Viscosity (mPa s) = 0.49252 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.874e-02 Mass of water (kg) = 1.036e+00 @@ -2820,17 +2821,17 @@ Ca 1.441e-02 CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) CaOH+ 4.607e-09 3.806e-09 -8.337 -8.419 -0.083 (0) -H(0) 1.607e-34 - H2 8.034e-35 8.106e-35 -34.095 -34.091 0.004 28.58 -O(0) 2.663e-15 - O2 1.332e-15 1.343e-15 -14.876 -14.872 0.004 32.25 +H(0) 1.400e-34 + H2 7.001e-35 7.064e-35 -34.155 -34.151 0.004 28.58 +O(0) 3.507e-15 + O2 1.754e-15 1.769e-15 -14.756 -14.752 0.004 32.25 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.827 -102.913 -0.087 21.33 - H2S 0.000e+00 0.000e+00 -102.968 -102.964 0.004 41.86 - S-2 0.000e+00 0.000e+00 -107.961 -108.282 -0.321 (0) - (H2S)2 0.000e+00 0.000e+00 -206.937 -206.934 0.004 28.32 + HS- 0.000e+00 0.000e+00 -103.066 -103.153 -0.087 21.33 + H2S 0.000e+00 0.000e+00 -103.207 -103.203 0.004 41.86 + S-2 0.000e+00 0.000e+00 -108.200 -108.521 -0.321 (0) + (H2S)2 0.000e+00 0.000e+00 -207.416 -207.412 0.004 28.32 S(6) 1.441e-02 - SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 16.65 + SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 22.13 CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 HSO4- 2.407e-07 1.989e-07 -6.619 -6.701 -0.083 41.56 CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) @@ -2841,11 +2842,11 @@ S(6) 1.441e-02 Anhydrite 0.00 -4.67 -4.67 CaSO4 Gypsum -0.03 -4.67 -4.64 CaSO4:2H2O - H2(g) -30.95 -34.09 -3.14 H2 + H2(g) -31.01 -34.15 -3.14 H2 H2O(g) -0.77 -0.00 0.77 H2O - H2S(g) -101.69 -109.60 -7.92 H2S - O2(g) -11.82 -14.87 -3.06 O2 - Sulfur -76.35 -72.15 4.21 S + H2S(g) -101.93 -109.84 -7.92 H2S + O2(g) -11.70 -14.75 -3.06 O2 + Sulfur -76.53 -72.33 4.21 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2875,10 +2876,10 @@ Gypsum -0.04 -4.68 -4.64 1.000e+00 0 -1.000e+00 pH = 6.679 Charge balance pe = 8.661 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 58°C) = 3614 - Density (g/cm³) = 0.98607 - Volume (L) = 1.05269 - Viscosity (mPa s) = 0.48582 + Specific Conductance (µS/cm, 58°C) = 4165 + Density (g/cm³) = 0.98602 + Volume (L) = 1.05274 + Viscosity (mPa s) = 0.48488 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.802e-02 Mass of water (kg) = 1.036e+00 @@ -2903,17 +2904,17 @@ Ca 1.412e-02 CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) CaOH+ 4.424e-09 3.658e-09 -8.354 -8.437 -0.082 (0) -H(0) 2.181e-34 - H2 1.091e-34 1.100e-34 -33.962 -33.959 0.004 28.58 -O(0) 2.646e-15 - O2 1.323e-15 1.334e-15 -14.878 -14.875 0.004 32.29 +H(0) 2.180e-34 + H2 1.090e-34 1.100e-34 -33.962 -33.959 0.004 28.58 +O(0) 2.648e-15 + O2 1.324e-15 1.335e-15 -14.878 -14.874 0.004 32.29 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.398 -102.485 -0.086 21.32 - H2S 0.000e+00 0.000e+00 -102.534 -102.531 0.004 41.99 - S-2 0.000e+00 0.000e+00 -107.520 -107.840 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -206.065 -206.061 0.004 28.25 + HS- 0.000e+00 0.000e+00 -102.399 -102.485 -0.086 21.32 + H2S 0.000e+00 0.000e+00 -102.535 -102.531 0.004 41.99 + S-2 0.000e+00 0.000e+00 -107.521 -107.840 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -206.066 -206.062 0.004 28.25 S(6) 1.412e-02 - SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 16.61 + SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 22.05 CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 HSO4- 2.493e-07 2.061e-07 -6.603 -6.686 -0.082 41.57 CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) @@ -2958,10 +2959,10 @@ Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 pH = 6.669 Charge balance pe = 8.605 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 59°C) = 3599 - Density (g/cm³) = 0.98553 - Volume (L) = 1.05323 - Viscosity (mPa s) = 0.47834 + Specific Conductance (µS/cm, 59°C) = 4151 + Density (g/cm³) = 0.98548 + Volume (L) = 1.05328 + Viscosity (mPa s) = 0.47744 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.731e-02 Mass of water (kg) = 1.036e+00 @@ -2986,17 +2987,17 @@ Ca 1.383e-02 CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) CaOH+ 4.249e-09 3.517e-09 -8.372 -8.454 -0.082 (0) -H(0) 2.942e-34 - H2 1.471e-34 1.484e-34 -33.832 -33.829 0.004 28.58 -O(0) 2.652e-15 - O2 1.326e-15 1.338e-15 -14.877 -14.874 0.004 32.34 +H(0) 2.943e-34 + H2 1.472e-34 1.484e-34 -33.832 -33.828 0.004 28.58 +O(0) 2.651e-15 + O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.34 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.981 -102.067 -0.086 21.31 - H2S 0.000e+00 0.000e+00 -102.112 -102.108 0.004 42.11 + HS- 0.000e+00 0.000e+00 -101.980 -102.066 -0.086 21.31 + H2S 0.000e+00 0.000e+00 -102.111 -102.107 0.004 42.11 S-2 0.000e+00 0.000e+00 -107.090 -107.408 -0.318 (0) - (H2S)2 0.000e+00 0.000e+00 -205.213 -205.210 0.004 28.18 + (H2S)2 0.000e+00 0.000e+00 -205.212 -205.208 0.004 28.18 S(6) 1.383e-02 - SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 16.56 + SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 21.96 CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 HSO4- 2.581e-07 2.137e-07 -6.588 -6.670 -0.082 41.58 CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) @@ -3009,7 +3010,7 @@ S(6) 1.383e-02 Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O H2(g) -30.69 -33.83 -3.14 H2 H2O(g) -0.73 -0.00 0.73 H2O - H2S(g) -100.82 -108.74 -7.92 H2S + H2S(g) -100.82 -108.73 -7.92 H2S O2(g) -11.81 -14.87 -3.06 O2 Sulfur -75.73 -71.56 4.17 S @@ -3040,11 +3041,11 @@ Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.658 Charge balance - pe = 8.548 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 60°C) = 3584 - Density (g/cm³) = 0.98498 - Volume (L) = 1.05377 - Viscosity (mPa s) = 0.47105 + pe = 8.549 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 60°C) = 4137 + Density (g/cm³) = 0.98493 + Volume (L) = 1.05382 + Viscosity (mPa s) = 0.47018 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.662e-02 Mass of water (kg) = 1.036e+00 @@ -3069,17 +3070,17 @@ Ca 1.355e-02 CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) CaOH+ 4.081e-09 3.382e-09 -8.389 -8.471 -0.082 (0) -H(0) 3.973e-34 - H2 1.986e-34 2.003e-34 -33.702 -33.698 0.004 28.58 -O(0) 2.644e-15 - O2 1.322e-15 1.333e-15 -14.879 -14.875 0.004 32.38 +H(0) 3.967e-34 + H2 1.983e-34 2.000e-34 -33.703 -33.699 0.004 28.58 +O(0) 2.652e-15 + O2 1.326e-15 1.337e-15 -14.877 -14.874 0.004 32.38 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.561 -101.646 -0.085 21.30 - H2S 0.000e+00 0.000e+00 -101.687 -101.683 0.004 42.24 - S-2 0.000e+00 0.000e+00 -106.658 -106.974 -0.317 (0) - (H2S)2 0.000e+00 0.000e+00 -204.357 -204.354 0.004 28.10 + HS- 0.000e+00 0.000e+00 -101.563 -101.649 -0.085 21.30 + H2S 0.000e+00 0.000e+00 -101.689 -101.686 0.004 42.24 + S-2 0.000e+00 0.000e+00 -106.660 -106.977 -0.317 (0) + (H2S)2 0.000e+00 0.000e+00 -204.362 -204.359 0.004 28.10 S(6) 1.355e-02 - SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 16.50 + SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 21.87 CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 HSO4- 2.672e-07 2.214e-07 -6.573 -6.655 -0.082 41.58 CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) @@ -3092,8 +3093,8 @@ S(6) 1.355e-02 Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O H2(g) -30.56 -33.70 -3.14 H2 H2O(g) -0.71 -0.00 0.71 H2O - H2S(g) -100.39 -108.30 -7.92 H2S - O2(g) -11.81 -14.88 -3.06 O2 + H2S(g) -100.39 -108.31 -7.92 H2S + O2(g) -11.81 -14.87 -3.06 O2 Sulfur -75.42 -71.27 4.15 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3124,10 +3125,10 @@ Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 pH = 6.648 Charge balance pe = 8.493 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 61°C) = 3568 - Density (g/cm³) = 0.98442 - Volume (L) = 1.05433 - Viscosity (mPa s) = 0.46394 + Specific Conductance (µS/cm, 61°C) = 4121 + Density (g/cm³) = 0.98438 + Volume (L) = 1.05438 + Viscosity (mPa s) = 0.46310 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.594e-02 Mass of water (kg) = 1.036e+00 @@ -3152,17 +3153,17 @@ Ca 1.328e-02 CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) CaOH+ 3.922e-09 3.252e-09 -8.407 -8.488 -0.081 (0) -H(0) 5.318e-34 - H2 2.659e-34 2.681e-34 -33.575 -33.572 0.004 28.58 -O(0) 2.672e-15 - O2 1.336e-15 1.347e-15 -14.874 -14.871 0.004 32.42 +H(0) 5.333e-34 + H2 2.666e-34 2.688e-34 -33.574 -33.571 0.004 28.58 +O(0) 2.658e-15 + O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 32.42 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.156 -101.240 -0.085 21.29 - H2S 0.000e+00 0.000e+00 -101.276 -101.273 0.004 42.36 - S-2 0.000e+00 0.000e+00 -106.240 -106.555 -0.315 (0) - (H2S)2 0.000e+00 0.000e+00 -203.530 -203.527 0.004 28.03 + HS- 0.000e+00 0.000e+00 -101.151 -101.236 -0.085 21.29 + H2S 0.000e+00 0.000e+00 -101.271 -101.268 0.004 42.36 + S-2 0.000e+00 0.000e+00 -106.235 -106.550 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -203.521 -203.517 0.004 28.03 S(6) 1.328e-02 - SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 16.45 + SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 21.78 CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 HSO4- 2.766e-07 2.294e-07 -6.558 -6.639 -0.081 41.59 CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) @@ -3175,8 +3176,8 @@ S(6) 1.328e-02 Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O H2(g) -30.43 -33.57 -3.14 H2 H2O(g) -0.69 -0.00 0.69 H2O - H2S(g) -99.97 -107.89 -7.92 H2S - O2(g) -11.80 -14.87 -3.07 O2 + H2S(g) -99.96 -107.88 -7.92 H2S + O2(g) -11.81 -14.87 -3.07 O2 Sulfur -75.12 -70.99 4.13 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3206,11 +3207,11 @@ Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.638 Charge balance - pe = 8.437 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 62°C) = 3552 - Density (g/cm³) = 0.98387 - Volume (L) = 1.05489 - Viscosity (mPa s) = 0.45701 + pe = 8.491 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 62°C) = 4105 + Density (g/cm³) = 0.98382 + Volume (L) = 1.05493 + Viscosity (mPa s) = 0.45620 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.526e-02 Mass of water (kg) = 1.036e+00 @@ -3235,17 +3236,17 @@ Ca 1.300e-02 CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) CaOH+ 3.769e-09 3.128e-09 -8.424 -8.505 -0.081 (0) -H(0) 7.178e-34 - H2 3.589e-34 3.618e-34 -33.445 -33.441 0.004 28.58 -O(0) 2.647e-15 - O2 1.323e-15 1.334e-15 -14.878 -14.875 0.004 32.47 +H(0) 5.591e-34 + H2 2.795e-34 2.818e-34 -33.554 -33.550 0.004 28.58 +O(0) 4.363e-15 + O2 2.181e-15 2.199e-15 -14.661 -14.658 0.004 32.47 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.735 -100.820 -0.084 21.28 - H2S 0.000e+00 0.000e+00 -100.851 -100.847 0.004 42.48 - S-2 0.000e+00 0.000e+00 -105.808 -106.121 -0.313 (0) - (H2S)2 0.000e+00 0.000e+00 -202.673 -202.670 0.004 27.96 + HS- 0.000e+00 0.000e+00 -101.169 -101.254 -0.084 21.28 + H2S 0.000e+00 0.000e+00 -101.285 -101.281 0.004 42.48 + S-2 0.000e+00 0.000e+00 -106.242 -106.555 -0.313 (0) + (H2S)2 0.000e+00 0.000e+00 -203.542 -203.538 0.004 27.96 S(6) 1.300e-02 - SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 16.39 + SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 21.69 CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 HSO4- 2.862e-07 2.376e-07 -6.543 -6.624 -0.081 41.59 CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) @@ -3256,11 +3257,11 @@ S(6) 1.300e-02 Anhydrite 0.00 -4.73 -4.73 CaSO4 Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O - H2(g) -30.30 -33.44 -3.14 H2 + H2(g) -30.41 -33.55 -3.14 H2 H2O(g) -0.67 -0.00 0.67 H2O - H2S(g) -99.54 -107.46 -7.92 H2S - O2(g) -11.80 -14.87 -3.07 O2 - Sulfur -74.81 -70.70 4.11 S + H2S(g) -99.97 -107.89 -7.92 H2S + O2(g) -11.59 -14.66 -3.07 O2 + Sulfur -75.14 -71.02 4.11 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3290,10 +3291,10 @@ Gypsum -0.08 -4.75 -4.66 1.000e+00 0 -1.000e+00 pH = 6.628 Charge balance pe = 8.383 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 63°C) = 3535 - Density (g/cm³) = 0.98330 - Volume (L) = 1.05545 - Viscosity (mPa s) = 0.45025 + Specific Conductance (µS/cm, 63°C) = 4087 + Density (g/cm³) = 0.98326 + Volume (L) = 1.05550 + Viscosity (mPa s) = 0.44947 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.460e-02 Mass of water (kg) = 1.036e+00 @@ -3324,11 +3325,11 @@ O(0) 2.681e-15 O2 1.340e-15 1.351e-15 -14.873 -14.869 0.003 32.51 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -100.337 -100.421 -0.084 21.27 - H2S 0.000e+00 0.000e+00 -100.447 -100.443 0.003 42.59 + H2S 0.000e+00 0.000e+00 -100.447 -100.444 0.003 42.59 S-2 0.000e+00 0.000e+00 -105.397 -105.709 -0.312 (0) - (H2S)2 0.000e+00 0.000e+00 -201.860 -201.857 0.003 27.88 + (H2S)2 0.000e+00 0.000e+00 -201.861 -201.857 0.003 27.88 S(6) 1.274e-02 - SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 16.33 + SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 21.59 CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 HSO4- 2.961e-07 2.460e-07 -6.529 -6.609 -0.080 41.59 CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) @@ -3373,10 +3374,10 @@ Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 pH = 6.618 Charge balance pe = 8.328 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 64°C) = 3517 - Density (g/cm³) = 0.98273 - Volume (L) = 1.05603 - Viscosity (mPa s) = 0.44366 + Specific Conductance (µS/cm, 64°C) = 4069 + Density (g/cm³) = 0.98269 + Volume (L) = 1.05607 + Viscosity (mPa s) = 0.44290 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.395e-02 Mass of water (kg) = 1.036e+00 @@ -3411,7 +3412,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -104.977 -105.287 -0.310 (0) (H2S)2 0.000e+00 0.000e+00 -201.028 -201.025 0.003 27.81 S(6) 1.247e-02 - SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 16.26 + SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 21.50 CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 HSO4- 3.062e-07 2.547e-07 -6.514 -6.594 -0.080 41.59 CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) @@ -3456,10 +3457,10 @@ Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 pH = 6.608 Charge balance pe = 8.273 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 65°C) = 3499 - Density (g/cm³) = 0.98216 - Volume (L) = 1.05661 - Viscosity (mPa s) = 0.43723 + Specific Conductance (µS/cm, 65°C) = 4051 + Density (g/cm³) = 0.98212 + Volume (L) = 1.05665 + Viscosity (mPa s) = 0.43649 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.331e-02 Mass of water (kg) = 1.036e+00 @@ -3484,17 +3485,17 @@ Ca 1.222e-02 CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) CaOH+ 3.350e-09 2.789e-09 -8.475 -8.555 -0.080 (0) -H(0) 1.712e-33 - H2 8.558e-34 8.624e-34 -33.068 -33.064 0.003 28.58 -O(0) 2.679e-15 - O2 1.339e-15 1.350e-15 -14.873 -14.870 0.003 32.59 +H(0) 1.710e-33 + H2 8.551e-34 8.617e-34 -33.068 -33.065 0.003 28.58 +O(0) 2.683e-15 + O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.59 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.525 -99.608 -0.083 21.24 - H2S 0.000e+00 0.000e+00 -99.624 -99.621 0.003 42.82 - S-2 0.000e+00 0.000e+00 -104.561 -104.869 -0.308 (0) - (H2S)2 0.000e+00 0.000e+00 -200.205 -200.201 0.003 27.73 + HS- 0.000e+00 0.000e+00 -99.527 -99.610 -0.083 21.24 + H2S 0.000e+00 0.000e+00 -99.626 -99.623 0.003 42.82 + S-2 0.000e+00 0.000e+00 -104.562 -104.871 -0.308 (0) + (H2S)2 0.000e+00 0.000e+00 -200.207 -200.204 0.003 27.73 S(6) 1.222e-02 - SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 16.19 + SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 21.40 CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 HSO4- 3.167e-07 2.636e-07 -6.499 -6.579 -0.080 41.59 CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) @@ -3539,10 +3540,10 @@ Gypsum -0.11 -4.79 -4.67 1.000e+00 0 -1.000e+00 pH = 6.598 Charge balance pe = 8.218 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 66°C) = 3481 - Density (g/cm³) = 0.98158 - Volume (L) = 1.05720 - Viscosity (mPa s) = 0.43095 + Specific Conductance (µS/cm, 66°C) = 4031 + Density (g/cm³) = 0.98154 + Volume (L) = 1.05724 + Viscosity (mPa s) = 0.43024 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.268e-02 Mass of water (kg) = 1.036e+00 @@ -3577,7 +3578,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -104.146 -104.453 -0.307 (0) (H2S)2 0.000e+00 0.000e+00 -199.383 -199.380 0.003 27.65 S(6) 1.196e-02 - SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 16.11 + SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 21.29 CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 HSO4- 3.274e-07 2.728e-07 -6.485 -6.564 -0.079 41.59 CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) @@ -3622,10 +3623,10 @@ Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 pH = 6.589 Charge balance pe = 8.164 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 67°C) = 3461 - Density (g/cm³) = 0.98099 - Volume (L) = 1.05779 - Viscosity (mPa s) = 0.42482 + Specific Conductance (µS/cm, 67°C) = 4011 + Density (g/cm³) = 0.98095 + Volume (L) = 1.05783 + Viscosity (mPa s) = 0.42414 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.206e-02 Mass of water (kg) = 1.036e+00 @@ -3660,7 +3661,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -103.737 -104.042 -0.305 (0) (H2S)2 0.000e+00 0.000e+00 -198.573 -198.570 0.003 27.57 S(6) 1.171e-02 - SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 16.04 + SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 21.19 CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 HSO4- 3.384e-07 2.823e-07 -6.471 -6.549 -0.079 41.59 CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) @@ -3705,10 +3706,10 @@ Gypsum -0.13 -4.81 -4.68 1.000e+00 0 -1.000e+00 pH = 6.579 Charge balance pe = 8.110 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 68°C) = 3442 - Density (g/cm³) = 0.98040 - Volume (L) = 1.05839 - Viscosity (mPa s) = 0.41884 + Specific Conductance (µS/cm, 68°C) = 3990 + Density (g/cm³) = 0.98037 + Volume (L) = 1.05843 + Viscosity (mPa s) = 0.41818 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.145e-02 Mass of water (kg) = 1.036e+00 @@ -3733,17 +3734,17 @@ Ca 1.147e-02 CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) CaOH+ 2.984e-09 2.491e-09 -8.525 -8.604 -0.078 (0) -H(0) 4.045e-33 - H2 2.022e-33 2.037e-33 -32.694 -32.691 0.003 28.58 -O(0) 2.677e-15 - O2 1.338e-15 1.348e-15 -14.873 -14.870 0.003 32.71 +H(0) 4.040e-33 + H2 2.020e-33 2.035e-33 -32.695 -32.692 0.003 28.58 +O(0) 2.683e-15 + O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.71 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.327 -98.408 -0.082 21.19 - H2S 0.000e+00 0.000e+00 -98.409 -98.406 0.003 43.16 - S-2 0.000e+00 0.000e+00 -103.325 -103.629 -0.304 (0) - (H2S)2 0.000e+00 0.000e+00 -197.759 -197.755 0.003 27.49 + HS- 0.000e+00 0.000e+00 -98.329 -98.410 -0.082 21.19 + H2S 0.000e+00 0.000e+00 -98.411 -98.408 0.003 43.16 + S-2 0.000e+00 0.000e+00 -103.327 -103.631 -0.304 (0) + (H2S)2 0.000e+00 0.000e+00 -197.763 -197.760 0.003 27.49 S(6) 1.147e-02 - SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 15.96 + SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 21.08 CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 HSO4- 3.498e-07 2.920e-07 -6.456 -6.535 -0.078 41.59 CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) @@ -3757,7 +3758,7 @@ S(6) 1.147e-02 H2(g) -29.55 -32.69 -3.14 H2 H2O(g) -0.55 -0.00 0.55 H2O H2S(g) -97.06 -104.99 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 + O2(g) -11.78 -14.87 -3.08 O2 Sulfur -73.03 -69.03 4.00 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3788,10 +3789,10 @@ Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 pH = 6.570 Charge balance pe = 8.057 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 69°C) = 3422 - Density (g/cm³) = 0.97981 - Volume (L) = 1.05900 - Viscosity (mPa s) = 0.41299 + Specific Conductance (µS/cm, 69°C) = 3969 + Density (g/cm³) = 0.97977 + Volume (L) = 1.05904 + Viscosity (mPa s) = 0.41236 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.086e-02 Mass of water (kg) = 1.036e+00 @@ -3816,17 +3817,17 @@ Ca 1.123e-02 CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) CaOH+ 2.872e-09 2.400e-09 -8.542 -8.620 -0.078 (0) -H(0) 5.360e-33 - H2 2.680e-33 2.699e-33 -32.572 -32.569 0.003 28.58 -O(0) 2.685e-15 - O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.75 +H(0) 5.355e-33 + H2 2.678e-33 2.697e-33 -32.572 -32.569 0.003 28.58 +O(0) 2.690e-15 + O2 1.345e-15 1.355e-15 -14.871 -14.868 0.003 32.75 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.935 -98.016 -0.081 21.17 - H2S 0.000e+00 0.000e+00 -98.012 -98.009 0.003 43.27 - S-2 0.000e+00 0.000e+00 -102.922 -103.224 -0.302 (0) - (H2S)2 0.000e+00 0.000e+00 -196.959 -196.956 0.003 27.41 + HS- 0.000e+00 0.000e+00 -97.937 -98.018 -0.081 21.17 + H2S 0.000e+00 0.000e+00 -98.014 -98.010 0.003 43.27 + S-2 0.000e+00 0.000e+00 -102.923 -103.225 -0.302 (0) + (H2S)2 0.000e+00 0.000e+00 -196.962 -196.959 0.003 27.41 S(6) 1.123e-02 - SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 15.87 + SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 20.97 CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 HSO4- 3.614e-07 3.019e-07 -6.442 -6.520 -0.078 41.58 CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) @@ -3871,10 +3872,10 @@ Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 pH = 6.561 Charge balance pe = 8.003 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 70°C) = 3401 - Density (g/cm³) = 0.97921 - Volume (L) = 1.05961 - Viscosity (mPa s) = 0.40729 + Specific Conductance (µS/cm, 70°C) = 3946 + Density (g/cm³) = 0.97917 + Volume (L) = 1.05965 + Viscosity (mPa s) = 0.40667 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.027e-02 Mass of water (kg) = 1.036e+00 @@ -3909,7 +3910,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -102.517 -102.818 -0.300 (0) (H2S)2 0.000e+00 0.000e+00 -196.159 -196.156 0.003 27.32 S(6) 1.099e-02 - SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 15.78 + SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 20.86 CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 HSO4- 3.733e-07 3.122e-07 -6.428 -6.506 -0.078 41.58 CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) @@ -3954,18 +3955,18 @@ Gypsum -0.16 -4.85 -4.70 1.000e+00 0 -1.000e+00 pH = 6.552 Charge balance pe = 7.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 71°C) = 3380 - Density (g/cm³) = 0.97861 - Volume (L) = 1.06023 - Viscosity (mPa s) = 0.40171 + Specific Conductance (µS/cm, 71°C) = 3924 + Density (g/cm³) = 0.97857 + Volume (L) = 1.06027 + Viscosity (mPa s) = 0.40112 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.969e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 71.00 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 14 Total H = 1.150124e+02 Total O = 5.755082e+01 @@ -3982,17 +3983,17 @@ Ca 1.076e-02 CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) CaOH+ 2.663e-09 2.229e-09 -8.575 -8.652 -0.077 (0) -H(0) 9.401e-33 - H2 4.700e-33 4.733e-33 -32.328 -32.325 0.003 28.58 -O(0) 2.683e-15 - O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.83 +H(0) 9.405e-33 + H2 4.703e-33 4.735e-33 -32.328 -32.325 0.003 28.58 +O(0) 2.681e-15 + O2 1.340e-15 1.349e-15 -14.873 -14.870 0.003 32.83 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.153 -97.233 -0.080 21.12 - H2S 0.000e+00 0.000e+00 -97.218 -97.215 0.003 43.48 - S-2 0.000e+00 0.000e+00 -102.115 -102.414 -0.299 (0) - (H2S)2 0.000e+00 0.000e+00 -195.362 -195.359 0.003 27.24 + HS- 0.000e+00 0.000e+00 -97.152 -97.232 -0.080 21.12 + H2S 0.000e+00 0.000e+00 -97.217 -97.215 0.003 43.48 + S-2 0.000e+00 0.000e+00 -102.114 -102.413 -0.299 (0) + (H2S)2 0.000e+00 0.000e+00 -195.361 -195.358 0.003 27.24 S(6) 1.076e-02 - SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 15.69 + SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 20.74 CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 HSO4- 3.856e-07 3.227e-07 -6.414 -6.491 -0.077 41.57 CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) @@ -4037,10 +4038,10 @@ Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00 pH = 6.543 Charge balance pe = 7.926 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 72°C) = 3359 - Density (g/cm³) = 0.97800 - Volume (L) = 1.06086 - Viscosity (mPa s) = 0.39627 + Specific Conductance (µS/cm, 72°C) = 3900 + Density (g/cm³) = 0.97796 + Volume (L) = 1.06090 + Viscosity (mPa s) = 0.39569 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.912e-02 Mass of water (kg) = 1.036e+00 @@ -4071,11 +4072,11 @@ O(0) 3.505e-15 O2 1.752e-15 1.764e-15 -14.756 -14.753 0.003 32.87 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -96.998 -97.077 -0.080 21.10 - H2S 0.000e+00 0.000e+00 -97.057 -97.055 0.003 43.59 + H2S 0.000e+00 0.000e+00 -97.057 -97.054 0.003 43.59 S-2 0.000e+00 0.000e+00 -101.948 -102.245 -0.297 (0) (H2S)2 0.000e+00 0.000e+00 -195.036 -195.033 0.003 27.16 S(6) 1.054e-02 - SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 15.60 + SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 20.63 CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 HSO4- 3.981e-07 3.336e-07 -6.400 -6.477 -0.077 41.56 CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) @@ -4120,10 +4121,10 @@ Gypsum -0.18 -4.88 -4.70 1.000e+00 0 -1.000e+00 pH = 6.534 Charge balance pe = 7.873 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 73°C) = 3337 - Density (g/cm³) = 0.97738 - Volume (L) = 1.06149 - Viscosity (mPa s) = 0.39095 + Specific Conductance (µS/cm, 73°C) = 3876 + Density (g/cm³) = 0.97735 + Volume (L) = 1.06153 + Viscosity (mPa s) = 0.39039 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.856e-02 Mass of water (kg) = 1.036e+00 @@ -4148,17 +4149,17 @@ Ca 1.031e-02 CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) CaOH+ 2.471e-09 2.072e-09 -8.607 -8.684 -0.076 (0) -H(0) 1.433e-32 - H2 7.164e-33 7.211e-33 -32.145 -32.142 0.003 28.58 -O(0) 3.504e-15 - O2 1.752e-15 1.764e-15 -14.756 -14.754 0.003 32.91 +H(0) 1.432e-32 + H2 7.162e-33 7.209e-33 -32.145 -32.142 0.003 28.58 +O(0) 3.506e-15 + O2 1.753e-15 1.765e-15 -14.756 -14.753 0.003 32.91 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -96.613 -96.692 -0.079 21.08 H2S 0.000e+00 0.000e+00 -96.667 -96.664 0.003 43.69 - S-2 0.000e+00 0.000e+00 -101.551 -101.846 -0.296 (0) - (H2S)2 0.000e+00 0.000e+00 -194.250 -194.247 0.003 27.07 + S-2 0.000e+00 0.000e+00 -101.551 -101.847 -0.296 (0) + (H2S)2 0.000e+00 0.000e+00 -194.251 -194.248 0.003 27.07 S(6) 1.031e-02 - SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 15.50 + SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 20.51 CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 HSO4- 4.110e-07 3.447e-07 -6.386 -6.463 -0.076 41.55 CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) @@ -4203,10 +4204,10 @@ Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 pH = 6.525 Charge balance pe = 7.790 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 74°C) = 3315 - Density (g/cm³) = 0.97677 - Volume (L) = 1.06213 - Viscosity (mPa s) = 0.38575 + Specific Conductance (µS/cm, 74°C) = 3852 + Density (g/cm³) = 0.97673 + Volume (L) = 1.06217 + Viscosity (mPa s) = 0.38521 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.802e-02 Mass of water (kg) = 1.036e+00 @@ -4231,17 +4232,17 @@ Ca 1.010e-02 CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) CaOH+ 2.381e-09 1.999e-09 -8.623 -8.699 -0.076 (0) -H(0) 2.167e-32 - H2 1.083e-32 1.090e-32 -31.965 -31.962 0.003 28.58 -O(0) 2.656e-15 - O2 1.328e-15 1.336e-15 -14.877 -14.874 0.003 32.95 +H(0) 2.168e-32 + H2 1.084e-32 1.091e-32 -31.965 -31.962 0.003 28.58 +O(0) 2.653e-15 + O2 1.326e-15 1.335e-15 -14.877 -14.875 0.003 32.95 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.989 -96.068 -0.079 21.05 - H2S 0.000e+00 0.000e+00 -96.037 -96.035 0.003 43.79 - S-2 0.000e+00 0.000e+00 -100.915 -101.209 -0.294 (0) - (H2S)2 0.000e+00 0.000e+00 -192.987 -192.984 0.003 26.98 + HS- 0.000e+00 0.000e+00 -95.988 -96.067 -0.079 21.05 + H2S 0.000e+00 0.000e+00 -96.036 -96.034 0.003 43.79 + S-2 0.000e+00 0.000e+00 -100.914 -101.208 -0.294 (0) + (H2S)2 0.000e+00 0.000e+00 -192.985 -192.982 0.003 26.98 S(6) 1.010e-02 - SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 15.40 + SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 20.38 CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 HSO4- 4.242e-07 3.561e-07 -6.372 -6.448 -0.076 41.54 CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) @@ -4286,10 +4287,10 @@ Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00 pH = 6.516 Charge balance pe = 7.738 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 3292 - Density (g/cm³) = 0.97614 - Volume (L) = 1.06278 - Viscosity (mPa s) = 0.38066 + Specific Conductance (µS/cm, 75°C) = 3827 + Density (g/cm³) = 0.97611 + Volume (L) = 1.06282 + Viscosity (mPa s) = 0.38014 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.748e-02 Mass of water (kg) = 1.036e+00 @@ -4314,17 +4315,17 @@ Ca 9.882e-03 CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) CaOH+ 2.295e-09 1.928e-09 -8.639 -8.715 -0.076 (0) -H(0) 2.852e-32 - H2 1.426e-32 1.435e-32 -31.846 -31.843 0.003 28.58 -O(0) 2.650e-15 - O2 1.325e-15 1.333e-15 -14.878 -14.875 0.003 32.99 +H(0) 2.849e-32 + H2 1.424e-32 1.433e-32 -31.846 -31.844 0.003 28.58 +O(0) 2.655e-15 + O2 1.327e-15 1.336e-15 -14.877 -14.874 0.003 32.99 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.607 -95.685 -0.078 21.03 - H2S 0.000e+00 0.000e+00 -95.649 -95.647 0.003 43.89 - S-2 0.000e+00 0.000e+00 -100.521 -100.813 -0.293 (0) - (H2S)2 0.000e+00 0.000e+00 -192.206 -192.204 0.003 26.89 + HS- 0.000e+00 0.000e+00 -95.609 -95.687 -0.078 21.03 + H2S 0.000e+00 0.000e+00 -95.651 -95.648 0.003 43.89 + S-2 0.000e+00 0.000e+00 -100.523 -100.815 -0.293 (0) + (H2S)2 0.000e+00 0.000e+00 -192.210 -192.207 0.003 26.89 S(6) 9.882e-03 - SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 15.29 + SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 20.26 CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 HSO4- 4.377e-07 3.678e-07 -6.359 -6.434 -0.076 41.53 CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) @@ -4338,7 +4339,7 @@ S(6) 9.882e-03 H2(g) -28.71 -31.84 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O H2S(g) -94.26 -102.20 -7.94 H2S - O2(g) -11.78 -14.88 -3.10 O2 + O2(g) -11.78 -14.87 -3.10 O2 Sulfur -71.02 -67.14 3.88 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. diff --git a/phreeqc3-examples/ex2.sel b/phreeqc3-examples/ex2.sel index 7ec7fa6f..46d6a684 100644 --- a/phreeqc3-examples/ex2.sel +++ b/phreeqc3-examples/ex2.sel @@ -1,53 +1,53 @@ sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 - 1 react 1 -99 0 1 7.06605 10.7446 25.000 -0.3045 0.0000 + 1 react 1 -99 0 1 7.06605 10.745 25.000 -0.3045 0.0000 1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000 1 react 1 -99 0 3 7.03885 10.6068 27.000 -0.2825 0.0000 - 1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2716 0.0000 - 1 react 1 -99 0 5 7.01206 10.472 29.000 -0.2608 0.0000 + 1 react 1 -99 0 4 7.0254 10.5392 28.000 -0.2716 0.0000 + 1 react 1 -99 0 5 7.01206 10.4719 29.000 -0.2608 0.0000 1 react 1 -99 0 6 6.99884 10.4042 30.000 -0.2500 0.0000 - 1 react 1 -99 0 7 6.98574 10.3381 31.000 -0.2392 0.0000 + 1 react 1 -99 0 7 6.98574 10.3382 31.000 -0.2392 0.0000 1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000 1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000 - 1 react 1 -99 0 10 6.94718 10.1398 34.000 -0.2073 0.0000 - 1 react 1 -99 0 11 6.93459 10.0744 35.000 -0.1967 0.0000 - 1 react 1 -99 0 12 6.92213 10.0096 36.000 -0.1862 0.0000 - 1 react 1 -99 0 13 6.90981 -1.77748 37.000 -0.1757 0.0000 - 1 react 1 -99 0 14 6.89762 9.88087 38.000 -0.1653 0.0000 + 1 react 1 -99 0 10 6.94718 10.1394 34.000 -0.2073 0.0000 + 1 react 1 -99 0 11 6.93459 10.0743 35.000 -0.1967 0.0000 + 1 react 1 -99 0 12 6.92213 10.0094 36.000 -0.1862 0.0000 + 1 react 1 -99 0 13 6.90981 -1.77753 37.000 -0.1757 0.0000 + 1 react 1 -99 0 14 6.89762 9.88094 38.000 -0.1653 0.0000 1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000 - 1 react 1 -99 0 16 6.87366 9.75454 40.000 -0.1445 0.0000 - 1 react 1 -99 0 17 6.86189 9.6907 41.000 -0.1342 0.0000 + 1 react 1 -99 0 16 6.87366 9.75448 40.000 -0.1445 0.0000 + 1 react 1 -99 0 17 6.86189 9.69091 41.000 -0.1342 0.0000 1 react 1 -99 0 18 6.85026 9.62849 42.000 -0.1239 0.0000 - 1 react 1 -99 0 19 6.83878 9.56563 43.000 -0.1137 0.0000 - 1 react 1 -99 0 20 6.82743 9.50339 44.000 -0.1035 0.0000 - 1 react 1 -99 0 21 6.81623 9.4423 45.000 -0.0934 0.0000 - 1 react 1 -99 0 22 6.80517 9.38059 46.000 -0.0833 0.0000 - 1 react 1 -99 0 23 6.79425 9.31892 47.000 -0.0732 0.0000 - 1 react 1 -99 0 24 6.78347 9.28758 48.000 -0.0632 0.0000 - 1 react 1 -99 0 25 6.77284 9.19657 49.000 -0.0532 0.0000 - 1 react 1 -99 0 26 6.76235 -1.65497 50.000 -0.0432 0.0000 - 1 react 1 -99 0 27 6.752 9.07753 51.000 -0.0333 0.0000 - 1 react 1 -99 0 28 6.7418 9.04685 52.000 -0.0234 0.0000 - 1 react 1 -99 0 29 6.73173 8.91536 53.000 -0.0136 0.0000 - 1 react 1 -99 0 30 6.72181 -1.62166 54.000 -0.0038 0.0000 - 1 react 1 -99 0 31 6.71125 8.83248 55.000 0.0000 -0.0060 - 1 react 1 -99 0 32 6.70039 8.7747 56.000 0.0000 -0.0157 - 1 react 1 -99 0 33 6.68965 8.71845 57.000 0.0000 -0.0254 - 1 react 1 -99 0 34 6.67903 8.66099 58.000 0.0000 -0.0350 - 1 react 1 -99 0 35 6.66853 8.60479 59.000 0.0000 -0.0446 - 1 react 1 -99 0 36 6.65815 8.54826 60.000 0.0000 -0.0542 - 1 react 1 -99 0 37 6.64789 8.4935 61.000 0.0000 -0.0638 - 1 react 1 -99 0 38 6.63774 8.43683 62.000 0.0000 -0.0733 - 1 react 1 -99 0 39 6.62771 8.38286 63.000 0.0000 -0.0828 + 1 react 1 -99 0 19 6.83878 9.56557 43.000 -0.1137 0.0000 + 1 react 1 -99 0 20 6.82743 9.50326 44.000 -0.1035 0.0000 + 1 react 1 -99 0 21 6.81623 9.44229 45.000 -0.0934 0.0000 + 1 react 1 -99 0 22 6.80517 9.38053 46.000 -0.0833 0.0000 + 1 react 1 -99 0 23 6.79425 9.31897 47.000 -0.0732 0.0000 + 1 react 1 -99 0 24 6.78347 9.21452 48.000 -0.0632 0.0000 + 1 react 1 -99 0 25 6.77284 9.19666 49.000 -0.0532 0.0000 + 1 react 1 -99 0 26 6.76235 -1.65493 50.000 -0.0432 0.0000 + 1 react 1 -99 0 27 6.752 -2.0958 51.000 -0.0333 0.0000 + 1 react 1 -99 0 28 6.7418 9.04692 52.000 -0.0234 0.0000 + 1 react 1 -99 0 29 6.73173 8.91531 53.000 -0.0136 0.0000 + 1 react 1 -99 0 30 6.72181 -1.62167 54.000 -0.0038 0.0000 + 1 react 1 -99 0 31 6.71125 8.8323 55.000 0.0000 -0.0060 + 1 react 1 -99 0 32 6.70039 8.80527 56.000 0.0000 -0.0157 + 1 react 1 -99 0 33 6.68965 8.74835 57.000 0.0000 -0.0254 + 1 react 1 -99 0 34 6.67903 8.66106 58.000 0.0000 -0.0350 + 1 react 1 -99 0 35 6.66853 8.60472 59.000 0.0000 -0.0446 + 1 react 1 -99 0 36 6.65815 8.54858 60.000 0.0000 -0.0542 + 1 react 1 -99 0 37 6.64789 8.49291 61.000 0.0000 -0.0638 + 1 react 1 -99 0 38 6.63774 8.4911 62.000 0.0000 -0.0733 + 1 react 1 -99 0 39 6.62771 8.38287 63.000 0.0000 -0.0828 1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922 - 1 react 1 -99 0 41 6.608 8.27289 65.000 0.0000 -0.1016 + 1 react 1 -99 0 41 6.608 8.27306 65.000 0.0000 -0.1016 1 react 1 -99 0 42 6.59833 8.21823 66.000 0.0000 -0.1110 1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204 - 1 react 1 -99 0 44 6.57931 8.10992 68.000 0.0000 -0.1297 - 1 react 1 -99 0 45 6.56998 8.05651 69.000 0.0000 -0.1390 + 1 react 1 -99 0 44 6.57931 8.11019 68.000 0.0000 -0.1297 + 1 react 1 -99 0 45 6.56998 8.0567 69.000 0.0000 -0.1390 1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483 - 1 react 1 -99 0 47 6.55165 7.94963 71.000 0.0000 -0.1575 - 1 react 1 -99 0 48 6.54265 7.92563 72.000 0.0000 -0.1667 - 1 react 1 -99 0 49 6.53376 7.87284 73.000 0.0000 -0.1758 - 1 react 1 -99 0 50 6.52499 7.79021 74.000 0.0000 -0.1850 - 1 react 1 -99 0 51 6.51633 7.73768 75.000 0.0000 -0.1941 + 1 react 1 -99 0 47 6.55165 7.94953 71.000 0.0000 -0.1575 + 1 react 1 -99 0 48 6.54265 7.92562 72.000 0.0000 -0.1667 + 1 react 1 -99 0 49 6.53376 7.8729 73.000 0.0000 -0.1758 + 1 react 1 -99 0 50 6.52499 7.79009 74.000 0.0000 -0.1850 + 1 react 1 -99 0 51 6.51633 7.73789 75.000 0.0000 -0.1941 diff --git a/phreeqc3-examples/ex20a.out b/phreeqc3-examples/ex20a.out index 629dc8c7..ce948b54 100644 --- a/phreeqc3-examples/ex20a.out +++ b/phreeqc3-examples/ex20a.out @@ -217,8 +217,8 @@ Calcite 2.54e-07 Isotope Ratio Ratio Input Units - R(D) 1.55760e-04 -1.3101e-11 permil - R(18O) 2.00520e-03 -3.9447e-07 permil + R(D) 1.55760e-04 -6.6613e-13 permil + R(18O) 2.00520e-03 -3.9446e-07 permil R(13C) 1.11802e-02 -0.00026756 permil R(D) H2O(l) 1.55760e-04 1.138e-05 permil R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil @@ -249,15 +249,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha D H2(aq)/H2O(l) 1 5.7732e-12 0 +Alpha D H2(aq)/H2O(l) 1 -2.2204e-12 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha D HCO3-/H2O(l) 1 2.2555e-09 0 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha D HCO3-/H2O(l) 1 2.2549e-09 0 +Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 18O CO3-2/H2O(l) 1 -1.5554e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5561e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha D CH4(aq)/H2O(l) 1 -3.7507e-09 0 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 +Alpha D CH4(aq)/H2O(l) 1 -3.7301e-09 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 @@ -284,7 +284,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Temperature (°C) = 25.00 Electrical balance (eq) = 1.667e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 64 + Iterations = 94 Total H = 1.109971e+02 Total O = 5.540110e+01 @@ -296,18 +296,18 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00 H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.777e-27 - CH4 2.775e-27 2.777e-27 -26.557 -26.556 0.000 (0) - CH3D 1.729e-30 1.730e-30 -29.762 -29.762 0.000 (0) +C(-4) 2.760e-27 + CH4 2.758e-27 2.759e-27 -26.559 -26.559 0.000 (0) + CH3D 1.718e-30 1.719e-30 -29.765 -29.765 0.000 (0) C(4) 1.984e-03 HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0) CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0) CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0) CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0) CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0) - HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) @@ -315,14 +315,14 @@ C(4) 1.984e-03 CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) - CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) + NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) - NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) Ca 3.098e-04 Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0) @@ -332,21 +332,21 @@ Ca 3.098e-04 Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) - CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) -D(0) 5.656e-19 - HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0) - D2 4.404e-23 4.406e-23 -22.356 -22.356 0.000 (0) +D(0) 5.647e-19 + HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0) + D2 4.397e-23 4.399e-23 -22.357 -22.357 0.000 (0) D(1) 1.734e-02 HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) -H(0) 3.632e-15 - H2 1.815e-15 1.816e-15 -14.741 -14.741 0.000 (0) - HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0) +H(0) 3.626e-15 + H2 1.812e-15 1.813e-15 -14.742 -14.742 0.000 (0) + HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0) Na 1.385e-03 Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) @@ -358,11 +358,11 @@ Na 1.385e-03 NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.901 -62.900 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0) -[13C](-4) 3.079e-29 - [13C]H4 3.077e-29 3.078e-29 -28.512 -28.512 0.000 (0) - [13C]H3D 1.917e-32 1.918e-32 -31.717 -31.717 0.000 (0) + O2 0.000e+00 0.000e+00 -62.899 -62.899 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) +[13C](-4) 3.059e-29 + [13C]H4 3.057e-29 3.059e-29 -28.515 -28.514 0.000 (0) + [13C]H3D 1.905e-32 1.906e-32 -31.720 -31.720 0.000 (0) [13C](4) 2.218e-05 H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) [13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0) @@ -370,20 +370,20 @@ O(0) 0.000e+00 CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0) Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) - H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) + H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0) Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0) D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0) [13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0) [13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) - CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) - CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) - H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) + CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) + CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) + H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) @@ -392,11 +392,11 @@ O(0) 0.000e+00 H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) - HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -68.296 -68.296 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -407,10 +407,10 @@ O(0) 0.000e+00 [13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2 [13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D [13C]H4(g) -25.65 -28.51 -2.86 [13C]H4 - [13C]HD3(g) -36.47 -39.93 -3.46 [13C]HD3 + [13C]HD3(g) -36.48 -39.94 -3.46 [13C]HD3 [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] - [18O]2(g) -66.01 -68.30 -2.29 [18O]2 + [18O]2(g) -66.00 -68.29 -2.29 [18O]2 C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -421,8 +421,8 @@ O(0) 0.000e+00 CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CD4(g) -38.93 -41.79 -2.86 CD4 - CH2D2(g) -30.53 -34.17 -3.64 CH2D2 - CH3D(g) -26.90 -30.36 -3.46 CH3D + CH2D2(g) -30.54 -34.17 -3.64 CH2D2 + CH3D(g) -26.90 -30.37 -3.46 CH3D CH4(g) -23.70 -26.56 -2.86 CH4 CHD3(g) -34.52 -37.98 -3.46 CHD3 CO2(g) -3.12 -4.59 -1.47 CO2 @@ -437,7 +437,7 @@ O(0) 0.000e+00 HD[18O](g) -7.75 -6.51 1.25 HD[18O] HDO(g) -5.05 -3.81 1.24 HDO O2(g) -60.01 -62.90 -2.89 O2 - O[18O](g) -62.71 -65.60 -2.89 O[18O] + O[18O](g) -62.70 -65.60 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex20b.out b/phreeqc3-examples/ex20b.out index 70043349..ac7b8d00 100644 --- a/phreeqc3-examples/ex20b.out +++ b/phreeqc3-examples/ex20b.out @@ -354,14 +354,14 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 3.6713e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.3067e-10 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 -----------------------------Solution composition------------------------------ @@ -376,14 +376,14 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance - pe = 0.247 Adjusted to redox equilibrium + pe = 0.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 1.495e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.003e-03 Total CO2 (mol/kg) = 3.912e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.367e-14 + Electrical balance (eq) = 3.883e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+02 @@ -397,44 +397,44 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 0.00 OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.506e-28 - CH4 9.506e-28 9.510e-28 -27.022 -27.022 0.000 (0) +C(-4) 1.584e-27 + CH4 1.584e-27 1.584e-27 -26.800 -26.800 0.000 (0) C(4) 3.912e-03 CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) - HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) Ca 5.014e-04 Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) -H(0) 8.541e-16 - H2 4.271e-16 4.272e-16 -15.370 -15.369 0.000 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +H(0) 9.704e-16 + H2 4.852e-16 4.854e-16 -15.314 -15.314 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.643 -61.643 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) -[13C](-4) 1.038e-29 - [13C]H4 1.038e-29 1.038e-29 -28.984 -28.984 0.000 (0) + O2 0.000e+00 0.000e+00 -61.754 -61.754 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.153 -64.153 0.000 (0) +[13C](-4) 1.729e-29 + [13C]H4 1.729e-29 1.729e-29 -28.762 -28.762 0.000 (0) [13C](4) 4.280e-05 [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) - H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) [13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0) Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0) @@ -442,52 +442,52 @@ O(0) 0.000e+00 CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) - H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) -[14C](-4) 9.824e-40 - [14C]H4 9.824e-40 9.828e-40 -39.008 -39.008 0.000 (0) + H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) +[14C](-4) 1.637e-39 + [14C]H4 1.637e-39 1.638e-39 -38.786 -38.786 0.000 (0) [14C](4) 4.061e-15 [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0) [14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0) CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0) - H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) [14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0) Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0) [14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0) CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) - CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) - H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) - HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -67.043 -67.043 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.153 -64.153 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -67.154 -67.154 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.12 -28.98 -2.86 [13C]H4 + [13C]H4(g) -25.90 -28.76 -2.86 [13C]H4 [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.15 -39.01 -2.86 [14C]H4 + [14C]H4(g) -35.93 -38.79 -2.86 [14C]H4 [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.75 -67.04 -2.29 [18O]2 + [18O]2(g) -64.86 -67.15 -2.29 [18O]2 C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] @@ -501,14 +501,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.16 -27.02 -2.86 CH4 + CH4(g) -23.94 -26.80 -2.86 CH4 CO2(g) -1.07 -2.54 -1.47 CO2 CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.22 -15.37 -3.15 H2 + H2(g) -12.16 -15.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.75 -61.64 -2.89 O2 - O[18O](g) -61.45 -64.34 -2.89 O[18O] + O2(g) -58.86 -61.75 -2.89 O2 + O[18O](g) -61.56 -64.45 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -617,10 +617,10 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.9496e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9261e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 -----------------------------Solution composition------------------------------ @@ -636,14 +636,14 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 0.081 Adjusted to redox equilibrium + pe = 0.013 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 2.006e-03 Total CO2 (mol/kg) = 4.408e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.501e-14 + Electrical balance (eq) = 3.897e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 5 Total H = 1.110126e+02 @@ -657,101 +657,101 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 0.00 OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.780e-29 - CH4 1.780e-29 1.781e-29 -28.750 -28.749 0.000 (0) +C(-4) 6.181e-29 + CH4 6.181e-29 6.185e-29 -28.209 -28.209 0.000 (0) C(4) 4.408e-03 CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) - HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0) HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) - HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) Ca 1.003e-03 Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0) -H(0) 3.309e-16 - H2 1.654e-16 1.656e-16 -15.781 -15.781 0.000 (0) +H(0) 4.517e-16 + H2 2.258e-16 2.260e-16 -15.646 -15.646 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.820 -60.820 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) -[13C](-4) 1.945e-31 - [13C]H4 1.945e-31 1.946e-31 -30.711 -30.711 0.000 (0) + O2 0.000e+00 0.000e+00 -61.090 -61.090 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.489 -63.489 0.000 (0) +[13C](-4) 6.753e-31 + [13C]H4 6.753e-31 6.758e-31 -30.170 -30.170 0.000 (0) [13C](4) 4.835e-05 [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) [13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0) H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) - H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) [13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0) CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) [13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0) - H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) + H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -40.789 -40.788 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -40.248 -40.248 0.000 (0) [14C](4) 4.061e-15 [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0) [14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0) - H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0) [14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0) - CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) [14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0) - H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) - HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -66.220 -66.220 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.489 -63.489 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.490 -66.490 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -27.85 -30.71 -2.86 [13C]H4 + [13C]H4(g) -27.31 -30.17 -2.86 [13C]H4 [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -37.93 -40.79 -2.86 [14C]H4 + [14C]H4(g) -37.39 -40.25 -2.86 [14C]H4 [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -63.93 -66.22 -2.29 [18O]2 + [18O]2(g) -64.20 -66.49 -2.29 [18O]2 C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] @@ -765,14 +765,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -25.89 -28.75 -2.86 CH4 + CH4(g) -25.35 -28.21 -2.86 CH4 CO2(g) -1.15 -2.62 -1.47 CO2 CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -12.63 -15.78 -3.15 H2 + H2(g) -12.50 -15.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -57.93 -60.82 -2.89 O2 - O[18O](g) -60.63 -63.52 -2.89 O[18O] + O2(g) -58.20 -61.09 -2.89 O2 + O[18O](g) -60.90 -63.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -876,12 +876,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.9934e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8096e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -898,14 +898,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = 11.499 Adjusted to redox equilibrium + pe = 11.498 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 4.428e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 3.009e-03 Total CO2 (mol/kg) = 4.904e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.766e-13 + Electrical balance (eq) = 5.037e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 17 Total H = 1.110126e+02 @@ -920,22 +920,22 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.333 -122.333 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.330 -122.330 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0) Ca 1.504e-03 @@ -944,62 +944,62 @@ Ca 1.504e-03 CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) -H(0) 1.407e-39 - H2 7.037e-40 7.044e-40 -39.153 -39.152 0.000 (0) -O(0) 1.679e-14 - O2 8.360e-15 8.369e-15 -14.078 -14.077 0.000 (0) - O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) +H(0) 1.410e-39 + H2 7.048e-40 7.055e-40 -39.152 -39.152 0.000 (0) +O(0) 1.673e-14 + O2 8.334e-15 8.342e-15 -14.079 -14.079 0.000 (0) + O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.294 -124.294 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.292 -124.291 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) [13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0) H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) - H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) [13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0) - CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.420 -134.419 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.417 -134.416 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0) [14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0) - H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0) [14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0) CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) - CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) - H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) [14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) - HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 3.343e-17 - O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) - [18O]2 3.328e-20 3.331e-20 -19.478 -19.477 0.000 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) +[18O](0) 3.332e-17 + O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) + [18O]2 3.318e-20 3.321e-20 -19.479 -19.479 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -1033,7 +1033,7 @@ O(0) 1.679e-14 H2(g) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.18 -14.08 -2.89 O2 + O2(g) -11.19 -14.08 -2.89 O2 O[18O](g) -13.89 -16.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1138,12 +1138,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2771e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.0204e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8202e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -1160,14 +1160,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = 11.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 5.871e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.012e-03 Total CO2 (mol/kg) = 5.400e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -1182,22 +1182,22 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.370 -122.369 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.123 -122.122 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0) @@ -1208,30 +1208,30 @@ Ca 2.006e-03 CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) -H(0) 1.483e-39 - H2 7.415e-40 7.425e-40 -39.130 -39.129 0.001 (0) -O(0) 1.510e-14 - O2 7.521e-15 7.531e-15 -14.124 -14.123 0.001 (0) - O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) +H(0) 1.710e-39 + H2 8.549e-40 8.560e-40 -39.068 -39.068 0.001 (0) +O(0) 1.136e-14 + O2 5.658e-15 5.666e-15 -14.247 -14.247 0.001 (0) + O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.331 -124.330 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.084 -124.083 0.001 (0) [13C](4) 5.947e-05 H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) - H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) [13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) [13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0) + CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) - CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) @@ -1239,52 +1239,52 @@ O(0) 1.510e-14 [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.499 -134.499 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.252 -134.251 0.001 (0) [14C](4) 4.061e-15 H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0) - H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) [14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0) Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0) [14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0) CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0) [14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0) [14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) -[18O](0) 3.007e-17 - O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) - [18O]2 2.994e-20 2.998e-20 -19.524 -19.523 0.001 (0) +[18O](0) 2.262e-17 + O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) + [18O]2 2.252e-20 2.256e-20 -19.647 -19.647 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.47 -124.33 -2.86 [13C]H4 + [13C]H4(g) -121.22 -124.08 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -131.64 -134.50 -2.86 [14C]H4 + [14C]H4(g) -131.39 -134.25 -2.86 [14C]H4 [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -17.23 -19.52 -2.29 [18O]2 + [18O]2(g) -17.36 -19.65 -2.29 [18O]2 C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] @@ -1298,14 +1298,14 @@ O(0) 1.510e-14 CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -119.51 -122.37 -2.86 CH4 + CH4(g) -119.26 -122.12 -2.86 CH4 CO2(g) -1.38 -2.84 -1.47 CO2 CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -35.98 -39.13 -3.15 H2 + H2(g) -35.92 -39.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.23 -14.12 -2.89 O2 - O[18O](g) -13.93 -16.82 -2.89 O[18O] + O2(g) -11.35 -14.25 -2.89 O2 + O[18O](g) -14.05 -16.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1412,12 +1412,12 @@ Calcite 5.60e-05 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7115e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -1437,16 +1437,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.984 Adjusted to redox equilibrium + pe = 10.791 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 73 + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1459,24 +1459,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.385 -122.384 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.842 -120.842 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -1484,50 +1484,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.609e-39 - H2 8.044e-40 8.057e-40 -39.095 -39.094 0.001 (0) -O(0) 1.282e-14 - O2 6.385e-15 6.396e-15 -14.195 -14.194 0.001 (0) - O[18O] 2.548e-17 2.552e-17 -16.594 -16.593 0.001 (0) +H(0) 3.910e-39 + H2 1.955e-39 1.958e-39 -38.709 -38.708 0.001 (0) +O(0) 2.171e-15 + O2 1.081e-15 1.083e-15 -14.966 -14.965 0.001 (0) + O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.346 -124.345 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -122.803 -122.802 0.001 (0) [13C](4) 6.441e-05 H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) - H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0) [13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0) + CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) - CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0) - H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.553 -134.552 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.011 -133.010 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0) - H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0) [14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0) [14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0) CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) - CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0) H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) @@ -1536,29 +1536,29 @@ O(0) 1.282e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.553e-17 - O[18O] 2.548e-17 2.552e-17 -16.594 -16.593 0.001 (0) - [18O]2 2.542e-20 2.546e-20 -19.595 -19.594 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.323e-18 + O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) + [18O]2 4.304e-21 4.311e-21 -20.366 -20.365 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.48 -124.34 -2.86 [13C]H4 + [13C]H4(g) -119.94 -122.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -131.69 -134.55 -2.86 [14C]H4 + [14C]H4(g) -130.15 -133.01 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -17.30 -19.59 -2.29 [18O]2 + [18O]2(g) -18.08 -20.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -1572,14 +1572,14 @@ O(0) 1.282e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.52 -122.38 -2.86 CH4 + CH4(g) -117.98 -120.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.94 -39.09 -3.15 H2 + H2(g) -35.56 -38.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.30 -14.19 -2.89 O2 - O[18O](g) -14.00 -16.89 -2.89 O[18O] + O2(g) -12.07 -14.97 -2.89 O2 + O[18O](g) -14.77 -17.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1603,6 +1603,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 12. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -1664,7 +1670,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9969 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.9969 permil R(13C) CO2(aq) 1.09594e-02 -19.751 permil R(14C) CO2(aq) 6.25457e-13 53.19 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -1674,6 +1679,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9969 permil R(13C) CO3-2 1.10389e-02 -12.642 permil R(14C) CO3-2 6.34562e-13 53.964 pmc + R(13C) CH4(aq) 1.09594e-02 -19.751 permil + R(14C) CH4(aq) 6.25457e-13 53.19 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10766e-02 -9.2642 permil R(14C) Calcite 6.38911e-13 54.334 pmc @@ -1686,14 +1693,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2267e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7817e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7905e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7431e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -1711,16 +1719,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.946 Adjusted to redox equilibrium + pe = -1.455 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 71 + Iterations = 133 (234 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1732,14 +1740,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.078 -122.078 0.001 (0) +C(-4) 1.346e-23 + CH4 1.346e-23 1.348e-23 -22.871 -22.870 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -1748,9 +1756,9 @@ C(4) 5.841e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -1758,23 +1766,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.919e-39 - H2 9.597e-40 9.612e-40 -39.018 -39.017 0.001 (0) -O(0) 9.008e-15 - O2 4.486e-15 4.493e-15 -14.348 -14.347 0.001 (0) - O[18O] 1.790e-17 1.793e-17 -16.747 -16.746 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.039 -124.038 0.001 (0) +H(0) 1.216e-14 + H2 6.081e-15 6.091e-15 -14.216 -14.215 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.952 -63.951 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.351 -66.350 0.001 (0) +[13C](-4) 1.475e-25 + [13C]H4 1.475e-25 1.477e-25 -24.831 -24.831 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) - H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0) @@ -1783,56 +1791,56 @@ O(0) 9.008e-15 CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0) - H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.282 -134.281 0.001 (0) +[14C](-4) 8.417e-36 + [14C]H4 8.417e-36 8.431e-36 -35.075 -35.074 0.001 (0) [14C](4) 3.706e-15 H[14C]O3- 2.994e-15 2.739e-15 -14.524 -14.562 -0.039 (0) [14C]O2 6.229e-16 6.239e-16 -15.206 -15.205 0.001 (0) CaH[14C]O3+ 6.321e-17 5.799e-17 -16.199 -16.237 -0.037 (0) - H[14C]O2[18O]- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) H[14C][18O]O2- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + H[14C]O2[18O]- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) Ca[14C]O3 3.465e-18 3.471e-18 -17.460 -17.460 0.001 (0) [14C]O[18O] 2.590e-18 2.594e-18 -17.587 -17.586 0.001 (0) [14C]O3-2 1.778e-18 1.245e-18 -17.750 -17.905 -0.155 (0) CaH[14C]O2[18O]+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) - CaH[14C]O[18O]O+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) CaH[14C][18O]O2+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) + CaH[14C]O[18O]O+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) Ca[14C]O2[18O] 2.074e-20 2.078e-20 -19.683 -19.682 0.001 (0) - H[14C]O[18O]2- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]2O- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]O[18O]- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) + H[14C]O[18O]2- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) [14C]O2[18O]-2 1.064e-20 7.454e-21 -19.973 -20.128 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.794e-17 - O[18O] 1.790e-17 1.793e-17 -16.747 -16.746 0.001 (0) - [18O]2 1.786e-20 1.789e-20 -19.748 -19.747 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.351 -66.350 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.352 -69.351 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.18 -124.04 -2.86 [13C]H4 + [13C]H4(g) -21.97 -24.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -131.42 -134.28 -2.86 [14C]H4 + [14C]H4(g) -32.21 -35.07 -2.86 [14C]H4 [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -17.46 -19.75 -2.29 [18O]2 + [18O]2(g) -67.06 -69.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -1846,14 +1854,14 @@ O(0) 9.008e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.22 -122.08 -2.86 CH4 + CH4(g) -20.01 -22.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.87 -39.02 -3.15 H2 + H2(g) -11.07 -14.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.46 -14.35 -2.89 O2 - O[18O](g) -14.16 -17.05 -2.89 O[18O] + O2(g) -61.06 -63.95 -2.89 O2 + O[18O](g) -63.76 -66.65 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1968,14 +1976,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.2157e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6691e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.542e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -1993,16 +2001,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.710 Adjusted to redox equilibrium + pe = -1.627 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 66 (167 overall) + Iterations = 79 (180 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2014,25 +2022,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.477e-21 - CH4 1.477e-21 1.480e-21 -20.831 -20.830 0.001 (0) +C(-4) 3.178e-22 + CH4 3.178e-22 3.183e-22 -21.498 -21.497 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2040,81 +2048,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.936e-14 - H2 1.968e-14 1.971e-14 -13.706 -13.705 0.001 (0) +H(0) 2.681e-14 + H2 1.340e-14 1.343e-14 -13.873 -13.872 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.972 -64.971 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.371 -67.370 0.001 (0) -[13C](-4) 1.620e-23 - [13C]H4 1.620e-23 1.623e-23 -22.790 -22.790 0.001 (0) + O2 0.000e+00 0.000e+00 -64.638 -64.638 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.037 -67.037 0.001 (0) +[13C](-4) 3.486e-24 + [13C]H4 3.486e-24 3.491e-24 -23.458 -23.457 0.001 (0) [13C](4) 6.453e-05 H[13C]O3- 5.205e-05 4.762e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) [13C]O[18O] 4.543e-08 4.550e-08 -7.343 -7.342 0.001 (0) [13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0) - CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.612e-10 3.618e-10 -9.442 -9.442 0.001 (0) - H[13C]O[18O]2- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) -[14C](-4) 8.511e-34 - [14C]H4 8.511e-34 8.525e-34 -33.070 -33.069 0.001 (0) +[14C](-4) 1.831e-34 + [14C]H4 1.831e-34 1.834e-34 -33.737 -33.737 0.001 (0) [14C](4) 3.414e-15 H[14C]O3- 2.758e-15 2.523e-15 -14.559 -14.598 -0.039 (0) [14C]O2 5.738e-16 5.748e-16 -15.241 -15.241 0.001 (0) CaH[14C]O3+ 5.823e-17 5.342e-17 -16.235 -16.272 -0.037 (0) - H[14C]O2[18O]- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) - H[14C]O[18O]O- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) H[14C][18O]O2- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + H[14C]O[18O]O- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + H[14C]O2[18O]- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) Ca[14C]O3 3.192e-18 3.198e-18 -17.496 -17.495 0.001 (0) [14C]O[18O] 2.386e-18 2.390e-18 -17.622 -17.622 0.001 (0) [14C]O3-2 1.638e-18 1.147e-18 -17.786 -17.940 -0.155 (0) CaH[14C]O2[18O]+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) - CaH[14C]O[18O]O+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) CaH[14C][18O]O2+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) + CaH[14C]O[18O]O+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) Ca[14C]O2[18O] 1.911e-20 1.914e-20 -19.719 -19.718 0.001 (0) + H[14C][18O]O[18O]- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) H[14C]O[18O]2- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) H[14C][18O]2O- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) - H[14C][18O]O[18O]- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) [14C]O2[18O]-2 9.802e-21 6.867e-21 -20.009 -20.163 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.371 -67.370 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.372 -70.371 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.037 -67.037 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.038 -70.038 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.93 -22.79 -2.86 [13C]H4 + [13C]H4(g) -20.60 -23.46 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -30.21 -33.07 -2.86 [14C]H4 + [14C]H4(g) -30.88 -33.74 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -68.08 -70.37 -2.29 [18O]2 + [18O]2(g) -67.75 -70.04 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2128,14 +2136,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.97 -20.83 -2.86 CH4 + CH4(g) -18.64 -21.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.56 -13.71 -3.15 H2 + H2(g) -10.72 -13.87 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.08 -64.97 -2.89 O2 - O[18O](g) -64.78 -67.67 -2.89 O[18O] + O2(g) -61.75 -64.64 -2.89 O2 + O[18O](g) -64.45 -67.34 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2159,12 +2167,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 14. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -2250,14 +2252,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6441e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7215e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2275,16 +2277,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.918 Adjusted to redox equilibrium + pe = -1.851 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 176 (277 overall) + Iterations = 80 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2296,15 +2298,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.803e-20 - CH4 6.803e-20 6.814e-20 -19.167 -19.167 0.001 (0) +C(-4) 1.988e-20 + CH4 1.988e-20 1.991e-20 -19.702 -19.701 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -2312,9 +2314,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2322,50 +2324,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.025e-13 - H2 5.127e-14 5.136e-14 -13.290 -13.289 0.001 (0) +H(0) 7.540e-14 + H2 3.770e-14 3.776e-14 -13.424 -13.423 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.804 -65.803 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.203 -68.202 0.001 (0) -[13C](-4) 7.468e-22 - [13C]H4 7.468e-22 7.481e-22 -21.127 -21.126 0.001 (0) + O2 0.000e+00 0.000e+00 -65.537 -65.536 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.936 -67.935 0.001 (0) +[13C](-4) 2.182e-22 + [13C]H4 2.182e-22 2.186e-22 -21.661 -21.660 0.001 (0) [13C](4) 6.458e-05 H[13C]O3- 5.209e-05 4.766e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.546e-08 4.554e-08 -7.342 -7.342 0.001 (0) [13C]O3-2 3.098e-08 2.170e-08 -7.509 -7.664 -0.155 (0) + CaH[13C][18O]O2+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.615e-10 3.620e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 3.611e-32 - [14C]H4 3.611e-32 3.617e-32 -31.442 -31.442 0.001 (0) +[14C](-4) 1.055e-32 + [14C]H4 1.055e-32 1.057e-32 -31.977 -31.976 0.001 (0) [14C](4) 3.145e-15 H[14C]O3- 2.541e-15 2.324e-15 -14.595 -14.634 -0.039 (0) [14C]O2 5.286e-16 5.295e-16 -15.277 -15.276 0.001 (0) CaH[14C]O3+ 5.365e-17 4.921e-17 -16.270 -16.308 -0.037 (0) - H[14C]O2[18O]- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) - H[14C]O[18O]O- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) H[14C][18O]O2- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + H[14C]O[18O]O- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + H[14C]O2[18O]- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) Ca[14C]O3 2.941e-18 2.946e-18 -17.532 -17.531 0.001 (0) [14C]O[18O] 2.198e-18 2.202e-18 -17.658 -17.657 0.001 (0) [14C]O3-2 1.509e-18 1.057e-18 -17.821 -17.976 -0.155 (0) CaH[14C]O2[18O]+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) - CaH[14C]O[18O]O+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) CaH[14C][18O]O2+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) + CaH[14C]O[18O]O+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) Ca[14C]O2[18O] 1.760e-20 1.763e-20 -19.754 -19.754 0.001 (0) H[14C]O[18O]2- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) H[14C][18O]2O- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) @@ -2374,29 +2376,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.203 -68.202 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.204 -71.203 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.936 -67.935 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.937 -70.936 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.27 -21.13 -2.86 [13C]H4 + [13C]H4(g) -18.80 -21.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 + [14C]H4(g) -29.12 -31.98 -2.86 [14C]H4 [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] - [18O]2(g) -68.91 -71.20 -2.29 [18O]2 + [18O]2(g) -68.65 -70.94 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2410,14 +2412,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.31 -19.17 -2.86 CH4 + CH4(g) -16.84 -19.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.14 -13.29 -3.15 H2 + H2(g) -10.27 -13.42 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.91 -65.80 -2.89 O2 - O[18O](g) -65.61 -68.50 -2.89 O[18O] + O2(g) -62.64 -65.54 -2.89 O2 + O[18O](g) -65.34 -68.24 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2526,14 +2528,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6854e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.8866e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2551,16 +2553,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.984 Adjusted to redox equilibrium + pe = -1.832 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.829e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 47 + Iterations = 58 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2572,25 +2574,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.274e-19 - CH4 2.274e-19 2.277e-19 -18.643 -18.643 0.001 (0) +C(-4) 1.391e-20 + CH4 1.391e-20 1.393e-20 -19.857 -19.856 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2598,23 +2600,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.387e-13 - H2 6.933e-14 6.944e-14 -13.159 -13.158 0.001 (0) +H(0) 6.896e-14 + H2 3.448e-14 3.453e-14 -13.462 -13.462 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.066 -66.065 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.465 -68.464 0.001 (0) -[13C](-4) 2.498e-21 - [13C]H4 2.498e-21 2.502e-21 -20.602 -20.602 0.001 (0) + O2 0.000e+00 0.000e+00 -65.459 -65.458 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.858 -67.857 0.001 (0) +[13C](-4) 1.528e-22 + [13C]H4 1.528e-22 1.531e-22 -21.816 -21.815 0.001 (0) [13C](4) 6.463e-05 H[13C]O3- 5.213e-05 4.769e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) H[13C]O[18O]O- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.550e-08 4.557e-08 -7.342 -7.341 0.001 (0) @@ -2623,56 +2625,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.617e-10 3.623e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 1.112e-31 - [14C]H4 1.112e-31 1.114e-31 -30.954 -30.953 0.001 (0) +[14C](-4) 6.801e-33 + [14C]H4 6.801e-33 6.812e-33 -32.167 -32.167 0.001 (0) [14C](4) 2.897e-15 H[14C]O3- 2.340e-15 2.141e-15 -14.631 -14.669 -0.039 (0) [14C]O2 4.870e-16 4.878e-16 -15.312 -15.312 0.001 (0) CaH[14C]O3+ 4.942e-17 4.534e-17 -16.306 -16.344 -0.037 (0) - H[14C]O2[18O]- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) - H[14C]O[18O]O- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) H[14C][18O]O2- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + H[14C]O[18O]O- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + H[14C]O2[18O]- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) Ca[14C]O3 2.709e-18 2.714e-18 -17.567 -17.566 0.001 (0) [14C]O[18O] 2.025e-18 2.028e-18 -17.694 -17.693 0.001 (0) [14C]O3-2 1.390e-18 9.736e-19 -17.857 -18.012 -0.155 (0) CaH[14C]O2[18O]+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) - CaH[14C]O[18O]O+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) CaH[14C][18O]O2+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) + CaH[14C]O[18O]O+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) Ca[14C]O2[18O] 1.622e-20 1.624e-20 -19.790 -19.789 0.001 (0) - H[14C]O[18O]2- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) H[14C][18O]2O- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) H[14C][18O]O[18O]- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) + H[14C]O[18O]2- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) [14C]O2[18O]-2 8.319e-21 5.828e-21 -20.080 -20.234 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.465 -68.464 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.466 -71.465 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.858 -67.857 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.859 -70.858 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.74 -20.60 -2.86 [13C]H4 + [13C]H4(g) -18.96 -21.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -28.09 -30.95 -2.86 [14C]H4 + [14C]H4(g) -29.31 -32.17 -2.86 [14C]H4 [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] - [18O]2(g) -69.17 -71.47 -2.29 [18O]2 + [18O]2(g) -68.57 -70.86 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2686,14 +2688,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.78 -18.64 -2.86 CH4 + CH4(g) -17.00 -19.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.01 -13.16 -3.15 H2 + H2(g) -10.31 -13.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.17 -66.06 -2.89 O2 - O[18O](g) -65.87 -68.77 -2.89 O[18O] + O2(g) -62.57 -65.46 -2.89 O2 + O[18O](g) -65.27 -68.16 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2802,14 +2804,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6473e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7835e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2827,16 +2829,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.979 Adjusted to redox equilibrium + pe = -1.890 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 + Iterations = 53 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2848,15 +2850,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.099e-19 - CH4 2.099e-19 2.102e-19 -18.678 -18.677 0.001 (0) +C(-4) 4.094e-20 + CH4 4.094e-20 4.101e-20 -19.388 -19.387 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -2864,9 +2866,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2874,81 +2876,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.359e-13 - H2 6.796e-14 6.807e-14 -13.168 -13.167 0.001 (0) +H(0) 9.032e-14 + H2 4.516e-14 4.524e-14 -13.345 -13.345 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.048 -66.048 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.447 -68.447 0.001 (0) -[13C](-4) 2.308e-21 - [13C]H4 2.308e-21 2.312e-21 -20.637 -20.636 0.001 (0) + O2 0.000e+00 0.000e+00 -65.693 -65.693 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.092 -68.092 0.001 (0) +[13C](-4) 4.501e-22 + [13C]H4 4.501e-22 4.509e-22 -21.347 -21.346 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.217e-05 4.772e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0) - H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 9.456e-32 - [14C]H4 9.456e-32 9.471e-32 -31.024 -31.024 0.001 (0) +[14C](-4) 1.844e-32 + [14C]H4 1.844e-32 1.847e-32 -31.734 -31.733 0.001 (0) [14C](4) 2.669e-15 H[14C]O3- 2.156e-15 1.972e-15 -14.666 -14.705 -0.039 (0) [14C]O2 4.486e-16 4.494e-16 -15.348 -15.347 0.001 (0) CaH[14C]O3+ 4.553e-17 4.176e-17 -16.342 -16.379 -0.037 (0) - H[14C]O2[18O]- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) H[14C][18O]O2- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + H[14C]O2[18O]- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) Ca[14C]O3 2.496e-18 2.500e-18 -17.603 -17.602 0.001 (0) [14C]O[18O] 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0) [14C]O3-2 1.280e-18 8.969e-19 -17.893 -18.047 -0.155 (0) CaH[14C]O2[18O]+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) CaH[14C][18O]O2+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) Ca[14C]O2[18O] 1.494e-20 1.496e-20 -19.826 -19.825 0.001 (0) + H[14C][18O]O[18O]- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) H[14C]O[18O]2- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) H[14C][18O]2O- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) - H[14C][18O]O[18O]- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) [14C]O2[18O]-2 7.664e-21 5.369e-21 -20.116 -20.270 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.447 -68.447 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.448 -71.448 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.092 -68.092 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.093 -71.093 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.78 -20.64 -2.86 [13C]H4 + [13C]H4(g) -18.49 -21.35 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -28.16 -31.02 -2.86 [14C]H4 + [14C]H4(g) -28.87 -31.73 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -69.16 -71.45 -2.29 [18O]2 + [18O]2(g) -68.80 -71.09 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2962,14 +2964,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.82 -18.68 -2.86 CH4 + CH4(g) -16.53 -19.39 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.02 -13.17 -3.15 H2 + H2(g) -10.19 -13.34 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.16 -66.05 -2.89 O2 - O[18O](g) -65.86 -68.75 -2.89 O[18O] + O2(g) -62.80 -65.69 -2.89 O2 + O[18O](g) -65.50 -68.39 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3078,14 +3080,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7083e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7113e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.5099e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.3434e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3103,16 +3105,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.882 Adjusted to redox equilibrium + pe = -1.781 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 56 + Iterations = 86 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3124,25 +3126,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.521e-20 - CH4 3.521e-20 3.527e-20 -19.453 -19.453 0.001 (0) +C(-4) 5.433e-21 + CH4 5.433e-21 5.442e-21 -20.265 -20.264 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3150,50 +3152,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.698e-14 - H2 4.349e-14 4.356e-14 -13.362 -13.361 0.001 (0) +H(0) 5.451e-14 + H2 2.726e-14 2.730e-14 -13.565 -13.564 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.661 -65.660 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.060 -68.059 0.001 (0) -[13C](-4) 3.874e-22 - [13C]H4 3.874e-22 3.881e-22 -21.412 -21.411 0.001 (0) + O2 0.000e+00 0.000e+00 -65.255 -65.254 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.654 -67.653 0.001 (0) +[13C](-4) 5.977e-23 + [13C]H4 5.977e-23 5.987e-23 -22.224 -22.223 0.001 (0) [13C](4) 6.471e-05 H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.097e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.556e-08 4.563e-08 -7.341 -7.341 0.001 (0) [13C]O3-2 3.104e-08 2.175e-08 -7.508 -7.663 -0.155 (0) + CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.622e-10 3.628e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 1.461e-32 - [14C]H4 1.461e-32 1.464e-32 -31.835 -31.835 0.001 (0) +[14C](-4) 2.255e-33 + [14C]H4 2.255e-33 2.258e-33 -32.647 -32.646 0.001 (0) [14C](4) 2.459e-15 H[14C]O3- 1.986e-15 1.817e-15 -14.702 -14.741 -0.039 (0) [14C]O2 4.133e-16 4.140e-16 -15.384 -15.383 0.001 (0) CaH[14C]O3+ 4.194e-17 3.847e-17 -16.377 -16.415 -0.037 (0) - H[14C]O2[18O]- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) - H[14C]O[18O]O- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) H[14C][18O]O2- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + H[14C]O[18O]O- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + H[14C]O2[18O]- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) Ca[14C]O3 2.299e-18 2.303e-18 -17.638 -17.638 0.001 (0) [14C]O[18O] 1.719e-18 1.721e-18 -17.765 -17.764 0.001 (0) [14C]O3-2 1.179e-18 8.263e-19 -17.928 -18.083 -0.155 (0) CaH[14C]O2[18O]+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) - CaH[14C]O[18O]O+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) CaH[14C][18O]O2+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) + CaH[14C]O[18O]O+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) Ca[14C]O2[18O] 1.376e-20 1.379e-20 -19.861 -19.861 0.001 (0) H[14C]O[18O]2- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) H[14C][18O]2O- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) @@ -3202,29 +3204,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.060 -68.059 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.061 -71.060 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.654 -67.653 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.655 -70.654 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 + [13C]H4(g) -19.36 -22.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.97 -31.83 -2.86 [14C]H4 + [14C]H4(g) -29.79 -32.65 -2.86 [14C]H4 [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.06 -2.29 [18O]2 + [18O]2(g) -68.36 -70.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -3238,14 +3240,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.59 -19.45 -2.86 CH4 + CH4(g) -17.40 -20.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.21 -13.36 -3.15 H2 + H2(g) -10.41 -13.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.77 -65.66 -2.89 O2 - O[18O](g) -65.47 -68.36 -2.89 O[18O] + O2(g) -62.36 -65.25 -2.89 O2 + O[18O](g) -65.06 -67.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3269,6 +3271,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 18. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3354,14 +3362,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5409e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6107e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.992e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.843e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3379,16 +3387,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.901 Adjusted to redox equilibrium + pe = -1.754 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 99 (200 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3400,14 +3408,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.008e-20 - CH4 5.008e-20 5.016e-20 -19.300 -19.300 0.001 (0) +C(-4) 3.311e-21 + CH4 3.311e-21 3.316e-21 -20.480 -20.479 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -3416,9 +3424,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3426,23 +3434,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.499e-14 - H2 4.749e-14 4.757e-14 -13.323 -13.323 0.001 (0) +H(0) 4.817e-14 + H2 2.408e-14 2.412e-14 -13.618 -13.618 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.737 -65.736 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.136 -68.135 0.001 (0) -[13C](-4) 5.513e-22 - [13C]H4 5.513e-22 5.522e-22 -21.259 -21.258 0.001 (0) + O2 0.000e+00 0.000e+00 -65.147 -65.147 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.546 -67.546 0.001 (0) +[13C](-4) 3.644e-23 + [13C]H4 3.644e-23 3.650e-23 -22.438 -22.438 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.559e-08 4.566e-08 -7.341 -7.340 0.001 (0) @@ -3451,56 +3459,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) -[14C](-4) 1.915e-32 - [14C]H4 1.915e-32 1.918e-32 -31.718 -31.717 0.001 (0) +[14C](-4) 1.266e-33 + [14C]H4 1.266e-33 1.268e-33 -32.898 -32.897 0.001 (0) [14C](4) 2.265e-15 H[14C]O3- 1.830e-15 1.674e-15 -14.738 -14.776 -0.039 (0) [14C]O2 3.807e-16 3.814e-16 -15.419 -15.419 0.001 (0) CaH[14C]O3+ 3.864e-17 3.544e-17 -16.413 -16.450 -0.037 (0) - H[14C]O2[18O]- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) - H[14C]O[18O]O- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) H[14C][18O]O2- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + H[14C]O[18O]O- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + H[14C]O2[18O]- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) Ca[14C]O3 2.118e-18 2.122e-18 -17.674 -17.673 0.001 (0) [14C]O[18O] 1.583e-18 1.586e-18 -17.800 -17.800 0.001 (0) [14C]O3-2 1.087e-18 7.612e-19 -17.964 -18.118 -0.155 (0) CaH[14C]O2[18O]+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) - CaH[14C]O[18O]O+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) CaH[14C][18O]O2+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) + CaH[14C]O[18O]O+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) Ca[14C]O2[18O] 1.268e-20 1.270e-20 -19.897 -19.896 0.001 (0) - H[14C]O[18O]2- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) H[14C][18O]2O- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) H[14C][18O]O[18O]- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) + H[14C]O[18O]2- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) [14C]O2[18O]-2 6.504e-21 4.556e-21 -20.187 -20.341 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.136 -68.135 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.137 -71.137 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.546 -67.546 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.547 -70.547 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.40 -21.26 -2.86 [13C]H4 + [13C]H4(g) -19.58 -22.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -28.86 -31.72 -2.86 [14C]H4 + [14C]H4(g) -30.04 -32.90 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -68.85 -71.14 -2.29 [18O]2 + [18O]2(g) -68.26 -70.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3514,14 +3522,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.44 -19.30 -2.86 CH4 + CH4(g) -17.62 -20.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.17 -13.32 -3.15 H2 + H2(g) -10.47 -13.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.84 -65.74 -2.89 O2 - O[18O](g) -65.54 -68.44 -2.89 O[18O] + O2(g) -62.25 -65.15 -2.89 O2 + O[18O](g) -64.95 -67.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3545,6 +3553,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 19. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3630,14 +3644,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6324e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7043e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.6629e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3655,16 +3669,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.911 Adjusted to redox equilibrium + pe = -1.824 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 97 + Iterations = 98 (199 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3676,25 +3690,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.028e-20 - CH4 6.028e-20 6.038e-20 -19.220 -19.219 0.001 (0) +C(-4) 1.204e-20 + CH4 1.204e-20 1.206e-20 -19.919 -19.919 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3702,81 +3716,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.950e-14 - H2 4.975e-14 4.983e-14 -13.303 -13.303 0.001 (0) +H(0) 6.651e-14 + H2 3.326e-14 3.331e-14 -13.478 -13.477 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.777 -65.777 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.176 -68.176 0.001 (0) -[13C](-4) 6.640e-22 - [13C]H4 6.640e-22 6.651e-22 -21.178 -21.177 0.001 (0) + O2 0.000e+00 0.000e+00 -65.428 -65.427 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.827 -67.826 0.001 (0) +[13C](-4) 1.326e-22 + [13C]H4 1.326e-22 1.328e-22 -21.878 -21.877 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.561e-08 4.568e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 2.123e-32 - [14C]H4 2.123e-32 2.127e-32 -31.673 -31.672 0.001 (0) +[14C](-4) 4.239e-33 + [14C]H4 4.239e-33 4.246e-33 -32.373 -32.372 0.001 (0) [14C](4) 2.087e-15 H[14C]O3- 1.686e-15 1.542e-15 -14.773 -14.812 -0.039 (0) [14C]O2 3.507e-16 3.513e-16 -15.455 -15.454 0.001 (0) CaH[14C]O3+ 3.559e-17 3.265e-17 -16.449 -16.486 -0.037 (0) - H[14C]O2[18O]- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) - H[14C]O[18O]O- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) H[14C][18O]O2- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + H[14C]O[18O]O- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + H[14C]O2[18O]- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) Ca[14C]O3 1.951e-18 1.955e-18 -17.710 -17.709 0.001 (0) [14C]O[18O] 1.458e-18 1.461e-18 -17.836 -17.835 0.001 (0) [14C]O3-2 1.001e-18 7.012e-19 -18.000 -18.154 -0.155 (0) CaH[14C]O2[18O]+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) - CaH[14C]O[18O]O+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) CaH[14C][18O]O2+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) + CaH[14C]O[18O]O+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) Ca[14C]O2[18O] 1.168e-20 1.170e-20 -19.933 -19.932 0.001 (0) + H[14C][18O]O[18O]- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) H[14C]O[18O]2- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) H[14C][18O]2O- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) - H[14C][18O]O[18O]- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) [14C]O2[18O]-2 5.991e-21 4.197e-21 -20.222 -20.377 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.176 -68.176 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.177 -71.177 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.827 -67.826 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.828 -70.827 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.32 -21.18 -2.86 [13C]H4 + [13C]H4(g) -19.02 -21.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.81 -31.67 -2.86 [14C]H4 + [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] - [18O]2(g) -68.89 -71.18 -2.29 [18O]2 + [18O]2(g) -68.54 -70.83 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3790,14 +3804,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.36 -19.22 -2.86 CH4 + CH4(g) -17.06 -19.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.15 -13.30 -3.15 H2 + H2(g) -10.33 -13.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.88 -65.78 -2.89 O2 - O[18O](g) -65.58 -68.48 -2.89 O[18O] + O2(g) -62.53 -65.43 -2.89 O2 + O[18O](g) -65.23 -68.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3912,14 +3926,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7133e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.65e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.8541e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3937,16 +3951,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.943 Adjusted to redox equilibrium + pe = -1.903 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 93 (194 overall) + Iterations = 104 (205 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3958,15 +3972,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.074e-19 - CH4 1.074e-19 1.076e-19 -18.969 -18.968 0.001 (0) +C(-4) 5.185e-20 + CH4 5.185e-20 5.194e-20 -19.285 -19.285 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -3974,9 +3988,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3984,50 +3998,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.149e-13 - H2 5.747e-14 5.757e-14 -13.241 -13.240 0.001 (0) +H(0) 9.582e-14 + H2 4.791e-14 4.799e-14 -13.320 -13.319 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.903 -65.902 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.302 -68.301 0.001 (0) -[13C](-4) 1.183e-21 - [13C]H4 1.183e-21 1.185e-21 -20.927 -20.926 0.001 (0) + O2 0.000e+00 0.000e+00 -65.745 -65.744 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.144 -68.143 0.001 (0) +[13C](-4) 5.714e-22 + [13C]H4 5.714e-22 5.723e-22 -21.243 -21.242 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0) - H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 3.485e-32 - [14C]H4 3.485e-32 3.490e-32 -31.458 -31.457 0.001 (0) +[14C](-4) 1.682e-32 + [14C]H4 1.682e-32 1.685e-32 -31.774 -31.773 0.001 (0) [14C](4) 1.922e-15 H[14C]O3- 1.553e-15 1.421e-15 -14.809 -14.848 -0.039 (0) [14C]O2 3.231e-16 3.236e-16 -15.491 -15.490 0.001 (0) CaH[14C]O3+ 3.279e-17 3.008e-17 -16.484 -16.522 -0.037 (0) - H[14C]O2[18O]- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) - H[14C]O[18O]O- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) H[14C][18O]O2- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + H[14C]O[18O]O- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + H[14C]O2[18O]- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) Ca[14C]O3 1.798e-18 1.801e-18 -17.745 -17.745 0.001 (0) [14C]O[18O] 1.344e-18 1.346e-18 -17.872 -17.871 0.001 (0) [14C]O3-2 9.221e-19 6.460e-19 -18.035 -18.190 -0.155 (0) CaH[14C]O2[18O]+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) - CaH[14C]O[18O]O+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) CaH[14C][18O]O2+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) + CaH[14C]O[18O]O+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) Ca[14C]O2[18O] 1.076e-20 1.078e-20 -19.968 -19.967 0.001 (0) H[14C]O[18O]2- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) H[14C][18O]2O- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) @@ -4036,29 +4050,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.302 -68.301 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.303 -71.302 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.144 -68.143 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.145 -71.144 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.07 -20.93 -2.86 [13C]H4 + [13C]H4(g) -18.38 -21.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -28.60 -31.46 -2.86 [14C]H4 + [14C]H4(g) -28.91 -31.77 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -69.01 -71.30 -2.29 [18O]2 + [18O]2(g) -68.85 -71.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4072,14 +4086,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.11 -18.97 -2.86 CH4 + CH4(g) -16.42 -19.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.09 -13.24 -3.15 H2 + H2(g) -10.17 -13.32 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.01 -65.90 -2.89 O2 - O[18O](g) -65.71 -68.60 -2.89 O[18O] + O2(g) -62.85 -65.74 -2.89 O2 + O[18O](g) -65.55 -68.44 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4103,6 +4117,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 21. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -4188,14 +4208,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.567e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4213,16 +4233,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.923 Adjusted to redox equilibrium + pe = -1.728 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.844e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 44 + Iterations = 132 (233 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4234,25 +4254,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.443e-20 - CH4 7.443e-20 7.455e-20 -19.128 -19.128 0.001 (0) +C(-4) 2.058e-21 + CH4 2.058e-21 2.062e-21 -20.687 -20.686 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -4260,23 +4280,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.049e-13 - H2 5.244e-14 5.253e-14 -13.280 -13.280 0.001 (0) +H(0) 4.277e-14 + H2 2.138e-14 2.142e-14 -13.670 -13.669 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.823 -65.823 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.222 -68.222 0.001 (0) -[13C](-4) 8.206e-22 - [13C]H4 8.206e-22 8.219e-22 -21.086 -21.085 0.001 (0) + O2 0.000e+00 0.000e+00 -65.044 -65.043 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.443 -67.442 0.001 (0) +[13C](-4) 2.269e-23 + [13C]H4 2.269e-23 2.273e-23 -22.644 -22.643 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0) @@ -4285,56 +4305,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 2.225e-32 - [14C]H4 2.225e-32 2.228e-32 -31.653 -31.652 0.001 (0) +[14C](-4) 6.152e-34 + [14C]H4 6.152e-34 6.162e-34 -33.211 -33.210 0.001 (0) [14C](4) 1.771e-15 H[14C]O3- 1.431e-15 1.309e-15 -14.845 -14.883 -0.039 (0) [14C]O2 2.977e-16 2.981e-16 -15.526 -15.526 0.001 (0) CaH[14C]O3+ 3.021e-17 2.771e-17 -16.520 -16.557 -0.037 (0) - H[14C]O2[18O]- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) H[14C][18O]O2- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + H[14C]O2[18O]- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) Ca[14C]O3 1.656e-18 1.659e-18 -17.781 -17.780 0.001 (0) [14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.907 0.001 (0) [14C]O3-2 8.495e-19 5.951e-19 -18.071 -18.225 -0.155 (0) CaH[14C]O2[18O]+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) CaH[14C][18O]O2+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) Ca[14C]O2[18O] 9.912e-21 9.928e-21 -20.004 -20.003 0.001 (0) - H[14C]O[18O]2- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) H[14C][18O]2O- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) H[14C][18O]O[18O]- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) + H[14C]O[18O]2- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) [14C]O2[18O]-2 5.085e-21 3.562e-21 -20.294 -20.448 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.222 -68.222 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.223 -71.223 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.443 -67.442 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.444 -70.443 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.23 -21.09 -2.86 [13C]H4 + [13C]H4(g) -19.78 -22.64 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -28.79 -31.65 -2.86 [14C]H4 + [14C]H4(g) -30.35 -33.21 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -68.93 -71.22 -2.29 [18O]2 + [18O]2(g) -68.15 -70.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4348,14 +4368,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.27 -19.13 -2.86 CH4 + CH4(g) -17.83 -20.69 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.13 -13.28 -3.15 H2 + H2(g) -10.52 -13.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.93 -65.82 -2.89 O2 - O[18O](g) -65.63 -68.52 -2.89 O[18O] + O2(g) -62.15 -65.04 -2.89 O2 + O[18O](g) -64.85 -67.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4446,6 +4466,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9955 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9955 permil R(13C) CO2(aq) 1.10294e-02 -13.486 permil R(14C) CO2(aq) 2.75358e-13 23.417 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -4455,8 +4476,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9955 permil R(13C) CO3-2 1.11094e-02 -6.3315 permil R(14C) CO3-2 2.79366e-13 23.758 pmc - R(13C) CH4(aq) 1.10294e-02 -13.486 permil - R(14C) CH4(aq) 2.75358e-13 23.417 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11474e-02 -2.9325 permil R(14C) Calcite 2.81281e-13 23.921 pmc @@ -4469,15 +4488,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6652e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8585e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4495,16 +4513,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.837 Adjusted to redox equilibrium + pe = 10.737 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.844e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 90 (191 overall) + Iterations = 134 (235 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4516,15 +4534,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.531e-20 - CH4 1.531e-20 1.533e-20 -19.815 -19.814 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.404 -120.403 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -4532,9 +4550,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -4542,81 +4560,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.063e-14 - H2 3.531e-14 3.537e-14 -13.452 -13.451 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.480 -65.479 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.879 -67.878 0.001 (0) -[13C](-4) 1.688e-22 - [13C]H4 1.688e-22 1.691e-22 -21.773 -21.772 0.001 (0) +H(0) 5.032e-39 + H2 2.516e-39 2.520e-39 -38.599 -38.599 0.001 (0) +O(0) 1.311e-15 + O2 6.527e-16 6.537e-16 -15.185 -15.185 0.001 (0) + O[18O] 2.604e-18 2.609e-18 -17.584 -17.584 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -122.362 -122.361 0.001 (0) [13C](4) 6.488e-05 H[13C]O3- 5.233e-05 4.788e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 4.215e-33 - [14C]H4 4.215e-33 4.222e-33 -32.375 -32.374 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -132.964 -132.963 0.001 (0) [14C](4) 1.631e-15 H[14C]O3- 1.318e-15 1.206e-15 -14.880 -14.919 -0.039 (0) [14C]O2 2.742e-16 2.747e-16 -15.562 -15.561 0.001 (0) CaH[14C]O3+ 2.783e-17 2.553e-17 -16.556 -16.593 -0.037 (0) - H[14C]O2[18O]- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) - H[14C]O[18O]O- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) H[14C][18O]O2- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + H[14C]O[18O]O- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + H[14C]O2[18O]- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) Ca[14C]O3 1.526e-18 1.528e-18 -17.817 -17.816 0.001 (0) [14C]O[18O] 1.140e-18 1.142e-18 -17.943 -17.942 0.001 (0) [14C]O3-2 7.826e-19 5.482e-19 -18.106 -18.261 -0.155 (0) CaH[14C]O2[18O]+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) - CaH[14C]O[18O]O+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) CaH[14C][18O]O2+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) + CaH[14C]O[18O]O+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) Ca[14C]O2[18O] 9.131e-21 9.146e-21 -20.039 -20.039 0.001 (0) + H[14C][18O]O[18O]- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) H[14C]O[18O]2- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) H[14C][18O]2O- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) - H[14C][18O]O[18O]- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) [14C]O2[18O]-2 4.684e-21 3.282e-21 -20.329 -20.484 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.879 -67.878 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.880 -70.879 0.001 (0) +[18O](0) 2.610e-18 + O[18O] 2.604e-18 2.609e-18 -17.584 -17.584 0.001 (0) + [18O]2 2.598e-21 2.602e-21 -20.585 -20.585 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.91 -21.77 -2.86 [13C]H4 + [13C]H4(g) -119.50 -122.36 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 + [14C]H4(g) -130.10 -132.96 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -68.59 -70.88 -2.29 [18O]2 + [18O]2(g) -18.29 -20.58 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4630,14 +4648,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.95 -19.81 -2.86 CH4 + CH4(g) -117.54 -120.40 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.30 -13.45 -3.15 H2 + H2(g) -35.45 -38.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.59 -65.48 -2.89 O2 - O[18O](g) -65.29 -68.18 -2.89 O[18O] + O2(g) -12.29 -15.18 -2.89 O2 + O[18O](g) -14.99 -17.88 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4661,6 +4679,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 23. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -4746,14 +4770,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6596e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5774e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3767e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4771,16 +4795,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.891 Adjusted to redox equilibrium + pe = -1.621 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 94 + Iterations = 92 (193 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4792,25 +4816,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.135e-20 - CH4 4.135e-20 4.142e-20 -19.384 -19.383 0.001 (0) +C(-4) 2.835e-22 + CH4 2.835e-22 2.840e-22 -21.547 -21.547 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -4818,50 +4842,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.055e-14 - H2 4.527e-14 4.535e-14 -13.344 -13.343 0.001 (0) +H(0) 2.606e-14 + H2 1.303e-14 1.305e-14 -13.885 -13.884 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.696 -65.695 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.095 -68.094 0.001 (0) -[13C](-4) 4.563e-22 - [13C]H4 4.563e-22 4.570e-22 -21.341 -21.340 0.001 (0) + O2 0.000e+00 0.000e+00 -64.614 -64.613 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.013 -67.012 0.001 (0) +[13C](-4) 3.128e-24 + [13C]H4 3.128e-24 3.133e-24 -23.505 -23.504 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.235e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 1.049e-32 - [14C]H4 1.049e-32 1.051e-32 -31.979 -31.979 0.001 (0) +[14C](-4) 7.191e-35 + [14C]H4 7.191e-35 7.203e-35 -34.143 -34.142 0.001 (0) [14C](4) 1.503e-15 H[14C]O3- 1.214e-15 1.111e-15 -14.916 -14.954 -0.039 (0) [14C]O2 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) CaH[14C]O3+ 2.564e-17 2.352e-17 -16.591 -16.629 -0.037 (0) - H[14C]O2[18O]- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) - H[14C]O[18O]O- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) H[14C][18O]O2- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + H[14C]O[18O]O- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + H[14C]O2[18O]- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) Ca[14C]O3 1.405e-18 1.408e-18 -17.852 -17.851 0.001 (0) [14C]O[18O] 1.050e-18 1.052e-18 -17.979 -17.978 0.001 (0) [14C]O3-2 7.209e-19 5.051e-19 -18.142 -18.297 -0.155 (0) CaH[14C]O2[18O]+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) - CaH[14C]O[18O]O+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) CaH[14C][18O]O2+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) + CaH[14C]O[18O]O+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) Ca[14C]O2[18O] 8.412e-21 8.426e-21 -20.075 -20.074 0.001 (0) H[14C]O[18O]2- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) H[14C][18O]2O- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) @@ -4870,29 +4894,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.095 -68.094 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.096 -71.095 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.013 -67.012 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.014 -70.013 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.48 -21.34 -2.86 [13C]H4 + [13C]H4(g) -20.64 -23.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -29.12 -31.98 -2.86 [14C]H4 + [14C]H4(g) -31.28 -34.14 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -68.80 -71.09 -2.29 [18O]2 + [18O]2(g) -67.72 -70.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4906,14 +4930,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.52 -19.38 -2.86 CH4 + CH4(g) -18.69 -21.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.19 -13.34 -3.15 H2 + H2(g) -10.73 -13.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.80 -65.69 -2.89 O2 - O[18O](g) -65.50 -68.39 -2.89 O[18O] + O2(g) -61.72 -64.61 -2.89 O2 + O[18O](g) -64.42 -67.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4937,12 +4961,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 24. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5028,14 +5046,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7513e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.535e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -5053,16 +5071,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.767 Adjusted to redox equilibrium + pe = -1.735 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 (199 overall) + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5074,14 +5092,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.221e-21 - CH4 4.221e-21 4.228e-21 -20.375 -20.374 0.001 (0) +C(-4) 2.331e-21 + CH4 2.331e-21 2.334e-21 -20.633 -20.632 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -5090,9 +5108,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5100,23 +5118,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.118e-14 - H2 2.559e-14 2.563e-14 -13.592 -13.591 0.001 (0) +H(0) 4.412e-14 + H2 2.206e-14 2.210e-14 -13.656 -13.656 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.200 -65.199 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.599 -67.598 0.001 (0) -[13C](-4) 4.659e-23 - [13C]H4 4.659e-23 4.667e-23 -22.332 -22.331 0.001 (0) + O2 0.000e+00 0.000e+00 -65.071 -65.070 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.470 -67.469 0.001 (0) +[13C](-4) 2.572e-23 + [13C]H4 2.572e-23 2.577e-23 -22.590 -22.589 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.571e-08 4.578e-08 -7.340 -7.339 0.001 (0) @@ -5125,56 +5143,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 9.864e-34 - [14C]H4 9.864e-34 9.880e-34 -33.006 -33.005 0.001 (0) +[14C](-4) 5.446e-34 + [14C]H4 5.446e-34 5.455e-34 -33.264 -33.263 0.001 (0) [14C](4) 1.385e-15 H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039 (0) [14C]O2 2.327e-16 2.331e-16 -15.633 -15.632 0.001 (0) CaH[14C]O3+ 2.362e-17 2.166e-17 -16.627 -16.664 -0.037 (0) - H[14C]O2[18O]- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) - H[14C]O[18O]O- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) H[14C][18O]O2- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + H[14C]O[18O]O- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + H[14C]O2[18O]- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) Ca[14C]O3 1.295e-18 1.297e-18 -17.888 -17.887 0.001 (0) [14C]O[18O] 9.677e-19 9.693e-19 -18.014 -18.014 0.001 (0) [14C]O3-2 6.641e-19 4.653e-19 -18.178 -18.332 -0.155 (0) CaH[14C]O2[18O]+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) - CaH[14C]O[18O]O+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) CaH[14C][18O]O2+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) + CaH[14C]O[18O]O+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) Ca[14C]O2[18O] 7.749e-21 7.762e-21 -20.111 -20.110 0.001 (0) - H[14C]O[18O]2- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) H[14C][18O]2O- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) H[14C][18O]O[18O]- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) + H[14C]O[18O]2- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) [14C]O2[18O]-2 3.975e-21 2.785e-21 -20.401 -20.555 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.599 -67.598 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.600 -70.599 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.470 -67.469 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.471 -70.470 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.47 -22.33 -2.86 [13C]H4 + [13C]H4(g) -19.73 -22.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -30.15 -33.01 -2.86 [14C]H4 + [14C]H4(g) -30.40 -33.26 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -68.31 -70.60 -2.29 [18O]2 + [18O]2(g) -68.18 -70.47 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5188,14 +5206,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.51 -20.37 -2.86 CH4 + CH4(g) -17.77 -20.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.44 -13.59 -3.15 H2 + H2(g) -10.51 -13.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.31 -65.20 -2.89 O2 - O[18O](g) -65.01 -67.90 -2.89 O[18O] + O2(g) -62.18 -65.07 -2.89 O2 + O[18O](g) -64.88 -67.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5280,6 +5298,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9951 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9951 permil R(13C) CO2(aq) 1.10415e-02 -12.409 permil R(14C) CO2(aq) 2.15280e-13 18.308 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil @@ -5289,8 +5308,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9951 permil R(13C) CO3-2 1.11215e-02 -5.2466 permil R(14C) CO3-2 2.18414e-13 18.574 pmc - R(13C) CH4(aq) 1.10415e-02 -12.409 permil - R(14C) CH4(aq) 2.15280e-13 18.308 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11596e-02 -1.8439 permil R(14C) Calcite 2.19911e-13 18.702 pmc @@ -5303,15 +5320,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6316e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.69e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -5329,16 +5345,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.633 Adjusted to redox equilibrium + pe = 10.863 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.844e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 95 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5350,25 +5366,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.551e-22 - CH4 3.551e-22 3.556e-22 -21.450 -21.449 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.419 -121.419 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5376,81 +5392,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.756e-14 - H2 1.378e-14 1.380e-14 -13.861 -13.860 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.663 -64.662 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.062 -67.061 0.001 (0) -[13C](-4) 3.920e-24 - [13C]H4 3.920e-24 3.927e-24 -23.407 -23.406 0.001 (0) +H(0) 2.805e-39 + H2 1.402e-39 1.405e-39 -38.853 -38.852 0.001 (0) +O(0) 4.218e-15 + O2 2.101e-15 2.104e-15 -14.678 -14.677 0.001 (0) + O[18O] 8.383e-18 8.397e-18 -17.077 -17.076 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.376 -123.376 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-08 2.183e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) -[14C](-4) 7.644e-35 - [14C]H4 7.644e-35 7.656e-35 -34.117 -34.116 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.086 -134.086 0.001 (0) [14C](4) 1.275e-15 H[14C]O3- 1.030e-15 9.426e-16 -14.987 -15.026 -0.039 (0) [14C]O2 2.144e-16 2.147e-16 -15.669 -15.668 0.001 (0) CaH[14C]O3+ 2.176e-17 1.996e-17 -16.662 -16.700 -0.037 (0) - H[14C]O2[18O]- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) - H[14C]O[18O]O- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) H[14C][18O]O2- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + H[14C]O[18O]O- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + H[14C]O2[18O]- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) Ca[14C]O3 1.193e-18 1.195e-18 -17.923 -17.923 0.001 (0) [14C]O[18O] 8.915e-19 8.929e-19 -18.050 -18.049 0.001 (0) [14C]O3-2 6.118e-19 4.286e-19 -18.213 -18.368 -0.155 (0) CaH[14C]O2[18O]+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) - CaH[14C]O[18O]O+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) CaH[14C][18O]O2+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) + CaH[14C]O[18O]O+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) Ca[14C]O2[18O] 7.139e-21 7.151e-21 -20.146 -20.146 0.001 (0) + H[14C][18O]O[18O]- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) H[14C]O[18O]2- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) H[14C][18O]2O- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) - H[14C][18O]O[18O]- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) [14C]O2[18O]-2 3.662e-21 2.566e-21 -20.436 -20.591 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.062 -67.061 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.063 -70.062 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 8.400e-18 + O[18O] 8.383e-18 8.397e-18 -17.077 -17.076 0.001 (0) + [18O]2 8.363e-21 8.377e-21 -20.078 -20.077 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.55 -23.41 -2.86 [13C]H4 + [13C]H4(g) -120.52 -123.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -31.26 -34.12 -2.86 [14C]H4 + [14C]H4(g) -131.23 -134.09 -2.86 [14C]H4 [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -67.77 -70.06 -2.29 [18O]2 + [18O]2(g) -17.79 -20.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5464,14 +5480,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.59 -21.45 -2.86 CH4 + CH4(g) -118.56 -121.42 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.71 -13.86 -3.15 H2 + H2(g) -35.70 -38.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.77 -64.66 -2.89 O2 - O[18O](g) -64.47 -67.36 -2.89 O[18O] + O2(g) -11.78 -14.68 -2.89 O2 + O[18O](g) -14.48 -17.38 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5495,6 +5511,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 26. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5578,12 +5600,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2489e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2614e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7759e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9051e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -5603,16 +5625,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.895 Adjusted to redox equilibrium + pe = 10.954 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 59 + Iterations = 92 (193 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5625,14 +5647,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.670 -121.669 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.147 -122.147 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -5640,9 +5662,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5650,50 +5672,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.428e-39 - H2 1.214e-39 1.216e-39 -38.916 -38.915 0.001 (0) -O(0) 5.627e-15 - O2 2.803e-15 2.807e-15 -14.552 -14.552 0.001 (0) - O[18O] 1.118e-17 1.120e-17 -16.951 -16.951 0.001 (0) +H(0) 1.845e-39 + H2 9.224e-40 9.239e-40 -39.035 -39.034 0.001 (0) +O(0) 9.751e-15 + O2 4.856e-15 4.864e-15 -14.314 -14.313 0.001 (0) + O[18O] 1.938e-17 1.941e-17 -16.713 -16.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.627 -123.626 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.104 -124.103 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.372 -134.372 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.850 -134.849 0.001 (0) [14C](4) 1.175e-15 H[14C]O3- 9.491e-16 8.683e-16 -15.023 -15.061 -0.039 (0) [14C]O2 1.975e-16 1.978e-16 -15.704 -15.704 0.001 (0) CaH[14C]O3+ 2.004e-17 1.839e-17 -16.698 -16.736 -0.037 (0) - H[14C]O2[18O]- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) - H[14C]O[18O]O- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) H[14C][18O]O2- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + H[14C]O[18O]O- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + H[14C]O2[18O]- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) Ca[14C]O3 1.099e-18 1.101e-18 -17.959 -17.958 0.001 (0) [14C]O[18O] 8.212e-19 8.226e-19 -18.086 -18.085 0.001 (0) [14C]O3-2 5.636e-19 3.949e-19 -18.249 -18.404 -0.155 (0) CaH[14C]O2[18O]+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) - CaH[14C]O[18O]O+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) CaH[14C][18O]O2+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) + CaH[14C]O[18O]O+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) Ca[14C]O2[18O] 6.577e-21 6.587e-21 -20.182 -20.181 0.001 (0) H[14C]O[18O]2- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) H[14C][18O]2O- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) @@ -5702,29 +5724,29 @@ O(0) 5.627e-15 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.121e-17 - O[18O] 1.118e-17 1.120e-17 -16.951 -16.951 0.001 (0) - [18O]2 1.116e-20 1.117e-20 -19.952 -19.952 0.001 (0) +[18O](0) 1.942e-17 + O[18O] 1.938e-17 1.941e-17 -16.713 -16.712 0.001 (0) + [18O]2 1.933e-20 1.936e-20 -19.714 -19.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.77 -123.63 -2.86 [13C]H4 + [13C]H4(g) -121.24 -124.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -131.51 -134.37 -2.86 [14C]H4 + [14C]H4(g) -131.99 -134.85 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -17.66 -19.95 -2.29 [18O]2 + [18O]2(g) -17.42 -19.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5738,14 +5760,14 @@ O(0) 5.627e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.81 -121.67 -2.86 CH4 + CH4(g) -119.29 -122.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.77 -38.92 -3.15 H2 + H2(g) -35.88 -39.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.66 -14.55 -2.89 O2 - O[18O](g) -14.36 -17.25 -2.89 O[18O] + O2(g) -11.42 -14.31 -2.89 O2 + O[18O](g) -14.12 -17.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5852,12 +5874,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.27e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7135e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7033e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -5877,16 +5899,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.019 Adjusted to redox equilibrium + pe = 10.999 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 87 + Iterations = 95 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5899,24 +5921,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.665 -122.664 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.504 -122.503 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5924,23 +5946,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.370e-39 - H2 6.848e-40 6.859e-40 -39.164 -39.164 0.001 (0) -O(0) 1.769e-14 - O2 8.810e-15 8.824e-15 -14.055 -14.054 0.001 (0) - O[18O] 3.515e-17 3.521e-17 -16.454 -16.453 0.001 (0) +H(0) 1.503e-39 + H2 7.513e-40 7.525e-40 -39.124 -39.123 0.001 (0) +O(0) 1.470e-14 + O2 7.320e-15 7.332e-15 -14.136 -14.135 0.001 (0) + O[18O] 2.921e-17 2.926e-17 -16.534 -16.534 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.621 -124.621 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.460 -124.460 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) @@ -5949,56 +5971,56 @@ O(0) 1.769e-14 CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.403 -135.402 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.242 -135.241 0.001 (0) [14C](4) 1.082e-15 H[14C]O3- 8.744e-16 7.999e-16 -15.058 -15.097 -0.039 (0) [14C]O2 1.819e-16 1.822e-16 -15.740 -15.739 0.001 (0) CaH[14C]O3+ 1.846e-17 1.694e-17 -16.734 -16.771 -0.037 (0) - H[14C]O2[18O]- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) - H[14C]O[18O]O- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) H[14C][18O]O2- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + H[14C]O[18O]O- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + H[14C]O2[18O]- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) Ca[14C]O3 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0) [14C]O[18O] 7.565e-19 7.578e-19 -18.121 -18.120 0.001 (0) [14C]O3-2 5.192e-19 3.638e-19 -18.285 -18.439 -0.155 (0) CaH[14C]O2[18O]+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) - CaH[14C]O[18O]O+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) CaH[14C][18O]O2+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) + CaH[14C]O[18O]O+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) Ca[14C]O2[18O] 6.059e-21 6.068e-21 -20.218 -20.217 0.001 (0) - H[14C]O[18O]2- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) H[14C][18O]2O- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) H[14C][18O]O[18O]- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) + H[14C]O[18O]2- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) [14C]O2[18O]-2 3.108e-21 2.177e-21 -20.508 -20.662 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.522e-17 - O[18O] 3.515e-17 3.521e-17 -16.454 -16.453 0.001 (0) - [18O]2 3.507e-20 3.513e-20 -19.455 -19.454 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.927e-17 + O[18O] 2.921e-17 2.926e-17 -16.534 -16.534 0.001 (0) + [18O]2 2.914e-20 2.919e-20 -19.536 -19.535 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.76 -124.62 -2.86 [13C]H4 + [13C]H4(g) -121.60 -124.46 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -132.54 -135.40 -2.86 [14C]H4 + [14C]H4(g) -132.38 -135.24 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -17.16 -19.45 -2.29 [18O]2 + [18O]2(g) -17.24 -19.53 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6012,14 +6034,14 @@ O(0) 1.769e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.80 -122.66 -2.86 CH4 + CH4(g) -119.64 -122.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.01 -39.16 -3.15 H2 + H2(g) -35.97 -39.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.16 -14.05 -2.89 O2 - O[18O](g) -13.86 -16.75 -2.89 O[18O] + O2(g) -11.24 -14.13 -2.89 O2 + O[18O](g) -13.94 -16.83 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6043,6 +6065,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 28. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6126,12 +6154,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2777e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.72e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7817e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -6151,16 +6179,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.020 Adjusted to redox equilibrium + pe = 11.044 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.844e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 73 + Iterations = 78 (179 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6173,14 +6201,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.673 -122.673 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.860 -122.859 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -6188,9 +6216,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -6198,81 +6226,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.363e-39 - H2 6.814e-40 6.825e-40 -39.167 -39.166 0.001 (0) -O(0) 1.787e-14 - O2 8.897e-15 8.912e-15 -14.051 -14.050 0.001 (0) - O[18O] 3.550e-17 3.556e-17 -16.450 -16.449 0.001 (0) +H(0) 1.224e-39 + H2 6.120e-40 6.130e-40 -39.213 -39.213 0.001 (0) +O(0) 2.215e-14 + O2 1.103e-14 1.105e-14 -13.957 -13.957 0.001 (0) + O[18O] 4.402e-17 4.409e-17 -16.356 -16.356 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.630 -124.629 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.817 -124.816 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-08 4.584e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.447 -135.446 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.634 -135.633 0.001 (0) [14C](4) 9.972e-16 H[14C]O3- 8.055e-16 7.369e-16 -15.094 -15.133 -0.039 (0) [14C]O2 1.676e-16 1.679e-16 -15.776 -15.775 0.001 (0) CaH[14C]O3+ 1.701e-17 1.560e-17 -16.769 -16.807 -0.037 (0) - H[14C]O2[18O]- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) - H[14C]O[18O]O- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) H[14C][18O]O2- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + H[14C]O[18O]O- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + H[14C]O2[18O]- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) Ca[14C]O3 9.325e-19 9.340e-19 -18.030 -18.030 0.001 (0) [14C]O[18O] 6.970e-19 6.981e-19 -18.157 -18.156 0.001 (0) [14C]O3-2 4.783e-19 3.351e-19 -18.320 -18.475 -0.155 (0) CaH[14C]O2[18O]+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) - CaH[14C]O[18O]O+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) CaH[14C][18O]O2+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) + CaH[14C]O[18O]O+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) Ca[14C]O2[18O] 5.581e-21 5.590e-21 -20.253 -20.253 0.001 (0) + H[14C][18O]O[18O]- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) H[14C]O[18O]2- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) H[14C][18O]2O- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) - H[14C][18O]O[18O]- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) [14C]O2[18O]-2 2.863e-21 2.006e-21 -20.543 -20.698 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.557e-17 - O[18O] 3.550e-17 3.556e-17 -16.450 -16.449 0.001 (0) - [18O]2 3.542e-20 3.548e-20 -19.451 -19.450 0.001 (0) +[18O](0) 4.411e-17 + O[18O] 4.402e-17 4.409e-17 -16.356 -16.356 0.001 (0) + [18O]2 4.391e-20 4.399e-20 -19.357 -19.357 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.77 -124.63 -2.86 [13C]H4 + [13C]H4(g) -121.96 -124.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -132.59 -135.45 -2.86 [14C]H4 + [14C]H4(g) -132.77 -135.63 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -17.16 -19.45 -2.29 [18O]2 + [18O]2(g) -17.07 -19.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6286,14 +6314,14 @@ O(0) 1.787e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.81 -122.67 -2.86 CH4 + CH4(g) -120.00 -122.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.02 -39.17 -3.15 H2 + H2(g) -36.06 -39.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.16 -14.05 -2.89 O2 - O[18O](g) -13.86 -16.75 -2.89 O[18O] + O2(g) -11.06 -13.96 -2.89 O2 + O[18O](g) -13.76 -16.66 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6317,12 +6345,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 29. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6406,12 +6428,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2504e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.663e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5867e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -6431,16 +6453,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.972 Adjusted to redox equilibrium + pe = 10.751 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 112 (213 overall) + Iterations = 70 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6453,24 +6475,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.285 -122.284 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.523 -120.522 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -6478,50 +6500,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.704e-39 - H2 8.522e-40 8.536e-40 -39.069 -39.069 0.001 (0) -O(0) 1.142e-14 - O2 5.689e-15 5.698e-15 -14.245 -14.244 0.001 (0) - O[18O] 2.270e-17 2.274e-17 -16.644 -16.643 0.001 (0) +H(0) 4.699e-39 + H2 2.349e-39 2.353e-39 -38.629 -38.628 0.001 (0) +O(0) 1.503e-15 + O2 7.485e-16 7.497e-16 -15.126 -15.125 0.001 (0) + O[18O] 2.987e-18 2.992e-18 -17.525 -17.524 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.241 -124.241 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -122.480 -122.479 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.094 -135.094 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.333 -133.332 0.001 (0) [14C](4) 9.186e-16 H[14C]O3- 7.420e-16 6.789e-16 -15.130 -15.168 -0.039 (0) [14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001 (0) CaH[14C]O3+ 1.567e-17 1.437e-17 -16.805 -16.842 -0.037 (0) - H[14C]O2[18O]- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) - H[14C]O[18O]O- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) H[14C][18O]O2- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + H[14C]O[18O]O- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + H[14C]O2[18O]- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) Ca[14C]O3 8.590e-19 8.604e-19 -18.066 -18.065 0.001 (0) [14C]O[18O] 6.421e-19 6.431e-19 -18.192 -18.192 0.001 (0) [14C]O3-2 4.407e-19 3.087e-19 -18.356 -18.510 -0.155 (0) CaH[14C]O2[18O]+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) - CaH[14C]O[18O]O+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) CaH[14C][18O]O2+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) + CaH[14C]O[18O]O+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) Ca[14C]O2[18O] 5.142e-21 5.150e-21 -20.289 -20.288 0.001 (0) H[14C]O[18O]2- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) H[14C][18O]2O- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) @@ -6530,29 +6552,29 @@ O(0) 1.142e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.274e-17 - O[18O] 2.270e-17 2.274e-17 -16.644 -16.643 0.001 (0) - [18O]2 2.264e-20 2.268e-20 -19.645 -19.644 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.993e-18 + O[18O] 2.987e-18 2.992e-18 -17.525 -17.524 0.001 (0) + [18O]2 2.980e-21 2.984e-21 -20.526 -20.525 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.38 -124.24 -2.86 [13C]H4 + [13C]H4(g) -119.62 -122.48 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -132.23 -135.09 -2.86 [14C]H4 + [14C]H4(g) -130.47 -133.33 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -17.35 -19.64 -2.29 [18O]2 + [18O]2(g) -18.23 -20.53 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6566,14 +6588,14 @@ O(0) 1.142e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.42 -122.28 -2.86 CH4 + CH4(g) -117.66 -120.52 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.92 -39.07 -3.15 H2 + H2(g) -35.48 -38.63 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.35 -14.24 -2.89 O2 - O[18O](g) -14.05 -16.94 -2.89 O[18O] + O2(g) -12.23 -15.13 -2.89 O2 + O[18O](g) -14.93 -17.83 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6658,6 +6680,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9944 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99519e-03 -4.9944 permil R(13C) CO2(aq) 1.10560e-02 -11.109 permil R(14C) CO2(aq) 1.42838e-13 12.147 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil @@ -6667,8 +6690,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9944 permil R(13C) CO3-2 1.11362e-02 -3.937 permil R(14C) CO3-2 1.44918e-13 12.324 pmc - R(13C) CH4(aq) 1.10560e-02 -11.109 permil - R(14C) CH4(aq) 1.42838e-13 12.147 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11743e-02 -0.52978 permil R(14C) Calcite 1.45911e-13 12.409 pmc @@ -6681,15 +6702,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2877e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7228e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7185e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.4393e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6707,16 +6727,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.294 Adjusted to redox equilibrium + pe = 10.739 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 74 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6728,14 +6748,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.922e-25 - CH4 6.922e-25 6.933e-25 -24.160 -24.159 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.427 -120.426 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -6744,9 +6764,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -6754,23 +6774,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.792e-15 - H2 2.896e-15 2.901e-15 -14.538 -14.537 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.307 -63.307 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.706 -65.706 0.001 (0) -[13C](-4) 7.653e-27 - [13C]H4 7.653e-27 7.665e-27 -26.116 -26.115 0.001 (0) +H(0) 4.967e-39 + H2 2.483e-39 2.488e-39 -38.605 -38.604 0.001 (0) +O(0) 1.345e-15 + O2 6.699e-16 6.710e-16 -15.174 -15.173 0.001 (0) + O[18O] 2.673e-18 2.677e-18 -17.573 -17.572 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -122.383 -122.382 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) @@ -6779,56 +6799,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 9.887e-38 - [14C]H4 9.887e-38 9.903e-38 -37.005 -37.004 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -133.272 -133.271 0.001 (0) [14C](4) 8.462e-16 H[14C]O3- 6.836e-16 6.254e-16 -15.165 -15.204 -0.039 (0) [14C]O2 1.422e-16 1.425e-16 -15.847 -15.846 0.001 (0) CaH[14C]O3+ 1.444e-17 1.324e-17 -16.841 -16.878 -0.037 (0) - H[14C]O2[18O]- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) - H[14C]O[18O]O- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) H[14C][18O]O2- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + H[14C]O[18O]O- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + H[14C]O2[18O]- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) Ca[14C]O3 7.913e-19 7.926e-19 -18.102 -18.101 0.001 (0) [14C]O[18O] 5.915e-19 5.925e-19 -18.228 -18.227 0.001 (0) [14C]O3-2 4.059e-19 2.844e-19 -18.392 -18.546 -0.155 (0) CaH[14C]O2[18O]+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) - CaH[14C]O[18O]O+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) CaH[14C][18O]O2+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) + CaH[14C]O[18O]O+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) Ca[14C]O2[18O] 4.737e-21 4.744e-21 -20.325 -20.324 0.001 (0) - H[14C]O[18O]2- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) H[14C][18O]2O- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) H[14C][18O]O[18O]- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) + H[14C]O[18O]2- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) [14C]O2[18O]-2 2.430e-21 1.702e-21 -20.614 -20.769 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.706 -65.706 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.708 -68.707 0.001 (0) +[18O](0) 2.678e-18 + O[18O] 2.673e-18 2.677e-18 -17.573 -17.572 0.001 (0) + [18O]2 2.667e-21 2.671e-21 -20.574 -20.573 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -23.26 -26.12 -2.86 [13C]H4 + [13C]H4(g) -119.52 -122.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -34.14 -37.00 -2.86 [14C]H4 + [14C]H4(g) -130.41 -133.27 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -66.42 -68.71 -2.29 [18O]2 + [18O]2(g) -18.28 -20.57 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6842,14 +6862,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -21.30 -24.16 -2.86 CH4 + CH4(g) -117.57 -120.43 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.39 -14.54 -3.15 H2 + H2(g) -35.45 -38.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.41 -63.31 -2.89 O2 - O[18O](g) -63.11 -66.01 -2.89 O[18O] + O2(g) -12.28 -15.17 -2.89 O2 + O[18O](g) -14.98 -17.87 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6873,12 +6893,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 31. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6964,14 +6978,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5865e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5808e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6989,16 +7003,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.706 Adjusted to redox equilibrium + pe = -1.504 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.396e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 86 (187 overall) + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7010,25 +7024,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.370e-21 - CH4 1.370e-21 1.373e-21 -20.863 -20.862 0.001 (0) +C(-4) 3.301e-23 + CH4 3.301e-23 3.306e-23 -22.481 -22.481 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7036,81 +7050,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.863e-14 - H2 1.932e-14 1.935e-14 -13.714 -13.713 0.001 (0) +H(0) 1.522e-14 + H2 7.610e-15 7.622e-15 -14.119 -14.118 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.956 -64.955 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.355 -67.354 0.001 (0) -[13C](-4) 1.515e-23 - [13C]H4 1.515e-23 1.518e-23 -22.819 -22.819 0.001 (0) + O2 0.000e+00 0.000e+00 -64.147 -64.146 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.546 -66.545 0.001 (0) +[13C](-4) 3.650e-25 + [13C]H4 3.650e-25 3.656e-25 -24.438 -24.437 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.803e-34 - [14C]H4 1.803e-34 1.806e-34 -33.744 -33.743 0.001 (0) +[14C](-4) 4.343e-36 + [14C]H4 4.343e-36 4.350e-36 -35.362 -35.361 0.001 (0) [14C](4) 7.796e-16 H[14C]O3- 6.297e-16 5.761e-16 -15.201 -15.239 -0.039 (0) [14C]O2 1.310e-16 1.313e-16 -15.883 -15.882 0.001 (0) CaH[14C]O3+ 1.330e-17 1.220e-17 -16.876 -16.914 -0.037 (0) - H[14C]O2[18O]- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) H[14C][18O]O2- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + H[14C]O2[18O]- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) Ca[14C]O3 7.290e-19 7.302e-19 -18.137 -18.137 0.001 (0) [14C]O[18O] 5.449e-19 5.458e-19 -18.264 -18.263 0.001 (0) [14C]O3-2 3.740e-19 2.620e-19 -18.427 -18.582 -0.155 (0) CaH[14C]O2[18O]+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) - CaH[14C]O[18O]O+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) CaH[14C][18O]O2+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) + CaH[14C]O[18O]O+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) Ca[14C]O2[18O] 4.364e-21 4.371e-21 -20.360 -20.359 0.001 (0) + H[14C][18O]O[18O]- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) H[14C]O[18O]2- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) H[14C][18O]2O- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) - H[14C][18O]O[18O]- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) [14C]O2[18O]-2 2.238e-21 1.568e-21 -20.650 -20.805 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.355 -67.354 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.356 -70.355 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.546 -66.545 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.547 -69.546 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.96 -22.82 -2.86 [13C]H4 + [13C]H4(g) -21.58 -24.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -30.88 -33.74 -2.86 [14C]H4 + [14C]H4(g) -32.50 -35.36 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -68.06 -70.36 -2.29 [18O]2 + [18O]2(g) -67.26 -69.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7124,14 +7138,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.00 -20.86 -2.86 CH4 + CH4(g) -19.62 -22.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.56 -13.71 -3.15 H2 + H2(g) -10.97 -14.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.06 -64.96 -2.89 O2 - O[18O](g) -64.76 -67.66 -2.89 O[18O] + O2(g) -61.25 -64.15 -2.89 O2 + O[18O](g) -63.95 -66.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7240,14 +7254,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7131e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6409e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.8541e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.3545e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7265,16 +7279,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.821 Adjusted to redox equilibrium + pe = -1.474 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.396e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 92 + Iterations = 100 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7286,15 +7300,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.143e-20 - CH4 1.143e-20 1.145e-20 -19.942 -19.941 0.001 (0) +C(-4) 1.896e-23 + CH4 1.896e-23 1.899e-23 -22.722 -22.721 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -7302,9 +7316,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7312,50 +7326,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.566e-14 - H2 3.283e-14 3.288e-14 -13.484 -13.483 0.001 (0) +H(0) 1.325e-14 + H2 6.625e-15 6.636e-15 -14.179 -14.178 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.416 -65.416 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.815 -67.815 0.001 (0) -[13C](-4) 1.264e-22 - [13C]H4 1.264e-22 1.266e-22 -21.898 -21.897 0.001 (0) + O2 0.000e+00 0.000e+00 -64.026 -64.026 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.425 -66.425 0.001 (0) +[13C](-4) 2.097e-25 + [13C]H4 2.097e-25 2.101e-25 -24.678 -24.678 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.386e-33 - [14C]H4 1.386e-33 1.388e-33 -32.858 -32.858 0.001 (0) +[14C](-4) 2.299e-36 + [14C]H4 2.299e-36 2.303e-36 -35.639 -35.638 0.001 (0) [14C](4) 7.182e-16 H[14C]O3- 5.801e-16 5.307e-16 -15.236 -15.275 -0.039 (0) [14C]O2 1.207e-16 1.209e-16 -15.918 -15.918 0.001 (0) CaH[14C]O3+ 1.225e-17 1.124e-17 -16.912 -16.949 -0.037 (0) - H[14C]O2[18O]- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) - H[14C]O[18O]O- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) H[14C][18O]O2- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + H[14C]O[18O]O- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + H[14C]O2[18O]- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) Ca[14C]O3 6.716e-19 6.727e-19 -18.173 -18.172 0.001 (0) [14C]O[18O] 5.020e-19 5.028e-19 -18.299 -18.299 0.001 (0) [14C]O3-2 3.445e-19 2.413e-19 -18.463 -18.617 -0.155 (0) CaH[14C]O2[18O]+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) - CaH[14C]O[18O]O+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) CaH[14C][18O]O2+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) + CaH[14C]O[18O]O+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) Ca[14C]O2[18O] 4.020e-21 4.026e-21 -20.396 -20.395 0.001 (0) H[14C]O[18O]2- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) H[14C][18O]2O- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) @@ -7364,29 +7378,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.815 -67.815 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.816 -70.816 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.425 -66.425 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.426 -69.426 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.04 -21.90 -2.86 [13C]H4 + [13C]H4(g) -21.82 -24.68 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -30.00 -32.86 -2.86 [14C]H4 + [14C]H4(g) -32.78 -35.64 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -68.53 -70.82 -2.29 [18O]2 + [18O]2(g) -67.14 -69.43 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7400,14 +7414,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.08 -19.94 -2.86 CH4 + CH4(g) -19.86 -22.72 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.33 -13.48 -3.15 H2 + H2(g) -11.03 -14.18 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.52 -65.42 -2.89 O2 - O[18O](g) -65.22 -68.12 -2.89 O[18O] + O2(g) -61.13 -64.03 -2.89 O2 + O[18O](g) -63.83 -66.73 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7431,12 +7445,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 33. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -7522,14 +7530,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6374e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6317e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.5511e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7547,16 +7555,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.829 Adjusted to redox equilibrium + pe = -1.842 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.296e-13 + Electrical balance (eq) = 5.396e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 (152 overall) + Iterations = 79 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7568,25 +7576,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.310e-20 - CH4 1.310e-20 1.312e-20 -19.883 -19.882 0.001 (0) +C(-4) 1.673e-20 + CH4 1.673e-20 1.676e-20 -19.777 -19.776 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7594,23 +7602,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.793e-14 - H2 3.397e-14 3.402e-14 -13.469 -13.468 0.001 (0) +H(0) 7.222e-14 + H2 3.611e-14 3.617e-14 -13.442 -13.442 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.446 -65.445 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) -[13C](-4) 1.449e-22 - [13C]H4 1.449e-22 1.452e-22 -21.839 -21.838 0.001 (0) + O2 0.000e+00 0.000e+00 -65.499 -65.498 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.898 -67.897 0.001 (0) +[13C](-4) 1.851e-22 + [13C]H4 1.851e-22 1.854e-22 -21.733 -21.732 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -7619,56 +7627,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.463e-33 - [14C]H4 1.463e-33 1.465e-33 -32.835 -32.834 0.001 (0) +[14C](-4) 1.868e-33 + [14C]H4 1.868e-33 1.871e-33 -32.729 -32.728 0.001 (0) [14C](4) 6.616e-16 H[14C]O3- 5.344e-16 4.889e-16 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) CaH[14C]O3+ 1.129e-17 1.035e-17 -16.947 -16.985 -0.037 (0) - H[14C]O2[18O]- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) H[14C][18O]O2- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + H[14C]O2[18O]- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) Ca[14C]O3 6.187e-19 6.197e-19 -18.209 -18.208 0.001 (0) [14C]O[18O] 4.624e-19 4.632e-19 -18.335 -18.334 0.001 (0) [14C]O3-2 3.174e-19 2.223e-19 -18.498 -18.653 -0.155 (0) CaH[14C]O2[18O]+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) - CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) CaH[14C][18O]O2+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) + CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) Ca[14C]O2[18O] 3.703e-21 3.709e-21 -20.431 -20.431 0.001 (0) - H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) [14C]O2[18O]-2 1.900e-21 1.331e-21 -20.721 -20.876 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.846 -70.845 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.898 -67.897 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.899 -70.898 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.98 -21.84 -2.86 [13C]H4 + [13C]H4(g) -18.87 -21.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.97 -32.83 -2.86 [14C]H4 + [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -68.56 -70.85 -2.29 [18O]2 + [18O]2(g) -68.61 -70.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7682,14 +7690,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.02 -19.88 -2.86 CH4 + CH4(g) -16.92 -19.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.32 -13.47 -3.15 H2 + H2(g) -10.29 -13.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.55 -65.45 -2.89 O2 - O[18O](g) -65.25 -68.15 -2.89 O[18O] + O2(g) -62.61 -65.50 -2.89 O2 + O[18O](g) -65.31 -68.20 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7713,12 +7721,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 34. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -7804,14 +7806,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6239e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.512e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.4377e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2546e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.77e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7829,16 +7831,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.784 Adjusted to redox equilibrium + pe = -1.823 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 118 (219 overall) + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7850,15 +7852,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.806e-21 - CH4 5.806e-21 5.815e-21 -20.236 -20.235 0.001 (0) +C(-4) 1.175e-20 + CH4 1.175e-20 1.177e-20 -19.930 -19.929 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -7866,9 +7868,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7876,81 +7878,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.543e-14 - H2 2.771e-14 2.776e-14 -13.557 -13.557 0.001 (0) +H(0) 6.611e-14 + H2 3.305e-14 3.311e-14 -13.481 -13.480 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.269 -65.269 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.668 -67.668 0.001 (0) -[13C](-4) 6.423e-23 - [13C]H4 6.423e-23 6.434e-23 -22.192 -22.192 0.001 (0) + O2 0.000e+00 0.000e+00 -65.422 -65.422 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.821 -67.821 0.001 (0) +[13C](-4) 1.300e-22 + [13C]H4 1.300e-22 1.302e-22 -21.886 -21.885 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 5.973e-34 - [14C]H4 5.973e-34 5.983e-34 -33.224 -33.223 0.001 (0) +[14C](-4) 1.208e-33 + [14C]H4 1.208e-33 1.210e-33 -32.918 -32.917 0.001 (0) [14C](4) 6.095e-16 H[14C]O3- 4.923e-16 4.504e-16 -15.308 -15.346 -0.039 (0) [14C]O2 1.024e-16 1.026e-16 -15.990 -15.989 0.001 (0) CaH[14C]O3+ 1.040e-17 9.537e-18 -16.983 -17.021 -0.037 (0) - H[14C]O2[18O]- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) H[14C][18O]O2- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + H[14C]O2[18O]- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) Ca[14C]O3 5.699e-19 5.709e-19 -18.244 -18.243 0.001 (0) [14C]O[18O] 4.260e-19 4.267e-19 -18.371 -18.370 0.001 (0) [14C]O3-2 2.924e-19 2.048e-19 -18.534 -18.689 -0.155 (0) CaH[14C]O2[18O]+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) - CaH[14C]O[18O]O+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) CaH[14C][18O]O2+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) + CaH[14C]O[18O]O+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) Ca[14C]O2[18O] 3.411e-21 3.417e-21 -20.467 -20.466 0.001 (0) + H[14C][18O]O[18O]- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) H[14C]O[18O]2- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) H[14C][18O]2O- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) - H[14C][18O]O[18O]- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) [14C]O2[18O]-2 1.750e-21 1.226e-21 -20.757 -20.912 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.668 -67.668 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.669 -70.669 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.821 -67.821 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.822 -70.822 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.33 -22.19 -2.86 [13C]H4 + [13C]H4(g) -19.03 -21.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -30.36 -33.22 -2.86 [14C]H4 + [14C]H4(g) -30.06 -32.92 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -68.38 -70.67 -2.29 [18O]2 + [18O]2(g) -68.53 -70.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7964,14 +7966,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.38 -20.24 -2.86 CH4 + CH4(g) -17.07 -19.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.41 -13.56 -3.15 H2 + H2(g) -10.33 -13.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.38 -65.27 -2.89 O2 - O[18O](g) -65.08 -67.97 -2.89 O[18O] + O2(g) -62.53 -65.42 -2.89 O2 + O[18O](g) -65.23 -68.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8086,14 +8088,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6355e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5896e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1213e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8111,16 +8113,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.775 Adjusted to redox equilibrium + pe = -1.807 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 113 (214 overall) + Iterations = 67 (168 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8132,25 +8134,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.840e-21 - CH4 4.840e-21 4.848e-21 -20.315 -20.314 0.001 (0) +C(-4) 8.738e-21 + CH4 8.738e-21 8.753e-21 -20.059 -20.058 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8158,50 +8160,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.296e-14 - H2 2.648e-14 2.653e-14 -13.577 -13.576 0.001 (0) +H(0) 6.139e-14 + H2 3.070e-14 3.075e-14 -13.513 -13.512 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.230 -65.229 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.629 -67.628 0.001 (0) -[13C](-4) 5.356e-23 - [13C]H4 5.356e-23 5.365e-23 -22.271 -22.270 0.001 (0) + O2 0.000e+00 0.000e+00 -65.358 -65.357 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.757 -67.756 0.001 (0) +[13C](-4) 9.670e-23 + [13C]H4 9.670e-23 9.686e-23 -22.015 -22.014 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.587e-34 - [14C]H4 4.587e-34 4.595e-34 -33.338 -33.338 0.001 (0) +[14C](-4) 8.282e-34 + [14C]H4 8.282e-34 8.295e-34 -33.082 -33.081 0.001 (0) [14C](4) 5.615e-16 H[14C]O3- 4.536e-16 4.149e-16 -15.343 -15.382 -0.039 (0) [14C]O2 9.438e-17 9.453e-17 -16.025 -16.024 0.001 (0) CaH[14C]O3+ 9.578e-18 8.786e-18 -17.019 -17.056 -0.037 (0) - H[14C]O2[18O]- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) - H[14C]O[18O]O- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) H[14C][18O]O2- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + H[14C]O[18O]O- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + H[14C]O2[18O]- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) Ca[14C]O3 5.250e-19 5.259e-19 -18.280 -18.279 0.001 (0) [14C]O[18O] 3.924e-19 3.931e-19 -18.406 -18.406 0.001 (0) [14C]O3-2 2.693e-19 1.887e-19 -18.570 -18.724 -0.155 (0) CaH[14C]O2[18O]+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) - CaH[14C]O[18O]O+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) CaH[14C][18O]O2+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) + CaH[14C]O[18O]O+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) Ca[14C]O2[18O] 3.143e-21 3.148e-21 -20.503 -20.502 0.001 (0) H[14C]O[18O]2- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) H[14C][18O]2O- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) @@ -8210,29 +8212,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.629 -67.628 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.630 -70.629 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.757 -67.756 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.758 -70.757 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.41 -22.27 -2.86 [13C]H4 + [13C]H4(g) -19.15 -22.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -30.48 -33.34 -2.86 [14C]H4 + [14C]H4(g) -30.22 -33.08 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -68.34 -70.63 -2.29 [18O]2 + [18O]2(g) -68.47 -70.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8246,14 +8248,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.45 -20.31 -2.86 CH4 + CH4(g) -17.20 -20.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.43 -13.58 -3.15 H2 + H2(g) -10.36 -13.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.34 -65.23 -2.89 O2 - O[18O](g) -65.04 -67.93 -2.89 O[18O] + O2(g) -62.47 -65.36 -2.89 O2 + O[18O](g) -65.17 -68.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8344,7 +8346,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9936 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil - R(18O) O2(aq) 1.99519e-03 -4.9936 permil R(13C) CO2(aq) 1.10672e-02 -10.111 permil R(14C) CO2(aq) 8.73076e-14 7.4248 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil @@ -8354,6 +8355,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9936 permil R(13C) CO3-2 1.11474e-02 -2.9316 permil R(14C) CO3-2 8.85785e-14 7.5329 pmc + R(13C) CH4(aq) 1.10672e-02 -10.111 permil + R(14C) CH4(aq) 8.73076e-14 7.4248 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11856e-02 0.47905 permil R(14C) Calcite 8.91855e-14 7.5845 pmc @@ -8366,14 +8369,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6162e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5654e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8391,16 +8395,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.740 Adjusted to redox equilibrium + pe = -1.759 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 81 (182 overall) + Iterations = 118 (219 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8412,14 +8416,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.436 -120.435 0.001 (0) +C(-4) 3.600e-21 + CH4 3.600e-21 3.606e-21 -20.444 -20.443 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -8428,9 +8432,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8438,23 +8442,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.942e-39 - H2 2.471e-39 2.475e-39 -38.607 -38.606 0.001 (0) -O(0) 1.359e-15 - O2 6.767e-16 6.779e-16 -15.170 -15.169 0.001 (0) - O[18O] 2.700e-18 2.705e-18 -17.569 -17.568 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.392 -122.391 0.001 (0) +H(0) 4.919e-14 + H2 2.459e-14 2.463e-14 -13.609 -13.608 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.166 -65.165 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.565 -67.564 0.001 (0) +[13C](-4) 3.985e-23 + [13C]H4 3.985e-23 3.991e-23 -22.400 -22.399 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -8463,56 +8467,56 @@ O(0) 1.359e-15 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.495 -133.494 0.001 (0) +[14C](-4) 3.143e-34 + [14C]H4 3.143e-34 3.149e-34 -33.503 -33.502 0.001 (0) [14C](4) 5.172e-16 H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.694e-17 8.708e-17 -16.061 -16.060 0.001 (0) CaH[14C]O3+ 8.823e-18 8.094e-18 -17.054 -17.092 -0.037 (0) - H[14C]O2[18O]- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) H[14C][18O]O2- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + H[14C]O2[18O]- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) Ca[14C]O3 4.837e-19 4.845e-19 -18.315 -18.315 0.001 (0) [14C]O[18O] 3.615e-19 3.621e-19 -18.442 -18.441 0.001 (0) [14C]O3-2 2.481e-19 1.738e-19 -18.605 -18.760 -0.155 (0) CaH[14C]O2[18O]+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) - CaH[14C]O[18O]O+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) CaH[14C][18O]O2+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C]O[18O]O+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) Ca[14C]O2[18O] 2.895e-21 2.900e-21 -20.538 -20.538 0.001 (0) - H[14C]O[18O]2- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C][18O]2O- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C][18O]O[18O]- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + H[14C]O[18O]2- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) [14C]O2[18O]-2 1.485e-21 1.040e-21 -20.828 -20.983 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.706e-18 - O[18O] 2.700e-18 2.705e-18 -17.569 -17.568 0.001 (0) - [18O]2 2.694e-21 2.698e-21 -20.570 -20.569 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.565 -67.564 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.566 -70.565 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.53 -122.39 -2.86 [13C]H4 + [13C]H4(g) -19.54 -22.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -130.63 -133.49 -2.86 [14C]H4 + [14C]H4(g) -30.64 -33.50 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -18.28 -20.57 -2.29 [18O]2 + [18O]2(g) -68.27 -70.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8526,14 +8530,14 @@ O(0) 1.359e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.57 -120.43 -2.86 CH4 + CH4(g) -17.58 -20.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.46 -38.61 -3.15 H2 + H2(g) -10.46 -13.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.28 -15.17 -2.89 O2 - O[18O](g) -14.98 -17.87 -2.89 O[18O] + O2(g) -62.27 -65.16 -2.89 O2 + O[18O](g) -64.97 -67.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8645,11 +8649,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6684e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7498e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.8826e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.9936e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8667,16 +8671,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.375 Adjusted to redox equilibrium + pe = -1.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 71 + Iterations = 95 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8688,25 +8692,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.093e-24 - CH4 3.093e-24 3.099e-24 -23.510 -23.509 0.001 (0) +C(-4) 7.068e-23 + CH4 7.068e-23 7.079e-23 -22.151 -22.150 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8714,81 +8718,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.421e-15 - H2 4.211e-15 4.218e-15 -14.376 -14.375 0.001 (0) +H(0) 1.841e-14 + H2 9.206e-15 9.221e-15 -14.036 -14.035 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.633 -63.632 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.032 -66.031 0.001 (0) -[13C](-4) 3.424e-26 - [13C]H4 3.424e-26 3.430e-26 -25.465 -25.465 0.001 (0) + O2 0.000e+00 0.000e+00 -64.312 -64.311 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.711 -66.710 0.001 (0) +[13C](-4) 7.823e-25 + [13C]H4 7.823e-25 7.836e-25 -24.107 -24.106 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.488e-37 - [14C]H4 2.488e-37 2.492e-37 -36.604 -36.603 0.001 (0) +[14C](-4) 5.685e-36 + [14C]H4 5.685e-36 5.694e-36 -35.245 -35.245 0.001 (0) [14C](4) 4.765e-16 H[14C]O3- 3.849e-16 3.521e-16 -15.415 -15.453 -0.039 (0) [14C]O2 8.009e-17 8.022e-17 -16.096 -16.096 0.001 (0) CaH[14C]O3+ 8.128e-18 7.456e-18 -17.090 -17.127 -0.037 (0) - H[14C]O2[18O]- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) - H[14C]O[18O]O- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) H[14C][18O]O2- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + H[14C]O[18O]O- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + H[14C]O2[18O]- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) Ca[14C]O3 4.456e-19 4.463e-19 -18.351 -18.350 0.001 (0) [14C]O[18O] 3.330e-19 3.336e-19 -18.477 -18.477 0.001 (0) [14C]O3-2 2.286e-19 1.601e-19 -18.641 -18.796 -0.155 (0) CaH[14C]O2[18O]+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) - CaH[14C]O[18O]O+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) CaH[14C][18O]O2+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) + CaH[14C]O[18O]O+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) Ca[14C]O2[18O] 2.667e-21 2.671e-21 -20.574 -20.573 0.001 (0) + H[14C][18O]O[18O]- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) H[14C]O[18O]2- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) H[14C][18O]2O- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) - H[14C][18O]O[18O]- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) [14C]O2[18O]-2 1.368e-21 9.585e-22 -20.864 -21.018 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.032 -66.031 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.033 -69.032 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.711 -66.710 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.712 -69.711 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.60 -25.46 -2.86 [13C]H4 + [13C]H4(g) -21.25 -24.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -33.74 -36.60 -2.86 [14C]H4 + [14C]H4(g) -32.38 -35.24 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -66.74 -69.03 -2.29 [18O]2 + [18O]2(g) -67.42 -69.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8802,14 +8806,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.65 -23.51 -2.86 CH4 + CH4(g) -19.29 -22.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.22 -14.37 -3.15 H2 + H2(g) -10.89 -14.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.74 -63.63 -2.89 O2 - O[18O](g) -63.44 -66.33 -2.89 O[18O] + O2(g) -61.42 -64.31 -2.89 O2 + O[18O](g) -64.12 -67.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8916,12 +8920,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.245e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6194e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6309e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -8941,16 +8945,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.034 Adjusted to redox equilibrium + pe = 10.690 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.296e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 100 + Iterations = 98 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8963,14 +8967,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.787 -122.786 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.033 -120.032 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -8978,9 +8982,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8988,50 +8992,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.277e-39 - H2 6.384e-40 6.394e-40 -39.195 -39.194 0.001 (0) -O(0) 2.036e-14 - O2 1.014e-14 1.015e-14 -13.994 -13.993 0.001 (0) - O[18O] 4.045e-17 4.052e-17 -16.393 -16.392 0.001 (0) +H(0) 6.232e-39 + H2 3.116e-39 3.121e-39 -38.506 -38.506 0.001 (0) +O(0) 8.545e-16 + O2 4.255e-16 4.262e-16 -15.371 -15.370 0.001 (0) + O[18O] 1.698e-18 1.701e-18 -17.770 -17.769 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.742 -124.742 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -121.988 -121.988 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.917 -135.916 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.163 -133.162 0.001 (0) [14C](4) 4.390e-16 H[14C]O3- 3.546e-16 3.244e-16 -15.450 -15.489 -0.039 (0) [14C]O2 7.378e-17 7.390e-17 -16.132 -16.131 0.001 (0) CaH[14C]O3+ 7.488e-18 6.869e-18 -17.126 -17.163 -0.037 (0) - H[14C]O2[18O]- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) - H[14C]O[18O]O- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) H[14C][18O]O2- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + H[14C]O[18O]O- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + H[14C]O2[18O]- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) Ca[14C]O3 4.105e-19 4.112e-19 -18.387 -18.386 0.001 (0) [14C]O[18O] 3.068e-19 3.073e-19 -18.513 -18.512 0.001 (0) [14C]O3-2 2.106e-19 1.475e-19 -18.677 -18.831 -0.155 (0) CaH[14C]O2[18O]+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) - CaH[14C]O[18O]O+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) CaH[14C][18O]O2+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) + CaH[14C]O[18O]O+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) Ca[14C]O2[18O] 2.457e-21 2.461e-21 -20.610 -20.609 0.001 (0) H[14C]O[18O]2- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) H[14C][18O]2O- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) @@ -9040,29 +9044,29 @@ O(0) 2.036e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.053e-17 - O[18O] 4.045e-17 4.052e-17 -16.393 -16.392 0.001 (0) - [18O]2 4.035e-20 4.042e-20 -19.394 -19.393 0.001 (0) +[18O](0) 1.701e-18 + O[18O] 1.698e-18 1.701e-18 -17.770 -17.769 0.001 (0) + [18O]2 1.694e-21 1.697e-21 -20.771 -20.770 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.88 -124.74 -2.86 [13C]H4 + [13C]H4(g) -119.13 -121.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 + [14C]H4(g) -130.30 -133.16 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -17.10 -19.39 -2.29 [18O]2 + [18O]2(g) -18.48 -20.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9076,14 +9080,14 @@ O(0) 2.036e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.93 -122.79 -2.86 CH4 + CH4(g) -117.17 -120.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.04 -39.19 -3.15 H2 + H2(g) -35.36 -38.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.10 -13.99 -2.89 O2 - O[18O](g) -13.80 -16.69 -2.89 O[18O] + O2(g) -12.48 -15.37 -2.89 O2 + O[18O](g) -15.18 -18.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9107,6 +9111,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 39. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9190,12 +9200,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.241e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2448e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.758e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -9215,16 +9225,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.084 Adjusted to redox equilibrium + pe = 10.980 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 70 + Iterations = 70 (171 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9237,24 +9247,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.182 -123.181 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.356 -122.355 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -9262,23 +9272,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.017e-39 - H2 5.084e-40 5.093e-40 -39.294 -39.293 0.001 (0) -O(0) 3.209e-14 - O2 1.598e-14 1.601e-14 -13.796 -13.796 0.001 (0) - O[18O] 6.377e-17 6.388e-17 -16.195 -16.195 0.001 (0) +H(0) 1.636e-39 + H2 8.182e-40 8.195e-40 -39.087 -39.086 0.001 (0) +O(0) 1.239e-14 + O2 6.172e-15 6.182e-15 -14.210 -14.209 0.001 (0) + O[18O] 2.463e-17 2.467e-17 -16.609 -16.608 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.138 -125.137 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.311 -124.311 0.001 (0) [13C](4) 6.512e-05 H[13C]O3- 5.253e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001 (0) @@ -9287,56 +9297,56 @@ O(0) 3.209e-14 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.348 -136.347 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.521 -135.521 0.001 (0) [14C](4) 4.044e-16 H[14C]O3- 3.267e-16 2.989e-16 -15.486 -15.525 -0.039 (0) [14C]O2 6.797e-17 6.808e-17 -16.168 -16.167 0.001 (0) CaH[14C]O3+ 6.898e-18 6.328e-18 -17.161 -17.199 -0.037 (0) - H[14C]O2[18O]- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) - H[14C]O[18O]O- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) H[14C][18O]O2- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + H[14C]O[18O]O- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + H[14C]O2[18O]- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) Ca[14C]O3 3.782e-19 3.788e-19 -18.422 -18.422 0.001 (0) [14C]O[18O] 2.826e-19 2.831e-19 -18.549 -18.548 0.001 (0) [14C]O3-2 1.940e-19 1.359e-19 -18.712 -18.867 -0.155 (0) CaH[14C]O2[18O]+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) - CaH[14C]O[18O]O+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) CaH[14C][18O]O2+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) + CaH[14C]O[18O]O+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) Ca[14C]O2[18O] 2.263e-21 2.267e-21 -20.645 -20.645 0.001 (0) - H[14C]O[18O]2- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) H[14C][18O]2O- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) H[14C][18O]O[18O]- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) + H[14C]O[18O]2- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) [14C]O2[18O]-2 1.161e-21 8.134e-22 -20.935 -21.090 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.390e-17 - O[18O] 6.377e-17 6.388e-17 -16.195 -16.195 0.001 (0) - [18O]2 6.362e-20 6.372e-20 -19.196 -19.196 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.468e-17 + O[18O] 2.463e-17 2.467e-17 -16.609 -16.608 0.001 (0) + [18O]2 2.457e-20 2.461e-20 -19.610 -19.609 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.28 -125.14 -2.86 [13C]H4 + [13C]H4(g) -121.45 -124.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 - [14C]H4(g) -133.49 -136.35 -2.86 [14C]H4 + [14C]H4(g) -132.66 -135.52 -2.86 [14C]H4 [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] - [18O]2(g) -16.91 -19.20 -2.29 [18O]2 + [18O]2(g) -17.32 -19.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9350,14 +9360,14 @@ O(0) 3.209e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.32 -123.18 -2.86 CH4 + CH4(g) -119.49 -122.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.14 -39.29 -3.15 H2 + H2(g) -35.94 -39.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.90 -13.80 -2.89 O2 - O[18O](g) -13.60 -16.50 -2.89 O[18O] + O2(g) -11.32 -14.21 -2.89 O2 + O[18O](g) -14.02 -16.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9381,12 +9391,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 40. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9448,7 +9452,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.993 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.993 permil R(13C) CO2(aq) 1.10721e-02 -9.6709 permil R(14C) CO2(aq) 6.28814e-14 5.3476 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil @@ -9458,6 +9461,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.993 permil R(13C) CO3-2 1.11524e-02 -2.4887 permil R(14C) CO3-2 6.37967e-14 5.4254 pmc + R(13C) CH4(aq) 1.10721e-02 -9.6709 permil + R(14C) CH4(aq) 6.28814e-14 5.3476 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11905e-02 0.92343 permil R(14C) Calcite 6.42339e-14 5.4626 pmc @@ -9470,14 +9475,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2811e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.753e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5644e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6653e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9495,16 +9501,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.786 Adjusted to redox equilibrium + pe = -1.371 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 163 (264 overall) + Iterations = 83 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9516,15 +9522,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.803 -120.802 0.001 (0) +C(-4) 2.861e-24 + CH4 2.861e-24 2.865e-24 -23.544 -23.543 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -9532,9 +9538,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -9542,81 +9548,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.000e-39 - H2 2.000e-39 2.003e-39 -38.699 -38.698 0.001 (0) -O(0) 2.074e-15 - O2 1.033e-15 1.035e-15 -14.986 -14.985 0.001 (0) - O[18O] 4.122e-18 4.129e-18 -17.385 -17.384 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.759 -122.758 0.001 (0) +H(0) 8.258e-15 + H2 4.129e-15 4.136e-15 -14.384 -14.383 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.616 -63.615 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.015 -66.014 0.001 (0) +[13C](-4) 3.167e-26 + [13C]H4 3.167e-26 3.172e-26 -25.499 -25.499 0.001 (0) [13C](4) 6.513e-05 H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.004 -134.004 0.001 (0) +[14C](-4) 1.799e-37 + [14C]H4 1.799e-37 1.802e-37 -36.745 -36.744 0.001 (0) [14C](4) 3.725e-16 H[14C]O3- 3.009e-16 2.753e-16 -15.522 -15.560 -0.039 (0) [14C]O2 6.262e-17 6.272e-17 -16.203 -16.203 0.001 (0) CaH[14C]O3+ 6.355e-18 5.829e-18 -17.197 -17.234 -0.037 (0) - H[14C]O2[18O]- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) - H[14C]O[18O]O- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) H[14C][18O]O2- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + H[14C]O[18O]O- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + H[14C]O2[18O]- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) Ca[14C]O3 3.484e-19 3.489e-19 -18.458 -18.457 0.001 (0) [14C]O[18O] 2.604e-19 2.608e-19 -18.584 -18.584 0.001 (0) [14C]O3-2 1.787e-19 1.252e-19 -18.748 -18.902 -0.155 (0) CaH[14C]O2[18O]+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) - CaH[14C]O[18O]O+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) CaH[14C][18O]O2+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) + CaH[14C]O[18O]O+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) Ca[14C]O2[18O] 2.085e-21 2.089e-21 -20.681 -20.680 0.001 (0) + H[14C][18O]O[18O]- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) H[14C]O[18O]2- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) H[14C][18O]2O- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) - H[14C][18O]O[18O]- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) [14C]O2[18O]-2 1.070e-21 7.493e-22 -20.971 -21.125 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.131e-18 - O[18O] 4.122e-18 4.129e-18 -17.385 -17.384 0.001 (0) - [18O]2 4.112e-21 4.119e-21 -20.386 -20.385 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.015 -66.014 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.016 -69.015 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.90 -122.76 -2.86 [13C]H4 + [13C]H4(g) -22.64 -25.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -131.14 -134.00 -2.86 [14C]H4 + [14C]H4(g) -33.88 -36.74 -2.86 [14C]H4 [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] - [18O]2(g) -18.09 -20.39 -2.29 [18O]2 + [18O]2(g) -66.72 -69.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9630,14 +9636,14 @@ O(0) 2.074e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.94 -120.80 -2.86 CH4 + CH4(g) -20.68 -23.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.55 -38.70 -3.15 H2 + H2(g) -11.23 -14.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.09 -14.99 -2.89 O2 - O[18O](g) -14.79 -17.69 -2.89 O[18O] + O2(g) -60.72 -63.61 -2.89 O2 + O[18O](g) -63.42 -66.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9661,12 +9667,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 41. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9752,14 +9752,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7878e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6539e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4988e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.4409e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9777,16 +9777,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.842 Adjusted to redox equilibrium + pe = -1.748 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 65 (166 overall) + Iterations = 100 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9798,25 +9798,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.685e-20 - CH4 1.685e-20 1.687e-20 -19.774 -19.773 0.001 (0) +C(-4) 2.946e-21 + CH4 2.946e-21 2.951e-21 -20.531 -20.530 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -9824,50 +9824,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.234e-14 - H2 3.617e-14 3.623e-14 -13.442 -13.441 0.001 (0) +H(0) 4.678e-14 + H2 2.339e-14 2.343e-14 -13.631 -13.630 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.501 -65.500 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.900 -67.899 0.001 (0) -[13C](-4) 1.865e-22 - [13C]H4 1.865e-22 1.868e-22 -21.729 -21.729 0.001 (0) + O2 0.000e+00 0.000e+00 -65.122 -65.121 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.521 -67.520 0.001 (0) +[13C](-4) 3.262e-23 + [13C]H4 3.262e-23 3.267e-23 -22.487 -22.486 0.001 (0) [13C](4) 6.513e-05 H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 9.758e-34 - [14C]H4 9.758e-34 9.774e-34 -33.011 -33.010 0.001 (0) +[14C](-4) 1.706e-34 + [14C]H4 1.706e-34 1.709e-34 -33.768 -33.767 0.001 (0) [14C](4) 3.432e-16 H[14C]O3- 2.772e-16 2.536e-16 -15.557 -15.596 -0.039 (0) [14C]O2 5.768e-17 5.778e-17 -16.239 -16.238 0.001 (0) CaH[14C]O3+ 5.854e-18 5.370e-18 -17.233 -17.270 -0.037 (0) - H[14C]O2[18O]- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) - H[14C]O[18O]O- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) H[14C][18O]O2- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + H[14C]O[18O]O- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + H[14C]O2[18O]- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) Ca[14C]O3 3.209e-19 3.215e-19 -18.494 -18.493 0.001 (0) [14C]O[18O] 2.399e-19 2.403e-19 -18.620 -18.619 0.001 (0) [14C]O3-2 1.646e-19 1.153e-19 -18.783 -18.938 -0.155 (0) CaH[14C]O2[18O]+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) - CaH[14C]O[18O]O+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) CaH[14C][18O]O2+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) + CaH[14C]O[18O]O+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) Ca[14C]O2[18O] 1.921e-21 1.924e-21 -20.716 -20.716 0.001 (0) H[14C]O[18O]2- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) H[14C][18O]2O- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) @@ -9876,29 +9876,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.900 -67.899 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.901 -70.900 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.521 -67.520 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.522 -70.521 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.87 -21.73 -2.86 [13C]H4 + [13C]H4(g) -19.63 -22.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 - [14C]H4(g) -30.15 -33.01 -2.86 [14C]H4 + [14C]H4(g) -30.91 -33.77 -2.86 [14C]H4 [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] - [18O]2(g) -68.61 -70.90 -2.29 [18O]2 + [18O]2(g) -68.23 -70.52 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9912,14 +9912,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.91 -19.77 -2.86 CH4 + CH4(g) -17.67 -20.53 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.29 -13.44 -3.15 H2 + H2(g) -10.48 -13.63 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.61 -65.50 -2.89 O2 - O[18O](g) -65.31 -68.20 -2.89 O[18O] + O2(g) -62.23 -65.12 -2.89 O2 + O[18O](g) -64.93 -67.82 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9943,6 +9943,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 42. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10028,14 +10034,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6321e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6174e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.992e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4322e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3545e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.5495e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10053,16 +10059,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.910 Adjusted to redox equilibrium + pe = -1.651 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 57 + Iterations = 90 (191 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10074,14 +10080,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.915e-20 - CH4 5.915e-20 5.925e-20 -19.228 -19.227 0.001 (0) +C(-4) 4.946e-22 + CH4 4.946e-22 4.954e-22 -21.306 -21.305 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -10090,9 +10096,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -10100,23 +10106,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.903e-14 - H2 4.951e-14 4.960e-14 -13.305 -13.305 0.001 (0) +H(0) 2.995e-14 + H2 1.497e-14 1.500e-14 -13.825 -13.824 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.773 -65.773 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.172 -68.172 0.001 (0) -[13C](-4) 6.551e-22 - [13C]H4 6.551e-22 6.561e-22 -21.184 -21.183 0.001 (0) + O2 0.000e+00 0.000e+00 -64.735 -64.734 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.133 -67.133 0.001 (0) +[13C](-4) 5.477e-24 + [13C]H4 5.477e-24 5.486e-24 -23.261 -23.261 0.001 (0) [13C](4) 6.514e-05 H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) @@ -10125,56 +10131,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.157e-33 - [14C]H4 3.157e-33 3.162e-33 -32.501 -32.500 0.001 (0) +[14C](-4) 2.640e-35 + [14C]H4 2.640e-35 2.644e-35 -34.578 -34.578 0.001 (0) [14C](4) 3.162e-16 H[14C]O3- 2.554e-16 2.336e-16 -15.593 -15.631 -0.039 (0) [14C]O2 5.314e-17 5.323e-17 -16.275 -16.274 0.001 (0) CaH[14C]O3+ 5.393e-18 4.947e-18 -17.268 -17.306 -0.037 (0) - H[14C]O2[18O]- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) - H[14C]O[18O]O- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) H[14C][18O]O2- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + H[14C]O[18O]O- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + H[14C]O2[18O]- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) Ca[14C]O3 2.956e-19 2.961e-19 -18.529 -18.529 0.001 (0) [14C]O[18O] 2.210e-19 2.213e-19 -18.656 -18.655 0.001 (0) [14C]O3-2 1.517e-19 1.062e-19 -18.819 -18.974 -0.155 (0) CaH[14C]O2[18O]+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) - CaH[14C]O[18O]O+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) CaH[14C][18O]O2+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) + CaH[14C]O[18O]O+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) Ca[14C]O2[18O] 1.770e-21 1.773e-21 -20.752 -20.751 0.001 (0) - H[14C]O[18O]2- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) H[14C][18O]2O- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) H[14C][18O]O[18O]- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) + H[14C]O[18O]2- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) [14C]O2[18O]-2 9.078e-22 6.359e-22 -21.042 -21.197 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.172 -68.172 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.173 -71.173 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.133 -67.133 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.135 -70.134 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.32 -21.18 -2.86 [13C]H4 + [13C]H4(g) -20.40 -23.26 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -29.64 -32.50 -2.86 [14C]H4 + [14C]H4(g) -31.72 -34.58 -2.86 [14C]H4 [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] - [18O]2(g) -68.88 -71.17 -2.29 [18O]2 + [18O]2(g) -67.84 -70.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10188,14 +10194,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.37 -19.23 -2.86 CH4 + CH4(g) -18.45 -21.31 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.15 -13.30 -3.15 H2 + H2(g) -10.67 -13.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.88 -65.77 -2.89 O2 - O[18O](g) -65.58 -68.47 -2.89 O[18O] + O2(g) -61.84 -64.73 -2.89 O2 + O[18O](g) -64.54 -67.43 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10219,12 +10225,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 43. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10310,14 +10310,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7408e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6641e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4433e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10335,16 +10335,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.907 Adjusted to redox equilibrium + pe = -1.804 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 96 (197 overall) + Iterations = 54 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10356,25 +10356,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.580e-20 - CH4 5.580e-20 5.589e-20 -19.253 -19.253 0.001 (0) +C(-4) 8.270e-21 + CH4 8.270e-21 8.283e-21 -20.083 -20.082 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -10382,81 +10382,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.759e-14 - H2 4.880e-14 4.888e-14 -13.312 -13.311 0.001 (0) +H(0) 6.055e-14 + H2 3.028e-14 3.033e-14 -13.519 -13.518 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.761 -65.760 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.160 -68.159 0.001 (0) -[13C](-4) 6.179e-22 - [13C]H4 6.179e-22 6.189e-22 -21.209 -21.208 0.001 (0) + O2 0.000e+00 0.000e+00 -65.346 -65.345 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.745 -67.744 0.001 (0) +[13C](-4) 9.158e-23 + [13C]H4 9.158e-23 9.174e-23 -22.038 -22.037 0.001 (0) [13C](4) 6.514e-05 H[13C]O3- 5.254e-05 4.807e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.743e-33 - [14C]H4 2.743e-33 2.748e-33 -32.562 -32.561 0.001 (0) +[14C](-4) 4.065e-34 + [14C]H4 4.065e-34 4.072e-34 -33.391 -33.390 0.001 (0) [14C](4) 2.913e-16 H[14C]O3- 2.353e-16 2.152e-16 -15.628 -15.667 -0.039 (0) [14C]O2 4.895e-17 4.904e-17 -16.310 -16.309 0.001 (0) CaH[14C]O3+ 4.968e-18 4.557e-18 -17.304 -17.341 -0.037 (0) - H[14C]O2[18O]- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) - H[14C]O[18O]O- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) H[14C][18O]O2- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + H[14C]O[18O]O- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + H[14C]O2[18O]- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) Ca[14C]O3 2.724e-19 2.728e-19 -18.565 -18.564 0.001 (0) [14C]O[18O] 2.036e-19 2.039e-19 -18.691 -18.691 0.001 (0) [14C]O3-2 1.397e-19 9.788e-20 -18.855 -19.009 -0.155 (0) CaH[14C]O2[18O]+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) - CaH[14C]O[18O]O+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) CaH[14C][18O]O2+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) + CaH[14C]O[18O]O+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) Ca[14C]O2[18O] 1.630e-21 1.633e-21 -20.788 -20.787 0.001 (0) + H[14C][18O]O[18O]- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) H[14C]O[18O]2- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) H[14C][18O]2O- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) - H[14C][18O]O[18O]- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) [14C]O2[18O]-2 8.363e-22 5.858e-22 -21.078 -21.232 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.160 -68.159 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.161 -71.160 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.745 -67.744 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.746 -70.745 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.35 -21.21 -2.86 [13C]H4 + [13C]H4(g) -19.18 -22.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 - [14C]H4(g) -29.70 -32.56 -2.86 [14C]H4 + [14C]H4(g) -30.53 -33.39 -2.86 [14C]H4 [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] - [18O]2(g) -68.87 -71.16 -2.29 [18O]2 + [18O]2(g) -68.46 -70.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10470,14 +10470,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.39 -19.25 -2.86 CH4 + CH4(g) -17.22 -20.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.16 -13.31 -3.15 H2 + H2(g) -10.37 -13.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.87 -65.76 -2.89 O2 - O[18O](g) -65.57 -68.46 -2.89 O[18O] + O2(g) -62.45 -65.35 -2.89 O2 + O[18O](g) -65.15 -68.05 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10501,12 +10501,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 44. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10592,14 +10586,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6745e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.66e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10617,16 +10611,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.847 Adjusted to redox equilibrium + pe = -1.687 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 115 (216 overall) + Iterations = 51 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10638,15 +10632,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.831e-20 - CH4 1.831e-20 1.834e-20 -19.737 -19.737 0.001 (0) +C(-4) 9.647e-22 + CH4 9.647e-22 9.663e-22 -21.016 -21.015 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -10654,9 +10648,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -10664,50 +10658,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.387e-14 - H2 3.693e-14 3.699e-14 -13.433 -13.432 0.001 (0) +H(0) 3.539e-14 + H2 1.769e-14 1.772e-14 -13.752 -13.751 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.519 -65.518 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.918 -67.917 0.001 (0) -[13C](-4) 2.028e-22 - [13C]H4 2.028e-22 2.032e-22 -21.693 -21.692 0.001 (0) + O2 0.000e+00 0.000e+00 -64.880 -64.879 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.279 -67.278 0.001 (0) +[13C](-4) 1.069e-23 + [13C]H4 1.069e-23 1.070e-23 -22.971 -22.971 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.807e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.586e-08 4.594e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.294e-34 - [14C]H4 8.294e-34 8.308e-34 -33.081 -33.081 0.001 (0) +[14C](-4) 4.369e-35 + [14C]H4 4.369e-35 4.376e-35 -34.360 -34.359 0.001 (0) [14C](4) 2.683e-16 H[14C]O3- 2.167e-16 1.983e-16 -15.664 -15.703 -0.039 (0) [14C]O2 4.510e-17 4.517e-17 -16.346 -16.345 0.001 (0) CaH[14C]O3+ 4.577e-18 4.198e-18 -17.339 -17.377 -0.037 (0) - H[14C]O2[18O]- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) - H[14C]O[18O]O- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) H[14C][18O]O2- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + H[14C]O[18O]O- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + H[14C]O2[18O]- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) Ca[14C]O3 2.509e-19 2.513e-19 -18.600 -18.600 0.001 (0) [14C]O[18O] 1.875e-19 1.878e-19 -18.727 -18.726 0.001 (0) [14C]O3-2 1.287e-19 9.017e-20 -18.890 -19.045 -0.155 (0) CaH[14C]O2[18O]+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) - CaH[14C]O[18O]O+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) CaH[14C][18O]O2+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) + CaH[14C]O[18O]O+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) Ca[14C]O2[18O] 1.502e-21 1.504e-21 -20.823 -20.823 0.001 (0) H[14C]O[18O]2- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) H[14C][18O]2O- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) @@ -10716,29 +10710,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.918 -67.917 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.919 -70.918 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.279 -67.278 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.280 -70.279 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.83 -21.69 -2.86 [13C]H4 + [13C]H4(g) -20.11 -22.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 - [14C]H4(g) -30.22 -33.08 -2.86 [14C]H4 + [14C]H4(g) -31.50 -34.36 -2.86 [14C]H4 [14C]O2(g) -14.88 -16.35 -1.47 [14C]O2 [14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O] - [18O]2(g) -68.63 -70.92 -2.29 [18O]2 + [18O]2(g) -67.99 -70.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10752,14 +10746,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.88 -19.74 -2.86 CH4 + CH4(g) -18.15 -21.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.28 -13.43 -3.15 H2 + H2(g) -10.60 -13.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.63 -65.52 -2.89 O2 - O[18O](g) -65.33 -68.22 -2.89 O[18O] + O2(g) -61.99 -64.88 -2.89 O2 + O[18O](g) -64.69 -67.58 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10783,6 +10777,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 45. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10868,14 +10868,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6444e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5635e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.6613e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7319e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10893,16 +10893,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.882 Adjusted to redox equilibrium + pe = -1.736 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 49 + Iterations = 74 (175 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10914,25 +10914,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.534e-20 - CH4 3.534e-20 3.540e-20 -19.452 -19.451 0.001 (0) +C(-4) 2.387e-21 + CH4 2.387e-21 2.391e-21 -20.622 -20.621 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -10940,23 +10940,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.706e-14 - H2 4.353e-14 4.360e-14 -13.361 -13.360 0.001 (0) +H(0) 4.438e-14 + H2 2.219e-14 2.223e-14 -13.654 -13.653 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.661 -65.661 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.060 -68.060 0.001 (0) -[13C](-4) 3.914e-22 - [13C]H4 3.914e-22 3.921e-22 -21.407 -21.407 0.001 (0) + O2 0.000e+00 0.000e+00 -65.076 -65.076 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.475 -67.475 0.001 (0) +[13C](-4) 2.644e-23 + [13C]H4 2.644e-23 2.648e-23 -22.578 -22.577 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.587e-08 4.594e-08 -7.339 -7.338 0.001 (0) @@ -10965,56 +10965,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.474e-33 - [14C]H4 1.474e-33 1.477e-33 -32.831 -32.831 0.001 (0) +[14C](-4) 9.959e-35 + [14C]H4 9.959e-35 9.975e-35 -34.002 -34.001 0.001 (0) [14C](4) 2.472e-16 H[14C]O3- 1.997e-16 1.827e-16 -15.700 -15.738 -0.039 (0) [14C]O2 4.155e-17 4.161e-17 -16.381 -16.381 0.001 (0) CaH[14C]O3+ 4.216e-18 3.868e-18 -17.375 -17.413 -0.037 (0) - H[14C]O2[18O]- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) - H[14C]O[18O]O- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) H[14C][18O]O2- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + H[14C]O[18O]O- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + H[14C]O2[18O]- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) Ca[14C]O3 2.311e-19 2.315e-19 -18.636 -18.635 0.001 (0) [14C]O[18O] 1.728e-19 1.730e-19 -18.763 -18.762 0.001 (0) [14C]O3-2 1.186e-19 8.306e-20 -18.926 -19.081 -0.155 (0) CaH[14C]O2[18O]+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) - CaH[14C]O[18O]O+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) CaH[14C][18O]O2+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) + CaH[14C]O[18O]O+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) Ca[14C]O2[18O] 1.383e-21 1.386e-21 -20.859 -20.858 0.001 (0) - H[14C]O[18O]2- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) H[14C][18O]2O- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) H[14C][18O]O[18O]- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) + H[14C]O[18O]2- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) [14C]O2[18O]-2 7.097e-22 4.972e-22 -21.149 -21.303 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.060 -68.060 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.062 -71.061 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.475 -67.475 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.476 -70.476 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 + [13C]H4(g) -19.72 -22.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -29.97 -32.83 -2.86 [14C]H4 + [14C]H4(g) -31.14 -34.00 -2.86 [14C]H4 [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.06 -2.29 [18O]2 + [18O]2(g) -68.19 -70.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11028,14 +11028,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.59 -19.45 -2.86 CH4 + CH4(g) -17.76 -20.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.21 -13.36 -3.15 H2 + H2(g) -10.50 -13.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.77 -65.66 -2.89 O2 - O[18O](g) -65.47 -68.36 -2.89 O[18O] + O2(g) -62.18 -65.08 -2.89 O2 + O[18O](g) -64.88 -67.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11059,6 +11059,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 46. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11144,14 +11150,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6011e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7528e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.176e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11169,16 +11175,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.928 Adjusted to redox equilibrium + pe = -1.663 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 58 + Iterations = 141 (242 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11190,15 +11196,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.216e-20 - CH4 8.216e-20 8.229e-20 -19.085 -19.085 0.001 (0) +C(-4) 6.150e-22 + CH4 6.150e-22 6.160e-22 -21.211 -21.210 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -11206,9 +11212,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -11216,81 +11222,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.075e-13 - H2 5.375e-14 5.384e-14 -13.270 -13.269 0.001 (0) +H(0) 3.162e-14 + H2 1.581e-14 1.584e-14 -13.801 -13.800 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.845 -65.844 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.244 -68.243 0.001 (0) -[13C](-4) 9.101e-22 - [13C]H4 9.101e-22 9.116e-22 -21.041 -21.040 0.001 (0) + O2 0.000e+00 0.000e+00 -64.782 -64.781 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.181 -67.180 0.001 (0) +[13C](-4) 6.812e-24 + [13C]H4 6.812e-24 6.824e-24 -23.167 -23.166 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-08 4.594e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.158e-33 - [14C]H4 3.158e-33 3.163e-33 -32.501 -32.500 0.001 (0) +[14C](-4) 2.364e-35 + [14C]H4 2.364e-35 2.368e-35 -34.626 -34.626 0.001 (0) [14C](4) 2.277e-16 H[14C]O3- 1.839e-16 1.683e-16 -15.735 -15.774 -0.039 (0) [14C]O2 3.827e-17 3.834e-17 -16.417 -16.416 0.001 (0) CaH[14C]O3+ 3.884e-18 3.563e-18 -17.411 -17.448 -0.037 (0) - H[14C]O2[18O]- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) - H[14C]O[18O]O- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) H[14C][18O]O2- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + H[14C]O[18O]O- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + H[14C]O2[18O]- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) Ca[14C]O3 2.129e-19 2.133e-19 -18.672 -18.671 0.001 (0) [14C]O[18O] 1.592e-19 1.594e-19 -18.798 -18.797 0.001 (0) [14C]O3-2 1.092e-19 7.652e-20 -18.962 -19.116 -0.155 (0) CaH[14C]O2[18O]+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) - CaH[14C]O[18O]O+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) CaH[14C][18O]O2+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) + CaH[14C]O[18O]O+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) Ca[14C]O2[18O] 1.275e-21 1.277e-21 -20.895 -20.894 0.001 (0) + H[14C][18O]O[18O]- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) H[14C]O[18O]2- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) H[14C][18O]2O- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) - H[14C][18O]O[18O]- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) [14C]O2[18O]-2 6.538e-22 4.580e-22 -21.185 -21.339 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.244 -68.243 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.245 -71.244 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.181 -67.180 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.182 -70.181 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.18 -21.04 -2.86 [13C]H4 + [13C]H4(g) -20.31 -23.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 - [14C]H4(g) -29.64 -32.50 -2.86 [14C]H4 + [14C]H4(g) -31.77 -34.63 -2.86 [14C]H4 [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] - [18O]2(g) -68.95 -71.24 -2.29 [18O]2 + [18O]2(g) -67.89 -70.18 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11304,14 +11310,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.22 -19.08 -2.86 CH4 + CH4(g) -18.35 -21.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.12 -13.27 -3.15 H2 + H2(g) -10.65 -13.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.95 -65.84 -2.89 O2 - O[18O](g) -65.65 -68.54 -2.89 O[18O] + O2(g) -61.89 -64.78 -2.89 O2 + O[18O](g) -64.59 -67.48 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11420,14 +11426,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6854e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6772e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11445,16 +11451,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.845 Adjusted to redox equilibrium + pe = -1.739 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.316e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 55 + Iterations = 85 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11466,25 +11472,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.773e-20 - CH4 1.773e-20 1.775e-20 -19.751 -19.751 0.001 (0) +C(-4) 2.532e-21 + CH4 2.532e-21 2.536e-21 -20.597 -20.596 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -11492,50 +11498,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.327e-14 - H2 3.663e-14 3.669e-14 -13.436 -13.435 0.001 (0) +H(0) 4.504e-14 + H2 2.252e-14 2.256e-14 -13.647 -13.647 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.512 -65.511 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.911 -67.910 0.001 (0) -[13C](-4) 1.964e-22 - [13C]H4 1.964e-22 1.967e-22 -21.707 -21.706 0.001 (0) + O2 0.000e+00 0.000e+00 -65.089 -65.088 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.488 -67.487 0.001 (0) +[13C](-4) 2.805e-23 + [13C]H4 2.805e-23 2.810e-23 -22.552 -22.551 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 6.276e-34 - [14C]H4 6.276e-34 6.286e-34 -33.202 -33.202 0.001 (0) +[14C](-4) 8.965e-35 + [14C]H4 8.965e-35 8.980e-35 -34.047 -34.047 0.001 (0) [14C](4) 2.098e-16 H[14C]O3- 1.694e-16 1.550e-16 -15.771 -15.810 -0.039 (0) [14C]O2 3.526e-17 3.532e-17 -16.453 -16.452 0.001 (0) CaH[14C]O3+ 3.578e-18 3.282e-18 -17.446 -17.484 -0.037 (0) - H[14C]O2[18O]- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) - H[14C]O[18O]O- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) H[14C][18O]O2- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + H[14C]O[18O]O- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + H[14C]O2[18O]- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) Ca[14C]O3 1.962e-19 1.965e-19 -18.707 -18.707 0.001 (0) [14C]O[18O] 1.466e-19 1.469e-19 -18.834 -18.833 0.001 (0) [14C]O3-2 1.006e-19 7.049e-20 -18.997 -19.152 -0.155 (0) CaH[14C]O2[18O]+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) - CaH[14C]O[18O]O+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) CaH[14C][18O]O2+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) + CaH[14C]O[18O]O+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) Ca[14C]O2[18O] 1.174e-21 1.176e-21 -20.930 -20.930 0.001 (0) H[14C]O[18O]2- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) H[14C][18O]2O- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) @@ -11544,29 +11550,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.911 -67.910 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.912 -70.911 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.488 -67.487 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.489 -70.488 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.85 -21.71 -2.86 [13C]H4 + [13C]H4(g) -19.69 -22.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 - [14C]H4(g) -30.34 -33.20 -2.86 [14C]H4 + [14C]H4(g) -31.19 -34.05 -2.86 [14C]H4 [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] - [18O]2(g) -68.62 -70.91 -2.29 [18O]2 + [18O]2(g) -68.20 -70.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11580,14 +11586,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.89 -19.75 -2.86 CH4 + CH4(g) -17.74 -20.60 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.29 -13.44 -3.15 H2 + H2(g) -10.50 -13.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.62 -65.51 -2.89 O2 - O[18O](g) -65.32 -68.21 -2.89 O[18O] + O2(g) -62.20 -65.09 -2.89 O2 + O[18O](g) -64.90 -67.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11611,12 +11617,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 48. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11702,14 +11702,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6611e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.719e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.5527e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.7732e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.5495e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11727,16 +11727,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.895 Adjusted to redox equilibrium + pe = -1.898 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 65 (166 overall) + Iterations = 62 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11748,14 +11748,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.432e-20 - CH4 4.432e-20 4.439e-20 -19.353 -19.353 0.001 (0) +C(-4) 4.671e-20 + CH4 4.671e-20 4.679e-20 -19.331 -19.330 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -11764,9 +11764,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -11774,23 +11774,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.213e-14 - H2 4.607e-14 4.614e-14 -13.337 -13.336 0.001 (0) +H(0) 9.335e-14 + H2 4.668e-14 4.675e-14 -13.331 -13.330 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.711 -65.710 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.110 -68.109 0.001 (0) -[13C](-4) 4.910e-22 - [13C]H4 4.910e-22 4.918e-22 -21.309 -21.308 0.001 (0) + O2 0.000e+00 0.000e+00 -65.722 -65.721 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.121 -68.120 0.001 (0) +[13C](-4) 5.175e-22 + [13C]H4 5.175e-22 5.184e-22 -21.286 -21.285 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) @@ -11799,56 +11799,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.446e-33 - [14C]H4 1.446e-33 1.448e-33 -32.840 -32.839 0.001 (0) +[14C](-4) 1.524e-33 + [14C]H4 1.524e-33 1.526e-33 -32.817 -32.816 0.001 (0) [14C](4) 1.932e-16 H[14C]O3- 1.561e-16 1.428e-16 -15.807 -15.845 -0.039 (0) [14C]O2 3.248e-17 3.253e-17 -16.488 -16.488 0.001 (0) CaH[14C]O3+ 3.296e-18 3.024e-18 -17.482 -17.519 -0.037 (0) - H[14C]O2[18O]- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) - H[14C]O[18O]O- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) H[14C][18O]O2- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + H[14C]O[18O]O- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + H[14C]O2[18O]- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) Ca[14C]O3 1.807e-19 1.810e-19 -18.743 -18.742 0.001 (0) [14C]O[18O] 1.351e-19 1.353e-19 -18.869 -18.869 0.001 (0) [14C]O3-2 9.270e-20 6.494e-20 -19.033 -19.187 -0.155 (0) CaH[14C]O2[18O]+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) - CaH[14C]O[18O]O+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) CaH[14C][18O]O2+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) + CaH[14C]O[18O]O+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) Ca[14C]O2[18O] 1.082e-21 1.083e-21 -20.966 -20.965 0.001 (0) - H[14C]O[18O]2- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) H[14C][18O]2O- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) H[14C][18O]O[18O]- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) + H[14C]O[18O]2- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) [14C]O2[18O]-2 5.549e-22 3.887e-22 -21.256 -21.410 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.110 -68.109 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.111 -71.110 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.121 -68.120 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.122 -71.121 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.45 -21.31 -2.86 [13C]H4 + [13C]H4(g) -18.43 -21.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 - [14C]H4(g) -29.98 -32.84 -2.86 [14C]H4 + [14C]H4(g) -29.96 -32.82 -2.86 [14C]H4 [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] - [18O]2(g) -68.82 -71.11 -2.29 [18O]2 + [18O]2(g) -68.83 -71.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11862,14 +11862,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.49 -19.35 -2.86 CH4 + CH4(g) -16.47 -19.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.19 -13.34 -3.15 H2 + H2(g) -10.18 -13.33 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.82 -65.71 -2.89 O2 - O[18O](g) -65.52 -68.41 -2.89 O[18O] + O2(g) -62.83 -65.72 -2.89 O2 + O[18O](g) -65.53 -68.42 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11893,6 +11893,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 49. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11978,14 +11984,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8272e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7465e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6209e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12003,16 +12009,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.930 Adjusted to redox equilibrium + pe = -1.856 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 62 + Iterations = 120 (221 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12024,25 +12030,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.431e-20 - CH4 8.431e-20 8.445e-20 -19.074 -19.073 0.001 (0) +C(-4) 2.172e-20 + CH4 2.172e-20 2.176e-20 -19.663 -19.662 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -12050,81 +12056,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.082e-13 - H2 5.410e-14 5.419e-14 -13.267 -13.266 0.001 (0) +H(0) 7.709e-14 + H2 3.854e-14 3.861e-14 -13.414 -13.413 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.850 -65.850 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.249 -68.249 0.001 (0) -[13C](-4) 9.341e-22 - [13C]H4 9.341e-22 9.356e-22 -21.030 -21.029 0.001 (0) + O2 0.000e+00 0.000e+00 -65.556 -65.555 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.955 -67.954 0.001 (0) +[13C](-4) 2.407e-22 + [13C]H4 2.407e-22 2.411e-22 -21.619 -21.618 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.533e-33 - [14C]H4 2.533e-33 2.538e-33 -32.596 -32.596 0.001 (0) +[14C](-4) 6.528e-34 + [14C]H4 6.528e-34 6.538e-34 -33.185 -33.185 0.001 (0) [14C](4) 1.780e-16 H[14C]O3- 1.438e-16 1.316e-16 -15.842 -15.881 -0.039 (0) [14C]O2 2.992e-17 2.997e-17 -16.524 -16.523 0.001 (0) CaH[14C]O3+ 3.037e-18 2.786e-18 -17.518 -17.555 -0.037 (0) - H[14C]O2[18O]- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) - H[14C]O[18O]O- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) H[14C][18O]O2- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + H[14C]O[18O]O- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + H[14C]O2[18O]- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) Ca[14C]O3 1.665e-19 1.667e-19 -18.779 -18.778 0.001 (0) [14C]O[18O] 1.244e-19 1.246e-19 -18.905 -18.904 0.001 (0) [14C]O3-2 8.540e-20 5.982e-20 -19.069 -19.223 -0.155 (0) CaH[14C]O2[18O]+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) - CaH[14C]O[18O]O+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) CaH[14C][18O]O2+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) + CaH[14C]O[18O]O+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) Ca[14C]O2[18O] 9.964e-22 9.981e-22 -21.002 -21.001 0.001 (0) + H[14C][18O]O[18O]- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) H[14C]O[18O]2- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) H[14C][18O]2O- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) - H[14C][18O]O[18O]- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) [14C]O2[18O]-2 5.111e-22 3.581e-22 -21.291 -21.446 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.249 -68.249 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.250 -71.250 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.955 -67.954 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.956 -70.955 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.17 -21.03 -2.86 [13C]H4 + [13C]H4(g) -18.76 -21.62 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -29.74 -32.60 -2.86 [14C]H4 + [14C]H4(g) -30.32 -33.18 -2.86 [14C]H4 [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] - [18O]2(g) -68.96 -71.25 -2.29 [18O]2 + [18O]2(g) -68.66 -70.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12138,14 +12144,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.21 -19.07 -2.86 CH4 + CH4(g) -16.80 -19.66 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.12 -13.27 -3.15 H2 + H2(g) -10.26 -13.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.96 -65.85 -2.89 O2 - O[18O](g) -65.66 -68.55 -2.89 O[18O] + O2(g) -62.66 -65.56 -2.89 O2 + O[18O](g) -65.36 -68.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12254,14 +12260,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6657e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7226e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4544e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6542e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12279,16 +12285,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.851 Adjusted to redox equilibrium + pe = -1.653 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12300,15 +12306,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.973e-20 - CH4 1.973e-20 1.976e-20 -19.705 -19.704 0.001 (0) +C(-4) 5.161e-22 + CH4 5.161e-22 5.170e-22 -21.287 -21.287 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -12316,9 +12322,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -12326,50 +12332,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.526e-14 - H2 3.763e-14 3.769e-14 -13.424 -13.424 0.001 (0) +H(0) 3.027e-14 + H2 1.513e-14 1.516e-14 -13.820 -13.819 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.535 -65.534 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.934 -67.933 0.001 (0) -[13C](-4) 2.186e-22 - [13C]H4 2.186e-22 2.189e-22 -21.660 -21.660 0.001 (0) + O2 0.000e+00 0.000e+00 -64.744 -64.743 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.143 -67.142 0.001 (0) +[13C](-4) 5.718e-24 + [13C]H4 5.718e-24 5.728e-24 -23.243 -23.242 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.461e-34 - [14C]H4 5.461e-34 5.470e-34 -33.263 -33.262 0.001 (0) +[14C](-4) 1.429e-35 + [14C]H4 1.429e-35 1.431e-35 -34.845 -34.844 0.001 (0) [14C](4) 1.640e-16 H[14C]O3- 1.325e-16 1.212e-16 -15.878 -15.917 -0.039 (0) [14C]O2 2.757e-17 2.761e-17 -16.560 -16.559 0.001 (0) CaH[14C]O3+ 2.797e-18 2.566e-18 -17.553 -17.591 -0.037 (0) - H[14C]O2[18O]- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) - H[14C]O[18O]O- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) H[14C][18O]O2- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + H[14C]O[18O]O- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + H[14C]O2[18O]- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) Ca[14C]O3 1.534e-19 1.536e-19 -18.814 -18.814 0.001 (0) [14C]O[18O] 1.146e-19 1.148e-19 -18.941 -18.940 0.001 (0) [14C]O3-2 7.867e-20 5.511e-20 -19.104 -19.259 -0.155 (0) CaH[14C]O2[18O]+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) - CaH[14C]O[18O]O+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) CaH[14C][18O]O2+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) + CaH[14C]O[18O]O+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) Ca[14C]O2[18O] 9.179e-22 9.194e-22 -21.037 -21.036 0.001 (0) H[14C]O[18O]2- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) H[14C][18O]2O- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) @@ -12378,29 +12384,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.934 -67.933 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.935 -70.934 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.143 -67.142 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.144 -70.143 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.80 -21.66 -2.86 [13C]H4 + [13C]H4(g) -20.38 -23.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 - [14C]H4(g) -30.40 -33.26 -2.86 [14C]H4 + [14C]H4(g) -31.98 -34.84 -2.86 [14C]H4 [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] - [18O]2(g) -68.64 -70.93 -2.29 [18O]2 + [18O]2(g) -67.85 -70.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12414,14 +12420,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.84 -19.70 -2.86 CH4 + CH4(g) -18.43 -21.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.27 -13.42 -3.15 H2 + H2(g) -10.67 -13.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.64 -65.53 -2.89 O2 - O[18O](g) -65.34 -68.23 -2.89 O[18O] + O2(g) -61.85 -64.74 -2.89 O2 + O[18O](g) -64.55 -67.44 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12445,6 +12451,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 51. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -12530,14 +12542,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6761e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7342e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.3315e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.954e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12555,16 +12567,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.884 Adjusted to redox equilibrium + pe = -1.729 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 53 + Iterations = 130 (231 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12576,25 +12588,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.605e-20 - CH4 3.605e-20 3.610e-20 -19.443 -19.442 0.001 (0) +C(-4) 2.072e-21 + CH4 2.072e-21 2.075e-21 -20.684 -20.683 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -12602,23 +12614,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.749e-14 - H2 4.375e-14 4.382e-14 -13.359 -13.358 0.001 (0) +H(0) 4.284e-14 + H2 2.142e-14 2.146e-14 -13.669 -13.668 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.666 -65.665 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.065 -68.064 0.001 (0) -[13C](-4) 3.994e-22 - [13C]H4 3.994e-22 4.000e-22 -21.399 -21.398 0.001 (0) + O2 0.000e+00 0.000e+00 -65.046 -65.045 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.445 -67.444 0.001 (0) +[13C](-4) 2.296e-23 + [13C]H4 2.296e-23 2.299e-23 -22.639 -22.638 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) @@ -12627,56 +12639,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.192e-34 - [14C]H4 9.192e-34 9.207e-34 -33.037 -33.036 0.001 (0) +[14C](-4) 5.284e-35 + [14C]H4 5.284e-35 5.293e-35 -34.277 -34.276 0.001 (0) [14C](4) 1.511e-16 H[14C]O3- 1.220e-16 1.117e-16 -15.913 -15.952 -0.039 (0) [14C]O2 2.539e-17 2.544e-17 -16.595 -16.595 0.001 (0) CaH[14C]O3+ 2.577e-18 2.364e-18 -17.589 -17.626 -0.037 (0) - H[14C]O2[18O]- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) - H[14C]O[18O]O- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) H[14C][18O]O2- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + H[14C]O[18O]O- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + H[14C]O2[18O]- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) Ca[14C]O3 1.413e-19 1.415e-19 -18.850 -18.849 0.001 (0) [14C]O[18O] 1.056e-19 1.058e-19 -18.976 -18.976 0.001 (0) [14C]O3-2 7.247e-20 5.077e-20 -19.140 -19.294 -0.155 (0) CaH[14C]O2[18O]+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) - CaH[14C]O[18O]O+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) CaH[14C][18O]O2+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) + CaH[14C]O[18O]O+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) Ca[14C]O2[18O] 8.456e-22 8.470e-22 -21.073 -21.072 0.001 (0) - H[14C]O[18O]2- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) H[14C][18O]2O- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) H[14C][18O]O[18O]- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) + H[14C]O[18O]2- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) [14C]O2[18O]-2 4.338e-22 3.039e-22 -21.363 -21.517 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.065 -68.064 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.066 -71.065 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.445 -67.444 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.446 -70.445 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.54 -21.40 -2.86 [13C]H4 + [13C]H4(g) -19.78 -22.64 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 - [14C]H4(g) -30.18 -33.04 -2.86 [14C]H4 + [14C]H4(g) -31.42 -34.28 -2.86 [14C]H4 [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.07 -2.29 [18O]2 + [18O]2(g) -68.15 -70.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12690,14 +12702,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.58 -19.44 -2.86 CH4 + CH4(g) -17.82 -20.68 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.21 -13.36 -3.15 H2 + H2(g) -10.52 -13.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.77 -65.67 -2.89 O2 - O[18O](g) -65.47 -68.37 -2.89 O[18O] + O2(g) -62.15 -65.04 -2.89 O2 + O[18O](g) -64.85 -67.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12721,6 +12733,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 52. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -12806,14 +12824,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6332e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7574e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.8834e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.4385e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12831,16 +12849,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.808 Adjusted to redox equilibrium + pe = -1.658 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 91 + Iterations = 69 (170 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12852,15 +12870,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.033e-21 - CH4 9.033e-21 9.048e-21 -20.044 -20.043 0.001 (0) +C(-4) 5.618e-22 + CH4 5.618e-22 5.628e-22 -21.250 -21.250 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -12868,9 +12886,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -12878,81 +12896,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.190e-14 - H2 3.095e-14 3.100e-14 -13.509 -13.509 0.001 (0) +H(0) 3.091e-14 + H2 1.546e-14 1.548e-14 -13.811 -13.810 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.365 -65.365 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.764 -67.764 0.001 (0) -[13C](-4) 1.001e-22 - [13C]H4 1.001e-22 1.002e-22 -22.000 -21.999 0.001 (0) + O2 0.000e+00 0.000e+00 -64.762 -64.761 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) +[13C](-4) 6.225e-24 + [13C]H4 6.225e-24 6.235e-24 -23.206 -23.205 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.122e-34 - [14C]H4 2.122e-34 2.126e-34 -33.673 -33.673 0.001 (0) +[14C](-4) 1.320e-35 + [14C]H4 1.320e-35 1.322e-35 -34.879 -34.879 0.001 (0) [14C](4) 1.392e-16 H[14C]O3- 1.124e-16 1.029e-16 -15.949 -15.988 -0.039 (0) [14C]O2 2.339e-17 2.343e-17 -16.631 -16.630 0.001 (0) CaH[14C]O3+ 2.374e-18 2.178e-18 -17.625 -17.662 -0.037 (0) - H[14C]O2[18O]- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) - H[14C]O[18O]O- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) H[14C][18O]O2- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + H[14C]O[18O]O- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + H[14C]O2[18O]- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) Ca[14C]O3 1.301e-19 1.304e-19 -18.886 -18.885 0.001 (0) [14C]O[18O] 9.728e-20 9.744e-20 -19.012 -19.011 0.001 (0) [14C]O3-2 6.676e-20 4.677e-20 -19.175 -19.330 -0.155 (0) CaH[14C]O2[18O]+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) - CaH[14C]O[18O]O+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) CaH[14C][18O]O2+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) + CaH[14C]O[18O]O+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) Ca[14C]O2[18O] 7.790e-22 7.803e-22 -21.108 -21.108 0.001 (0) + H[14C][18O]O[18O]- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) H[14C]O[18O]2- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) H[14C][18O]2O- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) - H[14C][18O]O[18O]- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) [14C]O2[18O]-2 3.996e-22 2.800e-22 -21.398 -21.553 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.764 -67.764 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.765 -70.765 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.162 -70.161 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.14 -22.00 -2.86 [13C]H4 + [13C]H4(g) -20.35 -23.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -30.81 -33.67 -2.86 [14C]H4 + [14C]H4(g) -32.02 -34.88 -2.86 [14C]H4 [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] - [18O]2(g) -68.47 -70.76 -2.29 [18O]2 + [18O]2(g) -67.87 -70.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12966,14 +12984,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.18 -20.04 -2.86 CH4 + CH4(g) -18.39 -21.25 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.36 -13.51 -3.15 H2 + H2(g) -10.66 -13.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.47 -65.36 -2.89 O2 - O[18O](g) -65.17 -68.06 -2.89 O[18O] + O2(g) -61.87 -64.76 -2.89 O2 + O[18O](g) -64.57 -67.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12997,12 +13015,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 53. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13088,14 +13100,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5992e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5854e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13113,16 +13125,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.821 Adjusted to redox equilibrium + pe = -1.323 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 102 (203 overall) + Iterations = 65 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13134,25 +13146,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.138e-20 - CH4 1.138e-20 1.140e-20 -19.944 -19.943 0.001 (0) +C(-4) 1.189e-24 + CH4 1.189e-24 1.191e-24 -23.925 -23.924 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -13160,50 +13172,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.559e-14 - H2 3.279e-14 3.285e-14 -13.484 -13.484 0.001 (0) +H(0) 6.630e-15 + H2 3.315e-15 3.321e-15 -14.480 -14.479 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.415 -65.415 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.814 -67.814 0.001 (0) -[13C](-4) 1.261e-22 - [13C]H4 1.261e-22 1.263e-22 -21.899 -21.899 0.001 (0) + O2 0.000e+00 0.000e+00 -63.425 -63.424 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.824 -65.823 0.001 (0) +[13C](-4) 1.317e-26 + [13C]H4 1.317e-26 1.319e-26 -25.880 -25.880 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.463e-34 - [14C]H4 2.463e-34 2.467e-34 -33.609 -33.608 0.001 (0) +[14C](-4) 2.572e-38 + [14C]H4 2.572e-38 2.577e-38 -37.590 -37.589 0.001 (0) [14C](4) 1.282e-16 H[14C]O3- 1.036e-16 9.475e-17 -15.985 -16.023 -0.039 (0) [14C]O2 2.155e-17 2.159e-17 -16.667 -16.666 0.001 (0) CaH[14C]O3+ 2.187e-18 2.006e-18 -17.660 -17.698 -0.037 (0) - H[14C]O2[18O]- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) - H[14C]O[18O]O- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) H[14C][18O]O2- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + H[14C]O[18O]O- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + H[14C]O2[18O]- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) Ca[14C]O3 1.199e-19 1.201e-19 -18.921 -18.920 0.001 (0) [14C]O[18O] 8.962e-20 8.976e-20 -19.048 -19.047 0.001 (0) [14C]O3-2 6.150e-20 4.309e-20 -19.211 -19.366 -0.155 (0) CaH[14C]O2[18O]+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) - CaH[14C]O[18O]O+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) CaH[14C][18O]O2+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) + CaH[14C]O[18O]O+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) Ca[14C]O2[18O] 7.176e-22 7.188e-22 -21.144 -21.143 0.001 (0) H[14C]O[18O]2- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) H[14C][18O]2O- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) @@ -13212,29 +13224,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.814 -67.814 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.815 -70.815 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.824 -65.823 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -68.825 -68.824 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.04 -21.90 -2.86 [13C]H4 + [13C]H4(g) -23.02 -25.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 - [14C]H4(g) -30.75 -33.61 -2.86 [14C]H4 + [14C]H4(g) -34.73 -37.59 -2.86 [14C]H4 [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] - [18O]2(g) -68.52 -70.81 -2.29 [18O]2 + [18O]2(g) -66.53 -68.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13248,14 +13260,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.08 -19.94 -2.86 CH4 + CH4(g) -21.06 -23.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.33 -13.48 -3.15 H2 + H2(g) -11.33 -14.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.52 -65.41 -2.89 O2 - O[18O](g) -65.22 -68.11 -2.89 O[18O] + O2(g) -60.53 -63.42 -2.89 O2 + O[18O](g) -63.23 -66.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13279,6 +13291,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 54. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13364,14 +13382,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7167e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.57e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13389,16 +13407,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.862 Adjusted to redox equilibrium + pe = -1.682 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 + Iterations = 57 (158 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13410,14 +13428,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.418e-20 - CH4 2.418e-20 2.422e-20 -19.617 -19.616 0.001 (0) +C(-4) 8.730e-22 + CH4 8.730e-22 8.745e-22 -21.059 -21.058 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -13426,9 +13444,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -13436,23 +13454,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.918e-14 - H2 3.959e-14 3.966e-14 -13.402 -13.402 0.001 (0) +H(0) 3.452e-14 + H2 1.726e-14 1.729e-14 -13.763 -13.762 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.579 -65.578 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.978 -67.977 0.001 (0) -[13C](-4) 2.679e-22 - [13C]H4 2.679e-22 2.684e-22 -21.572 -21.571 0.001 (0) + O2 0.000e+00 0.000e+00 -64.858 -64.857 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.257 -67.256 0.001 (0) +[13C](-4) 9.674e-24 + [13C]H4 9.674e-24 9.690e-24 -23.014 -23.014 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) @@ -13461,56 +13479,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.821e-34 - [14C]H4 4.821e-34 4.829e-34 -33.317 -33.316 0.001 (0) +[14C](-4) 1.741e-35 + [14C]H4 1.741e-35 1.743e-35 -34.759 -34.759 0.001 (0) [14C](4) 1.181e-16 H[14C]O3- 9.541e-17 8.729e-17 -16.020 -16.059 -0.039 (0) [14C]O2 1.985e-17 1.989e-17 -16.702 -16.701 0.001 (0) CaH[14C]O3+ 2.015e-18 1.848e-18 -17.696 -17.733 -0.037 (0) - H[14C]O2[18O]- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) - H[14C]O[18O]O- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) H[14C][18O]O2- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + H[14C]O[18O]O- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + H[14C]O2[18O]- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) Ca[14C]O3 1.105e-19 1.106e-19 -18.957 -18.956 0.001 (0) [14C]O[18O] 8.256e-20 8.269e-20 -19.083 -19.083 0.001 (0) [14C]O3-2 5.666e-20 3.969e-20 -19.247 -19.401 -0.155 (0) CaH[14C]O2[18O]+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) - CaH[14C]O[18O]O+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) CaH[14C][18O]O2+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) + CaH[14C]O[18O]O+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) Ca[14C]O2[18O] 6.611e-22 6.622e-22 -21.180 -21.179 0.001 (0) - H[14C]O[18O]2- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) H[14C][18O]2O- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) H[14C][18O]O[18O]- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) + H[14C]O[18O]2- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) [14C]O2[18O]-2 3.391e-22 2.376e-22 -21.470 -21.624 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.978 -67.977 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.979 -70.978 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.257 -67.256 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.258 -70.257 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.71 -21.57 -2.86 [13C]H4 + [13C]H4(g) -20.15 -23.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 - [14C]H4(g) -30.46 -33.32 -2.86 [14C]H4 + [14C]H4(g) -31.90 -34.76 -2.86 [14C]H4 [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] - [18O]2(g) -68.69 -70.98 -2.29 [18O]2 + [18O]2(g) -67.97 -70.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13524,14 +13542,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.76 -19.62 -2.86 CH4 + CH4(g) -18.20 -21.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.25 -13.40 -3.15 H2 + H2(g) -10.61 -13.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.69 -65.58 -2.89 O2 - O[18O](g) -65.39 -68.28 -2.89 O[18O] + O2(g) -61.96 -64.86 -2.89 O2 + O[18O](g) -64.66 -67.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13555,6 +13573,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 55. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13640,14 +13664,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6732e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6622e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13665,16 +13689,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.893 Adjusted to redox equilibrium + pe = -1.671 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 96 + Iterations = 90 (191 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13686,25 +13710,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.323e-20 - CH4 4.323e-20 4.330e-20 -19.364 -19.363 0.001 (0) +C(-4) 7.222e-22 + CH4 7.222e-22 7.234e-22 -21.141 -21.141 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -13712,81 +13736,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.156e-14 - H2 4.578e-14 4.586e-14 -13.339 -13.339 0.001 (0) +H(0) 3.292e-14 + H2 1.646e-14 1.649e-14 -13.784 -13.783 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.705 -65.705 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.104 -68.104 0.001 (0) -[13C](-4) 4.791e-22 - [13C]H4 4.791e-22 4.799e-22 -21.320 -21.319 0.001 (0) + O2 0.000e+00 0.000e+00 -64.817 -64.816 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.216 -67.215 0.001 (0) +[13C](-4) 8.003e-24 + [13C]H4 8.003e-24 8.016e-24 -23.097 -23.096 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.941e-34 - [14C]H4 7.941e-34 7.954e-34 -33.100 -33.099 0.001 (0) +[14C](-4) 1.326e-35 + [14C]H4 1.326e-35 1.329e-35 -34.877 -34.877 0.001 (0) [14C](4) 1.088e-16 H[14C]O3- 8.790e-17 8.041e-17 -16.056 -16.095 -0.039 (0) [14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001 (0) CaH[14C]O3+ 1.856e-18 1.703e-18 -17.731 -17.769 -0.037 (0) - H[14C]O2[18O]- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) - H[14C]O[18O]O- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) H[14C][18O]O2- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + H[14C]O[18O]O- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + H[14C]O2[18O]- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) Ca[14C]O3 1.018e-19 1.019e-19 -18.992 -18.992 0.001 (0) [14C]O[18O] 7.605e-20 7.618e-20 -19.119 -19.118 0.001 (0) [14C]O3-2 5.220e-20 3.657e-20 -19.282 -19.437 -0.155 (0) CaH[14C]O2[18O]+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) - CaH[14C]O[18O]O+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) CaH[14C][18O]O2+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) + CaH[14C]O[18O]O+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) Ca[14C]O2[18O] 6.090e-22 6.100e-22 -21.215 -21.215 0.001 (0) + H[14C][18O]O[18O]- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) H[14C]O[18O]2- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) H[14C][18O]2O- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) - H[14C][18O]O[18O]- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) [14C]O2[18O]-2 3.124e-22 2.189e-22 -21.505 -21.660 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.104 -68.104 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.105 -71.105 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.216 -67.215 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.217 -70.216 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.46 -21.32 -2.86 [13C]H4 + [13C]H4(g) -20.24 -23.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 - [14C]H4(g) -30.24 -33.10 -2.86 [14C]H4 + [14C]H4(g) -32.02 -34.88 -2.86 [14C]H4 [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] - [18O]2(g) -68.81 -71.10 -2.29 [18O]2 + [18O]2(g) -67.93 -70.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13800,14 +13824,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.50 -19.36 -2.86 CH4 + CH4(g) -18.28 -21.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.19 -13.34 -3.15 H2 + H2(g) -10.63 -13.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.81 -65.70 -2.89 O2 - O[18O](g) -65.51 -68.40 -2.89 O[18O] + O2(g) -61.92 -64.82 -2.89 O2 + O[18O](g) -64.62 -67.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13831,6 +13855,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 56. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13916,14 +13946,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6446e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7669e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.632e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6431e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13941,16 +13971,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.993 Adjusted to redox equilibrium + pe = -1.881 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 79 + Iterations = 75 (176 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13962,15 +13992,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.725e-19 - CH4 2.725e-19 2.730e-19 -18.565 -18.564 0.001 (0) +C(-4) 3.469e-20 + CH4 3.469e-20 3.475e-20 -19.460 -19.459 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -13978,9 +14008,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -13988,50 +14018,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.451e-13 - H2 7.254e-14 7.266e-14 -13.139 -13.139 0.001 (0) +H(0) 8.666e-14 + H2 4.333e-14 4.340e-14 -13.363 -13.362 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.105 -66.104 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.504 -68.503 0.001 (0) -[13C](-4) 3.020e-21 - [13C]H4 3.020e-21 3.025e-21 -20.520 -20.519 0.001 (0) + O2 0.000e+00 0.000e+00 -65.657 -65.657 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.056 -68.056 0.001 (0) +[13C](-4) 3.844e-22 + [13C]H4 3.844e-22 3.851e-22 -21.415 -21.414 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.611e-33 - [14C]H4 4.611e-33 4.619e-33 -32.336 -32.335 0.001 (0) +[14C](-4) 5.870e-34 + [14C]H4 5.870e-34 5.880e-34 -33.231 -33.231 0.001 (0) [14C](4) 1.002e-16 H[14C]O3- 8.097e-17 7.408e-17 -16.092 -16.130 -0.039 (0) [14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001 (0) CaH[14C]O3+ 1.710e-18 1.569e-18 -17.767 -17.805 -0.037 (0) - H[14C]O2[18O]- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) - H[14C]O[18O]O- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) H[14C][18O]O2- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + H[14C]O[18O]O- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + H[14C]O2[18O]- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) Ca[14C]O3 9.374e-20 9.389e-20 -19.028 -19.027 0.001 (0) [14C]O[18O] 7.006e-20 7.018e-20 -19.155 -19.154 0.001 (0) [14C]O3-2 4.808e-20 3.369e-20 -19.318 -19.473 -0.155 (0) CaH[14C]O2[18O]+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) - CaH[14C]O[18O]O+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) CaH[14C][18O]O2+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) + CaH[14C]O[18O]O+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) Ca[14C]O2[18O] 5.611e-22 5.620e-22 -21.251 -21.250 0.001 (0) H[14C]O[18O]2- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) H[14C][18O]2O- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) @@ -14040,29 +14070,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.504 -68.503 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.505 -71.504 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.056 -68.056 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.058 -71.057 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.66 -20.52 -2.86 [13C]H4 + [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 - [14C]H4(g) -29.48 -32.34 -2.86 [14C]H4 + [14C]H4(g) -30.37 -33.23 -2.86 [14C]H4 [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] - [18O]2(g) -69.21 -71.50 -2.29 [18O]2 + [18O]2(g) -68.77 -71.06 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14076,14 +14106,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.70 -18.56 -2.86 CH4 + CH4(g) -16.60 -19.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.99 -13.14 -3.15 H2 + H2(g) -10.21 -13.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.21 -66.10 -2.89 O2 - O[18O](g) -65.91 -68.80 -2.89 O[18O] + O2(g) -62.76 -65.66 -2.89 O2 + O[18O](g) -65.46 -68.36 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14192,14 +14222,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5483e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5987e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14217,16 +14247,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.040 Adjusted to redox equilibrium + pe = -1.862 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 99 + Iterations = 52 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14238,25 +14268,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.455e-19 - CH4 6.455e-19 6.466e-19 -18.190 -18.189 0.001 (0) +C(-4) 2.404e-20 + CH4 2.404e-20 2.408e-20 -19.619 -19.618 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -14264,23 +14294,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.800e-13 - H2 8.999e-14 9.014e-14 -13.046 -13.045 0.001 (0) +H(0) 7.907e-14 + H2 3.953e-14 3.960e-14 -13.403 -13.402 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.292 -66.292 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.691 -68.691 0.001 (0) -[13C](-4) 7.154e-21 - [13C]H4 7.154e-21 7.165e-21 -20.145 -20.145 0.001 (0) + O2 0.000e+00 0.000e+00 -65.578 -65.577 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.977 -67.976 0.001 (0) +[13C](-4) 2.664e-22 + [13C]H4 2.664e-22 2.668e-22 -21.575 -21.574 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) @@ -14289,56 +14319,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.006e-32 - [14C]H4 1.006e-32 1.008e-32 -31.997 -31.997 0.001 (0) +[14C](-4) 3.747e-34 + [14C]H4 3.747e-34 3.753e-34 -33.426 -33.426 0.001 (0) [14C](4) 9.234e-17 H[14C]O3- 7.459e-17 6.824e-17 -16.127 -16.166 -0.039 (0) [14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001 (0) CaH[14C]O3+ 1.575e-18 1.445e-18 -17.803 -17.840 -0.037 (0) - H[14C]O2[18O]- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) - H[14C]O[18O]O- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) H[14C][18O]O2- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + H[14C]O[18O]O- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + H[14C]O2[18O]- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) Ca[14C]O3 8.635e-20 8.649e-20 -19.064 -19.063 0.001 (0) [14C]O[18O] 6.454e-20 6.465e-20 -19.190 -19.189 0.001 (0) [14C]O3-2 4.430e-20 3.103e-20 -19.354 -19.508 -0.155 (0) CaH[14C]O2[18O]+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) - CaH[14C]O[18O]O+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) CaH[14C][18O]O2+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) + CaH[14C]O[18O]O+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) Ca[14C]O2[18O] 5.169e-22 5.177e-22 -21.287 -21.286 0.001 (0) - H[14C]O[18O]2- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) H[14C][18O]2O- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) H[14C][18O]O[18O]- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) + H[14C]O[18O]2- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) [14C]O2[18O]-2 2.651e-22 1.857e-22 -21.577 -21.731 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.691 -68.691 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.692 -71.692 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.977 -67.976 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.978 -70.977 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.28 -20.14 -2.86 [13C]H4 + [13C]H4(g) -18.71 -21.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 - [14C]H4(g) -29.14 -32.00 -2.86 [14C]H4 + [14C]H4(g) -30.57 -33.43 -2.86 [14C]H4 [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] - [18O]2(g) -69.40 -71.69 -2.29 [18O]2 + [18O]2(g) -68.69 -70.98 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14352,14 +14382,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.33 -18.19 -2.86 CH4 + CH4(g) -16.76 -19.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.90 -13.05 -3.15 H2 + H2(g) -10.25 -13.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.40 -66.29 -2.89 O2 - O[18O](g) -66.10 -68.99 -2.89 O[18O] + O2(g) -62.68 -65.58 -2.89 O2 + O[18O](g) -65.38 -68.28 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14383,6 +14413,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 58. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -14468,14 +14504,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5461e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1435e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14493,16 +14529,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.143 Adjusted to redox equilibrium + pe = -1.995 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 96 + Iterations = 57 (158 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14514,15 +14550,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.282e-18 - CH4 4.282e-18 4.289e-18 -17.368 -17.368 0.001 (0) +C(-4) 2.793e-19 + CH4 2.793e-19 2.798e-19 -18.554 -18.553 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -14530,9 +14566,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -14540,81 +14576,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.889e-13 - H2 1.444e-13 1.447e-13 -12.840 -12.840 0.001 (0) +H(0) 1.460e-13 + H2 7.299e-14 7.311e-14 -13.137 -13.136 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.703 -66.702 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.102 -69.101 0.001 (0) -[13C](-4) 4.746e-20 - [13C]H4 4.746e-20 4.753e-20 -19.324 -19.323 0.001 (0) + O2 0.000e+00 0.000e+00 -66.110 -66.110 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.509 -68.509 0.001 (0) +[13C](-4) 3.095e-21 + [13C]H4 3.095e-21 3.101e-21 -20.509 -20.509 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.149e-32 - [14C]H4 6.149e-32 6.159e-32 -31.211 -31.210 0.001 (0) +[14C](-4) 4.011e-33 + [14C]H4 4.011e-33 4.018e-33 -32.397 -32.396 0.001 (0) [14C](4) 8.507e-17 H[14C]O3- 6.872e-17 6.287e-17 -16.163 -16.202 -0.039 (0) [14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001 (0) CaH[14C]O3+ 1.451e-18 1.331e-18 -17.838 -17.876 -0.037 (0) - H[14C]O2[18O]- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) - H[14C]O[18O]O- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) H[14C][18O]O2- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + H[14C]O[18O]O- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + H[14C]O2[18O]- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) Ca[14C]O3 7.955e-20 7.968e-20 -19.099 -19.099 0.001 (0) [14C]O[18O] 5.946e-20 5.956e-20 -19.226 -19.225 0.001 (0) [14C]O3-2 4.081e-20 2.859e-20 -19.389 -19.544 -0.155 (0) CaH[14C]O2[18O]+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) - CaH[14C]O[18O]O+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) CaH[14C][18O]O2+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) + CaH[14C]O[18O]O+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) Ca[14C]O2[18O] 4.762e-22 4.769e-22 -21.322 -21.322 0.001 (0) + H[14C][18O]O[18O]- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) H[14C]O[18O]2- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) H[14C][18O]2O- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) - H[14C][18O]O[18O]- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) [14C]O2[18O]-2 2.443e-22 1.711e-22 -21.612 -21.767 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.102 -69.101 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.103 -72.103 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.509 -68.509 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.510 -71.510 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.46 -19.32 -2.86 [13C]H4 + [13C]H4(g) -17.65 -20.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -28.35 -31.21 -2.86 [14C]H4 + [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] - [18O]2(g) -69.81 -72.10 -2.29 [18O]2 + [18O]2(g) -69.22 -71.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14628,14 +14664,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.51 -17.37 -2.86 CH4 + CH4(g) -15.69 -18.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.69 -12.84 -3.15 H2 + H2(g) -9.99 -13.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.81 -66.70 -2.89 O2 - O[18O](g) -66.51 -69.40 -2.89 O[18O] + O2(g) -63.22 -66.11 -2.89 O2 + O[18O](g) -65.92 -68.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14659,12 +14695,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 59. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -14750,14 +14780,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6852e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6446e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14775,16 +14805,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.193 Adjusted to redox equilibrium + pe = -2.042 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 113 (214 overall) + Iterations = 64 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14796,25 +14826,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.078e-17 - CH4 1.078e-17 1.080e-17 -16.967 -16.967 0.001 (0) +C(-4) 6.713e-19 + CH4 6.713e-19 6.724e-19 -18.173 -18.172 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -14822,50 +14852,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.639e-13 - H2 1.819e-13 1.822e-13 -12.740 -12.739 0.001 (0) +H(0) 1.818e-13 + H2 9.088e-14 9.103e-14 -13.042 -13.041 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.904 -66.903 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.303 -69.302 0.001 (0) -[13C](-4) 1.195e-19 - [13C]H4 1.195e-19 1.197e-19 -18.923 -18.922 0.001 (0) + O2 0.000e+00 0.000e+00 -66.301 -66.300 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.700 -68.699 0.001 (0) +[13C](-4) 7.439e-21 + [13C]H4 7.439e-21 7.451e-21 -20.128 -20.128 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.426e-31 - [14C]H4 1.426e-31 1.428e-31 -30.846 -30.845 0.001 (0) +[14C](-4) 8.880e-33 + [14C]H4 8.880e-33 8.894e-33 -32.052 -32.051 0.001 (0) [14C](4) 7.837e-17 H[14C]O3- 6.330e-17 5.792e-17 -16.199 -16.237 -0.039 (0) [14C]O2 1.317e-17 1.319e-17 -16.880 -16.880 0.001 (0) CaH[14C]O3+ 1.337e-18 1.226e-18 -17.874 -17.911 -0.037 (0) - H[14C]O2[18O]- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) - H[14C]O[18O]O- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) H[14C][18O]O2- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + H[14C]O[18O]O- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + H[14C]O2[18O]- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) Ca[14C]O3 7.328e-20 7.340e-20 -19.135 -19.134 0.001 (0) [14C]O[18O] 5.478e-20 5.487e-20 -19.261 -19.261 0.001 (0) [14C]O3-2 3.759e-20 2.634e-20 -19.425 -19.579 -0.155 (0) CaH[14C]O2[18O]+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) - CaH[14C]O[18O]O+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) CaH[14C][18O]O2+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) + CaH[14C]O[18O]O+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) Ca[14C]O2[18O] 4.386e-22 4.394e-22 -21.358 -21.357 0.001 (0) H[14C]O[18O]2- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) H[14C][18O]2O- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) @@ -14874,29 +14904,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.303 -69.302 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.304 -72.303 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.700 -68.699 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.701 -71.700 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.06 -18.92 -2.86 [13C]H4 + [13C]H4(g) -17.27 -20.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 + [14C]H4(g) -29.19 -32.05 -2.86 [14C]H4 [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] - [18O]2(g) -70.01 -72.30 -2.29 [18O]2 + [18O]2(g) -69.41 -71.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14910,14 +14940,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.11 -16.97 -2.86 CH4 + CH4(g) -15.31 -18.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.59 -12.74 -3.15 H2 + H2(g) -9.89 -13.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.01 -66.90 -2.89 O2 - O[18O](g) -66.71 -69.60 -2.89 O[18O] + O2(g) -63.41 -66.30 -2.89 O2 + O[18O](g) -66.11 -69.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14941,12 +14971,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 60. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15032,14 +15056,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.565e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.7748e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2434e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15057,16 +15081,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.201 Adjusted to redox equilibrium + pe = -2.059 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 128 (229 overall) + Iterations = 98 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15078,14 +15102,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.246e-17 - CH4 1.246e-17 1.248e-17 -16.905 -16.904 0.001 (0) +C(-4) 9.176e-19 + CH4 9.176e-19 9.191e-19 -18.037 -18.037 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -15094,9 +15118,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -15104,23 +15128,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.772e-13 - H2 1.886e-13 1.889e-13 -12.724 -12.724 0.001 (0) +H(0) 1.965e-13 + H2 9.826e-14 9.843e-14 -13.008 -13.007 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.935 -66.934 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.334 -69.333 0.001 (0) -[13C](-4) 1.381e-19 - [13C]H4 1.381e-19 1.383e-19 -18.860 -18.859 0.001 (0) + O2 0.000e+00 0.000e+00 -66.369 -66.368 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.768 -68.767 0.001 (0) +[13C](-4) 1.017e-20 + [13C]H4 1.017e-20 1.019e-20 -19.993 -19.992 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -15129,56 +15153,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.518e-31 - [14C]H4 1.518e-31 1.521e-31 -30.819 -30.818 0.001 (0) +[14C](-4) 1.118e-32 + [14C]H4 1.118e-32 1.120e-32 -31.952 -31.951 0.001 (0) [14C](4) 7.219e-17 H[14C]O3- 5.832e-17 5.335e-17 -16.234 -16.273 -0.039 (0) [14C]O2 1.213e-17 1.215e-17 -16.916 -16.915 0.001 (0) CaH[14C]O3+ 1.231e-18 1.130e-18 -17.910 -17.947 -0.037 (0) - H[14C]O2[18O]- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) - H[14C]O[18O]O- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) H[14C][18O]O2- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + H[14C]O[18O]O- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + H[14C]O2[18O]- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) Ca[14C]O3 6.751e-20 6.762e-20 -19.171 -19.170 0.001 (0) [14C]O[18O] 5.046e-20 5.054e-20 -19.297 -19.296 0.001 (0) [14C]O3-2 3.463e-20 2.426e-20 -19.461 -19.615 -0.155 (0) CaH[14C]O2[18O]+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) - CaH[14C]O[18O]O+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) CaH[14C][18O]O2+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) + CaH[14C]O[18O]O+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) Ca[14C]O2[18O] 4.041e-22 4.048e-22 -21.394 -21.393 0.001 (0) - H[14C]O[18O]2- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) H[14C][18O]2O- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) H[14C][18O]O[18O]- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) + H[14C]O[18O]2- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) [14C]O2[18O]-2 2.073e-22 1.452e-22 -21.683 -21.838 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.334 -69.333 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.335 -72.334 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.768 -68.767 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.769 -71.768 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 + [13C]H4(g) -17.13 -19.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 - [14C]H4(g) -27.96 -30.82 -2.86 [14C]H4 + [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 + [18O]2(g) -69.48 -71.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15192,14 +15216,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.04 -16.90 -2.86 CH4 + CH4(g) -15.18 -18.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 + H2(g) -9.86 -13.01 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] + O2(g) -63.48 -66.37 -2.89 O2 + O[18O](g) -66.18 -69.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15223,12 +15247,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 61. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15314,14 +15332,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5726e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5291e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15339,16 +15357,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.198 Adjusted to redox equilibrium + pe = -2.038 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 97 (198 overall) + Iterations = 96 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15360,25 +15378,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.184e-17 - CH4 1.184e-17 1.185e-17 -16.927 -16.926 0.001 (0) +C(-4) 6.172e-19 + CH4 6.172e-19 6.182e-19 -18.210 -18.209 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -15386,81 +15404,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.724e-13 - H2 1.862e-13 1.865e-13 -12.730 -12.729 0.001 (0) +H(0) 1.780e-13 + H2 8.899e-14 8.914e-14 -13.051 -13.050 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.924 -66.923 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) -[13C](-4) 1.312e-19 - [13C]H4 1.312e-19 1.314e-19 -18.882 -18.881 0.001 (0) + O2 0.000e+00 0.000e+00 -66.283 -66.282 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.682 -68.681 0.001 (0) +[13C](-4) 6.840e-21 + [13C]H4 6.840e-21 6.851e-21 -20.165 -20.164 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.329e-31 - [14C]H4 1.329e-31 1.331e-31 -30.877 -30.876 0.001 (0) +[14C](-4) 6.929e-33 + [14C]H4 6.929e-33 6.940e-33 -32.159 -32.159 0.001 (0) [14C](4) 6.651e-17 H[14C]O3- 5.372e-17 4.915e-17 -16.270 -16.308 -0.039 (0) [14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001 (0) CaH[14C]O3+ 1.134e-18 1.041e-18 -17.945 -17.983 -0.037 (0) - H[14C]O2[18O]- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) - H[14C]O[18O]O- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) H[14C][18O]O2- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + H[14C]O[18O]O- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + H[14C]O2[18O]- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) Ca[14C]O3 6.219e-20 6.230e-20 -19.206 -19.206 0.001 (0) [14C]O[18O] 4.649e-20 4.656e-20 -19.333 -19.332 0.001 (0) [14C]O3-2 3.190e-20 2.235e-20 -19.496 -19.651 -0.155 (0) CaH[14C]O2[18O]+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) - CaH[14C]O[18O]O+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) CaH[14C][18O]O2+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) + CaH[14C]O[18O]O+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) Ca[14C]O2[18O] 3.723e-22 3.729e-22 -21.429 -21.428 0.001 (0) + H[14C][18O]O[18O]- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) H[14C]O[18O]2- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) H[14C][18O]2O- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) - H[14C][18O]O[18O]- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) [14C]O2[18O]-2 1.910e-22 1.338e-22 -21.719 -21.874 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.324 -72.323 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.682 -68.681 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.683 -71.682 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 + [13C]H4(g) -17.30 -20.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -28.02 -30.88 -2.86 [14C]H4 + [14C]H4(g) -29.30 -32.16 -2.86 [14C]H4 [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] - [18O]2(g) -70.03 -72.32 -2.29 [18O]2 + [18O]2(g) -69.39 -71.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15474,14 +15492,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.07 -16.93 -2.86 CH4 + CH4(g) -15.35 -18.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 + H2(g) -9.90 -13.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.03 -66.92 -2.89 O2 - O[18O](g) -66.73 -69.62 -2.89 O[18O] + O2(g) -63.39 -66.28 -2.89 O2 + O[18O](g) -66.09 -68.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15505,6 +15523,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 62. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15590,14 +15614,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.623e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6459e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.521e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15615,16 +15639,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.200 Adjusted to redox equilibrium + pe = -2.004 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 98 (199 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15636,15 +15660,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.220e-17 - CH4 1.220e-17 1.222e-17 -16.914 -16.913 0.001 (0) +C(-4) 3.344e-19 + CH4 3.344e-19 3.349e-19 -18.476 -18.475 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -15652,9 +15676,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -15662,50 +15686,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.753e-13 - H2 1.876e-13 1.880e-13 -12.727 -12.726 0.001 (0) +H(0) 1.527e-13 + H2 7.635e-14 7.647e-14 -13.117 -13.117 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.931 -66.930 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.330 -69.329 0.001 (0) -[13C](-4) 1.352e-19 - [13C]H4 1.352e-19 1.354e-19 -18.869 -18.868 0.001 (0) + O2 0.000e+00 0.000e+00 -66.149 -66.149 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.548 -68.548 0.001 (0) +[13C](-4) 3.706e-21 + [13C]H4 3.706e-21 3.712e-21 -20.431 -20.430 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.262e-31 - [14C]H4 1.262e-31 1.264e-31 -30.899 -30.898 0.001 (0) +[14C](-4) 3.458e-33 + [14C]H4 3.458e-33 3.464e-33 -32.461 -32.460 0.001 (0) [14C](4) 6.127e-17 H[14C]O3- 4.949e-17 4.528e-17 -16.305 -16.344 -0.039 (0) [14C]O2 1.030e-17 1.032e-17 -16.987 -16.987 0.001 (0) CaH[14C]O3+ 1.045e-18 9.587e-19 -17.981 -18.018 -0.037 (0) - H[14C]O2[18O]- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) - H[14C]O[18O]O- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) H[14C][18O]O2- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + H[14C]O[18O]O- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + H[14C]O2[18O]- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) Ca[14C]O3 5.729e-20 5.739e-20 -19.242 -19.241 0.001 (0) [14C]O[18O] 4.282e-20 4.289e-20 -19.368 -19.368 0.001 (0) [14C]O3-2 2.939e-20 2.059e-20 -19.532 -19.686 -0.155 (0) CaH[14C]O2[18O]+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) - CaH[14C]O[18O]O+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) CaH[14C][18O]O2+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) + CaH[14C]O[18O]O+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) Ca[14C]O2[18O] 3.429e-22 3.435e-22 -21.465 -21.464 0.001 (0) H[14C]O[18O]2- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) H[14C][18O]2O- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) @@ -15714,29 +15738,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.330 -69.329 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.331 -72.330 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.548 -68.548 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.550 -71.549 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.01 -18.87 -2.86 [13C]H4 + [13C]H4(g) -17.57 -20.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 - [14C]H4(g) -28.04 -30.90 -2.86 [14C]H4 + [14C]H4(g) -29.60 -32.46 -2.86 [14C]H4 [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 + [18O]2(g) -69.26 -71.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15750,14 +15774,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.05 -16.91 -2.86 CH4 + CH4(g) -15.62 -18.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 + H2(g) -9.97 -13.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] + O2(g) -63.26 -66.15 -2.89 O2 + O[18O](g) -65.96 -68.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15872,14 +15896,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6628e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5477e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1213e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.5543e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15897,16 +15921,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.227 Adjusted to redox equilibrium + pe = -2.051 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 (179 overall) + Iterations = 118 (219 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15918,25 +15942,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.004e-17 - CH4 2.004e-17 2.007e-17 -16.698 -16.697 0.001 (0) +C(-4) 7.807e-19 + CH4 7.807e-19 7.820e-19 -18.107 -18.107 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -15944,23 +15968,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.248e-13 - H2 2.124e-13 2.128e-13 -12.673 -12.672 0.001 (0) +H(0) 1.888e-13 + H2 9.438e-14 9.453e-14 -13.025 -13.024 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.038 -67.038 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.437 -69.437 0.001 (0) -[13C](-4) 2.221e-19 - [13C]H4 2.221e-19 2.224e-19 -18.653 -18.653 0.001 (0) + O2 0.000e+00 0.000e+00 -66.334 -66.333 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.733 -68.732 0.001 (0) +[13C](-4) 8.653e-21 + [13C]H4 8.653e-21 8.667e-21 -20.063 -20.062 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -15969,56 +15993,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.909e-31 - [14C]H4 1.909e-31 1.912e-31 -30.719 -30.718 0.001 (0) +[14C](-4) 7.438e-33 + [14C]H4 7.438e-33 7.451e-33 -32.129 -32.128 0.001 (0) [14C](4) 5.644e-17 H[14C]O3- 4.559e-17 4.171e-17 -16.341 -16.380 -0.039 (0) [14C]O2 9.487e-18 9.503e-18 -17.023 -17.022 0.001 (0) CaH[14C]O3+ 9.628e-19 8.832e-19 -18.016 -18.054 -0.037 (0) - H[14C]O2[18O]- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) - H[14C]O[18O]O- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) H[14C][18O]O2- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + H[14C]O[18O]O- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + H[14C]O2[18O]- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) Ca[14C]O3 5.278e-20 5.287e-20 -19.278 -19.277 0.001 (0) [14C]O[18O] 3.945e-20 3.952e-20 -19.404 -19.403 0.001 (0) [14C]O3-2 2.708e-20 1.897e-20 -19.567 -19.722 -0.155 (0) CaH[14C]O2[18O]+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) - CaH[14C]O[18O]O+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) CaH[14C][18O]O2+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) + CaH[14C]O[18O]O+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) Ca[14C]O2[18O] 3.159e-22 3.164e-22 -21.500 -21.500 0.001 (0) - H[14C]O[18O]2- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) H[14C][18O]2O- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) H[14C][18O]O[18O]- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) + H[14C]O[18O]2- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) [14C]O2[18O]-2 1.621e-22 1.135e-22 -21.790 -21.945 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.437 -69.437 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.438 -72.438 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.733 -68.732 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.734 -71.733 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.79 -18.65 -2.86 [13C]H4 + [13C]H4(g) -17.20 -20.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -27.86 -30.72 -2.86 [14C]H4 + [14C]H4(g) -29.27 -32.13 -2.86 [14C]H4 [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 [14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O] - [18O]2(g) -70.15 -72.44 -2.29 [18O]2 + [18O]2(g) -69.44 -71.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16032,14 +16056,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.84 -16.70 -2.86 CH4 + CH4(g) -15.25 -18.11 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.52 -12.67 -3.15 H2 + H2(g) -9.87 -13.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.15 -67.04 -2.89 O2 - O[18O](g) -66.85 -69.74 -2.89 O[18O] + O2(g) -63.44 -66.33 -2.89 O2 + O[18O](g) -66.14 -69.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16148,14 +16172,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6089e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5606e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16173,16 +16197,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.256 Adjusted to redox equilibrium + pe = -2.145 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 + Iterations = 89 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16194,15 +16218,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.407e-17 - CH4 3.407e-17 3.413e-17 -16.468 -16.467 0.001 (0) +C(-4) 4.479e-18 + CH4 4.479e-18 4.486e-18 -17.349 -17.348 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -16210,9 +16234,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -16220,81 +16244,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.851e-13 - H2 2.426e-13 2.430e-13 -12.615 -12.614 0.001 (0) +H(0) 2.921e-13 + H2 1.461e-13 1.463e-13 -12.835 -12.835 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.154 -67.153 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.553 -69.552 0.001 (0) -[13C](-4) 3.776e-19 - [13C]H4 3.776e-19 3.782e-19 -18.423 -18.422 0.001 (0) + O2 0.000e+00 0.000e+00 -66.713 -66.712 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.112 -69.111 0.001 (0) +[13C](-4) 4.964e-20 + [13C]H4 4.964e-20 4.972e-20 -19.304 -19.303 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.990e-31 - [14C]H4 2.990e-31 2.995e-31 -30.524 -30.524 0.001 (0) +[14C](-4) 3.931e-32 + [14C]H4 3.931e-32 3.938e-32 -31.405 -31.405 0.001 (0) [14C](4) 5.200e-17 H[14C]O3- 4.200e-17 3.843e-17 -16.377 -16.415 -0.039 (0) [14C]O2 8.740e-18 8.754e-18 -17.058 -17.058 0.001 (0) CaH[14C]O3+ 8.870e-19 8.136e-19 -18.052 -18.090 -0.037 (0) - H[14C]O2[18O]- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) - H[14C]O[18O]O- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) H[14C][18O]O2- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + H[14C]O[18O]O- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + H[14C]O2[18O]- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) Ca[14C]O3 4.862e-20 4.870e-20 -19.313 -19.312 0.001 (0) [14C]O[18O] 3.634e-20 3.640e-20 -19.440 -19.439 0.001 (0) [14C]O3-2 2.494e-20 1.747e-20 -19.603 -19.758 -0.155 (0) CaH[14C]O2[18O]+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) - CaH[14C]O[18O]O+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) CaH[14C][18O]O2+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) + CaH[14C]O[18O]O+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) Ca[14C]O2[18O] 2.910e-22 2.915e-22 -21.536 -21.535 0.001 (0) + H[14C][18O]O[18O]- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) H[14C]O[18O]2- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) H[14C][18O]2O- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) - H[14C][18O]O[18O]- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) [14C]O2[18O]-2 1.493e-22 1.046e-22 -21.826 -21.981 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.553 -69.552 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.554 -72.553 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.112 -69.111 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.113 -72.112 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.56 -18.42 -2.86 [13C]H4 + [13C]H4(g) -16.44 -19.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 - [14C]H4(g) -27.66 -30.52 -2.86 [14C]H4 + [14C]H4(g) -28.54 -31.40 -2.86 [14C]H4 [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] - [18O]2(g) -70.26 -72.55 -2.29 [18O]2 + [18O]2(g) -69.82 -72.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16308,14 +16332,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.61 -16.47 -2.86 CH4 + CH4(g) -14.49 -17.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.46 -12.61 -3.15 H2 + H2(g) -9.68 -12.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.26 -67.15 -2.89 O2 - O[18O](g) -66.96 -69.85 -2.89 O[18O] + O2(g) -63.82 -66.71 -2.89 O2 + O[18O](g) -66.52 -69.41 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16430,14 +16454,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7167e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7349e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16455,16 +16479,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.217 Adjusted to redox equilibrium + pe = -2.029 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 119 (220 overall) + Iterations = 178 (279 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16476,25 +16500,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.684e-17 - CH4 1.684e-17 1.687e-17 -16.774 -16.773 0.001 (0) +C(-4) 5.279e-19 + CH4 5.279e-19 5.287e-19 -18.277 -18.277 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -16502,50 +16526,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.068e-13 - H2 2.034e-13 2.037e-13 -12.692 -12.691 0.001 (0) +H(0) 1.712e-13 + H2 8.558e-14 8.572e-14 -13.068 -13.067 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.001 -67.000 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) -[13C](-4) 1.866e-19 - [13C]H4 1.866e-19 1.869e-19 -18.729 -18.728 0.001 (0) + O2 0.000e+00 0.000e+00 -66.249 -66.248 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.648 -68.647 0.001 (0) +[13C](-4) 5.850e-21 + [13C]H4 5.850e-21 5.860e-21 -20.233 -20.232 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.362e-31 - [14C]H4 1.362e-31 1.364e-31 -30.866 -30.865 0.001 (0) +[14C](-4) 4.268e-33 + [14C]H4 4.268e-33 4.275e-33 -32.370 -32.369 0.001 (0) [14C](4) 4.790e-17 H[14C]O3- 3.869e-17 3.540e-17 -16.412 -16.451 -0.039 (0) [14C]O2 8.051e-18 8.065e-18 -17.094 -17.093 0.001 (0) CaH[14C]O3+ 8.171e-19 7.495e-19 -18.088 -18.125 -0.037 (0) - H[14C]O2[18O]- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) - H[14C]O[18O]O- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) H[14C][18O]O2- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + H[14C]O[18O]O- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + H[14C]O2[18O]- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) Ca[14C]O3 4.479e-20 4.487e-20 -19.349 -19.348 0.001 (0) [14C]O[18O] 3.348e-20 3.354e-20 -19.475 -19.475 0.001 (0) [14C]O3-2 2.298e-20 1.610e-20 -19.639 -19.793 -0.155 (0) CaH[14C]O2[18O]+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) - CaH[14C]O[18O]O+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) CaH[14C][18O]O2+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) + CaH[14C]O[18O]O+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) Ca[14C]O2[18O] 2.681e-22 2.686e-22 -21.572 -21.571 0.001 (0) H[14C]O[18O]2- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) H[14C][18O]2O- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) @@ -16554,29 +16578,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.401 -72.400 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.648 -68.647 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.649 -71.648 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]H4(g) -17.37 -20.23 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -28.01 -30.87 -2.86 [14C]H4 + [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] - [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + [18O]2(g) -69.36 -71.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16590,14 +16614,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.91 -16.77 -2.86 CH4 + CH4(g) -15.42 -18.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.54 -12.69 -3.15 H2 + H2(g) -9.92 -13.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.11 -67.00 -2.89 O2 - O[18O](g) -66.81 -69.70 -2.89 O[18O] + O2(g) -63.36 -66.25 -2.89 O2 + O[18O](g) -66.06 -68.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16712,14 +16736,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.785e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7299e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16737,16 +16761,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.218 Adjusted to redox equilibrium + pe = -2.064 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 59 (160 overall) + Iterations = 75 (176 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16758,14 +16782,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.697e-17 - CH4 1.697e-17 1.699e-17 -16.770 -16.770 0.001 (0) +C(-4) 9.984e-19 + CH4 9.984e-19 1.000e-18 -18.001 -18.000 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -16774,9 +16798,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -16784,23 +16808,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.075e-13 - H2 2.038e-13 2.041e-13 -12.691 -12.690 0.001 (0) +H(0) 2.007e-13 + H2 1.004e-13 1.005e-13 -12.998 -12.998 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.002 -67.001 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.401 -69.400 0.001 (0) -[13C](-4) 1.880e-19 - [13C]H4 1.880e-19 1.883e-19 -18.726 -18.725 0.001 (0) + O2 0.000e+00 0.000e+00 -66.387 -66.386 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.786 -68.785 0.001 (0) +[13C](-4) 1.107e-20 + [13C]H4 1.107e-20 1.108e-20 -19.956 -19.955 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -16809,56 +16833,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.264e-31 - [14C]H4 1.264e-31 1.266e-31 -30.898 -30.898 0.001 (0) +[14C](-4) 7.436e-33 + [14C]H4 7.436e-33 7.449e-33 -32.129 -32.128 0.001 (0) [14C](4) 4.413e-17 H[14C]O3- 3.565e-17 3.261e-17 -16.448 -16.487 -0.039 (0) [14C]O2 7.417e-18 7.429e-18 -17.130 -17.129 0.001 (0) CaH[14C]O3+ 7.527e-19 6.905e-19 -18.123 -18.161 -0.037 (0) - H[14C]O2[18O]- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) - H[14C]O[18O]O- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) H[14C][18O]O2- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + H[14C]O[18O]O- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + H[14C]O2[18O]- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) Ca[14C]O3 4.126e-20 4.133e-20 -19.384 -19.384 0.001 (0) [14C]O[18O] 3.084e-20 3.089e-20 -19.511 -19.510 0.001 (0) [14C]O3-2 2.117e-20 1.483e-20 -19.674 -19.829 -0.155 (0) CaH[14C]O2[18O]+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) - CaH[14C]O[18O]O+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) CaH[14C][18O]O2+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) + CaH[14C]O[18O]O+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) Ca[14C]O2[18O] 2.470e-22 2.474e-22 -21.607 -21.607 0.001 (0) - H[14C]O[18O]2- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) H[14C][18O]2O- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) H[14C][18O]O[18O]- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) + H[14C]O[18O]2- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) [14C]O2[18O]-2 1.267e-22 8.876e-23 -21.897 -22.052 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.401 -69.400 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.402 -72.401 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.786 -68.785 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.787 -71.786 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]H4(g) -17.10 -19.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -28.04 -30.90 -2.86 [14C]H4 + [14C]H4(g) -29.27 -32.13 -2.86 [14C]H4 [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] - [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + [18O]2(g) -69.50 -71.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16872,14 +16896,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.91 -16.77 -2.86 CH4 + CH4(g) -15.14 -18.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.54 -12.69 -3.15 H2 + H2(g) -9.85 -13.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.11 -67.00 -2.89 O2 - O[18O](g) -66.81 -69.70 -2.89 O[18O] + O2(g) -63.49 -66.39 -2.89 O2 + O[18O](g) -66.19 -69.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16903,6 +16927,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 67. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -16988,14 +17018,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6065e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7544e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.9944e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17013,16 +17043,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.245 Adjusted to redox equilibrium + pe = -2.179 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 54 + Iterations = 127 (228 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17034,25 +17064,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.803e-17 - CH4 2.803e-17 2.808e-17 -16.552 -16.552 0.001 (0) +C(-4) 8.337e-18 + CH4 8.337e-18 8.350e-18 -17.079 -17.078 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -17060,81 +17090,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.620e-13 - H2 2.310e-13 2.314e-13 -12.636 -12.636 0.001 (0) +H(0) 3.412e-13 + H2 1.706e-13 1.709e-13 -12.768 -12.767 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.111 -67.110 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.510 -69.509 0.001 (0) -[13C](-4) 3.107e-19 - [13C]H4 3.107e-19 3.112e-19 -18.508 -18.507 0.001 (0) + O2 0.000e+00 0.000e+00 -66.848 -66.847 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.247 -69.246 0.001 (0) +[13C](-4) 9.240e-20 + [13C]H4 9.240e-20 9.255e-20 -19.034 -19.034 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.924e-31 - [14C]H4 1.924e-31 1.927e-31 -30.716 -30.715 0.001 (0) +[14C](-4) 5.720e-32 + [14C]H4 5.720e-32 5.730e-32 -31.243 -31.242 0.001 (0) [14C](4) 4.065e-17 H[14C]O3- 3.284e-17 3.004e-17 -16.484 -16.522 -0.039 (0) [14C]O2 6.833e-18 6.844e-18 -17.165 -17.165 0.001 (0) CaH[14C]O3+ 6.934e-19 6.361e-19 -18.159 -18.196 -0.037 (0) - H[14C]O2[18O]- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) - H[14C]O[18O]O- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) H[14C][18O]O2- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + H[14C]O[18O]O- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + H[14C]O2[18O]- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) Ca[14C]O3 3.801e-20 3.808e-20 -19.420 -19.419 0.001 (0) [14C]O[18O] 2.841e-20 2.846e-20 -19.546 -19.546 0.001 (0) [14C]O3-2 1.950e-20 1.366e-20 -19.710 -19.865 -0.155 (0) CaH[14C]O2[18O]+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) - CaH[14C]O[18O]O+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) CaH[14C][18O]O2+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) + CaH[14C]O[18O]O+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) Ca[14C]O2[18O] 2.275e-22 2.279e-22 -21.643 -21.642 0.001 (0) + H[14C][18O]O[18O]- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) H[14C]O[18O]2- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) H[14C][18O]2O- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) - H[14C][18O]O[18O]- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) [14C]O2[18O]-2 1.167e-22 8.177e-23 -21.933 -22.087 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.510 -69.509 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.511 -72.511 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.247 -69.246 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.248 -72.247 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.65 -18.51 -2.86 [13C]H4 + [13C]H4(g) -16.17 -19.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 - [14C]H4(g) -27.86 -30.72 -2.86 [14C]H4 + [14C]H4(g) -28.38 -31.24 -2.86 [14C]H4 [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] - [18O]2(g) -70.22 -72.51 -2.29 [18O]2 + [18O]2(g) -69.96 -72.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17148,14 +17178,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.69 -16.55 -2.86 CH4 + CH4(g) -14.22 -17.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 + H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.22 -67.11 -2.89 O2 - O[18O](g) -66.92 -69.81 -2.89 O[18O] + O2(g) -63.95 -66.85 -2.89 O2 + O[18O](g) -66.65 -69.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17270,14 +17300,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5252e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6076e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.3212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17295,16 +17325,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.243 Adjusted to redox equilibrium + pe = -2.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 128 (229 overall) + Iterations = 64 (165 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17316,15 +17346,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.708e-17 - CH4 2.708e-17 2.712e-17 -16.567 -16.567 0.001 (0) +C(-4) 1.490e-17 + CH4 1.490e-17 1.493e-17 -16.827 -16.826 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -17332,9 +17362,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -17342,50 +17372,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.581e-13 - H2 2.290e-13 2.294e-13 -12.640 -12.639 0.001 (0) +H(0) 3.945e-13 + H2 1.973e-13 1.976e-13 -12.705 -12.704 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.104 -67.103 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.503 -69.502 0.001 (0) -[13C](-4) 3.001e-19 - [13C]H4 3.001e-19 3.006e-19 -18.523 -18.522 0.001 (0) + O2 0.000e+00 0.000e+00 -66.974 -66.973 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.373 -69.372 0.001 (0) +[13C](-4) 1.652e-19 + [13C]H4 1.652e-19 1.654e-19 -18.782 -18.781 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.712e-31 - [14C]H4 1.712e-31 1.714e-31 -30.767 -30.766 0.001 (0) +[14C](-4) 9.419e-32 + [14C]H4 9.419e-32 9.435e-32 -31.026 -31.025 0.001 (0) [14C](4) 3.745e-17 H[14C]O3- 3.025e-17 2.768e-17 -16.519 -16.558 -0.039 (0) [14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001 (0) CaH[14C]O3+ 6.388e-19 5.860e-19 -18.195 -18.232 -0.037 (0) - H[14C]O2[18O]- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) - H[14C]O[18O]O- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) H[14C][18O]O2- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + H[14C]O[18O]O- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + H[14C]O2[18O]- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) Ca[14C]O3 3.502e-20 3.508e-20 -19.456 -19.455 0.001 (0) [14C]O[18O] 2.618e-20 2.622e-20 -19.582 -19.581 0.001 (0) [14C]O3-2 1.796e-20 1.258e-20 -19.746 -19.900 -0.155 (0) CaH[14C]O2[18O]+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) - CaH[14C]O[18O]O+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) CaH[14C][18O]O2+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) + CaH[14C]O[18O]O+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) Ca[14C]O2[18O] 2.096e-22 2.100e-22 -21.679 -21.678 0.001 (0) H[14C]O[18O]2- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) H[14C][18O]2O- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) @@ -17394,29 +17424,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.503 -69.502 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.504 -72.503 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.373 -69.372 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.374 -72.373 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.66 -18.52 -2.86 [13C]H4 + [13C]H4(g) -15.92 -18.78 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -28.17 -31.03 -2.86 [14C]H4 [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] - [18O]2(g) -70.21 -72.50 -2.29 [18O]2 + [18O]2(g) -70.08 -72.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17430,14 +17460,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.71 -16.57 -2.86 CH4 + CH4(g) -13.97 -16.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 + H2(g) -9.55 -12.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.21 -67.10 -2.89 O2 - O[18O](g) -66.91 -69.80 -2.89 O[18O] + O2(g) -64.08 -66.97 -2.89 O2 + O[18O](g) -66.78 -69.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17546,14 +17576,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6371e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17571,16 +17601,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.272 Adjusted to redox equilibrium + pe = -2.238 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 100 + Iterations = 99 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17592,25 +17622,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.638e-17 - CH4 4.638e-17 4.646e-17 -16.334 -16.333 0.001 (0) +C(-4) 2.453e-17 + CH4 2.453e-17 2.457e-17 -16.610 -16.610 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -17618,23 +17648,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.240e-13 - H2 2.620e-13 2.624e-13 -12.582 -12.581 0.001 (0) +H(0) 4.469e-13 + H2 2.234e-13 2.238e-13 -12.651 -12.650 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.221 -67.220 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.620 -69.619 0.001 (0) -[13C](-4) 5.141e-19 - [13C]H4 5.141e-19 5.149e-19 -18.289 -18.288 0.001 (0) + O2 0.000e+00 0.000e+00 -67.082 -67.082 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.481 -69.480 0.001 (0) +[13C](-4) 2.719e-19 + [13C]H4 2.719e-19 2.723e-19 -18.566 -18.565 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -17643,56 +17673,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.701e-31 - [14C]H4 2.701e-31 2.705e-31 -30.568 -30.568 0.001 (0) +[14C](-4) 1.429e-31 + [14C]H4 1.429e-31 1.431e-31 -30.845 -30.844 0.001 (0) [14C](4) 3.450e-17 H[14C]O3- 2.787e-17 2.550e-17 -16.555 -16.594 -0.039 (0) [14C]O2 5.799e-18 5.808e-18 -17.237 -17.236 0.001 (0) CaH[14C]O3+ 5.885e-19 5.398e-19 -18.230 -18.268 -0.037 (0) - H[14C]O2[18O]- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) - H[14C]O[18O]O- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) H[14C][18O]O2- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + H[14C]O[18O]O- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + H[14C]O2[18O]- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) Ca[14C]O3 3.226e-20 3.231e-20 -19.491 -19.491 0.001 (0) [14C]O[18O] 2.411e-20 2.415e-20 -19.618 -19.617 0.001 (0) [14C]O3-2 1.655e-20 1.159e-20 -19.781 -19.936 -0.155 (0) CaH[14C]O2[18O]+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) - CaH[14C]O[18O]O+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) CaH[14C][18O]O2+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) + CaH[14C]O[18O]O+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) Ca[14C]O2[18O] 1.931e-22 1.934e-22 -21.714 -21.714 0.001 (0) - H[14C]O[18O]2- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) H[14C][18O]2O- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) H[14C][18O]O[18O]- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) + H[14C]O[18O]2- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) [14C]O2[18O]-2 9.906e-23 6.939e-23 -22.004 -22.159 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.620 -69.619 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.621 -72.620 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.481 -69.480 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.482 -72.482 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.43 -18.29 -2.86 [13C]H4 + [13C]H4(g) -15.70 -18.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 - [14C]H4(g) -27.71 -30.57 -2.86 [14C]H4 + [14C]H4(g) -27.98 -30.84 -2.86 [14C]H4 [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] - [18O]2(g) -70.33 -72.62 -2.29 [18O]2 + [18O]2(g) -70.19 -72.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17706,14 +17736,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.47 -16.33 -2.86 CH4 + CH4(g) -13.75 -16.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.43 -12.58 -3.15 H2 + H2(g) -9.50 -12.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.33 -67.22 -2.89 O2 - O[18O](g) -67.03 -69.92 -2.89 O[18O] + O2(g) -64.19 -67.08 -2.89 O2 + O[18O](g) -66.89 -69.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17828,14 +17858,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6535e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7274e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.8834e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17853,16 +17883,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.275 Adjusted to redox equilibrium + pe = -2.242 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 (179 overall) + Iterations = 97 (198 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17874,15 +17904,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.914e-17 - CH4 4.914e-17 4.923e-17 -16.309 -16.308 0.001 (0) +C(-4) 2.640e-17 + CH4 2.640e-17 2.644e-17 -16.578 -16.578 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -17890,9 +17920,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -17900,81 +17930,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.317e-13 - H2 2.658e-13 2.663e-13 -12.575 -12.575 0.001 (0) +H(0) 4.551e-13 + H2 2.276e-13 2.279e-13 -12.643 -12.642 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.233 -67.232 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.632 -69.631 0.001 (0) -[13C](-4) 5.447e-19 - [13C]H4 5.447e-19 5.456e-19 -18.264 -18.263 0.001 (0) + O2 0.000e+00 0.000e+00 -67.098 -67.097 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.497 -69.496 0.001 (0) +[13C](-4) 2.926e-19 + [13C]H4 2.926e-19 2.931e-19 -18.534 -18.533 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.636e-31 - [14C]H4 2.636e-31 2.641e-31 -30.579 -30.578 0.001 (0) +[14C](-4) 1.416e-31 + [14C]H4 1.416e-31 1.418e-31 -30.849 -30.848 0.001 (0) [14C](4) 3.178e-17 H[14C]O3- 2.567e-17 2.349e-17 -16.591 -16.629 -0.039 (0) [14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001 (0) CaH[14C]O3+ 5.421e-19 4.973e-19 -18.266 -18.303 -0.037 (0) - H[14C]O2[18O]- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) - H[14C]O[18O]O- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) H[14C][18O]O2- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + H[14C]O[18O]O- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + H[14C]O2[18O]- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) Ca[14C]O3 2.972e-20 2.977e-20 -19.527 -19.526 0.001 (0) [14C]O[18O] 2.221e-20 2.225e-20 -19.653 -19.653 0.001 (0) [14C]O3-2 1.525e-20 1.068e-20 -19.817 -19.971 -0.155 (0) CaH[14C]O2[18O]+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) - CaH[14C]O[18O]O+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) CaH[14C][18O]O2+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) + CaH[14C]O[18O]O+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) Ca[14C]O2[18O] 1.779e-22 1.782e-22 -21.750 -21.749 0.001 (0) + H[14C][18O]O[18O]- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) H[14C]O[18O]2- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) H[14C][18O]2O- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) - H[14C][18O]O[18O]- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) [14C]O2[18O]-2 9.125e-23 6.393e-23 -22.040 -22.194 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.632 -69.631 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.633 -72.632 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.497 -69.496 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.498 -72.497 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.40 -18.26 -2.86 [13C]H4 + [13C]H4(g) -15.67 -18.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 - [14C]H4(g) -27.72 -30.58 -2.86 [14C]H4 + [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] - [18O]2(g) -70.34 -72.63 -2.29 [18O]2 + [18O]2(g) -70.21 -72.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17988,14 +18018,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.45 -16.31 -2.86 CH4 + CH4(g) -13.72 -16.58 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.42 -12.57 -3.15 H2 + H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.34 -67.23 -2.89 O2 - O[18O](g) -67.04 -69.93 -2.89 O[18O] + O2(g) -64.21 -67.10 -2.89 O2 + O[18O](g) -66.91 -69.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18019,6 +18049,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 71. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18104,14 +18140,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7574e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6915e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5321e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18129,16 +18165,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.265 Adjusted to redox equilibrium + pe = -2.215 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 76 + Iterations = 71 (172 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18150,25 +18186,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.078e-17 - CH4 4.078e-17 4.085e-17 -16.390 -16.389 0.001 (0) +C(-4) 1.623e-17 + CH4 1.623e-17 1.626e-17 -16.790 -16.789 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -18176,50 +18212,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.074e-13 - H2 2.537e-13 2.541e-13 -12.596 -12.595 0.001 (0) +H(0) 4.031e-13 + H2 2.015e-13 2.019e-13 -12.696 -12.695 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.193 -67.192 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.592 -69.591 0.001 (0) -[13C](-4) 4.520e-19 - [13C]H4 4.520e-19 4.528e-19 -18.345 -18.344 0.001 (0) + O2 0.000e+00 0.000e+00 -66.993 -66.992 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.392 -69.391 0.001 (0) +[13C](-4) 1.799e-19 + [13C]H4 1.799e-19 1.802e-19 -18.745 -18.744 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.016e-31 - [14C]H4 2.016e-31 2.019e-31 -30.696 -30.695 0.001 (0) +[14C](-4) 8.022e-32 + [14C]H4 8.022e-32 8.035e-32 -31.096 -31.095 0.001 (0) [14C](4) 2.928e-17 H[14C]O3- 2.365e-17 2.164e-17 -16.626 -16.665 -0.039 (0) [14C]O2 4.921e-18 4.929e-18 -17.308 -17.307 0.001 (0) CaH[14C]O3+ 4.994e-19 4.581e-19 -18.302 -18.339 -0.037 (0) - H[14C]O2[18O]- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) - H[14C]O[18O]O- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) H[14C][18O]O2- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + H[14C]O[18O]O- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + H[14C]O2[18O]- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) Ca[14C]O3 2.738e-20 2.742e-20 -19.563 -19.562 0.001 (0) [14C]O[18O] 2.046e-20 2.050e-20 -19.689 -19.688 0.001 (0) [14C]O3-2 1.404e-20 9.839e-21 -19.852 -20.007 -0.155 (0) CaH[14C]O2[18O]+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) - CaH[14C]O[18O]O+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) CaH[14C][18O]O2+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) + CaH[14C]O[18O]O+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) Ca[14C]O2[18O] 1.639e-22 1.641e-22 -21.785 -21.785 0.001 (0) H[14C]O[18O]2- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) H[14C][18O]2O- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) @@ -18228,29 +18264,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.592 -69.591 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.593 -72.592 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.392 -69.391 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.393 -72.392 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.48 -18.34 -2.86 [13C]H4 + [13C]H4(g) -15.88 -18.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 - [14C]H4(g) -27.83 -30.69 -2.86 [14C]H4 + [14C]H4(g) -28.23 -31.09 -2.86 [14C]H4 [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] - [18O]2(g) -70.30 -72.59 -2.29 [18O]2 + [18O]2(g) -70.10 -72.39 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18264,14 +18300,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.53 -16.39 -2.86 CH4 + CH4(g) -13.93 -16.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.44 -12.59 -3.15 H2 + H2(g) -9.54 -12.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.30 -67.19 -2.89 O2 - O[18O](g) -67.00 -69.89 -2.89 O[18O] + O2(g) -64.10 -66.99 -2.89 O2 + O[18O](g) -66.80 -69.69 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18386,14 +18422,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6239e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5591e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18411,16 +18447,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.259 Adjusted to redox equilibrium + pe = -2.199 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 69 (170 overall) + Iterations = 151 (252 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18432,14 +18468,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.600e-17 - CH4 3.600e-17 3.606e-17 -16.444 -16.443 0.001 (0) +C(-4) 1.198e-17 + CH4 1.198e-17 1.200e-17 -16.921 -16.921 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -18448,9 +18484,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -18458,23 +18494,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.919e-13 - H2 2.459e-13 2.463e-13 -12.609 -12.608 0.001 (0) +H(0) 3.736e-13 + H2 1.868e-13 1.871e-13 -12.729 -12.728 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.166 -67.165 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.565 -69.564 0.001 (0) -[13C](-4) 3.990e-19 - [13C]H4 3.990e-19 3.997e-19 -18.399 -18.398 0.001 (0) + O2 0.000e+00 0.000e+00 -66.927 -66.926 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.326 -69.325 0.001 (0) +[13C](-4) 1.328e-19 + [13C]H4 1.328e-19 1.330e-19 -18.877 -18.876 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -18483,56 +18519,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.639e-31 - [14C]H4 1.639e-31 1.642e-31 -30.785 -30.785 0.001 (0) +[14C](-4) 5.455e-32 + [14C]H4 5.455e-32 5.464e-32 -31.263 -31.262 0.001 (0) [14C](4) 2.697e-17 H[14C]O3- 2.179e-17 1.993e-17 -16.662 -16.700 -0.039 (0) [14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001 (0) CaH[14C]O3+ 4.601e-19 4.220e-19 -18.337 -18.375 -0.037 (0) - H[14C]O2[18O]- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) - H[14C]O[18O]O- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) H[14C][18O]O2- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + H[14C]O[18O]O- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + H[14C]O2[18O]- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) Ca[14C]O3 2.522e-20 2.526e-20 -19.598 -19.598 0.001 (0) [14C]O[18O] 1.885e-20 1.888e-20 -19.725 -19.724 0.001 (0) [14C]O3-2 1.294e-20 9.064e-21 -19.888 -20.043 -0.155 (0) CaH[14C]O2[18O]+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) - CaH[14C]O[18O]O+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) CaH[14C][18O]O2+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) + CaH[14C]O[18O]O+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) Ca[14C]O2[18O] 1.510e-22 1.512e-22 -21.821 -21.820 0.001 (0) - H[14C]O[18O]2- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) H[14C][18O]2O- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) H[14C][18O]O[18O]- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) + H[14C]O[18O]2- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) [14C]O2[18O]-2 7.744e-23 5.425e-23 -22.111 -22.266 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.565 -69.564 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.566 -72.565 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.326 -69.325 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.327 -72.326 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.54 -18.40 -2.86 [13C]H4 + [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 - [14C]H4(g) -27.92 -30.78 -2.86 [14C]H4 + [14C]H4(g) -28.40 -31.26 -2.86 [14C]H4 [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] - [18O]2(g) -70.27 -72.56 -2.29 [18O]2 + [18O]2(g) -70.04 -72.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18546,14 +18582,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.58 -16.44 -2.86 CH4 + CH4(g) -14.06 -16.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.46 -12.61 -3.15 H2 + H2(g) -9.58 -12.73 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.27 -67.16 -2.89 O2 - O[18O](g) -66.97 -69.86 -2.89 O[18O] + O2(g) -64.03 -66.93 -2.89 O2 + O[18O](g) -66.73 -69.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18668,14 +18704,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5529e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.2196e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.77e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18693,16 +18729,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.247 Adjusted to redox equilibrium + pe = -2.165 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 117 (218 overall) + Iterations = 98 (199 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18714,25 +18750,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.910e-17 - CH4 2.910e-17 2.915e-17 -16.536 -16.535 0.001 (0) +C(-4) 6.407e-18 + CH4 6.407e-18 6.417e-18 -17.193 -17.193 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -18740,81 +18776,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.664e-13 - H2 2.332e-13 2.336e-13 -12.632 -12.632 0.001 (0) +H(0) 3.195e-13 + H2 1.597e-13 1.600e-13 -12.797 -12.796 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.119 -67.119 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.518 -69.518 0.001 (0) -[13C](-4) 3.226e-19 - [13C]H4 3.226e-19 3.231e-19 -18.491 -18.491 0.001 (0) + O2 0.000e+00 0.000e+00 -66.791 -66.790 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.190 -69.189 0.001 (0) +[13C](-4) 7.101e-20 + [13C]H4 7.101e-20 7.113e-20 -19.149 -19.148 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.221e-31 - [14C]H4 1.221e-31 1.223e-31 -30.913 -30.913 0.001 (0) +[14C](-4) 2.687e-32 + [14C]H4 2.687e-32 2.691e-32 -31.571 -31.570 0.001 (0) [14C](4) 2.485e-17 H[14C]O3- 2.007e-17 1.836e-17 -16.697 -16.736 -0.039 (0) [14C]O2 4.176e-18 4.183e-18 -17.379 -17.378 0.001 (0) CaH[14C]O3+ 4.238e-19 3.888e-19 -18.373 -18.410 -0.037 (0) - H[14C]O2[18O]- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) - H[14C]O[18O]O- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) H[14C][18O]O2- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + H[14C]O[18O]O- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + H[14C]O2[18O]- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) Ca[14C]O3 2.324e-20 2.327e-20 -19.634 -19.633 0.001 (0) [14C]O[18O] 1.737e-20 1.740e-20 -19.760 -19.760 0.001 (0) [14C]O3-2 1.192e-20 8.350e-21 -19.924 -20.078 -0.155 (0) CaH[14C]O2[18O]+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) - CaH[14C]O[18O]O+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) CaH[14C][18O]O2+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) + CaH[14C]O[18O]O+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) Ca[14C]O2[18O] 1.391e-22 1.393e-22 -21.857 -21.856 0.001 (0) + H[14C][18O]O[18O]- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) H[14C]O[18O]2- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) H[14C][18O]2O- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) - H[14C][18O]O[18O]- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) [14C]O2[18O]-2 7.134e-23 4.998e-23 -22.147 -22.301 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.518 -69.518 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.519 -72.519 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.190 -69.189 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.191 -72.190 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.63 -18.49 -2.86 [13C]H4 + [13C]H4(g) -16.29 -19.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.05 -30.91 -2.86 [14C]H4 + [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] - [18O]2(g) -70.23 -72.52 -2.29 [18O]2 + [18O]2(g) -69.90 -72.19 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18828,14 +18864,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.68 -16.54 -2.86 CH4 + CH4(g) -14.33 -17.19 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.48 -12.63 -3.15 H2 + H2(g) -9.65 -12.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.23 -67.12 -2.89 O2 - O[18O](g) -66.93 -69.82 -2.89 O[18O] + O2(g) -63.90 -66.79 -2.89 O2 + O[18O](g) -66.60 -69.49 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18950,14 +18986,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7137e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6414e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7319e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18975,16 +19011,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.273 Adjusted to redox equilibrium + pe = -2.176 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 128 (229 overall) + Iterations = 112 (213 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18996,15 +19032,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.715e-17 - CH4 4.715e-17 4.723e-17 -16.326 -16.326 0.001 (0) +C(-4) 7.947e-18 + CH4 7.947e-18 7.960e-18 -17.100 -17.099 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -19012,9 +19048,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -19022,50 +19058,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.262e-13 - H2 2.631e-13 2.635e-13 -12.580 -12.579 0.001 (0) +H(0) 3.371e-13 + H2 1.686e-13 1.688e-13 -12.773 -12.772 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.224 -67.223 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.623 -69.622 0.001 (0) -[13C](-4) 5.227e-19 - [13C]H4 5.227e-19 5.235e-19 -18.282 -18.281 0.001 (0) + O2 0.000e+00 0.000e+00 -66.837 -66.837 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.236 -69.236 0.001 (0) +[13C](-4) 8.809e-20 + [13C]H4 8.809e-20 8.823e-20 -19.055 -19.054 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.822e-31 - [14C]H4 1.822e-31 1.825e-31 -30.739 -30.739 0.001 (0) +[14C](-4) 3.071e-32 + [14C]H4 3.071e-32 3.076e-32 -31.513 -31.512 0.001 (0) [14C](4) 2.289e-17 H[14C]O3- 1.849e-17 1.692e-17 -16.733 -16.772 -0.039 (0) [14C]O2 3.847e-18 3.854e-18 -17.415 -17.414 0.001 (0) CaH[14C]O3+ 3.905e-19 3.582e-19 -18.408 -18.446 -0.037 (0) - H[14C]O2[18O]- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) - H[14C]O[18O]O- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) H[14C][18O]O2- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + H[14C]O[18O]O- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + H[14C]O2[18O]- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) Ca[14C]O3 2.140e-20 2.144e-20 -19.669 -19.669 0.001 (0) [14C]O[18O] 1.600e-20 1.603e-20 -19.796 -19.795 0.001 (0) [14C]O3-2 1.098e-20 7.692e-21 -19.959 -20.114 -0.155 (0) CaH[14C]O2[18O]+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) - CaH[14C]O[18O]O+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) CaH[14C][18O]O2+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) + CaH[14C]O[18O]O+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) Ca[14C]O2[18O] 1.281e-22 1.283e-22 -21.892 -21.892 0.001 (0) H[14C]O[18O]2- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) H[14C][18O]2O- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) @@ -19074,29 +19110,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.623 -69.622 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.624 -72.623 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.236 -69.236 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.238 -72.237 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.42 -18.28 -2.86 [13C]H4 + [13C]H4(g) -16.19 -19.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -27.88 -30.74 -2.86 [14C]H4 + [14C]H4(g) -28.65 -31.51 -2.86 [14C]H4 [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] - [18O]2(g) -70.33 -72.62 -2.29 [18O]2 + [18O]2(g) -69.95 -72.24 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19110,14 +19146,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.47 -16.33 -2.86 CH4 + CH4(g) -14.24 -17.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.43 -12.58 -3.15 H2 + H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.33 -67.22 -2.89 O2 - O[18O](g) -67.03 -69.92 -2.89 O[18O] + O2(g) -63.94 -66.84 -2.89 O2 + O[18O](g) -66.64 -69.54 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19141,12 +19177,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 75. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -19232,14 +19262,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6207e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.584e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19257,16 +19287,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.289 Adjusted to redox equilibrium + pe = -2.201 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 52 (153 overall) + Iterations = 73 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19278,25 +19308,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.330e-17 - CH4 6.330e-17 6.341e-17 -16.199 -16.198 0.001 (0) +C(-4) 1.254e-17 + CH4 1.254e-17 1.256e-17 -16.902 -16.901 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -19304,23 +19334,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.664e-13 - H2 2.832e-13 2.837e-13 -12.548 -12.547 0.001 (0) +H(0) 3.779e-13 + H2 1.889e-13 1.892e-13 -12.724 -12.723 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.288 -67.287 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.687 -69.686 0.001 (0) -[13C](-4) 7.017e-19 - [13C]H4 7.017e-19 7.028e-19 -18.154 -18.153 0.001 (0) + O2 0.000e+00 0.000e+00 -66.937 -66.936 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) +[13C](-4) 1.390e-19 + [13C]H4 1.390e-19 1.392e-19 -18.857 -18.856 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -19329,56 +19359,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.253e-31 - [14C]H4 2.253e-31 2.257e-31 -30.647 -30.646 0.001 (0) +[14C](-4) 4.464e-32 + [14C]H4 4.464e-32 4.471e-32 -31.350 -31.350 0.001 (0) [14C](4) 2.109e-17 H[14C]O3- 1.703e-17 1.558e-17 -16.769 -16.807 -0.039 (0) [14C]O2 3.544e-18 3.550e-18 -17.450 -17.450 0.001 (0) CaH[14C]O3+ 3.597e-19 3.300e-19 -18.444 -18.482 -0.037 (0) - H[14C]O2[18O]- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) - H[14C]O[18O]O- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) H[14C][18O]O2- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + H[14C]O[18O]O- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + H[14C]O2[18O]- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) Ca[14C]O3 1.972e-20 1.975e-20 -19.705 -19.704 0.001 (0) [14C]O[18O] 1.474e-20 1.476e-20 -19.832 -19.831 0.001 (0) [14C]O3-2 1.012e-20 7.086e-21 -19.995 -20.150 -0.155 (0) CaH[14C]O2[18O]+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) - CaH[14C]O[18O]O+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) CaH[14C][18O]O2+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) + CaH[14C]O[18O]O+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) Ca[14C]O2[18O] 1.180e-22 1.182e-22 -21.928 -21.927 0.001 (0) - H[14C]O[18O]2- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) H[14C][18O]2O- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) H[14C][18O]O[18O]- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) + H[14C]O[18O]2- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) [14C]O2[18O]-2 6.055e-23 4.242e-23 -22.218 -22.372 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.687 -69.686 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.688 -72.687 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.29 -18.15 -2.86 [13C]H4 + [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -27.79 -30.65 -2.86 [14C]H4 + [14C]H4(g) -28.49 -31.35 -2.86 [14C]H4 [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] - [18O]2(g) -70.40 -72.69 -2.29 [18O]2 + [18O]2(g) -70.05 -72.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19392,14 +19422,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.34 -16.20 -2.86 CH4 + CH4(g) -14.04 -16.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.40 -12.55 -3.15 H2 + H2(g) -9.57 -12.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.40 -67.29 -2.89 O2 - O[18O](g) -67.10 -69.99 -2.89 O[18O] + O2(g) -64.04 -66.94 -2.89 O2 + O[18O](g) -66.74 -69.64 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19423,12 +19453,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 76. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -19514,14 +19538,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6571e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8248e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19539,16 +19563,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.300 Adjusted to redox equilibrium + pe = -2.202 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 107 (208 overall) + Iterations = 82 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19560,15 +19584,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.700e-17 - CH4 7.700e-17 7.713e-17 -16.114 -16.113 0.001 (0) +C(-4) 1.269e-17 + CH4 1.269e-17 1.271e-17 -16.897 -16.896 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -19576,9 +19600,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -19586,81 +19610,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.948e-13 - H2 2.974e-13 2.979e-13 -12.527 -12.526 0.001 (0) +H(0) 3.790e-13 + H2 1.895e-13 1.898e-13 -12.722 -12.722 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.331 -67.330 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.730 -69.729 0.001 (0) -[13C](-4) 8.535e-19 - [13C]H4 8.535e-19 8.549e-19 -18.069 -18.068 0.001 (0) + O2 0.000e+00 0.000e+00 -66.939 -66.938 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.338 -69.337 0.001 (0) +[13C](-4) 1.406e-19 + [13C]H4 1.406e-19 1.409e-19 -18.852 -18.851 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.525e-31 - [14C]H4 2.525e-31 2.529e-31 -30.598 -30.597 0.001 (0) +[14C](-4) 4.160e-32 + [14C]H4 4.160e-32 4.167e-32 -31.381 -31.380 0.001 (0) [14C](4) 1.943e-17 H[14C]O3- 1.569e-17 1.436e-17 -16.804 -16.843 -0.039 (0) [14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001 (0) CaH[14C]O3+ 3.314e-19 3.040e-19 -18.480 -18.517 -0.037 (0) - H[14C]O2[18O]- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) - H[14C]O[18O]O- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) H[14C][18O]O2- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + H[14C]O[18O]O- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + H[14C]O2[18O]- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) Ca[14C]O3 1.817e-20 1.820e-20 -19.741 -19.740 0.001 (0) [14C]O[18O] 1.358e-20 1.360e-20 -19.867 -19.866 0.001 (0) [14C]O3-2 9.319e-21 6.528e-21 -20.031 -20.185 -0.155 (0) CaH[14C]O2[18O]+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) - CaH[14C]O[18O]O+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) CaH[14C][18O]O2+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) + CaH[14C]O[18O]O+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) Ca[14C]O2[18O] 1.087e-22 1.089e-22 -21.964 -21.963 0.001 (0) + H[14C][18O]O[18O]- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) H[14C]O[18O]2- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) H[14C][18O]2O- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) - H[14C][18O]O[18O]- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) [14C]O2[18O]-2 5.578e-23 3.907e-23 -22.254 -22.408 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.730 -69.729 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.731 -72.730 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.338 -69.337 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.339 -72.338 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.21 -18.07 -2.86 [13C]H4 + [13C]H4(g) -15.99 -18.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 - [14C]H4(g) -27.74 -30.60 -2.86 [14C]H4 + [14C]H4(g) -28.52 -31.38 -2.86 [14C]H4 [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] - [18O]2(g) -70.44 -72.73 -2.29 [18O]2 + [18O]2(g) -70.05 -72.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19674,14 +19698,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.25 -16.11 -2.86 CH4 + CH4(g) -14.04 -16.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.38 -12.53 -3.15 H2 + H2(g) -9.57 -12.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.44 -67.33 -2.89 O2 - O[18O](g) -67.14 -70.03 -2.89 O[18O] + O2(g) -64.05 -66.94 -2.89 O2 + O[18O](g) -66.75 -69.64 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19796,14 +19820,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5545e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5835e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.4409e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19821,16 +19845,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.319 Adjusted to redox equilibrium + pe = -2.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 60 (161 overall) + Iterations = 104 (205 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19842,25 +19866,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.091e-16 - CH4 1.091e-16 1.093e-16 -15.962 -15.962 0.001 (0) +C(-4) 2.810e-17 + CH4 2.810e-17 2.815e-17 -16.551 -16.551 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -19868,50 +19892,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.489e-13 - H2 3.245e-13 3.250e-13 -12.489 -12.488 0.001 (0) +H(0) 4.623e-13 + H2 2.312e-13 2.315e-13 -12.636 -12.635 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.406 -67.406 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.805 -69.805 0.001 (0) -[13C](-4) 1.209e-18 - [13C]H4 1.209e-18 1.211e-18 -17.918 -17.917 0.001 (0) + O2 0.000e+00 0.000e+00 -67.112 -67.111 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.511 -69.510 0.001 (0) +[13C](-4) 3.115e-19 + [13C]H4 3.115e-19 3.120e-19 -18.507 -18.506 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.295e-31 - [14C]H4 3.295e-31 3.300e-31 -30.482 -30.481 0.001 (0) +[14C](-4) 8.490e-32 + [14C]H4 8.490e-32 8.504e-32 -31.071 -31.070 0.001 (0) [14C](4) 1.790e-17 H[14C]O3- 1.446e-17 1.323e-17 -16.840 -16.879 -0.039 (0) [14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001 (0) CaH[14C]O3+ 3.053e-19 2.800e-19 -18.515 -18.553 -0.037 (0) - H[14C]O2[18O]- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) - H[14C]O[18O]O- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) H[14C][18O]O2- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + H[14C]O[18O]O- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + H[14C]O2[18O]- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) Ca[14C]O3 1.673e-20 1.676e-20 -19.776 -19.776 0.001 (0) [14C]O[18O] 1.251e-20 1.253e-20 -19.903 -19.902 0.001 (0) [14C]O3-2 8.585e-21 6.014e-21 -20.066 -20.221 -0.155 (0) CaH[14C]O2[18O]+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) - CaH[14C]O[18O]O+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) CaH[14C][18O]O2+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) + CaH[14C]O[18O]O+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) Ca[14C]O2[18O] 1.002e-22 1.003e-22 -21.999 -21.999 0.001 (0) H[14C]O[18O]2- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) H[14C][18O]2O- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) @@ -19920,29 +19944,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.805 -69.805 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.806 -72.806 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.511 -69.510 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.512 -72.511 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.06 -17.92 -2.86 [13C]H4 + [13C]H4(g) -15.65 -18.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 - [14C]H4(g) -27.62 -30.48 -2.86 [14C]H4 + [14C]H4(g) -28.21 -31.07 -2.86 [14C]H4 [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] - [18O]2(g) -70.52 -72.81 -2.29 [18O]2 + [18O]2(g) -70.22 -72.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19956,14 +19980,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.10 -15.96 -2.86 CH4 + CH4(g) -13.69 -16.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.34 -12.49 -3.15 H2 + H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.51 -67.41 -2.89 O2 - O[18O](g) -67.21 -70.11 -2.89 O[18O] + O2(g) -64.22 -67.11 -2.89 O2 + O[18O](g) -66.92 -69.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19987,12 +20011,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 78. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20078,14 +20096,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5581e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6689e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.8826e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20103,16 +20121,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.337 Adjusted to redox equilibrium + pe = -2.252 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 154 (255 overall) + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20124,14 +20142,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.533e-16 - CH4 1.533e-16 1.535e-16 -15.814 -15.814 0.001 (0) +C(-4) 3.205e-17 + CH4 3.205e-17 3.210e-17 -16.494 -16.494 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -20140,9 +20158,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -20150,23 +20168,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.066e-13 - H2 3.533e-13 3.539e-13 -12.452 -12.451 0.001 (0) +H(0) 4.778e-13 + H2 2.389e-13 2.393e-13 -12.622 -12.621 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.480 -67.479 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.879 -69.878 0.001 (0) -[13C](-4) 1.699e-18 - [13C]H4 1.699e-18 1.702e-18 -17.770 -17.769 0.001 (0) + O2 0.000e+00 0.000e+00 -67.140 -67.140 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.539 -69.539 0.001 (0) +[13C](-4) 3.552e-19 + [13C]H4 3.552e-19 3.558e-19 -18.450 -18.449 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -20175,56 +20193,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.266e-31 - [14C]H4 4.266e-31 4.273e-31 -30.370 -30.369 0.001 (0) +[14C](-4) 8.917e-32 + [14C]H4 8.917e-32 8.932e-32 -31.050 -31.049 0.001 (0) [14C](4) 1.649e-17 H[14C]O3- 1.332e-17 1.218e-17 -16.876 -16.914 -0.039 (0) [14C]O2 2.771e-18 2.776e-18 -17.557 -17.557 0.001 (0) CaH[14C]O3+ 2.812e-19 2.580e-19 -18.551 -18.588 -0.037 (0) - H[14C]O2[18O]- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) H[14C][18O]O2- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + H[14C]O2[18O]- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) Ca[14C]O3 1.542e-20 1.544e-20 -19.812 -19.811 0.001 (0) [14C]O[18O] 1.152e-20 1.154e-20 -19.938 -19.938 0.001 (0) [14C]O3-2 7.908e-21 5.540e-21 -20.102 -20.256 -0.155 (0) CaH[14C]O2[18O]+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) - CaH[14C]O[18O]O+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) CaH[14C][18O]O2+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) + CaH[14C]O[18O]O+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) Ca[14C]O2[18O] 9.228e-23 9.243e-23 -22.035 -22.034 0.001 (0) - H[14C]O[18O]2- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) H[14C][18O]2O- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) H[14C][18O]O[18O]- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) + H[14C]O[18O]2- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) [14C]O2[18O]-2 4.734e-23 3.316e-23 -22.325 -22.479 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.879 -69.878 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.880 -72.879 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.539 -69.539 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.540 -72.540 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 + [13C]H4(g) -15.59 -18.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 - [14C]H4(g) -27.51 -30.37 -2.86 [14C]H4 + [14C]H4(g) -28.19 -31.05 -2.86 [14C]H4 [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] - [18O]2(g) -70.59 -72.88 -2.29 [18O]2 + [18O]2(g) -70.25 -72.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20238,14 +20256,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.95 -15.81 -2.86 CH4 + CH4(g) -13.63 -16.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.47 -12.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.48 -2.89 O2 - O[18O](g) -67.29 -70.18 -2.89 O[18O] + O2(g) -64.25 -67.14 -2.89 O2 + O[18O](g) -66.95 -69.84 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20360,14 +20378,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7081e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6559e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1546e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.2149e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20385,16 +20403,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.340 Adjusted to redox equilibrium + pe = -2.236 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.774e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 54 (155 overall) + Iterations = 52 (153 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20406,25 +20424,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.629e-16 - CH4 1.629e-16 1.631e-16 -15.788 -15.787 0.001 (0) +C(-4) 2.384e-17 + CH4 2.384e-17 2.388e-17 -16.623 -16.622 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -20432,81 +20450,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.173e-13 - H2 3.587e-13 3.593e-13 -12.445 -12.445 0.001 (0) +H(0) 4.437e-13 + H2 2.219e-13 2.222e-13 -12.654 -12.653 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.493 -67.493 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.892 -69.892 0.001 (0) -[13C](-4) 1.805e-18 - [13C]H4 1.805e-18 1.808e-18 -17.743 -17.743 0.001 (0) + O2 0.000e+00 0.000e+00 -67.076 -67.075 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.475 -69.474 0.001 (0) +[13C](-4) 2.643e-19 + [13C]H4 2.643e-19 2.647e-19 -18.578 -18.577 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.175e-31 - [14C]H4 4.175e-31 4.182e-31 -30.379 -30.379 0.001 (0) +[14C](-4) 6.112e-32 + [14C]H4 6.112e-32 6.122e-32 -31.214 -31.213 0.001 (0) [14C](4) 1.519e-17 H[14C]O3- 1.227e-17 1.122e-17 -16.911 -16.950 -0.039 (0) [14C]O2 2.553e-18 2.557e-18 -17.593 -17.592 0.001 (0) CaH[14C]O3+ 2.591e-19 2.376e-19 -18.587 -18.624 -0.037 (0) - H[14C]O2[18O]- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) - H[14C]O[18O]O- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) H[14C][18O]O2- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + H[14C]O[18O]O- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + H[14C]O2[18O]- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) Ca[14C]O3 1.420e-20 1.423e-20 -19.848 -19.847 0.001 (0) [14C]O[18O] 1.062e-20 1.063e-20 -19.974 -19.973 0.001 (0) [14C]O3-2 7.285e-21 5.104e-21 -20.138 -20.292 -0.155 (0) CaH[14C]O2[18O]+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) - CaH[14C]O[18O]O+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) CaH[14C][18O]O2+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) + CaH[14C]O[18O]O+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) Ca[14C]O2[18O] 8.501e-23 8.515e-23 -22.071 -22.070 0.001 (0) + H[14C][18O]O[18O]- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) H[14C]O[18O]2- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) H[14C][18O]2O- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) - H[14C][18O]O[18O]- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) [14C]O2[18O]-2 4.361e-23 3.055e-23 -22.360 -22.515 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.892 -69.892 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.893 -72.893 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.475 -69.474 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.476 -72.475 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.88 -17.74 -2.86 [13C]H4 + [13C]H4(g) -15.72 -18.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 - [14C]H4(g) -27.52 -30.38 -2.86 [14C]H4 + [14C]H4(g) -28.35 -31.21 -2.86 [14C]H4 [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] - [18O]2(g) -70.60 -72.89 -2.29 [18O]2 + [18O]2(g) -70.19 -72.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20520,14 +20538,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.93 -15.79 -2.86 CH4 + CH4(g) -13.76 -16.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.29 -12.44 -3.15 H2 + H2(g) -9.50 -12.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.60 -67.49 -2.89 O2 - O[18O](g) -67.30 -70.19 -2.89 O[18O] + O2(g) -64.18 -67.08 -2.89 O2 + O[18O](g) -66.88 -69.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20551,12 +20569,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 80. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20642,14 +20654,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6467e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7558e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.4393e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7208e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1427e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20667,16 +20679,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.340 Adjusted to redox equilibrium + pe = -2.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.774e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 (179 overall) + Iterations = 64 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20688,15 +20700,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.621e-16 - CH4 1.621e-16 1.624e-16 -15.790 -15.789 0.001 (0) +C(-4) 1.737e-17 + CH4 1.737e-17 1.740e-17 -16.760 -16.759 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -20704,9 +20716,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -20714,50 +20726,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.165e-13 - H2 3.583e-13 3.588e-13 -12.446 -12.445 0.001 (0) +H(0) 4.100e-13 + H2 2.050e-13 2.053e-13 -12.688 -12.688 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.492 -67.492 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.891 -69.891 0.001 (0) -[13C](-4) 1.797e-18 - [13C]H4 1.797e-18 1.800e-18 -17.745 -17.745 0.001 (0) + O2 0.000e+00 0.000e+00 -67.007 -67.007 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.406 -69.406 0.001 (0) +[13C](-4) 1.926e-19 + [13C]H4 1.926e-19 1.929e-19 -18.715 -18.715 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.829e-31 - [14C]H4 3.829e-31 3.835e-31 -30.417 -30.416 0.001 (0) +[14C](-4) 4.103e-32 + [14C]H4 4.103e-32 4.110e-32 -31.387 -31.386 0.001 (0) [14C](4) 1.399e-17 H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.985 -0.039 (0) [14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001 (0) CaH[14C]O3+ 2.387e-19 2.189e-19 -18.622 -18.660 -0.037 (0) - H[14C]O2[18O]- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) - H[14C]O[18O]O- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) H[14C][18O]O2- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + H[14C]O[18O]O- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + H[14C]O2[18O]- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) Ca[14C]O3 1.308e-20 1.310e-20 -19.883 -19.883 0.001 (0) [14C]O[18O] 9.779e-21 9.795e-21 -20.010 -20.009 0.001 (0) [14C]O3-2 6.711e-21 4.702e-21 -20.173 -20.328 -0.155 (0) CaH[14C]O2[18O]+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) - CaH[14C]O[18O]O+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) CaH[14C][18O]O2+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) + CaH[14C]O[18O]O+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) Ca[14C]O2[18O] 7.831e-23 7.844e-23 -22.106 -22.105 0.001 (0) H[14C]O[18O]2- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) H[14C][18O]2O- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) @@ -20766,29 +20778,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.891 -69.891 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.892 -72.892 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.406 -69.406 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.407 -72.407 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.88 -17.74 -2.86 [13C]H4 + [13C]H4(g) -15.85 -18.71 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 - [14C]H4(g) -27.56 -30.42 -2.86 [14C]H4 + [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] - [18O]2(g) -70.60 -72.89 -2.29 [18O]2 + [18O]2(g) -70.12 -72.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20802,14 +20814,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.93 -15.79 -2.86 CH4 + CH4(g) -13.90 -16.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.54 -12.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.60 -67.49 -2.89 O2 - O[18O](g) -67.30 -70.19 -2.89 O[18O] + O2(g) -64.11 -67.01 -2.89 O2 + O[18O](g) -66.81 -69.71 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20904,7 +20916,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 2.17557e-15 0.18502 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9873 permil - R(13C) HCO3- 1.11808e-02 0.050964 permil + R(13C) HCO3- 1.11808e-02 0.050965 permil R(14C) HCO3- 2.21359e-15 0.18825 pmc R(18O) CO3-2 1.99520e-03 -4.9873 permil R(13C) CO3-2 1.11647e-02 -1.3842 permil @@ -20924,14 +20936,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7571e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.658e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.199e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.8208e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20949,16 +20961,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.333 Adjusted to redox equilibrium + pe = -2.194 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.774e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 118 (219 overall) + Iterations = 81 (182 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20970,25 +20982,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.426e-16 - CH4 1.426e-16 1.429e-16 -15.846 -15.845 0.001 (0) +C(-4) 1.098e-17 + CH4 1.098e-17 1.100e-17 -16.959 -16.959 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -20996,23 +21008,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.939e-13 - H2 3.470e-13 3.475e-13 -12.460 -12.459 0.001 (0) +H(0) 3.655e-13 + H2 1.828e-13 1.831e-13 -12.738 -12.737 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.464 -67.464 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.863 -69.863 0.001 (0) -[13C](-4) 1.581e-18 - [13C]H4 1.581e-18 1.584e-18 -17.801 -17.800 0.001 (0) + O2 0.000e+00 0.000e+00 -66.908 -66.907 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.307 -69.306 0.001 (0) +[13C](-4) 1.217e-19 + [13C]H4 1.217e-19 1.219e-19 -18.915 -18.914 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -21021,56 +21033,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.103e-31 - [14C]H4 3.103e-31 3.108e-31 -30.508 -30.507 0.001 (0) +[14C](-4) 2.389e-32 + [14C]H4 2.389e-32 2.393e-32 -31.622 -31.621 0.001 (0) [14C](4) 1.289e-17 H[14C]O3- 1.041e-17 9.525e-18 -16.982 -17.021 -0.039 (0) [14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001 (0) CaH[14C]O3+ 2.199e-19 2.017e-19 -18.658 -18.695 -0.037 (0) - H[14C]O2[18O]- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) - H[14C]O[18O]O- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) H[14C][18O]O2- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + H[14C]O[18O]O- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + H[14C]O2[18O]- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) Ca[14C]O3 1.205e-20 1.207e-20 -19.919 -19.918 0.001 (0) [14C]O[18O] 9.009e-21 9.023e-21 -20.045 -20.045 0.001 (0) [14C]O3-2 6.183e-21 4.331e-21 -20.209 -20.363 -0.155 (0) CaH[14C]O2[18O]+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) - CaH[14C]O[18O]O+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) CaH[14C][18O]O2+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) + CaH[14C]O[18O]O+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) Ca[14C]O2[18O] 7.214e-23 7.226e-23 -22.142 -22.141 0.001 (0) - H[14C]O[18O]2- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) H[14C][18O]2O- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) H[14C][18O]O[18O]- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) + H[14C]O[18O]2- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) [14C]O2[18O]-2 3.701e-23 2.593e-23 -22.432 -22.586 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.863 -69.863 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.865 -72.864 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.307 -69.306 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.308 -72.307 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.94 -17.80 -2.86 [13C]H4 + [13C]H4(g) -16.05 -18.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 - [14C]H4(g) -27.65 -30.51 -2.86 [14C]H4 + [14C]H4(g) -28.76 -31.62 -2.86 [14C]H4 [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] - [18O]2(g) -70.57 -72.86 -2.29 [18O]2 + [18O]2(g) -70.02 -72.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21084,14 +21096,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.99 -15.85 -2.86 CH4 + CH4(g) -14.10 -16.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.31 -12.46 -3.15 H2 + H2(g) -9.59 -12.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.57 -67.46 -2.89 O2 - O[18O](g) -67.27 -70.16 -2.89 O[18O] + O2(g) -64.01 -66.91 -2.89 O2 + O[18O](g) -66.71 -69.61 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21186,7 +21198,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 2.00420e-15 0.17044 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9872 permil - R(13C) HCO3- 1.11808e-02 0.054113 permil + R(13C) HCO3- 1.11808e-02 0.054114 permil R(14C) HCO3- 2.03922e-15 0.17342 pmc R(18O) CO3-2 1.99520e-03 -4.9872 permil R(13C) CO3-2 1.11648e-02 -1.3811 permil @@ -21206,14 +21218,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6768e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7755e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21231,16 +21243,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.335 Adjusted to redox equilibrium + pe = -2.179 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.774e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 111 (212 overall) + Iterations = 63 (164 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21252,15 +21264,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.460e-16 - CH4 1.460e-16 1.463e-16 -15.836 -15.835 0.001 (0) +C(-4) 8.305e-18 + CH4 8.305e-18 8.319e-18 -17.081 -17.080 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -21268,9 +21280,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -21278,81 +21290,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.980e-13 - H2 3.490e-13 3.496e-13 -12.457 -12.456 0.001 (0) +H(0) 3.409e-13 + H2 1.704e-13 1.707e-13 -12.768 -12.768 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.470 -67.469 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.869 -69.868 0.001 (0) -[13C](-4) 1.619e-18 - [13C]H4 1.619e-18 1.621e-18 -17.791 -17.790 0.001 (0) + O2 0.000e+00 0.000e+00 -66.847 -66.846 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.246 -69.245 0.001 (0) +[13C](-4) 9.205e-20 + [13C]H4 9.205e-20 9.221e-20 -19.036 -19.035 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.927e-31 - [14C]H4 2.927e-31 2.932e-31 -30.534 -30.533 0.001 (0) +[14C](-4) 1.664e-32 + [14C]H4 1.664e-32 1.667e-32 -31.779 -31.778 0.001 (0) [14C](4) 1.187e-17 H[14C]O3- 9.591e-18 8.775e-18 -17.018 -17.057 -0.039 (0) [14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001 (0) CaH[14C]O3+ 2.025e-19 1.858e-19 -18.693 -18.731 -0.037 (0) - H[14C]O2[18O]- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) - H[14C]O[18O]O- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) H[14C][18O]O2- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + H[14C]O[18O]O- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + H[14C]O2[18O]- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) Ca[14C]O3 1.110e-20 1.112e-20 -19.955 -19.954 0.001 (0) [14C]O[18O] 8.299e-21 8.313e-21 -20.081 -20.080 0.001 (0) [14C]O3-2 5.696e-21 3.990e-21 -20.244 -20.399 -0.155 (0) CaH[14C]O2[18O]+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) - CaH[14C]O[18O]O+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) CaH[14C][18O]O2+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) + CaH[14C]O[18O]O+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) Ca[14C]O2[18O] 6.646e-23 6.657e-23 -22.177 -22.177 0.001 (0) + H[14C][18O]O[18O]- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) H[14C]O[18O]2- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) H[14C][18O]2O- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) - H[14C][18O]O[18O]- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) [14C]O2[18O]-2 3.409e-23 2.388e-23 -22.467 -22.622 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.869 -69.868 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.870 -72.869 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.246 -69.245 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.247 -72.246 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.93 -17.79 -2.86 [13C]H4 + [13C]H4(g) -16.18 -19.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -27.67 -30.53 -2.86 [14C]H4 + [14C]H4(g) -28.92 -31.78 -2.86 [14C]H4 [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] - [18O]2(g) -70.58 -72.87 -2.29 [18O]2 + [18O]2(g) -69.96 -72.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21366,14 +21378,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.97 -15.83 -2.86 CH4 + CH4(g) -14.22 -17.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.31 -12.46 -3.15 H2 + H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.58 -67.47 -2.89 O2 - O[18O](g) -67.28 -70.17 -2.89 O[18O] + O2(g) -63.95 -66.85 -2.89 O2 + O[18O](g) -66.65 -69.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21482,14 +21494,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6898e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7063e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3989e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21507,16 +21519,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.349 Adjusted to redox equilibrium + pe = -2.209 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.835e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 59 + Iterations = 50 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21528,25 +21540,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.918e-16 - CH4 1.918e-16 1.921e-16 -15.717 -15.716 0.001 (0) +C(-4) 1.444e-17 + CH4 1.444e-17 1.447e-17 -16.840 -16.840 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -21554,50 +21566,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.473e-13 - H2 3.736e-13 3.743e-13 -12.428 -12.427 0.001 (0) +H(0) 3.914e-13 + H2 1.957e-13 1.960e-13 -12.708 -12.708 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.529 -67.528 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.928 -69.927 0.001 (0) -[13C](-4) 2.126e-18 - [13C]H4 2.126e-18 2.130e-18 -17.672 -17.672 0.001 (0) + O2 0.000e+00 0.000e+00 -66.967 -66.966 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.366 -69.365 0.001 (0) +[13C](-4) 1.601e-19 + [13C]H4 1.601e-19 1.603e-19 -18.796 -18.795 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.542e-31 - [14C]H4 3.542e-31 3.547e-31 -30.451 -30.450 0.001 (0) +[14C](-4) 2.667e-32 + [14C]H4 2.667e-32 2.671e-32 -31.574 -31.573 0.001 (0) [14C](4) 1.094e-17 H[14C]O3- 8.836e-18 8.084e-18 -17.054 -17.092 -0.039 (0) [14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001 (0) CaH[14C]O3+ 1.866e-19 1.712e-19 -18.729 -18.767 -0.037 (0) - H[14C]O2[18O]- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) - H[14C]O[18O]O- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) H[14C][18O]O2- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + H[14C]O[18O]O- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + H[14C]O2[18O]- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) Ca[14C]O3 1.023e-20 1.025e-20 -19.990 -19.989 0.001 (0) [14C]O[18O] 7.645e-21 7.658e-21 -20.117 -20.116 0.001 (0) [14C]O3-2 5.247e-21 3.676e-21 -20.280 -20.435 -0.155 (0) CaH[14C]O2[18O]+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) - CaH[14C]O[18O]O+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) CaH[14C][18O]O2+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) + CaH[14C]O[18O]O+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) Ca[14C]O2[18O] 6.122e-23 6.132e-23 -22.213 -22.212 0.001 (0) H[14C]O[18O]2- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) H[14C][18O]2O- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) @@ -21606,29 +21618,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.928 -69.927 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.929 -72.928 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.366 -69.365 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.367 -72.367 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.81 -17.67 -2.86 [13C]H4 + [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 - [14C]H4(g) -27.59 -30.45 -2.86 [14C]H4 + [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] - [18O]2(g) -70.64 -72.93 -2.29 [18O]2 + [18O]2(g) -70.08 -72.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21642,14 +21654,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.86 -15.72 -2.86 CH4 + CH4(g) -13.98 -16.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.28 -12.43 -3.15 H2 + H2(g) -9.56 -12.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.64 -67.53 -2.89 O2 - O[18O](g) -67.34 -70.23 -2.89 O[18O] + O2(g) -64.07 -66.97 -2.89 O2 + O[18O](g) -66.77 -69.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21673,12 +21685,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 84. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -21764,14 +21770,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7969e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7585e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21789,16 +21795,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.340 Adjusted to redox equilibrium + pe = -2.164 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.835e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 111 (212 overall) + Iterations = 48 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21810,14 +21816,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.604e-16 - CH4 1.604e-16 1.607e-16 -15.795 -15.794 0.001 (0) +C(-4) 6.357e-18 + CH4 6.357e-18 6.367e-18 -17.197 -17.196 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -21826,9 +21832,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -21836,23 +21842,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.146e-13 - H2 3.573e-13 3.579e-13 -12.447 -12.446 0.001 (0) +H(0) 3.188e-13 + H2 1.594e-13 1.597e-13 -12.797 -12.797 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.490 -67.489 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.889 -69.888 0.001 (0) -[13C](-4) 1.778e-18 - [13C]H4 1.778e-18 1.781e-18 -17.750 -17.749 0.001 (0) + O2 0.000e+00 0.000e+00 -66.789 -66.788 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.188 -69.187 0.001 (0) +[13C](-4) 7.046e-20 + [13C]H4 7.046e-20 7.057e-20 -19.152 -19.151 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -21861,56 +21867,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.729e-31 - [14C]H4 2.729e-31 2.733e-31 -30.564 -30.563 0.001 (0) +[14C](-4) 1.081e-32 + [14C]H4 1.081e-32 1.083e-32 -31.966 -31.965 0.001 (0) [14C](4) 1.008e-17 H[14C]O3- 8.140e-18 7.447e-18 -17.089 -17.128 -0.039 (0) [14C]O2 1.694e-18 1.697e-18 -17.771 -17.770 0.001 (0) CaH[14C]O3+ 1.719e-19 1.577e-19 -18.765 -18.802 -0.037 (0) - H[14C]O2[18O]- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) - H[14C]O[18O]O- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) H[14C][18O]O2- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + H[14C]O[18O]O- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + H[14C]O2[18O]- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) Ca[14C]O3 9.423e-21 9.438e-21 -20.026 -20.025 0.001 (0) [14C]O[18O] 7.043e-21 7.055e-21 -20.152 -20.152 0.001 (0) [14C]O3-2 4.834e-21 3.386e-21 -20.316 -20.470 -0.155 (0) CaH[14C]O2[18O]+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) - CaH[14C]O[18O]O+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) CaH[14C][18O]O2+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) + CaH[14C]O[18O]O+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) Ca[14C]O2[18O] 5.640e-23 5.649e-23 -22.249 -22.248 0.001 (0) - H[14C]O[18O]2- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) H[14C][18O]2O- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) H[14C][18O]O[18O]- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) + H[14C]O[18O]2- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) [14C]O2[18O]-2 2.893e-23 2.027e-23 -22.539 -22.693 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.889 -69.888 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.890 -72.889 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.188 -69.187 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.189 -72.188 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.89 -17.75 -2.86 [13C]H4 + [13C]H4(g) -16.29 -19.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -27.70 -30.56 -2.86 [14C]H4 + [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] - [18O]2(g) -70.60 -72.89 -2.29 [18O]2 + [18O]2(g) -69.90 -72.19 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21924,14 +21930,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.93 -15.79 -2.86 CH4 + CH4(g) -14.34 -17.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.65 -12.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.60 -67.49 -2.89 O2 - O[18O](g) -67.30 -70.19 -2.89 O[18O] + O2(g) -63.90 -66.79 -2.89 O2 + O[18O](g) -66.60 -69.49 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22020,7 +22026,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 1.56690e-15 0.13325 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9868 permil - R(13C) HCO3- 1.11809e-02 0.062154 permil + R(13C) HCO3- 1.11809e-02 0.062153 permil R(14C) HCO3- 1.59429e-15 0.13558 pmc R(18O) CO3-2 1.99520e-03 -4.9868 permil R(13C) CO3-2 1.11648e-02 -1.373 permil @@ -22040,14 +22046,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5747e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5583e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22065,16 +22071,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.339 Adjusted to redox equilibrium + pe = -2.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.392e-13 + Electrical balance (eq) = 5.835e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 73 + Iterations = 76 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22086,25 +22092,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.575e-16 - CH4 1.575e-16 1.577e-16 -15.803 -15.802 0.001 (0) +C(-4) 7.435e-18 + CH4 7.435e-18 7.447e-18 -17.129 -17.128 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -22112,81 +22118,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.113e-13 - H2 3.557e-13 3.562e-13 -12.449 -12.448 0.001 (0) +H(0) 3.316e-13 + H2 1.658e-13 1.661e-13 -12.780 -12.780 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.486 -67.485 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.885 -69.884 0.001 (0) -[13C](-4) 1.746e-18 - [13C]H4 1.746e-18 1.748e-18 -17.758 -17.757 0.001 (0) + O2 0.000e+00 0.000e+00 -66.823 -66.822 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.222 -69.221 0.001 (0) +[13C](-4) 8.241e-20 + [13C]H4 8.241e-20 8.255e-20 -19.084 -19.083 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.467e-31 - [14C]H4 2.467e-31 2.472e-31 -30.608 -30.607 0.001 (0) +[14C](-4) 1.165e-32 + [14C]H4 1.165e-32 1.167e-32 -31.934 -31.933 0.001 (0) [14C](4) 9.283e-18 H[14C]O3- 7.499e-18 6.860e-18 -17.125 -17.164 -0.039 (0) [14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001 (0) CaH[14C]O3+ 1.583e-19 1.453e-19 -18.800 -18.838 -0.037 (0) - H[14C]O2[18O]- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) - H[14C]O[18O]O- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) H[14C][18O]O2- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + H[14C]O[18O]O- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + H[14C]O2[18O]- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) Ca[14C]O3 8.681e-21 8.695e-21 -20.061 -20.061 0.001 (0) [14C]O[18O] 6.488e-21 6.499e-21 -20.188 -20.187 0.001 (0) [14C]O3-2 4.453e-21 3.120e-21 -20.351 -20.506 -0.155 (0) CaH[14C]O2[18O]+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) - CaH[14C]O[18O]O+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) CaH[14C][18O]O2+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) + CaH[14C]O[18O]O+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) Ca[14C]O2[18O] 5.196e-23 5.204e-23 -22.284 -22.284 0.001 (0) + H[14C][18O]O[18O]- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) H[14C]O[18O]2- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) H[14C][18O]2O- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) - H[14C][18O]O[18O]- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) [14C]O2[18O]-2 2.665e-23 1.867e-23 -22.574 -22.729 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.885 -69.884 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.886 -72.885 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.222 -69.221 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.223 -72.222 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.90 -17.76 -2.86 [13C]H4 + [13C]H4(g) -16.22 -19.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 - [14C]H4(g) -27.75 -30.61 -2.86 [14C]H4 + [14C]H4(g) -29.07 -31.93 -2.86 [14C]H4 [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] - [18O]2(g) -70.59 -72.89 -2.29 [18O]2 + [18O]2(g) -69.93 -72.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22200,14 +22206,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.94 -15.80 -2.86 CH4 + CH4(g) -14.27 -17.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.63 -12.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.49 -2.89 O2 - O[18O](g) -67.29 -70.19 -2.89 O[18O] + O2(g) -63.93 -66.82 -2.89 O2 + O[18O](g) -66.63 -69.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22231,6 +22237,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 86. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -22316,14 +22328,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6341e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6543e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.843e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22341,16 +22353,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.330 Adjusted to redox equilibrium + pe = -2.141 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.392e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 61 + Iterations = 125 (226 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22362,15 +22374,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.340e-16 - CH4 1.340e-16 1.342e-16 -15.873 -15.872 0.001 (0) +C(-4) 4.115e-18 + CH4 4.115e-18 4.122e-18 -17.386 -17.385 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -22378,9 +22390,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -22388,50 +22400,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.832e-13 - H2 3.416e-13 3.422e-13 -12.466 -12.466 0.001 (0) +H(0) 2.860e-13 + H2 1.430e-13 1.432e-13 -12.845 -12.844 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.451 -67.450 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.850 -69.849 0.001 (0) -[13C](-4) 1.485e-18 - [13C]H4 1.485e-18 1.488e-18 -17.828 -17.827 0.001 (0) + O2 0.000e+00 0.000e+00 -66.695 -66.694 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.094 -69.093 0.001 (0) +[13C](-4) 4.561e-20 + [13C]H4 4.561e-20 4.569e-20 -19.341 -19.340 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.934e-31 - [14C]H4 1.934e-31 1.938e-31 -30.713 -30.713 0.001 (0) +[14C](-4) 5.940e-33 + [14C]H4 5.940e-33 5.950e-33 -32.226 -32.225 0.001 (0) [14C](4) 8.552e-18 H[14C]O3- 6.908e-18 6.320e-18 -17.161 -17.199 -0.039 (0) [14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001 (0) CaH[14C]O3+ 1.459e-19 1.338e-19 -18.836 -18.874 -0.037 (0) - H[14C]O2[18O]- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) - H[14C]O[18O]O- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) H[14C][18O]O2- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + H[14C]O[18O]O- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + H[14C]O2[18O]- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) Ca[14C]O3 7.997e-21 8.010e-21 -20.097 -20.096 0.001 (0) [14C]O[18O] 5.977e-21 5.987e-21 -20.224 -20.223 0.001 (0) [14C]O3-2 4.102e-21 2.874e-21 -20.387 -20.542 -0.155 (0) CaH[14C]O2[18O]+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) - CaH[14C]O[18O]O+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) CaH[14C][18O]O2+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) + CaH[14C]O[18O]O+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) Ca[14C]O2[18O] 4.787e-23 4.794e-23 -22.320 -22.319 0.001 (0) H[14C]O[18O]2- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) H[14C][18O]2O- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) @@ -22440,29 +22452,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.850 -69.849 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.851 -72.850 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.094 -69.093 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.095 -72.094 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.97 -17.83 -2.86 [13C]H4 + [13C]H4(g) -16.48 -19.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -27.85 -30.71 -2.86 [14C]H4 + [14C]H4(g) -29.37 -32.23 -2.86 [14C]H4 [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] - [18O]2(g) -70.56 -72.85 -2.29 [18O]2 + [18O]2(g) -69.80 -72.09 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22476,14 +22488,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.01 -15.87 -2.86 CH4 + CH4(g) -14.52 -17.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.32 -12.47 -3.15 H2 + H2(g) -9.69 -12.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.56 -67.45 -2.89 O2 - O[18O](g) -67.26 -70.15 -2.89 O[18O] + O2(g) -63.80 -66.69 -2.89 O2 + O[18O](g) -66.50 -69.39 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22592,14 +22604,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6013e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6886e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5099e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1538e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22617,16 +22629,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.319 Adjusted to redox equilibrium + pe = -2.093 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.392e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 91 + Iterations = 100 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22638,25 +22650,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.107e-16 - CH4 1.107e-16 1.109e-16 -15.956 -15.955 0.001 (0) +C(-4) 1.714e-18 + CH4 1.714e-18 1.717e-18 -17.766 -17.765 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -22664,23 +22676,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.514e-13 - H2 3.257e-13 3.262e-13 -12.487 -12.486 0.001 (0) +H(0) 2.298e-13 + H2 1.149e-13 1.151e-13 -12.940 -12.939 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.409 -67.409 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.808 -69.808 0.001 (0) -[13C](-4) 1.227e-18 - [13C]H4 1.227e-18 1.229e-18 -17.911 -17.910 0.001 (0) + O2 0.000e+00 0.000e+00 -66.504 -66.504 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.903 -68.903 0.001 (0) +[13C](-4) 1.900e-20 + [13C]H4 1.900e-20 1.903e-20 -19.721 -19.721 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -22689,56 +22701,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.472e-31 - [14C]H4 1.472e-31 1.475e-31 -30.832 -30.831 0.001 (0) +[14C](-4) 2.279e-33 + [14C]H4 2.279e-33 2.283e-33 -32.642 -32.641 0.001 (0) [14C](4) 7.878e-18 H[14C]O3- 6.364e-18 5.822e-18 -17.196 -17.235 -0.039 (0) [14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001 (0) CaH[14C]O3+ 1.344e-19 1.233e-19 -18.872 -18.909 -0.037 (0) - H[14C]O2[18O]- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) - H[14C]O[18O]O- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) H[14C][18O]O2- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + H[14C]O[18O]O- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + H[14C]O2[18O]- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) Ca[14C]O3 7.367e-21 7.379e-21 -20.133 -20.132 0.001 (0) [14C]O[18O] 5.506e-21 5.515e-21 -20.259 -20.258 0.001 (0) [14C]O3-2 3.779e-21 2.647e-21 -20.423 -20.577 -0.155 (0) CaH[14C]O2[18O]+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) - CaH[14C]O[18O]O+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) CaH[14C][18O]O2+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) + CaH[14C]O[18O]O+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) Ca[14C]O2[18O] 4.410e-23 4.417e-23 -22.356 -22.355 0.001 (0) - H[14C]O[18O]2- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) H[14C][18O]2O- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) H[14C][18O]O[18O]- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) + H[14C]O[18O]2- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) [14C]O2[18O]-2 2.262e-23 1.585e-23 -22.646 -22.800 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.808 -69.808 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.810 -72.809 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.903 -68.903 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.904 -71.904 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.05 -17.91 -2.86 [13C]H4 + [13C]H4(g) -16.86 -19.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 - [14C]H4(g) -27.97 -30.83 -2.86 [14C]H4 + [14C]H4(g) -29.78 -32.64 -2.86 [14C]H4 [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] - [18O]2(g) -70.52 -72.81 -2.29 [18O]2 + [18O]2(g) -69.61 -71.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22752,14 +22764,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.10 -15.96 -2.86 CH4 + CH4(g) -14.91 -17.77 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.34 -12.49 -3.15 H2 + H2(g) -9.79 -12.94 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.52 -67.41 -2.89 O2 - O[18O](g) -67.22 -70.11 -2.89 O[18O] + O2(g) -63.61 -66.50 -2.89 O2 + O[18O](g) -66.31 -69.20 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22868,14 +22880,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.4966e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6507e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.0214e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.6209e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22893,16 +22905,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.322 Adjusted to redox equilibrium + pe = -2.101 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.392e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 + Iterations = 80 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22914,15 +22926,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.162e-16 - CH4 1.162e-16 1.164e-16 -15.935 -15.934 0.001 (0) +C(-4) 1.972e-18 + CH4 1.972e-18 1.975e-18 -17.705 -17.704 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -22930,9 +22942,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -22940,81 +22952,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.592e-13 - H2 3.296e-13 3.302e-13 -12.482 -12.481 0.001 (0) +H(0) 2.379e-13 + H2 1.190e-13 1.192e-13 -12.925 -12.924 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.420 -67.419 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.819 -69.818 0.001 (0) -[13C](-4) 1.288e-18 - [13C]H4 1.288e-18 1.290e-18 -17.890 -17.889 0.001 (0) + O2 0.000e+00 0.000e+00 -66.535 -66.534 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.934 -68.933 0.001 (0) +[13C](-4) 2.185e-20 + [13C]H4 2.185e-20 2.189e-20 -19.660 -19.660 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.423e-31 - [14C]H4 1.423e-31 1.426e-31 -30.847 -30.846 0.001 (0) +[14C](-4) 2.415e-33 + [14C]H4 2.415e-33 2.419e-33 -32.617 -32.616 0.001 (0) [14C](4) 7.257e-18 H[14C]O3- 5.862e-18 5.363e-18 -17.232 -17.271 -0.039 (0) [14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001 (0) CaH[14C]O3+ 1.238e-19 1.136e-19 -18.907 -18.945 -0.037 (0) - H[14C]O2[18O]- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) - H[14C]O[18O]O- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) H[14C][18O]O2- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + H[14C]O[18O]O- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + H[14C]O2[18O]- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) Ca[14C]O3 6.787e-21 6.798e-21 -20.168 -20.168 0.001 (0) [14C]O[18O] 5.073e-21 5.081e-21 -20.295 -20.294 0.001 (0) [14C]O3-2 3.481e-21 2.439e-21 -20.458 -20.613 -0.155 (0) CaH[14C]O2[18O]+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) - CaH[14C]O[18O]O+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) CaH[14C][18O]O2+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) + CaH[14C]O[18O]O+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) Ca[14C]O2[18O] 4.062e-23 4.069e-23 -22.391 -22.391 0.001 (0) + H[14C][18O]O[18O]- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) H[14C]O[18O]2- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) H[14C][18O]2O- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) - H[14C][18O]O[18O]- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) [14C]O2[18O]-2 2.084e-23 1.460e-23 -22.681 -22.836 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.819 -69.818 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.820 -72.819 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.934 -68.933 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.935 -71.934 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.03 -17.89 -2.86 [13C]H4 + [13C]H4(g) -16.80 -19.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 + [14C]H4(g) -29.76 -32.62 -2.86 [14C]H4 [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] - [18O]2(g) -70.53 -72.82 -2.29 [18O]2 + [18O]2(g) -69.64 -71.93 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23028,14 +23040,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.07 -15.93 -2.86 CH4 + CH4(g) -14.84 -17.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.33 -12.48 -3.15 H2 + H2(g) -9.77 -12.92 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.53 -67.42 -2.89 O2 - O[18O](g) -67.23 -70.12 -2.89 O[18O] + O2(g) -63.64 -66.53 -2.89 O2 + O[18O](g) -66.34 -69.23 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23059,12 +23071,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 89. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23130,7 +23136,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 1.12852e-15 0.095972 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9862 permil - R(13C) HCO3- 1.11810e-02 0.070221 permil + R(13C) HCO3- 1.11810e-02 0.07022 permil R(14C) HCO3- 1.14824e-15 0.097649 pmc R(18O) CO3-2 1.99520e-03 -4.9862 permil R(13C) CO3-2 1.11649e-02 -1.365 permil @@ -23150,14 +23156,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7502e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6666e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.199e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23175,16 +23181,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.337 Adjusted to redox equilibrium + pe = -2.117 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.425e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 53 (154 overall) + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23196,25 +23202,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.517e-16 - CH4 1.517e-16 1.520e-16 -15.819 -15.818 0.001 (0) +C(-4) 2.636e-18 + CH4 2.636e-18 2.640e-18 -17.579 -17.578 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -23222,50 +23228,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.047e-13 - H2 3.524e-13 3.530e-13 -12.453 -12.452 0.001 (0) +H(0) 2.559e-13 + H2 1.279e-13 1.281e-13 -12.893 -12.892 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.478 -67.477 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.877 -69.876 0.001 (0) -[13C](-4) 1.682e-18 - [13C]H4 1.682e-18 1.685e-18 -17.774 -17.773 0.001 (0) + O2 0.000e+00 0.000e+00 -66.598 -66.597 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.997 -68.996 0.001 (0) +[13C](-4) 2.922e-20 + [13C]H4 2.922e-20 2.927e-20 -19.534 -19.534 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.712e-31 - [14C]H4 1.712e-31 1.715e-31 -30.766 -30.766 0.001 (0) +[14C](-4) 2.975e-33 + [14C]H4 2.975e-33 2.980e-33 -32.527 -32.526 0.001 (0) [14C](4) 6.686e-18 H[14C]O3- 5.401e-18 4.941e-18 -17.268 -17.306 -0.039 (0) [14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001 (0) CaH[14C]O3+ 1.140e-19 1.046e-19 -18.943 -18.980 -0.037 (0) - H[14C]O2[18O]- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) - H[14C]O[18O]O- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) H[14C][18O]O2- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + H[14C]O[18O]O- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + H[14C]O2[18O]- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) Ca[14C]O3 6.252e-21 6.262e-21 -20.204 -20.203 0.001 (0) [14C]O[18O] 4.673e-21 4.681e-21 -20.330 -20.330 0.001 (0) [14C]O3-2 3.207e-21 2.247e-21 -20.494 -20.648 -0.155 (0) CaH[14C]O2[18O]+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) - CaH[14C]O[18O]O+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) CaH[14C][18O]O2+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) + CaH[14C]O[18O]O+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) Ca[14C]O2[18O] 3.742e-23 3.748e-23 -22.427 -22.426 0.001 (0) H[14C]O[18O]2- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) H[14C][18O]2O- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) @@ -23274,29 +23280,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.877 -69.876 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.878 -72.877 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.997 -68.996 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.998 -71.997 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 + [13C]H4(g) -16.67 -19.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -29.67 -32.53 -2.86 [14C]H4 [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] - [18O]2(g) -70.59 -72.88 -2.29 [18O]2 + [18O]2(g) -69.71 -72.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23310,14 +23316,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.96 -15.82 -2.86 CH4 + CH4(g) -14.72 -17.58 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.74 -12.89 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.58 -67.48 -2.89 O2 - O[18O](g) -67.28 -70.18 -2.89 O[18O] + O2(g) -63.70 -66.60 -2.89 O2 + O[18O](g) -66.40 -69.30 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23341,12 +23347,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 90. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23412,7 +23412,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 1.03963e-15 0.088412 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9861 permil - R(13C) HCO3- 1.11810e-02 0.071858 permil + R(13C) HCO3- 1.11810e-02 0.071857 permil R(14C) HCO3- 1.05779e-15 0.089957 pmc R(18O) CO3-2 1.99520e-03 -4.9861 permil R(13C) CO3-2 1.11650e-02 -1.3633 permil @@ -23432,14 +23432,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.692e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.585e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23457,16 +23457,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.315 Adjusted to redox equilibrium + pe = -2.079 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 122 (223 overall) + Iterations = 61 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23478,14 +23478,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.020e-16 - CH4 1.020e-16 1.022e-16 -15.991 -15.991 0.001 (0) +C(-4) 1.314e-18 + CH4 1.314e-18 1.316e-18 -17.881 -17.881 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -23494,9 +23494,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -23504,23 +23504,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.381e-13 - H2 3.191e-13 3.196e-13 -12.496 -12.495 0.001 (0) +H(0) 2.150e-13 + H2 1.075e-13 1.077e-13 -12.969 -12.968 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.392 -67.391 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.791 -69.790 0.001 (0) -[13C](-4) 1.131e-18 - [13C]H4 1.131e-18 1.132e-18 -17.947 -17.946 0.001 (0) + O2 0.000e+00 0.000e+00 -66.447 -66.446 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) +[13C](-4) 1.457e-20 + [13C]H4 1.457e-20 1.459e-20 -19.837 -19.836 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -23529,56 +23529,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.060e-31 - [14C]H4 1.060e-31 1.062e-31 -30.975 -30.974 0.001 (0) +[14C](-4) 1.366e-33 + [14C]H4 1.366e-33 1.369e-33 -32.864 -32.864 0.001 (0) [14C](4) 6.159e-18 H[14C]O3- 4.975e-18 4.552e-18 -17.303 -17.342 -0.039 (0) [14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001 (0) CaH[14C]O3+ 1.051e-19 9.638e-20 -18.979 -19.016 -0.037 (0) - H[14C]O2[18O]- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) - H[14C]O[18O]O- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) H[14C][18O]O2- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + H[14C]O[18O]O- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + H[14C]O2[18O]- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) Ca[14C]O3 5.759e-21 5.769e-21 -20.240 -20.239 0.001 (0) [14C]O[18O] 4.305e-21 4.312e-21 -20.366 -20.365 0.001 (0) [14C]O3-2 2.955e-21 2.070e-21 -20.530 -20.684 -0.155 (0) CaH[14C]O2[18O]+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) - CaH[14C]O[18O]O+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) CaH[14C][18O]O2+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) + CaH[14C]O[18O]O+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) Ca[14C]O2[18O] 3.447e-23 3.453e-23 -22.463 -22.462 0.001 (0) - H[14C]O[18O]2- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) H[14C][18O]2O- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) H[14C][18O]O[18O]- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) + H[14C]O[18O]2- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) [14C]O2[18O]-2 1.768e-23 1.239e-23 -22.752 -22.907 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.791 -69.790 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.792 -72.791 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.847 -71.846 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.09 -17.95 -2.86 [13C]H4 + [13C]H4(g) -16.98 -19.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -28.11 -30.97 -2.86 [14C]H4 + [14C]H4(g) -30.00 -32.86 -2.86 [14C]H4 [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] - [18O]2(g) -70.50 -72.79 -2.29 [18O]2 + [18O]2(g) -69.56 -71.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23592,14 +23592,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.13 -15.99 -2.86 CH4 + CH4(g) -15.02 -17.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.35 -12.50 -3.15 H2 + H2(g) -9.82 -12.97 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.50 -67.39 -2.89 O2 - O[18O](g) -67.20 -70.09 -2.89 O[18O] + O2(g) -63.55 -66.45 -2.89 O2 + O[18O](g) -66.25 -69.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23623,6 +23623,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 91. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23708,14 +23714,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5146e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6089e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23733,16 +23739,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.333 Adjusted to redox equilibrium + pe = -2.096 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 92 + Iterations = 58 (159 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23754,25 +23760,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.424e-16 - CH4 1.424e-16 1.426e-16 -15.847 -15.846 0.001 (0) +C(-4) 1.788e-18 + CH4 1.788e-18 1.791e-18 -17.748 -17.747 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -23780,81 +23786,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.936e-13 - H2 3.468e-13 3.474e-13 -12.460 -12.459 0.001 (0) +H(0) 2.322e-13 + H2 1.161e-13 1.163e-13 -12.935 -12.934 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.464 -67.463 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.863 -69.862 0.001 (0) -[13C](-4) 1.578e-18 - [13C]H4 1.578e-18 1.581e-18 -17.802 -17.801 0.001 (0) + O2 0.000e+00 0.000e+00 -66.514 -66.513 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.913 -68.912 0.001 (0) +[13C](-4) 1.982e-20 + [13C]H4 1.982e-20 1.985e-20 -19.703 -19.702 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.363e-31 - [14C]H4 1.363e-31 1.366e-31 -30.865 -30.865 0.001 (0) +[14C](-4) 1.713e-33 + [14C]H4 1.713e-33 1.715e-33 -32.766 -32.766 0.001 (0) [14C](4) 5.674e-18 H[14C]O3- 4.583e-18 4.193e-18 -17.339 -17.377 -0.039 (0) [14C]O2 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) CaH[14C]O3+ 9.679e-20 8.878e-20 -19.014 -19.052 -0.037 (0) - H[14C]O2[18O]- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) - H[14C]O[18O]O- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) H[14C][18O]O2- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + H[14C]O[18O]O- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + H[14C]O2[18O]- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) Ca[14C]O3 5.306e-21 5.315e-21 -20.275 -20.275 0.001 (0) [14C]O[18O] 3.966e-21 3.972e-21 -20.402 -20.401 0.001 (0) [14C]O3-2 2.722e-21 1.907e-21 -20.565 -20.720 -0.155 (0) CaH[14C]O2[18O]+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) - CaH[14C]O[18O]O+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) CaH[14C][18O]O2+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) + CaH[14C]O[18O]O+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) Ca[14C]O2[18O] 3.176e-23 3.181e-23 -22.498 -22.497 0.001 (0) + H[14C][18O]O[18O]- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) H[14C]O[18O]2- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) H[14C][18O]2O- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) - H[14C][18O]O[18O]- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) [14C]O2[18O]-2 1.629e-23 1.141e-23 -22.788 -22.943 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.863 -69.862 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.864 -72.863 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.913 -68.912 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.914 -71.913 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.94 -17.80 -2.86 [13C]H4 + [13C]H4(g) -16.84 -19.70 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -28.00 -30.86 -2.86 [14C]H4 + [14C]H4(g) -29.91 -32.77 -2.86 [14C]H4 [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] - [18O]2(g) -70.57 -72.86 -2.29 [18O]2 + [18O]2(g) -69.62 -71.91 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23868,14 +23874,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.99 -15.85 -2.86 CH4 + CH4(g) -14.89 -17.75 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.31 -12.46 -3.15 H2 + H2(g) -9.78 -12.93 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.57 -67.46 -2.89 O2 - O[18O](g) -67.27 -70.16 -2.89 O[18O] + O2(g) -63.62 -66.51 -2.89 O2 + O[18O](g) -66.32 -69.21 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23899,12 +23905,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 92. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23979,7 +23979,7 @@ Calcite 5.00e-04 R(14C) CH4(aq) 8.82289e-16 0.075032 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0556 permil - R(14C) Calcite 9.01268e-16 0.076646 pmc + R(14C) Calcite 9.01267e-16 0.076646 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23990,14 +23990,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6337e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7676e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.3323e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24015,16 +24015,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.343 Adjusted to redox equilibrium + pe = -2.073 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 109 (210 overall) + Iterations = 55 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24036,15 +24036,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.712e-16 - CH4 1.712e-16 1.715e-16 -15.767 -15.766 0.001 (0) +C(-4) 1.170e-18 + CH4 1.170e-18 1.172e-18 -17.932 -17.931 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -24052,9 +24052,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -24062,50 +24062,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.263e-13 - H2 3.632e-13 3.638e-13 -12.440 -12.439 0.001 (0) +H(0) 2.089e-13 + H2 1.044e-13 1.046e-13 -12.981 -12.980 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.504 -67.503 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.903 -69.902 0.001 (0) -[13C](-4) 1.898e-18 - [13C]H4 1.898e-18 1.901e-18 -17.722 -17.721 0.001 (0) + O2 0.000e+00 0.000e+00 -66.422 -66.421 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.821 -68.820 0.001 (0) +[13C](-4) 1.297e-20 + [13C]H4 1.297e-20 1.299e-20 -19.887 -19.886 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.510e-31 - [14C]H4 1.510e-31 1.513e-31 -30.821 -30.820 0.001 (0) +[14C](-4) 1.033e-33 + [14C]H4 1.033e-33 1.034e-33 -32.986 -32.985 0.001 (0) [14C](4) 5.227e-18 H[14C]O3- 4.222e-18 3.863e-18 -17.374 -17.413 -0.039 (0) [14C]O2 8.786e-19 8.800e-19 -18.056 -18.056 0.001 (0) CaH[14C]O3+ 8.916e-20 8.179e-20 -19.050 -19.087 -0.037 (0) - H[14C]O2[18O]- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) - H[14C]O[18O]O- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) H[14C][18O]O2- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + H[14C]O[18O]O- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + H[14C]O2[18O]- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) Ca[14C]O3 4.888e-21 4.896e-21 -20.311 -20.310 0.001 (0) [14C]O[18O] 3.653e-21 3.659e-21 -20.437 -20.437 0.001 (0) [14C]O3-2 2.507e-21 1.757e-21 -20.601 -20.755 -0.155 (0) CaH[14C]O2[18O]+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) - CaH[14C]O[18O]O+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) CaH[14C][18O]O2+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) + CaH[14C]O[18O]O+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) Ca[14C]O2[18O] 2.926e-23 2.930e-23 -22.534 -22.533 0.001 (0) H[14C]O[18O]2- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) H[14C][18O]2O- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) @@ -24114,29 +24114,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.903 -69.902 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.904 -72.903 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.821 -68.820 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.822 -71.821 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.86 -17.72 -2.86 [13C]H4 + [13C]H4(g) -17.03 -19.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 - [14C]H4(g) -27.96 -30.82 -2.86 [14C]H4 + [14C]H4(g) -30.13 -32.99 -2.86 [14C]H4 [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] - [18O]2(g) -70.61 -72.90 -2.29 [18O]2 + [18O]2(g) -69.53 -71.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24150,14 +24150,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.91 -15.77 -2.86 CH4 + CH4(g) -15.07 -17.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.29 -12.44 -3.15 H2 + H2(g) -9.83 -12.98 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.61 -67.50 -2.89 O2 - O[18O](g) -67.31 -70.20 -2.89 O[18O] + O2(g) -63.53 -66.42 -2.89 O2 + O[18O](g) -66.23 -69.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24181,12 +24181,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 93. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -24272,14 +24266,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6092e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5781e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24297,16 +24291,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.346 Adjusted to redox equilibrium + pe = -2.109 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 80 (181 overall) + Iterations = 64 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24318,25 +24312,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.806e-16 - CH4 1.806e-16 1.809e-16 -15.743 -15.743 0.001 (0) +C(-4) 2.300e-18 + CH4 2.300e-18 2.303e-18 -17.638 -17.638 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -24344,23 +24338,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.361e-13 - H2 3.681e-13 3.687e-13 -12.434 -12.433 0.001 (0) +H(0) 2.473e-13 + H2 1.236e-13 1.238e-13 -12.908 -12.907 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.516 -67.515 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.915 -69.914 0.001 (0) -[13C](-4) 2.002e-18 - [13C]H4 2.002e-18 2.005e-18 -17.699 -17.698 0.001 (0) + O2 0.000e+00 0.000e+00 -66.568 -66.567 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.967 -68.966 0.001 (0) +[13C](-4) 2.549e-20 + [13C]H4 2.549e-20 2.553e-20 -19.594 -19.593 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -24369,56 +24363,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.468e-31 - [14C]H4 1.468e-31 1.471e-31 -30.833 -30.833 0.001 (0) +[14C](-4) 1.869e-33 + [14C]H4 1.869e-33 1.872e-33 -32.728 -32.728 0.001 (0) [14C](4) 4.815e-18 H[14C]O3- 3.890e-18 3.559e-18 -17.410 -17.449 -0.039 (0) [14C]O2 8.094e-19 8.107e-19 -18.092 -18.091 0.001 (0) CaH[14C]O3+ 8.214e-20 7.535e-20 -19.085 -19.123 -0.037 (0) - H[14C]O2[18O]- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) - H[14C]O[18O]O- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) H[14C][18O]O2- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + H[14C]O[18O]O- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + H[14C]O2[18O]- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) Ca[14C]O3 4.503e-21 4.510e-21 -20.347 -20.346 0.001 (0) [14C]O[18O] 3.366e-21 3.371e-21 -20.473 -20.472 0.001 (0) [14C]O3-2 2.310e-21 1.618e-21 -20.636 -20.791 -0.155 (0) CaH[14C]O2[18O]+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) - CaH[14C]O[18O]O+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) CaH[14C][18O]O2+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) + CaH[14C]O[18O]O+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) Ca[14C]O2[18O] 2.695e-23 2.700e-23 -22.569 -22.569 0.001 (0) - H[14C]O[18O]2- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) H[14C][18O]2O- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) H[14C][18O]O[18O]- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) + H[14C]O[18O]2- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) [14C]O2[18O]-2 1.383e-23 9.686e-24 -22.859 -23.014 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.915 -69.914 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.916 -72.915 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.967 -68.966 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.968 -71.968 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.84 -17.70 -2.86 [13C]H4 + [13C]H4(g) -16.73 -19.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -27.97 -30.83 -2.86 [14C]H4 + [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] - [18O]2(g) -70.62 -72.92 -2.29 [18O]2 + [18O]2(g) -69.68 -71.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24432,14 +24426,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.88 -15.74 -2.86 CH4 + CH4(g) -14.78 -17.64 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.28 -12.43 -3.15 H2 + H2(g) -9.76 -12.91 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.62 -67.52 -2.89 O2 - O[18O](g) -67.32 -70.22 -2.89 O[18O] + O2(g) -63.68 -66.57 -2.89 O2 + O[18O](g) -66.38 -69.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24463,12 +24457,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 94. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -24534,7 +24522,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 7.48764e-16 0.063677 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9855 permil - R(13C) HCO3- 1.11811e-02 0.077218 permil + R(13C) HCO3- 1.11811e-02 0.077217 permil R(14C) HCO3- 7.61849e-16 0.064789 pmc R(18O) CO3-2 1.99520e-03 -4.9855 permil R(13C) CO3-2 1.11650e-02 -1.358 permil @@ -24554,14 +24542,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6176e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24579,16 +24567,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.344 Adjusted to redox equilibrium + pe = -2.118 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 118 (219 overall) + Iterations = 97 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24600,15 +24588,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.741e-16 - CH4 1.741e-16 1.743e-16 -15.759 -15.759 0.001 (0) +C(-4) 2.727e-18 + CH4 2.727e-18 2.732e-18 -17.564 -17.564 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -24616,9 +24604,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -24626,81 +24614,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.294e-13 - H2 3.647e-13 3.653e-13 -12.438 -12.437 0.001 (0) +H(0) 2.580e-13 + H2 1.290e-13 1.292e-13 -12.889 -12.889 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.508 -67.507 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.907 -69.906 0.001 (0) -[13C](-4) 1.929e-18 - [13C]H4 1.929e-18 1.933e-18 -17.715 -17.714 0.001 (0) + O2 0.000e+00 0.000e+00 -66.605 -66.605 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.004 -69.004 0.001 (0) +[13C](-4) 3.023e-20 + [13C]H4 3.023e-20 3.028e-20 -19.520 -19.519 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.303e-31 - [14C]H4 1.303e-31 1.305e-31 -30.885 -30.884 0.001 (0) +[14C](-4) 2.042e-33 + [14C]H4 2.042e-33 2.046e-33 -32.690 -32.689 0.001 (0) [14C](4) 4.436e-18 H[14C]O3- 3.583e-18 3.278e-18 -17.446 -17.484 -0.039 (0) [14C]O2 7.456e-19 7.468e-19 -18.127 -18.127 0.001 (0) CaH[14C]O3+ 7.567e-20 6.941e-20 -19.121 -19.159 -0.037 (0) - H[14C]O2[18O]- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) - H[14C]O[18O]O- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) H[14C][18O]O2- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + H[14C]O[18O]O- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + H[14C]O2[18O]- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) Ca[14C]O3 4.148e-21 4.155e-21 -20.382 -20.381 0.001 (0) [14C]O[18O] 3.100e-21 3.106e-21 -20.509 -20.508 0.001 (0) [14C]O3-2 2.128e-21 1.491e-21 -20.672 -20.827 -0.155 (0) CaH[14C]O2[18O]+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) - CaH[14C]O[18O]O+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) CaH[14C][18O]O2+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) + CaH[14C]O[18O]O+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) Ca[14C]O2[18O] 2.483e-23 2.487e-23 -22.605 -22.604 0.001 (0) + H[14C][18O]O[18O]- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) H[14C]O[18O]2- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) H[14C][18O]2O- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) - H[14C][18O]O[18O]- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) [14C]O2[18O]-2 1.274e-23 8.923e-24 -22.895 -23.049 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.907 -69.906 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.908 -72.907 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.004 -69.004 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.005 -72.005 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.85 -17.71 -2.86 [13C]H4 + [13C]H4(g) -16.66 -19.52 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 - [14C]H4(g) -28.02 -30.88 -2.86 [14C]H4 + [14C]H4(g) -29.83 -32.69 -2.86 [14C]H4 [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] - [18O]2(g) -70.62 -72.91 -2.29 [18O]2 + [18O]2(g) -69.71 -72.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24714,14 +24702,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.90 -15.76 -2.86 CH4 + CH4(g) -14.70 -17.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.29 -12.44 -3.15 H2 + H2(g) -9.74 -12.89 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.61 -67.51 -2.89 O2 - O[18O](g) -67.31 -70.21 -2.89 O[18O] + O2(g) -63.71 -66.60 -2.89 O2 + O[18O](g) -66.41 -69.30 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24836,14 +24824,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5629e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7333e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.6645e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24861,16 +24849,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.363 Adjusted to redox equilibrium + pe = -2.160 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 99 (200 overall) + Iterations = 82 (183 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24882,25 +24870,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.476e-16 - CH4 2.476e-16 2.480e-16 -15.606 -15.606 0.001 (0) +C(-4) 5.816e-18 + CH4 5.816e-18 5.826e-18 -17.235 -17.235 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -24908,50 +24896,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.965e-13 - H2 3.982e-13 3.989e-13 -12.400 -12.399 0.001 (0) +H(0) 3.118e-13 + H2 1.559e-13 1.562e-13 -12.807 -12.806 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.584 -67.583 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.983 -69.982 0.001 (0) -[13C](-4) 2.744e-18 - [13C]H4 2.744e-18 2.749e-18 -17.562 -17.561 0.001 (0) + O2 0.000e+00 0.000e+00 -66.770 -66.769 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.169 -69.168 0.001 (0) +[13C](-4) 6.447e-20 + [13C]H4 6.447e-20 6.458e-20 -19.191 -19.190 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.708e-31 - [14C]H4 1.708e-31 1.710e-31 -30.768 -30.767 0.001 (0) +[14C](-4) 4.012e-33 + [14C]H4 4.012e-33 4.019e-33 -32.397 -32.396 0.001 (0) [14C](4) 4.087e-18 H[14C]O3- 3.301e-18 3.020e-18 -17.481 -17.520 -0.039 (0) [14C]O2 6.869e-19 6.880e-19 -18.163 -18.162 0.001 (0) CaH[14C]O3+ 6.971e-20 6.394e-20 -19.157 -19.194 -0.037 (0) - H[14C]O2[18O]- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) - H[14C]O[18O]O- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) H[14C][18O]O2- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + H[14C]O[18O]O- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + H[14C]O2[18O]- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) Ca[14C]O3 3.821e-21 3.828e-21 -20.418 -20.417 0.001 (0) [14C]O[18O] 2.856e-21 2.861e-21 -20.544 -20.543 0.001 (0) [14C]O3-2 1.960e-21 1.373e-21 -20.708 -20.862 -0.155 (0) CaH[14C]O2[18O]+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) - CaH[14C]O[18O]O+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) CaH[14C][18O]O2+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) + CaH[14C]O[18O]O+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) Ca[14C]O2[18O] 2.287e-23 2.291e-23 -22.641 -22.640 0.001 (0) H[14C]O[18O]2- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) H[14C][18O]2O- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) @@ -24960,29 +24948,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.983 -69.982 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.984 -72.984 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.169 -69.168 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.170 -72.169 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.70 -17.56 -2.86 [13C]H4 + [13C]H4(g) -16.33 -19.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] - [18O]2(g) -70.69 -72.98 -2.29 [18O]2 + [18O]2(g) -69.88 -72.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24996,14 +24984,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.75 -15.61 -2.86 CH4 + CH4(g) -14.37 -17.23 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.25 -12.40 -3.15 H2 + H2(g) -9.66 -12.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.69 -67.58 -2.89 O2 - O[18O](g) -67.39 -70.28 -2.89 O[18O] + O2(g) -63.88 -66.77 -2.89 O2 + O[18O](g) -66.58 -69.47 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25027,6 +25015,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 96. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25112,14 +25106,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7717e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6745e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0436e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8763e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25137,16 +25131,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.357 Adjusted to redox equilibrium + pe = -2.144 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.429e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 64 + Iterations = 105 (206 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25158,14 +25152,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.213e-16 - CH4 2.213e-16 2.217e-16 -15.655 -15.654 0.001 (0) +C(-4) 4.373e-18 + CH4 4.373e-18 4.380e-18 -17.359 -17.359 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -25174,9 +25168,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -25184,23 +25178,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.745e-13 - H2 3.872e-13 3.879e-13 -12.412 -12.411 0.001 (0) +H(0) 2.904e-13 + H2 1.452e-13 1.454e-13 -12.838 -12.837 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.560 -67.559 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.959 -69.958 0.001 (0) -[13C](-4) 2.453e-18 - [13C]H4 2.453e-18 2.457e-18 -17.610 -17.610 0.001 (0) + O2 0.000e+00 0.000e+00 -66.708 -66.707 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.107 -69.106 0.001 (0) +[13C](-4) 4.847e-20 + [13C]H4 4.847e-20 4.855e-20 -19.315 -19.314 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -25209,56 +25203,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.406e-31 - [14C]H4 1.406e-31 1.409e-31 -30.852 -30.851 0.001 (0) +[14C](-4) 2.779e-33 + [14C]H4 2.779e-33 2.783e-33 -32.556 -32.555 0.001 (0) [14C](4) 3.765e-18 H[14C]O3- 3.041e-18 2.782e-18 -17.517 -17.556 -0.039 (0) [14C]O2 6.328e-19 6.338e-19 -18.199 -18.198 0.001 (0) CaH[14C]O3+ 6.422e-20 5.891e-20 -19.192 -19.230 -0.037 (0) - H[14C]O2[18O]- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) - H[14C]O[18O]O- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) H[14C][18O]O2- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + H[14C]O[18O]O- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + H[14C]O2[18O]- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) Ca[14C]O3 3.520e-21 3.526e-21 -20.453 -20.453 0.001 (0) [14C]O[18O] 2.631e-21 2.636e-21 -20.580 -20.579 0.001 (0) [14C]O3-2 1.806e-21 1.265e-21 -20.743 -20.898 -0.155 (0) CaH[14C]O2[18O]+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) - CaH[14C]O[18O]O+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) CaH[14C][18O]O2+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) + CaH[14C]O[18O]O+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) Ca[14C]O2[18O] 2.107e-23 2.111e-23 -22.676 -22.676 0.001 (0) - H[14C]O[18O]2- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) H[14C][18O]2O- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) H[14C][18O]O[18O]- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) + H[14C]O[18O]2- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) [14C]O2[18O]-2 1.081e-23 7.572e-24 -22.966 -23.121 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.959 -69.958 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.960 -72.959 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.107 -69.106 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.108 -72.107 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.75 -17.61 -2.86 [13C]H4 + [13C]H4(g) -16.45 -19.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 - [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 + [14C]H4(g) -29.70 -32.56 -2.86 [14C]H4 [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] - [18O]2(g) -70.67 -72.96 -2.29 [18O]2 + [18O]2(g) -69.82 -72.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25272,14 +25266,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.79 -15.65 -2.86 CH4 + CH4(g) -14.50 -17.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.26 -12.41 -3.15 H2 + H2(g) -9.69 -12.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.67 -67.56 -2.89 O2 - O[18O](g) -67.37 -70.26 -2.89 O[18O] + O2(g) -63.81 -66.71 -2.89 O2 + O[18O](g) -66.51 -69.41 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25388,14 +25382,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6959e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8087e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5321e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25413,16 +25407,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.372 Adjusted to redox equilibrium + pe = -2.167 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.429e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 60 + Iterations = 98 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25434,25 +25428,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.914e-16 - CH4 2.914e-16 2.918e-16 -15.536 -15.535 0.001 (0) +C(-4) 6.711e-18 + CH4 6.711e-18 6.722e-18 -17.173 -17.172 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -25460,81 +25454,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.296e-13 - H2 4.148e-13 4.155e-13 -12.382 -12.381 0.001 (0) +H(0) 3.232e-13 + H2 1.616e-13 1.619e-13 -12.792 -12.791 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.620 -67.619 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.019 -70.018 0.001 (0) -[13C](-4) 3.230e-18 - [13C]H4 3.230e-18 3.235e-18 -17.491 -17.490 0.001 (0) + O2 0.000e+00 0.000e+00 -66.801 -66.800 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.200 -69.199 0.001 (0) +[13C](-4) 7.439e-20 + [13C]H4 7.439e-20 7.451e-20 -19.128 -19.128 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.706e-31 - [14C]H4 1.706e-31 1.708e-31 -30.768 -30.767 0.001 (0) +[14C](-4) 3.929e-33 + [14C]H4 3.929e-33 3.935e-33 -32.406 -32.405 0.001 (0) [14C](4) 3.468e-18 H[14C]O3- 2.801e-18 2.563e-18 -17.553 -17.591 -0.039 (0) [14C]O2 5.829e-19 5.839e-19 -18.234 -18.234 0.001 (0) CaH[14C]O3+ 5.916e-20 5.427e-20 -19.228 -19.265 -0.037 (0) - H[14C]O2[18O]- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) - H[14C]O[18O]O- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) H[14C][18O]O2- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + H[14C]O[18O]O- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + H[14C]O2[18O]- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) Ca[14C]O3 3.243e-21 3.248e-21 -20.489 -20.488 0.001 (0) [14C]O[18O] 2.424e-21 2.428e-21 -20.615 -20.615 0.001 (0) [14C]O3-2 1.664e-21 1.165e-21 -20.779 -20.934 -0.155 (0) CaH[14C]O2[18O]+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) - CaH[14C]O[18O]O+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) CaH[14C][18O]O2+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) + CaH[14C]O[18O]O+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) Ca[14C]O2[18O] 1.941e-23 1.944e-23 -22.712 -22.711 0.001 (0) + H[14C][18O]O[18O]- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) H[14C]O[18O]2- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) H[14C][18O]2O- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) - H[14C][18O]O[18O]- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) [14C]O2[18O]-2 9.958e-24 6.976e-24 -23.002 -23.156 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.019 -70.018 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.020 -73.019 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.200 -69.199 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.201 -72.200 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.63 -17.49 -2.86 [13C]H4 + [13C]H4(g) -16.27 -19.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -29.55 -32.41 -2.86 [14C]H4 [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] - [18O]2(g) -70.73 -73.02 -2.29 [18O]2 + [18O]2(g) -69.91 -72.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25548,14 +25542,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.67 -15.53 -2.86 CH4 + CH4(g) -14.31 -17.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.23 -12.38 -3.15 H2 + H2(g) -9.64 -12.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.73 -67.62 -2.89 O2 - O[18O](g) -67.43 -70.32 -2.89 O[18O] + O2(g) -63.91 -66.80 -2.89 O2 + O[18O](g) -66.61 -69.50 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25585,6 +25579,12 @@ WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying reduced tolerance 1e-16 ... +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-14 ... + Using solution 1. Solution after simulation 98. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25670,14 +25670,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6843e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6593e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1427e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25695,16 +25695,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.387 Adjusted to redox equilibrium + pe = -2.188 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 57 (158 overall) + Iterations = 115 (417 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25716,15 +25716,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.806e-16 - CH4 3.806e-16 3.812e-16 -15.420 -15.419 0.001 (0) +C(-4) 9.738e-18 + CH4 9.738e-18 9.754e-18 -17.012 -17.011 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -25732,9 +25732,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -25742,50 +25742,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.869e-13 - H2 4.435e-13 4.442e-13 -12.353 -12.352 0.001 (0) +H(0) 3.547e-13 + H2 1.774e-13 1.777e-13 -12.751 -12.750 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.678 -67.677 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.077 -70.076 0.001 (0) -[13C](-4) 4.219e-18 - [13C]H4 4.219e-18 4.226e-18 -17.375 -17.374 0.001 (0) + O2 0.000e+00 0.000e+00 -66.882 -66.881 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.281 -69.280 0.001 (0) +[13C](-4) 1.079e-19 + [13C]H4 1.079e-19 1.081e-19 -18.967 -18.966 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.053e-31 - [14C]H4 2.053e-31 2.056e-31 -30.688 -30.687 0.001 (0) +[14C](-4) 5.252e-33 + [14C]H4 5.252e-33 5.260e-33 -32.280 -32.279 0.001 (0) [14C](4) 3.195e-18 H[14C]O3- 2.581e-18 2.361e-18 -17.588 -17.627 -0.039 (0) [14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001 (0) CaH[14C]O3+ 5.450e-20 4.999e-20 -19.264 -19.301 -0.037 (0) - H[14C]O2[18O]- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) - H[14C]O[18O]O- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) H[14C][18O]O2- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + H[14C]O[18O]O- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + H[14C]O2[18O]- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) Ca[14C]O3 2.988e-21 2.992e-21 -20.525 -20.524 0.001 (0) [14C]O[18O] 2.233e-21 2.237e-21 -20.651 -20.650 0.001 (0) [14C]O3-2 1.533e-21 1.074e-21 -20.815 -20.969 -0.155 (0) CaH[14C]O2[18O]+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) - CaH[14C]O[18O]O+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) CaH[14C][18O]O2+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) + CaH[14C]O[18O]O+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) Ca[14C]O2[18O] 1.788e-23 1.791e-23 -22.748 -22.747 0.001 (0) H[14C]O[18O]2- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) H[14C][18O]2O- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) @@ -25794,29 +25794,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.077 -70.076 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.078 -73.077 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.281 -69.280 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.282 -72.281 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.51 -17.37 -2.86 [13C]H4 + [13C]H4(g) -16.11 -18.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -27.83 -30.69 -2.86 [14C]H4 + [14C]H4(g) -29.42 -32.28 -2.86 [14C]H4 [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] - [18O]2(g) -70.79 -73.08 -2.29 [18O]2 + [18O]2(g) -69.99 -72.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25830,14 +25830,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.56 -15.42 -2.86 CH4 + CH4(g) -14.15 -17.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.20 -12.35 -3.15 H2 + H2(g) -9.60 -12.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.78 -67.68 -2.89 O2 - O[18O](g) -67.48 -70.38 -2.89 O[18O] + O2(g) -63.99 -66.88 -2.89 O2 + O[18O](g) -66.69 -69.58 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25861,6 +25861,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 99. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25946,14 +25952,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5585e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7764e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25971,16 +25977,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.397 Adjusted to redox equilibrium + pe = -2.243 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 89 + Iterations = 112 (213 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25992,25 +25998,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.625e-16 - CH4 4.625e-16 4.633e-16 -15.335 -15.334 0.001 (0) +C(-4) 2.686e-17 + CH4 2.686e-17 2.691e-17 -16.571 -16.570 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26018,23 +26024,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.312e-13 - H2 4.656e-13 4.664e-13 -12.332 -12.331 0.001 (0) +H(0) 4.572e-13 + H2 2.286e-13 2.290e-13 -12.641 -12.640 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.720 -67.719 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.119 -70.118 0.001 (0) -[13C](-4) 5.127e-18 - [13C]H4 5.127e-18 5.135e-18 -17.290 -17.289 0.001 (0) + O2 0.000e+00 0.000e+00 -67.102 -67.101 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.501 -69.500 0.001 (0) +[13C](-4) 2.978e-19 + [13C]H4 2.978e-19 2.983e-19 -18.526 -18.525 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) @@ -26043,56 +26049,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.298e-31 - [14C]H4 2.298e-31 2.302e-31 -30.639 -30.638 0.001 (0) +[14C](-4) 1.335e-32 + [14C]H4 1.335e-32 1.337e-32 -31.875 -31.874 0.001 (0) [14C](4) 2.943e-18 H[14C]O3- 2.377e-18 2.175e-18 -17.624 -17.663 -0.039 (0) [14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001 (0) CaH[14C]O3+ 5.020e-20 4.605e-20 -19.299 -19.337 -0.037 (0) - H[14C]O2[18O]- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) - H[14C]O[18O]O- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) H[14C][18O]O2- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + H[14C]O[18O]O- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + H[14C]O2[18O]- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) Ca[14C]O3 2.752e-21 2.757e-21 -20.560 -20.560 0.001 (0) [14C]O[18O] 2.057e-21 2.061e-21 -20.687 -20.686 0.001 (0) [14C]O3-2 1.412e-21 9.891e-22 -20.850 -21.005 -0.155 (0) CaH[14C]O2[18O]+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) - CaH[14C]O[18O]O+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) CaH[14C][18O]O2+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) + CaH[14C]O[18O]O+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) Ca[14C]O2[18O] 1.647e-23 1.650e-23 -22.783 -22.782 0.001 (0) - H[14C]O[18O]2- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) H[14C][18O]2O- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) H[14C][18O]O[18O]- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) + H[14C]O[18O]2- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) [14C]O2[18O]-2 8.451e-24 5.920e-24 -23.073 -23.228 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.119 -70.118 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.120 -73.119 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.501 -69.500 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.502 -72.501 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.43 -17.29 -2.86 [13C]H4 + [13C]H4(g) -15.67 -18.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -27.78 -30.64 -2.86 [14C]H4 + [14C]H4(g) -29.01 -31.87 -2.86 [14C]H4 [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] - [18O]2(g) -70.83 -73.12 -2.29 [18O]2 + [18O]2(g) -70.21 -72.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26106,14 +26112,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.47 -15.33 -2.86 CH4 + CH4(g) -13.71 -16.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.18 -12.33 -3.15 H2 + H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.83 -67.72 -2.89 O2 - O[18O](g) -67.53 -70.42 -2.89 O[18O] + O2(g) -64.21 -67.10 -2.89 O2 + O[18O](g) -66.91 -69.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26137,12 +26143,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 100. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -26228,14 +26228,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6439e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6269e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26253,16 +26253,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.397 Adjusted to redox equilibrium + pe = -2.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 149 (250 overall) + Iterations = 63 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26274,15 +26274,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.613e-16 - CH4 4.613e-16 4.621e-16 -15.336 -15.335 0.001 (0) +C(-4) 2.776e-17 + CH4 2.776e-17 2.781e-17 -16.557 -16.556 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -26290,9 +26290,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26300,81 +26300,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.306e-13 - H2 4.653e-13 4.661e-13 -12.332 -12.332 0.001 (0) +H(0) 4.609e-13 + H2 2.305e-13 2.308e-13 -12.637 -12.637 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.719 -67.719 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.118 -70.118 0.001 (0) -[13C](-4) 5.114e-18 - [13C]H4 5.114e-18 5.122e-18 -17.291 -17.291 0.001 (0) + O2 0.000e+00 0.000e+00 -67.109 -67.108 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.508 -69.507 0.001 (0) +[13C](-4) 3.077e-19 + [13C]H4 3.077e-19 3.082e-19 -18.512 -18.511 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.111e-31 - [14C]H4 2.111e-31 2.115e-31 -30.675 -30.675 0.001 (0) +[14C](-4) 1.270e-32 + [14C]H4 1.270e-32 1.273e-32 -31.896 -31.895 0.001 (0) [14C](4) 2.711e-18 H[14C]O3- 2.190e-18 2.004e-18 -17.660 -17.698 -0.039 (0) [14C]O2 4.557e-19 4.565e-19 -18.341 -18.341 0.001 (0) CaH[14C]O3+ 4.625e-20 4.243e-20 -19.335 -19.372 -0.037 (0) - H[14C]O2[18O]- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) - H[14C]O[18O]O- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) H[14C][18O]O2- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + H[14C]O[18O]O- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + H[14C]O2[18O]- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) Ca[14C]O3 2.535e-21 2.540e-21 -20.596 -20.595 0.001 (0) [14C]O[18O] 1.895e-21 1.898e-21 -20.722 -20.722 0.001 (0) [14C]O3-2 1.301e-21 9.112e-22 -20.886 -21.040 -0.155 (0) CaH[14C]O2[18O]+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) - CaH[14C]O[18O]O+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) CaH[14C][18O]O2+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) + CaH[14C]O[18O]O+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) Ca[14C]O2[18O] 1.518e-23 1.520e-23 -22.819 -22.818 0.001 (0) + H[14C][18O]O[18O]- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) H[14C]O[18O]2- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) H[14C][18O]2O- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) - H[14C][18O]O[18O]- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) [14C]O2[18O]-2 7.785e-24 5.454e-24 -23.109 -23.263 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.118 -70.118 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.119 -73.119 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.508 -69.507 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.509 -72.508 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.43 -17.29 -2.86 [13C]H4 + [13C]H4(g) -15.65 -18.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -27.81 -30.67 -2.86 [14C]H4 + [14C]H4(g) -29.04 -31.90 -2.86 [14C]H4 [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] - [18O]2(g) -70.83 -73.12 -2.29 [18O]2 + [18O]2(g) -70.22 -72.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26388,14 +26388,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.48 -15.34 -2.86 CH4 + CH4(g) -13.70 -16.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.18 -12.33 -3.15 H2 + H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.83 -67.72 -2.89 O2 - O[18O](g) -67.53 -70.42 -2.89 O[18O] + O2(g) -64.22 -67.11 -2.89 O2 + O[18O](g) -66.92 -69.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26510,14 +26510,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6328e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6813e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26535,16 +26535,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.411 Adjusted to redox equilibrium + pe = -2.273 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 96 (197 overall) + Iterations = 115 (216 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26556,25 +26556,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.956e-16 - CH4 5.956e-16 5.966e-16 -15.225 -15.224 0.001 (0) +C(-4) 4.735e-17 + CH4 4.735e-17 4.743e-17 -16.325 -16.324 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26582,50 +26582,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.920e-13 - H2 4.960e-13 4.968e-13 -12.305 -12.304 0.001 (0) +H(0) 5.267e-13 + H2 2.634e-13 2.638e-13 -12.579 -12.579 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.775 -67.774 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.174 -70.173 0.001 (0) -[13C](-4) 6.602e-18 - [13C]H4 6.602e-18 6.613e-18 -17.180 -17.180 0.001 (0) + O2 0.000e+00 0.000e+00 -67.225 -67.224 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.624 -69.623 0.001 (0) +[13C](-4) 5.248e-19 + [13C]H4 5.248e-19 5.257e-19 -18.280 -18.279 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.511e-31 - [14C]H4 2.511e-31 2.515e-31 -30.600 -30.599 0.001 (0) +[14C](-4) 1.996e-32 + [14C]H4 1.996e-32 2.000e-32 -31.700 -31.699 0.001 (0) [14C](4) 2.498e-18 H[14C]O3- 2.018e-18 1.846e-18 -17.695 -17.734 -0.039 (0) [14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) CaH[14C]O3+ 4.261e-20 3.908e-20 -19.371 -19.408 -0.037 (0) - H[14C]O2[18O]- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) - H[14C]O[18O]O- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) H[14C][18O]O2- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + H[14C]O[18O]O- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + H[14C]O2[18O]- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) Ca[14C]O3 2.336e-21 2.340e-21 -20.632 -20.631 0.001 (0) [14C]O[18O] 1.746e-21 1.749e-21 -20.758 -20.757 0.001 (0) [14C]O3-2 1.198e-21 8.394e-22 -20.921 -21.076 -0.155 (0) CaH[14C]O2[18O]+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) - CaH[14C]O[18O]O+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) CaH[14C][18O]O2+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) + CaH[14C]O[18O]O+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) Ca[14C]O2[18O] 1.398e-23 1.400e-23 -22.854 -22.854 0.001 (0) H[14C]O[18O]2- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) H[14C][18O]2O- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) @@ -26634,29 +26634,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.174 -70.173 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.175 -73.174 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.624 -69.623 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.625 -72.624 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.32 -17.18 -2.86 [13C]H4 + [13C]H4(g) -15.42 -18.28 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 - [14C]H4(g) -27.74 -30.60 -2.86 [14C]H4 + [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] - [18O]2(g) -70.88 -73.17 -2.29 [18O]2 + [18O]2(g) -70.33 -72.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26670,14 +26670,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.36 -15.22 -2.86 CH4 + CH4(g) -13.46 -16.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.15 -12.30 -3.15 H2 + H2(g) -9.43 -12.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.88 -67.77 -2.89 O2 - O[18O](g) -67.58 -70.47 -2.89 O[18O] + O2(g) -64.33 -67.22 -2.89 O2 + O[18O](g) -67.03 -69.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26792,14 +26792,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7261e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.635e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26817,16 +26817,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.436 Adjusted to redox equilibrium + pe = -2.309 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 160 (261 overall) + Iterations = 75 (176 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26838,14 +26838,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.393e-16 - CH4 9.393e-16 9.409e-16 -15.027 -15.026 0.001 (0) +C(-4) 9.146e-17 + CH4 9.146e-17 9.161e-17 -16.039 -16.038 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -26854,9 +26854,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26864,23 +26864,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.112e-12 - H2 5.558e-13 5.567e-13 -12.255 -12.254 0.001 (0) +H(0) 6.210e-13 + H2 3.105e-13 3.110e-13 -12.508 -12.507 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.874 -67.873 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.273 -70.272 0.001 (0) -[13C](-4) 1.041e-17 - [13C]H4 1.041e-17 1.043e-17 -16.982 -16.982 0.001 (0) + O2 0.000e+00 0.000e+00 -67.368 -67.367 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.767 -69.766 0.001 (0) +[13C](-4) 1.014e-18 + [13C]H4 1.014e-18 1.015e-18 -17.994 -17.993 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) @@ -26889,56 +26889,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.648e-31 - [14C]H4 3.648e-31 3.654e-31 -30.438 -30.437 0.001 (0) +[14C](-4) 3.552e-32 + [14C]H4 3.552e-32 3.558e-32 -31.449 -31.449 0.001 (0) [14C](4) 2.301e-18 H[14C]O3- 1.859e-18 1.701e-18 -17.731 -17.769 -0.039 (0) [14C]O2 3.868e-19 3.874e-19 -18.413 -18.412 0.001 (0) CaH[14C]O3+ 3.925e-20 3.601e-20 -19.406 -19.444 -0.037 (0) - H[14C]O2[18O]- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) - H[14C]O[18O]O- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) H[14C][18O]O2- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + H[14C]O[18O]O- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + H[14C]O2[18O]- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) Ca[14C]O3 2.152e-21 2.155e-21 -20.667 -20.666 0.001 (0) [14C]O[18O] 1.608e-21 1.611e-21 -20.794 -20.793 0.001 (0) [14C]O3-2 1.104e-21 7.733e-22 -20.957 -21.112 -0.155 (0) CaH[14C]O2[18O]+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) - CaH[14C]O[18O]O+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) CaH[14C][18O]O2+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) + CaH[14C]O[18O]O+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) Ca[14C]O2[18O] 1.288e-23 1.290e-23 -22.890 -22.889 0.001 (0) - H[14C]O[18O]2- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) H[14C][18O]2O- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) H[14C][18O]O[18O]- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) + H[14C]O[18O]2- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) [14C]O2[18O]-2 6.607e-24 4.628e-24 -23.180 -23.335 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.273 -70.272 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.274 -73.273 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.767 -69.766 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.768 -72.767 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.12 -16.98 -2.86 [13C]H4 + [13C]H4(g) -15.13 -17.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -27.58 -30.44 -2.86 [14C]H4 + [14C]H4(g) -28.59 -31.45 -2.86 [14C]H4 [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] - [18O]2(g) -70.98 -73.27 -2.29 [18O]2 + [18O]2(g) -70.48 -72.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26952,14 +26952,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.17 -15.03 -2.86 CH4 + CH4(g) -13.18 -16.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.10 -12.25 -3.15 H2 + H2(g) -9.36 -12.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.98 -67.87 -2.89 O2 - O[18O](g) -67.68 -70.57 -2.89 O[18O] + O2(g) -64.47 -67.37 -2.89 O2 + O[18O](g) -67.17 -70.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27074,14 +27074,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5581e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0103e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.954e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27099,16 +27099,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.443 Adjusted to redox equilibrium + pe = -2.318 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 115 (216 overall) + Iterations = 125 (226 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27120,25 +27120,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.078e-15 - CH4 1.078e-15 1.079e-15 -14.968 -14.967 0.001 (0) +C(-4) 1.086e-16 + CH4 1.086e-16 1.088e-16 -15.964 -15.964 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27146,81 +27146,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.150e-12 - H2 5.752e-13 5.762e-13 -12.240 -12.239 0.001 (0) +H(0) 6.482e-13 + H2 3.241e-13 3.246e-13 -12.489 -12.489 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.904 -67.903 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.303 -70.302 0.001 (0) -[13C](-4) 1.194e-17 - [13C]H4 1.194e-17 1.196e-17 -16.923 -16.922 0.001 (0) + O2 0.000e+00 0.000e+00 -67.405 -67.405 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.804 -69.804 0.001 (0) +[13C](-4) 1.204e-18 + [13C]H4 1.204e-18 1.206e-18 -17.920 -17.919 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.856e-31 - [14C]H4 3.856e-31 3.862e-31 -30.414 -30.413 0.001 (0) +[14C](-4) 3.885e-32 + [14C]H4 3.885e-32 3.891e-32 -31.411 -31.410 0.001 (0) [14C](4) 2.120e-18 H[14C]O3- 1.712e-18 1.567e-18 -17.766 -17.805 -0.039 (0) [14C]O2 3.563e-19 3.569e-19 -18.448 -18.447 0.001 (0) CaH[14C]O3+ 3.616e-20 3.317e-20 -19.442 -19.479 -0.037 (0) - H[14C]O2[18O]- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) - H[14C]O[18O]O- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) H[14C][18O]O2- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + H[14C]O[18O]O- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + H[14C]O2[18O]- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) Ca[14C]O3 1.982e-21 1.985e-21 -20.703 -20.702 0.001 (0) [14C]O[18O] 1.482e-21 1.484e-21 -20.829 -20.829 0.001 (0) [14C]O3-2 1.017e-21 7.124e-22 -20.993 -21.147 -0.155 (0) CaH[14C]O2[18O]+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) - CaH[14C]O[18O]O+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) CaH[14C][18O]O2+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) + CaH[14C]O[18O]O+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) Ca[14C]O2[18O] 1.186e-23 1.188e-23 -22.926 -22.925 0.001 (0) + H[14C][18O]O[18O]- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) H[14C]O[18O]2- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) H[14C][18O]2O- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) - H[14C][18O]O[18O]- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) [14C]O2[18O]-2 6.086e-24 4.264e-24 -23.216 -23.370 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.303 -70.302 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.304 -73.303 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.804 -69.804 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.805 -72.805 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.06 -16.92 -2.86 [13C]H4 + [13C]H4(g) -15.06 -17.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 - [14C]H4(g) -27.55 -30.41 -2.86 [14C]H4 + [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] - [18O]2(g) -71.01 -73.30 -2.29 [18O]2 + [18O]2(g) -70.51 -72.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27234,14 +27234,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.11 -14.97 -2.86 CH4 + CH4(g) -13.10 -15.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.09 -12.24 -3.15 H2 + H2(g) -9.34 -12.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -65.01 -67.90 -2.89 O2 - O[18O](g) -67.71 -70.60 -2.89 O[18O] + O2(g) -64.51 -67.40 -2.89 O2 + O[18O](g) -67.21 -70.10 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27356,14 +27356,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6696e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5767e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.5321e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4988e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27381,16 +27381,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.438 Adjusted to redox equilibrium + pe = -2.310 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 110 (211 overall) + Iterations = 112 (213 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27402,15 +27402,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.892e-16 - CH4 9.892e-16 9.908e-16 -15.005 -15.004 0.001 (0) +C(-4) 9.291e-17 + CH4 9.291e-17 9.307e-17 -16.032 -16.031 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -27418,9 +27418,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27428,50 +27428,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.126e-12 - H2 5.631e-13 5.640e-13 -12.249 -12.249 0.001 (0) +H(0) 6.234e-13 + H2 3.117e-13 3.122e-13 -12.506 -12.506 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.885 -67.884 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.284 -70.283 0.001 (0) -[13C](-4) 1.096e-17 - [13C]H4 1.096e-17 1.098e-17 -16.960 -16.959 0.001 (0) + O2 0.000e+00 0.000e+00 -67.371 -67.371 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.770 -69.770 0.001 (0) +[13C](-4) 1.030e-18 + [13C]H4 1.030e-18 1.032e-18 -17.987 -17.986 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.261e-31 - [14C]H4 3.261e-31 3.266e-31 -30.487 -30.486 0.001 (0) +[14C](-4) 3.063e-32 + [14C]H4 3.063e-32 3.068e-32 -31.514 -31.513 0.001 (0) [14C](4) 1.953e-18 H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039 (0) [14C]O2 3.282e-19 3.288e-19 -18.484 -18.483 0.001 (0) CaH[14C]O3+ 3.331e-20 3.056e-20 -19.477 -19.515 -0.037 (0) - H[14C]O2[18O]- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) - H[14C]O[18O]O- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) H[14C][18O]O2- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + H[14C]O[18O]O- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + H[14C]O2[18O]- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) Ca[14C]O3 1.826e-21 1.829e-21 -20.738 -20.738 0.001 (0) [14C]O[18O] 1.365e-21 1.367e-21 -20.865 -20.864 0.001 (0) [14C]O3-2 9.368e-22 6.562e-22 -21.028 -21.183 -0.155 (0) CaH[14C]O2[18O]+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) - CaH[14C]O[18O]O+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) CaH[14C][18O]O2+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) + CaH[14C]O[18O]O+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) Ca[14C]O2[18O] 1.093e-23 1.095e-23 -22.961 -22.961 0.001 (0) H[14C]O[18O]2- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) H[14C][18O]2O- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) @@ -27480,29 +27480,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.284 -70.283 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.285 -73.284 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.770 -69.770 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.771 -72.771 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.10 -16.96 -2.86 [13C]H4 + [13C]H4(g) -15.13 -17.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -27.63 -30.49 -2.86 [14C]H4 + [14C]H4(g) -28.65 -31.51 -2.86 [14C]H4 [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] - [18O]2(g) -70.99 -73.28 -2.29 [18O]2 + [18O]2(g) -70.48 -72.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27516,14 +27516,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.14 -15.00 -2.86 CH4 + CH4(g) -13.17 -16.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.10 -12.25 -3.15 H2 + H2(g) -9.36 -12.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.99 -67.88 -2.89 O2 - O[18O](g) -67.69 -70.58 -2.89 O[18O] + O2(g) -64.48 -67.37 -2.89 O2 + O[18O](g) -67.18 -70.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27547,12 +27547,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 105. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -27638,14 +27632,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6515e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7619e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.843e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27663,16 +27657,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.448 Adjusted to redox equilibrium + pe = -2.327 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 111 (212 overall) + Iterations = 51 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27684,25 +27678,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.179e-15 - CH4 1.179e-15 1.181e-15 -14.929 -14.928 0.001 (0) +C(-4) 1.279e-16 + CH4 1.279e-16 1.281e-16 -15.893 -15.892 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27710,23 +27704,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.177e-12 - H2 5.883e-13 5.892e-13 -12.230 -12.230 0.001 (0) +H(0) 6.753e-13 + H2 3.376e-13 3.382e-13 -12.472 -12.471 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.923 -67.922 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.322 -70.321 0.001 (0) -[13C](-4) 1.307e-17 - [13C]H4 1.307e-17 1.309e-17 -16.884 -16.883 0.001 (0) + O2 0.000e+00 0.000e+00 -67.441 -67.440 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.840 -69.839 0.001 (0) +[13C](-4) 1.418e-18 + [13C]H4 1.418e-18 1.420e-18 -17.848 -17.848 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) @@ -27735,56 +27729,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.579e-31 - [14C]H4 3.579e-31 3.585e-31 -30.446 -30.446 0.001 (0) +[14C](-4) 3.884e-32 + [14C]H4 3.884e-32 3.891e-32 -31.411 -31.410 0.001 (0) [14C](4) 1.799e-18 H[14C]O3- 1.453e-18 1.329e-18 -17.838 -17.876 -0.039 (0) [14C]O2 3.024e-19 3.029e-19 -18.519 -18.519 0.001 (0) CaH[14C]O3+ 3.069e-20 2.815e-20 -19.513 -19.551 -0.037 (0) - H[14C]O2[18O]- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) - H[14C]O[18O]O- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) H[14C][18O]O2- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + H[14C]O[18O]O- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + H[14C]O2[18O]- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) Ca[14C]O3 1.682e-21 1.685e-21 -20.774 -20.773 0.001 (0) [14C]O[18O] 1.257e-21 1.259e-21 -20.901 -20.900 0.001 (0) [14C]O3-2 8.630e-22 6.045e-22 -21.064 -21.219 -0.155 (0) CaH[14C]O2[18O]+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) - CaH[14C]O[18O]O+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) CaH[14C][18O]O2+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) + CaH[14C]O[18O]O+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) Ca[14C]O2[18O] 1.007e-23 1.009e-23 -22.997 -22.996 0.001 (0) - H[14C]O[18O]2- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) H[14C][18O]2O- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) H[14C][18O]O[18O]- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) + H[14C]O[18O]2- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) [14C]O2[18O]-2 5.165e-24 3.619e-24 -23.287 -23.441 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.322 -70.321 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.323 -73.322 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.840 -69.839 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.841 -72.840 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.02 -16.88 -2.86 [13C]H4 + [13C]H4(g) -14.99 -17.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 - [14C]H4(g) -27.59 -30.45 -2.86 [14C]H4 + [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] - [18O]2(g) -71.03 -73.32 -2.29 [18O]2 + [18O]2(g) -70.55 -72.84 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27798,14 +27792,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.07 -14.93 -2.86 CH4 + CH4(g) -13.03 -15.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.08 -12.23 -3.15 H2 + H2(g) -9.32 -12.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -65.03 -67.92 -2.89 O2 - O[18O](g) -67.73 -70.62 -2.89 O[18O] + O2(g) -64.55 -67.44 -2.89 O2 + O[18O](g) -67.25 -70.14 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27829,12 +27823,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 106. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -27920,14 +27908,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7256e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7341e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27945,16 +27933,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.455 Adjusted to redox equilibrium + pe = -2.337 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 103 (204 overall) + Iterations = 52 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27966,15 +27954,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.355e-15 - CH4 1.355e-15 1.357e-15 -14.868 -14.867 0.001 (0) +C(-4) 1.521e-16 + CH4 1.521e-16 1.524e-16 -15.818 -15.817 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -27982,9 +27970,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27992,81 +27980,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.218e-12 - H2 6.091e-13 6.101e-13 -12.215 -12.215 0.001 (0) +H(0) 7.052e-13 + H2 3.526e-13 3.532e-13 -12.453 -12.452 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.953 -67.953 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.352 -70.352 0.001 (0) -[13C](-4) 1.502e-17 - [13C]H4 1.502e-17 1.504e-17 -16.823 -16.823 0.001 (0) + O2 0.000e+00 0.000e+00 -67.478 -67.478 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.877 -69.877 0.001 (0) +[13C](-4) 1.686e-18 + [13C]H4 1.686e-18 1.689e-18 -17.773 -17.772 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.790e-31 - [14C]H4 3.790e-31 3.796e-31 -30.421 -30.421 0.001 (0) +[14C](-4) 4.256e-32 + [14C]H4 4.256e-32 4.263e-32 -31.371 -31.370 0.001 (0) [14C](4) 1.657e-18 H[14C]O3- 1.339e-18 1.225e-18 -17.873 -17.912 -0.039 (0) [14C]O2 2.786e-19 2.790e-19 -18.555 -18.554 0.001 (0) CaH[14C]O3+ 2.827e-20 2.593e-20 -19.549 -19.586 -0.037 (0) - H[14C]O2[18O]- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) - H[14C]O[18O]O- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) H[14C][18O]O2- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + H[14C]O[18O]O- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + H[14C]O2[18O]- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) Ca[14C]O3 1.550e-21 1.552e-21 -20.810 -20.809 0.001 (0) [14C]O[18O] 1.158e-21 1.160e-21 -20.936 -20.935 0.001 (0) [14C]O3-2 7.950e-22 5.569e-22 -21.100 -21.254 -0.155 (0) CaH[14C]O2[18O]+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) - CaH[14C]O[18O]O+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) CaH[14C][18O]O2+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) + CaH[14C]O[18O]O+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) Ca[14C]O2[18O] 9.276e-24 9.291e-24 -23.033 -23.032 0.001 (0) + H[14C][18O]O[18O]- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) H[14C]O[18O]2- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) H[14C][18O]2O- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) - H[14C][18O]O[18O]- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) [14C]O2[18O]-2 4.758e-24 3.334e-24 -23.323 -23.477 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.352 -70.352 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.353 -73.353 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.877 -69.877 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.879 -72.878 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -13.96 -16.82 -2.86 [13C]H4 + [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 - [14C]H4(g) -27.56 -30.42 -2.86 [14C]H4 + [14C]H4(g) -28.51 -31.37 -2.86 [14C]H4 [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] - [18O]2(g) -71.06 -73.35 -2.29 [18O]2 + [18O]2(g) -70.59 -72.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -28080,14 +28068,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.01 -14.87 -2.86 CH4 + CH4(g) -12.96 -15.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.06 -12.21 -3.15 H2 + H2(g) -9.30 -12.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -65.06 -67.95 -2.89 O2 - O[18O](g) -67.76 -70.65 -2.89 O[18O] + O2(g) -64.59 -67.48 -2.89 O2 + O[18O](g) -67.29 -70.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28353,14 +28341,14 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 3.6713e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.3067e-10 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 -----------------------------Solution composition------------------------------ @@ -28375,14 +28363,14 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance - pe = 0.247 Adjusted to redox equilibrium + pe = 0.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 1.495e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.003e-03 Total CO2 (mol/kg) = 3.912e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.367e-14 + Electrical balance (eq) = 3.883e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+02 @@ -28396,44 +28384,44 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 0.00 OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.506e-28 - CH4 9.506e-28 9.510e-28 -27.022 -27.022 0.000 (0) +C(-4) 1.584e-27 + CH4 1.584e-27 1.584e-27 -26.800 -26.800 0.000 (0) C(4) 3.912e-03 CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) - HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) Ca 5.014e-04 Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) -H(0) 8.541e-16 - H2 4.271e-16 4.272e-16 -15.370 -15.369 0.000 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +H(0) 9.704e-16 + H2 4.852e-16 4.854e-16 -15.314 -15.314 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.643 -61.643 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) -[13C](-4) 1.038e-29 - [13C]H4 1.038e-29 1.038e-29 -28.984 -28.984 0.000 (0) + O2 0.000e+00 0.000e+00 -61.754 -61.754 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.153 -64.153 0.000 (0) +[13C](-4) 1.729e-29 + [13C]H4 1.729e-29 1.729e-29 -28.762 -28.762 0.000 (0) [13C](4) 4.280e-05 [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) - H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) [13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0) Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0) @@ -28441,52 +28429,52 @@ O(0) 0.000e+00 CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) - H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) -[14C](-4) 9.824e-40 - [14C]H4 9.824e-40 9.828e-40 -39.008 -39.008 0.000 (0) + H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) +[14C](-4) 1.637e-39 + [14C]H4 1.637e-39 1.638e-39 -38.786 -38.786 0.000 (0) [14C](4) 4.061e-15 [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0) [14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0) CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0) - H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) [14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0) Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0) [14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0) CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) - CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) - H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) - HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -67.043 -67.043 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.153 -64.153 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -67.154 -67.154 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.12 -28.98 -2.86 [13C]H4 + [13C]H4(g) -25.90 -28.76 -2.86 [13C]H4 [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.15 -39.01 -2.86 [14C]H4 + [14C]H4(g) -35.93 -38.79 -2.86 [14C]H4 [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.75 -67.04 -2.29 [18O]2 + [18O]2(g) -64.86 -67.15 -2.29 [18O]2 C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] @@ -28500,14 +28488,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.16 -27.02 -2.86 CH4 + CH4(g) -23.94 -26.80 -2.86 CH4 CO2(g) -1.07 -2.54 -1.47 CO2 CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.22 -15.37 -3.15 H2 + H2(g) -12.16 -15.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.75 -61.64 -2.89 O2 - O[18O](g) -61.45 -64.34 -2.89 O[18O] + O2(g) -58.86 -61.75 -2.89 O2 + O[18O](g) -61.56 -64.45 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28599,10 +28587,10 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.9496e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9261e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 -----------------------------Solution composition------------------------------ @@ -28618,14 +28606,14 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 0.081 Adjusted to redox equilibrium + pe = 0.013 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 2.006e-03 Total CO2 (mol/kg) = 4.408e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.501e-14 + Electrical balance (eq) = 3.897e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 5 Total H = 1.110126e+02 @@ -28639,101 +28627,101 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 0.00 OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.780e-29 - CH4 1.780e-29 1.781e-29 -28.750 -28.749 0.000 (0) +C(-4) 6.181e-29 + CH4 6.181e-29 6.185e-29 -28.209 -28.209 0.000 (0) C(4) 4.408e-03 CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) - HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0) HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) - HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) Ca 1.003e-03 Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0) -H(0) 3.309e-16 - H2 1.654e-16 1.656e-16 -15.781 -15.781 0.000 (0) +H(0) 4.517e-16 + H2 2.258e-16 2.260e-16 -15.646 -15.646 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.820 -60.820 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) -[13C](-4) 1.945e-31 - [13C]H4 1.945e-31 1.946e-31 -30.711 -30.711 0.000 (0) + O2 0.000e+00 0.000e+00 -61.090 -61.090 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.489 -63.489 0.000 (0) +[13C](-4) 6.753e-31 + [13C]H4 6.753e-31 6.758e-31 -30.170 -30.170 0.000 (0) [13C](4) 4.835e-05 [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) [13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0) H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) - H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) [13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0) CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) [13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0) - H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) + H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -40.789 -40.788 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -40.248 -40.248 0.000 (0) [14C](4) 4.061e-15 [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0) [14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0) - H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0) [14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0) - CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) [14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0) - H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) - HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -66.220 -66.220 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.489 -63.489 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.490 -66.490 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -27.85 -30.71 -2.86 [13C]H4 + [13C]H4(g) -27.31 -30.17 -2.86 [13C]H4 [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -37.93 -40.79 -2.86 [14C]H4 + [14C]H4(g) -37.39 -40.25 -2.86 [14C]H4 [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -63.93 -66.22 -2.29 [18O]2 + [18O]2(g) -64.20 -66.49 -2.29 [18O]2 C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] @@ -28747,14 +28735,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -25.89 -28.75 -2.86 CH4 + CH4(g) -25.35 -28.21 -2.86 CH4 CO2(g) -1.15 -2.62 -1.47 CO2 CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -12.63 -15.78 -3.15 H2 + H2(g) -12.50 -15.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -57.93 -60.82 -2.89 O2 - O[18O](g) -60.63 -63.52 -2.89 O[18O] + O2(g) -58.20 -61.09 -2.89 O2 + O[18O](g) -60.90 -63.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28841,12 +28829,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.9934e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8096e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -28863,14 +28851,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = 11.499 Adjusted to redox equilibrium + pe = 11.498 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 4.428e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 3.009e-03 Total CO2 (mol/kg) = 4.904e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.766e-13 + Electrical balance (eq) = 5.037e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 17 Total H = 1.110126e+02 @@ -28885,22 +28873,22 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.333 -122.333 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.330 -122.330 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0) Ca 1.504e-03 @@ -28909,62 +28897,62 @@ Ca 1.504e-03 CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) -H(0) 1.407e-39 - H2 7.037e-40 7.044e-40 -39.153 -39.152 0.000 (0) -O(0) 1.679e-14 - O2 8.360e-15 8.369e-15 -14.078 -14.077 0.000 (0) - O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) +H(0) 1.410e-39 + H2 7.048e-40 7.055e-40 -39.152 -39.152 0.000 (0) +O(0) 1.673e-14 + O2 8.334e-15 8.342e-15 -14.079 -14.079 0.000 (0) + O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.294 -124.294 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.292 -124.291 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) [13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0) H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) - H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) [13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0) - CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.420 -134.419 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.417 -134.416 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0) [14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0) - H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0) [14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0) CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) - CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) - H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) [14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) - HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 3.343e-17 - O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) - [18O]2 3.328e-20 3.331e-20 -19.478 -19.477 0.000 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) +[18O](0) 3.332e-17 + O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) + [18O]2 3.318e-20 3.321e-20 -19.479 -19.479 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -28998,7 +28986,7 @@ O(0) 1.679e-14 H2(g) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.18 -14.08 -2.89 O2 + O2(g) -11.19 -14.08 -2.89 O2 O[18O](g) -13.89 -16.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -29086,12 +29074,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2771e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.0204e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8202e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -29108,14 +29096,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = 11.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 5.871e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.012e-03 Total CO2 (mol/kg) = 5.400e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -29130,22 +29118,22 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.370 -122.369 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.123 -122.122 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0) @@ -29156,30 +29144,30 @@ Ca 2.006e-03 CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) -H(0) 1.483e-39 - H2 7.415e-40 7.425e-40 -39.130 -39.129 0.001 (0) -O(0) 1.510e-14 - O2 7.521e-15 7.531e-15 -14.124 -14.123 0.001 (0) - O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) +H(0) 1.710e-39 + H2 8.549e-40 8.560e-40 -39.068 -39.068 0.001 (0) +O(0) 1.136e-14 + O2 5.658e-15 5.666e-15 -14.247 -14.247 0.001 (0) + O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.331 -124.330 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.084 -124.083 0.001 (0) [13C](4) 5.947e-05 H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) - H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) [13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) [13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0) + CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) - CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) @@ -29187,52 +29175,52 @@ O(0) 1.510e-14 [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.499 -134.499 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.252 -134.251 0.001 (0) [14C](4) 4.061e-15 H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0) - H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) [14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0) Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0) [14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0) CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0) [14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0) [14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) -[18O](0) 3.007e-17 - O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) - [18O]2 2.994e-20 2.998e-20 -19.524 -19.523 0.001 (0) +[18O](0) 2.262e-17 + O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) + [18O]2 2.252e-20 2.256e-20 -19.647 -19.647 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.47 -124.33 -2.86 [13C]H4 + [13C]H4(g) -121.22 -124.08 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -131.64 -134.50 -2.86 [14C]H4 + [14C]H4(g) -131.39 -134.25 -2.86 [14C]H4 [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -17.23 -19.52 -2.29 [18O]2 + [18O]2(g) -17.36 -19.65 -2.29 [18O]2 C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] @@ -29246,14 +29234,14 @@ O(0) 1.510e-14 CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -119.51 -122.37 -2.86 CH4 + CH4(g) -119.26 -122.12 -2.86 CH4 CO2(g) -1.38 -2.84 -1.47 CO2 CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -35.98 -39.13 -3.15 H2 + H2(g) -35.92 -39.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.23 -14.12 -2.89 O2 - O[18O](g) -13.93 -16.82 -2.89 O[18O] + O2(g) -11.35 -14.25 -2.89 O2 + O[18O](g) -14.05 -16.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29343,12 +29331,12 @@ Calcite 5.60e-05 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2455e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6868e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -29368,16 +29356,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.983 Adjusted to redox equilibrium + pe = 10.791 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 80 + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29390,24 +29378,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.379 -122.378 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.842 -120.842 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -29415,50 +29403,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.614e-39 - H2 8.071e-40 8.085e-40 -39.093 -39.092 0.001 (0) -O(0) 1.273e-14 - O2 6.342e-15 6.352e-15 -14.198 -14.197 0.001 (0) - O[18O] 2.531e-17 2.535e-17 -16.597 -16.596 0.001 (0) +H(0) 3.910e-39 + H2 1.955e-39 1.958e-39 -38.709 -38.708 0.001 (0) +O(0) 2.171e-15 + O2 1.081e-15 1.083e-15 -14.966 -14.965 0.001 (0) + O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.340 -124.339 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -122.803 -122.802 0.001 (0) [13C](4) 6.441e-05 H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) - H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0) [13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0) + CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) - CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0) - H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.547 -134.547 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.011 -133.010 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0) - H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0) [14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0) [14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0) CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) - CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0) H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) @@ -29467,29 +29455,29 @@ O(0) 1.273e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.536e-17 - O[18O] 2.531e-17 2.535e-17 -16.597 -16.596 0.001 (0) - [18O]2 2.524e-20 2.529e-20 -19.598 -19.597 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.323e-18 + O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) + [18O]2 4.304e-21 4.311e-21 -20.366 -20.365 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.48 -124.34 -2.86 [13C]H4 + [13C]H4(g) -119.94 -122.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -131.69 -134.55 -2.86 [14C]H4 + [14C]H4(g) -130.15 -133.01 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -17.31 -19.60 -2.29 [18O]2 + [18O]2(g) -18.08 -20.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29503,14 +29491,14 @@ O(0) 1.273e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.52 -122.38 -2.86 CH4 + CH4(g) -117.98 -120.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.94 -39.09 -3.15 H2 + H2(g) -35.56 -38.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.30 -14.20 -2.89 O2 - O[18O](g) -14.00 -16.90 -2.89 O[18O] + O2(g) -12.07 -14.97 -2.89 O2 + O[18O](g) -14.77 -17.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29574,23 +29562,24 @@ Calcite 5.56e-04 R(18O) 1.99518e-03 -4.9954 permil R(13C) 1.10383e-02 -12.693 permil - R(14C) 6.34987e-13 54.001 pmc + R(14C) 6.34990e-13 54.001 pmc R(18O) H2O(l) 1.99518e-03 -4.9969 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.9969 permil R(13C) CO2(aq) 1.09593e-02 -19.759 permil - R(14C) CO2(aq) 6.25925e-13 53.23 pmc + R(14C) CO2(aq) 6.25927e-13 53.23 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9969 permil R(13C) HCO3- 1.10546e-02 -11.231 permil - R(14C) HCO3- 6.36863e-13 54.16 pmc + R(14C) HCO3- 6.36865e-13 54.16 pmc R(18O) CO3-2 1.99518e-03 -4.9969 permil R(13C) CO3-2 1.10388e-02 -12.65 permil - R(14C) CO3-2 6.35036e-13 54.005 pmc + R(14C) CO3-2 6.35038e-13 54.005 pmc + R(13C) CH4(aq) 1.09593e-02 -19.759 permil + R(14C) CH4(aq) 6.25927e-13 53.23 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10765e-02 -9.2726 permil - R(14C) Calcite 6.39388e-13 54.375 pmc + R(14C) Calcite 6.39390e-13 54.375 pmc --------------------------------Isotope Alphas--------------------------------- @@ -29600,14 +29589,15 @@ Calcite 5.56e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5969e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.637e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -29625,16 +29615,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.893 Adjusted to redox equilibrium + pe = -1.460 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 4.012e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 5 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29646,14 +29636,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.655 -121.655 0.001 (0) +C(-4) 1.483e-23 + CH4 1.483e-23 1.486e-23 -22.829 -22.828 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -29662,9 +29652,9 @@ C(4) 5.841e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -29672,23 +29662,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.449e-39 - H2 1.224e-39 1.226e-39 -38.912 -38.911 0.001 (0) -O(0) 5.535e-15 - O2 2.756e-15 2.761e-15 -14.560 -14.559 0.001 (0) - O[18O] 1.100e-17 1.102e-17 -16.959 -16.958 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.616 -123.615 0.001 (0) +H(0) 1.246e-14 + H2 6.231e-15 6.241e-15 -14.205 -14.205 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.973 -63.972 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.372 -66.371 0.001 (0) +[13C](-4) 1.626e-25 + [13C]H4 1.626e-25 1.628e-25 -24.789 -24.788 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) - H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0) @@ -29697,56 +29687,56 @@ O(0) 5.535e-15 CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0) - H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.859 -133.858 0.001 (0) +[14C](-4) 9.285e-36 + [14C]H4 9.285e-36 9.301e-36 -35.032 -35.031 0.001 (0) [14C](4) 3.709e-15 H[14C]O3- 2.996e-15 2.741e-15 -14.523 -14.562 -0.039 (0) [14C]O2 6.234e-16 6.244e-16 -15.205 -15.205 0.001 (0) CaH[14C]O3+ 6.326e-17 5.803e-17 -16.199 -16.236 -0.037 (0) - H[14C]O2[18O]- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) H[14C][18O]O2- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C]O2[18O]- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) Ca[14C]O3 3.468e-18 3.474e-18 -17.460 -17.459 0.001 (0) [14C]O[18O] 2.592e-18 2.596e-18 -17.586 -17.586 0.001 (0) [14C]O3-2 1.779e-18 1.246e-18 -17.750 -17.904 -0.155 (0) CaH[14C]O2[18O]+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) - CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) CaH[14C][18O]O2+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) + CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) Ca[14C]O2[18O] 2.076e-20 2.079e-20 -19.683 -19.682 0.001 (0) - H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]2O- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]O[18O]- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) + H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) [14C]O2[18O]-2 1.065e-20 7.460e-21 -19.973 -20.127 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.102e-17 - O[18O] 1.100e-17 1.102e-17 -16.959 -16.958 0.001 (0) - [18O]2 1.097e-20 1.099e-20 -19.960 -19.959 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.372 -66.371 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.373 -69.372 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.75 -123.61 -2.86 [13C]H4 + [13C]H4(g) -21.93 -24.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -131.00 -133.86 -2.86 [14C]H4 + [14C]H4(g) -32.17 -35.03 -2.86 [14C]H4 [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -17.67 -19.96 -2.29 [18O]2 + [18O]2(g) -67.08 -69.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29760,14 +29750,14 @@ O(0) 5.535e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.79 -121.65 -2.86 CH4 + CH4(g) -19.97 -22.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.76 -38.91 -3.15 H2 + H2(g) -11.05 -14.20 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.67 -14.56 -2.89 O2 - O[18O](g) -14.37 -17.26 -2.89 O[18O] + O2(g) -61.08 -63.97 -2.89 O2 + O[18O](g) -63.78 -66.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29831,23 +29821,23 @@ Calcite 1.06e-03 R(18O) 1.99518e-03 -4.9952 permil R(13C) 1.10474e-02 -11.877 permil - R(14C) 5.89002e-13 50.09 pmc + R(14C) 5.89005e-13 50.09 pmc R(18O) H2O(l) 1.99518e-03 -4.9968 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9968 permil R(13C) CO2(aq) 1.09684e-02 -18.949 permil - R(14C) CO2(aq) 5.80595e-13 49.375 pmc + R(14C) CO2(aq) 5.80599e-13 49.375 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9968 permil R(13C) HCO3- 1.10638e-02 -10.413 permil - R(14C) HCO3- 5.90741e-13 50.238 pmc + R(14C) HCO3- 5.90745e-13 50.238 pmc R(18O) CO3-2 1.99518e-03 -4.9968 permil R(13C) CO3-2 1.10479e-02 -11.834 permil - R(14C) CO3-2 5.89047e-13 50.094 pmc + R(14C) CO3-2 5.89051e-13 50.094 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10857e-02 -8.4535 permil - R(14C) Calcite 5.93084e-13 50.437 pmc + R(14C) Calcite 5.93088e-13 50.437 pmc --------------------------------Isotope Alphas--------------------------------- @@ -29857,12 +29847,12 @@ Calcite 1.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2345e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6414e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -29882,16 +29872,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.211 Adjusted to redox equilibrium + pe = 10.997 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Iterations = 15 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29904,24 +29894,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.198 -124.198 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.489 -122.488 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -29929,81 +29919,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.664e-40 - H2 2.832e-40 2.837e-40 -39.548 -39.547 0.001 (0) -O(0) 1.034e-13 - O2 5.150e-14 5.159e-14 -13.288 -13.287 0.001 (0) - O[18O] 2.055e-16 2.059e-16 -15.687 -15.686 0.001 (0) +H(0) 1.515e-39 + H2 7.576e-40 7.588e-40 -39.121 -39.120 0.001 (0) +O(0) 1.445e-14 + O2 7.198e-15 7.210e-15 -14.143 -14.142 0.001 (0) + O[18O] 2.872e-17 2.877e-17 -16.542 -16.541 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.158 -126.158 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.449 -124.448 0.001 (0) [13C](4) 6.452e-05 H[13C]O3- 5.204e-05 4.761e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) [13C]O[18O] 4.542e-08 4.550e-08 -7.343 -7.342 0.001 (0) [13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0) - CaH[13C]O2[18O]+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.611e-10 3.617e-10 -9.442 -9.442 0.001 (0) - H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.435 -136.434 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.725 -134.725 0.001 (0) [14C](4) 3.440e-15 H[14C]O3- 2.779e-15 2.542e-15 -14.556 -14.595 -0.039 (0) [14C]O2 5.782e-16 5.792e-16 -15.238 -15.237 0.001 (0) CaH[14C]O3+ 5.868e-17 5.383e-17 -16.232 -16.269 -0.037 (0) - H[14C]O2[18O]- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) - H[14C]O[18O]O- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) H[14C][18O]O2- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) + H[14C]O[18O]O- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) + H[14C]O2[18O]- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) Ca[14C]O3 3.217e-18 3.222e-18 -17.493 -17.492 0.001 (0) [14C]O[18O] 2.404e-18 2.408e-18 -17.619 -17.618 0.001 (0) [14C]O3-2 1.650e-18 1.156e-18 -17.782 -17.937 -0.155 (0) CaH[14C]O2[18O]+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) - CaH[14C]O[18O]O+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) CaH[14C][18O]O2+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) + CaH[14C]O[18O]O+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) Ca[14C]O2[18O] 1.925e-20 1.929e-20 -19.715 -19.715 0.001 (0) + H[14C][18O]O[18O]- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) H[14C]O[18O]2- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) H[14C][18O]2O- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) - H[14C][18O]O[18O]- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) - [14C]O2[18O]-2 9.877e-21 6.919e-21 -20.005 -20.160 -0.155 (0) + [14C]O2[18O]-2 9.877e-21 6.920e-21 -20.005 -20.160 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.059e-16 - O[18O] 2.055e-16 2.059e-16 -15.687 -15.686 0.001 (0) - [18O]2 2.050e-19 2.054e-19 -18.688 -18.687 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.878e-17 + O[18O] 2.872e-17 2.877e-17 -16.542 -16.541 0.001 (0) + [18O]2 2.865e-20 2.870e-20 -19.543 -19.542 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 + [13C]H4(g) -121.59 -124.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -133.57 -136.43 -2.86 [14C]H4 + [14C]H4(g) -131.86 -134.72 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -16.40 -18.69 -2.29 [18O]2 + [18O]2(g) -17.25 -19.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30017,14 +30007,14 @@ O(0) 1.034e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.34 -124.20 -2.86 CH4 + CH4(g) -119.63 -122.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 + H2(g) -35.97 -39.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.40 -13.29 -2.89 O2 - O[18O](g) -13.10 -15.99 -2.89 O[18O] + O2(g) -11.25 -14.14 -2.89 O2 + O[18O](g) -13.95 -16.84 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30088,23 +30078,23 @@ Calcite 1.56e-03 R(18O) 1.99518e-03 -4.9951 permil R(13C) 1.10553e-02 -11.171 permil - R(14C) 5.49227e-13 46.707 pmc + R(14C) 5.49230e-13 46.708 pmc R(18O) H2O(l) 1.99518e-03 -4.9966 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9966 permil R(13C) CO2(aq) 1.09762e-02 -18.247 permil - R(14C) CO2(aq) 5.41388e-13 46.041 pmc + R(14C) CO2(aq) 5.41392e-13 46.041 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9966 permil R(13C) HCO3- 1.10717e-02 -9.7061 permil - R(14C) HCO3- 5.50849e-13 46.845 pmc + R(14C) HCO3- 5.50853e-13 46.846 pmc R(18O) CO3-2 1.99518e-03 -4.9966 permil R(13C) CO3-2 1.10558e-02 -11.127 permil - R(14C) CO3-2 5.49269e-13 46.711 pmc + R(14C) CO3-2 5.49273e-13 46.711 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.10936e-02 -7.7446 permil - R(14C) Calcite 5.53033e-13 47.031 pmc + R(14C) Calcite 5.53037e-13 47.031 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30114,12 +30104,12 @@ Calcite 1.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2702e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6112e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6221e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30139,14 +30129,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.207 Adjusted to redox equilibrium + pe = 11.052 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -30161,14 +30151,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.168 -124.167 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.926 -122.925 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -30176,9 +30166,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30186,50 +30176,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.764e-40 - H2 2.882e-40 2.887e-40 -39.540 -39.540 0.001 (0) -O(0) 9.987e-14 - O2 4.974e-14 4.982e-14 -13.303 -13.303 0.001 (0) - O[18O] 1.985e-16 1.988e-16 -15.702 -15.702 0.001 (0) +H(0) 1.178e-39 + H2 5.891e-40 5.900e-40 -39.230 -39.229 0.001 (0) +O(0) 2.391e-14 + O2 1.191e-14 1.193e-14 -13.924 -13.924 0.001 (0) + O[18O] 4.751e-17 4.759e-17 -16.323 -16.323 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.128 -126.127 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.886 -124.885 0.001 (0) [13C](4) 6.457e-05 H[13C]O3- 5.208e-05 4.765e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.545e-08 4.553e-08 -7.342 -7.342 0.001 (0) [13C]O3-2 3.097e-08 2.170e-08 -7.509 -7.664 -0.155 (0) + CaH[13C][18O]O2+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.614e-10 3.620e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.435 -136.434 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.193 -135.192 0.001 (0) [14C](4) 3.208e-15 H[14C]O3- 2.591e-15 2.371e-15 -14.587 -14.625 -0.039 (0) [14C]O2 5.392e-16 5.401e-16 -15.268 -15.268 0.001 (0) CaH[14C]O3+ 5.472e-17 5.019e-17 -16.262 -16.299 -0.037 (0) - H[14C]O2[18O]- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) - H[14C]O[18O]O- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) H[14C][18O]O2- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) + H[14C]O[18O]O- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) + H[14C]O2[18O]- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) Ca[14C]O3 3.000e-18 3.005e-18 -17.523 -17.522 0.001 (0) [14C]O[18O] 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0) [14C]O3-2 1.539e-18 1.078e-18 -17.813 -17.967 -0.155 (0) CaH[14C]O2[18O]+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) - CaH[14C]O[18O]O+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) CaH[14C][18O]O2+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) + CaH[14C]O[18O]O+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) Ca[14C]O2[18O] 1.795e-20 1.798e-20 -19.746 -19.745 0.001 (0) H[14C]O[18O]2- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0) H[14C][18O]2O- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0) @@ -30238,29 +30228,29 @@ O(0) 9.987e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.989e-16 - O[18O] 1.985e-16 1.988e-16 -15.702 -15.702 0.001 (0) - [18O]2 1.980e-19 1.983e-19 -18.703 -18.703 0.001 (0) +[18O](0) 4.760e-17 + O[18O] 4.751e-17 4.759e-17 -16.323 -16.323 0.001 (0) + [18O]2 4.739e-20 4.747e-20 -19.324 -19.324 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 + [13C]H4(g) -122.03 -124.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 - [14C]H4(g) -133.57 -136.43 -2.86 [14C]H4 + [14C]H4(g) -132.33 -135.19 -2.86 [14C]H4 [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + [18O]2(g) -17.03 -19.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30274,14 +30264,14 @@ O(0) 9.987e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 + CH4(g) -120.07 -122.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 + H2(g) -36.08 -39.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] + O2(g) -11.03 -13.92 -2.89 O2 + O[18O](g) -13.73 -16.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30345,23 +30335,23 @@ Calcite 2.06e-03 R(18O) 1.99518e-03 -4.995 permil R(13C) 1.10622e-02 -10.553 permil - R(14C) 5.14484e-13 43.753 pmc + R(14C) 5.14487e-13 43.753 pmc R(18O) H2O(l) 1.99518e-03 -4.9965 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9965 permil R(13C) CO2(aq) 1.09830e-02 -17.634 permil - R(14C) CO2(aq) 5.07141e-13 43.128 pmc + R(14C) CO2(aq) 5.07144e-13 43.129 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9965 permil R(13C) HCO3- 1.10786e-02 -9.0879 permil - R(14C) HCO3- 5.16004e-13 43.882 pmc + R(14C) HCO3- 5.16007e-13 43.882 pmc R(18O) CO3-2 1.99518e-03 -4.9965 permil R(13C) CO3-2 1.10627e-02 -10.51 permil - R(14C) CO3-2 5.14524e-13 43.756 pmc + R(14C) CO3-2 5.14527e-13 43.756 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11005e-02 -7.1253 permil - R(14C) Calcite 5.18050e-13 44.056 pmc + R(14C) Calcite 5.18053e-13 44.056 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30371,12 +30361,12 @@ Calcite 2.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2489e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2647e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5002e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30396,14 +30386,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.221 Adjusted to redox equilibrium + pe = 10.996 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30418,24 +30408,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.281 -124.280 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.481 -122.480 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30443,23 +30433,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.403e-40 - H2 2.701e-40 2.706e-40 -39.568 -39.568 0.001 (0) -O(0) 1.137e-13 - O2 5.662e-14 5.671e-14 -13.247 -13.246 0.001 (0) - O[18O] 2.259e-16 2.263e-16 -15.646 -15.645 0.001 (0) +H(0) 1.522e-39 + H2 7.612e-40 7.625e-40 -39.118 -39.118 0.001 (0) +O(0) 1.432e-14 + O2 7.129e-15 7.141e-15 -14.147 -14.146 0.001 (0) + O[18O] 2.845e-17 2.850e-17 -16.546 -16.545 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.240 -126.239 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.440 -124.439 0.001 (0) [13C](4) 6.461e-05 H[13C]O3- 5.211e-05 4.768e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) H[13C]O[18O]O- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.548e-08 4.556e-08 -7.342 -7.341 0.001 (0) @@ -30468,56 +30458,56 @@ O(0) 1.137e-13 CaH[13C]O[18O]O+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.616e-10 3.622e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.575 -136.575 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.776 -134.775 0.001 (0) [14C](4) 3.005e-15 H[14C]O3- 2.427e-15 2.221e-15 -14.615 -14.654 -0.039 (0) [14C]O2 5.051e-16 5.059e-16 -15.297 -15.296 0.001 (0) CaH[14C]O3+ 5.126e-17 4.702e-17 -16.290 -16.328 -0.037 (0) - H[14C]O2[18O]- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) - H[14C]O[18O]O- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) - H[14C][18O]O2- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) + H[14C][18O]O2- 4.843e-18 4.431e-18 -17.315 -17.354 -0.039 (0) + H[14C]O[18O]O- 4.843e-18 4.431e-18 -17.315 -17.354 -0.039 (0) + H[14C]O2[18O]- 4.843e-18 4.431e-18 -17.315 -17.354 -0.039 (0) Ca[14C]O3 2.810e-18 2.814e-18 -17.551 -17.551 0.001 (0) [14C]O[18O] 2.100e-18 2.104e-18 -17.678 -17.677 0.001 (0) [14C]O3-2 1.441e-18 1.010e-18 -17.841 -17.996 -0.155 (0) CaH[14C]O2[18O]+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) - CaH[14C]O[18O]O+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) CaH[14C][18O]O2+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) + CaH[14C]O[18O]O+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) Ca[14C]O2[18O] 1.682e-20 1.685e-20 -19.774 -19.774 0.001 (0) - H[14C]O[18O]2- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) H[14C][18O]2O- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) H[14C][18O]O[18O]- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) + H[14C]O[18O]2- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) [14C]O2[18O]-2 8.628e-21 6.044e-21 -20.064 -20.219 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.264e-16 - O[18O] 2.259e-16 2.263e-16 -15.646 -15.645 0.001 (0) - [18O]2 2.254e-19 2.257e-19 -18.647 -18.646 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.851e-17 + O[18O] 2.845e-17 2.850e-17 -16.546 -16.545 0.001 (0) + [18O]2 2.838e-20 2.843e-20 -19.547 -19.546 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.38 -126.24 -2.86 [13C]H4 + [13C]H4(g) -121.58 -124.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 - [14C]H4(g) -133.71 -136.57 -2.86 [14C]H4 + [14C]H4(g) -131.91 -134.77 -2.86 [14C]H4 [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] - [18O]2(g) -16.36 -18.65 -2.29 [18O]2 + [18O]2(g) -17.26 -19.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30531,14 +30521,14 @@ O(0) 1.137e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.42 -124.28 -2.86 CH4 + CH4(g) -119.62 -122.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.42 -39.57 -3.15 H2 + H2(g) -35.97 -39.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.35 -13.25 -2.89 O2 - O[18O](g) -13.05 -15.95 -2.89 O[18O] + O2(g) -11.25 -14.15 -2.89 O2 + O[18O](g) -13.95 -16.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30602,23 +30592,23 @@ Calcite 2.56e-03 R(18O) 1.99518e-03 -4.9948 permil R(13C) 1.10683e-02 -10.009 permil - R(14C) 4.83875e-13 41.15 pmc + R(14C) 4.83878e-13 41.15 pmc R(18O) H2O(l) 1.99518e-03 -4.9963 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9963 permil R(13C) CO2(aq) 1.09891e-02 -17.094 permil - R(14C) CO2(aq) 4.76969e-13 40.562 pmc + R(14C) CO2(aq) 4.76972e-13 40.563 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9963 permil R(13C) HCO3- 1.10847e-02 -8.5432 permil - R(14C) HCO3- 4.85304e-13 41.271 pmc + R(14C) HCO3- 4.85308e-13 41.272 pmc R(18O) CO3-2 1.99518e-03 -4.9963 permil R(13C) CO3-2 1.10688e-02 -9.966 permil - R(14C) CO3-2 4.83913e-13 41.153 pmc + R(14C) CO3-2 4.83916e-13 41.153 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11066e-02 -6.5794 permil - R(14C) Calcite 4.87229e-13 41.435 pmc + R(14C) Calcite 4.87232e-13 41.435 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30628,12 +30618,12 @@ Calcite 2.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5706e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30653,14 +30643,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.242 Adjusted to redox equilibrium + pe = 11.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30675,14 +30665,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.447 -124.446 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.997 -123.996 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -30690,9 +30680,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30700,81 +30690,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.909e-40 - H2 2.454e-40 2.459e-40 -39.610 -39.609 0.001 (0) -O(0) 1.377e-13 - O2 6.858e-14 6.869e-14 -13.164 -13.163 0.001 (0) - O[18O] 2.736e-16 2.741e-16 -15.563 -15.562 0.001 (0) +H(0) 6.360e-40 + H2 3.180e-40 3.185e-40 -39.498 -39.497 0.001 (0) +O(0) 8.203e-14 + O2 4.085e-14 4.092e-14 -13.389 -13.388 0.001 (0) + O[18O] 1.630e-16 1.633e-16 -15.788 -15.787 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.406 -126.405 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.956 -125.955 0.001 (0) [13C](4) 6.464e-05 H[13C]O3- 5.214e-05 4.770e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) H[13C]O2[18O]- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) H[13C][18O]O2- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.551e-08 4.558e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.101e-08 2.172e-08 -7.509 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.618e-10 3.624e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.769 -136.768 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.319 -136.318 0.001 (0) [14C](4) 2.826e-15 H[14C]O3- 2.283e-15 2.088e-15 -14.642 -14.680 -0.039 (0) [14C]O2 4.750e-16 4.758e-16 -15.323 -15.323 0.001 (0) CaH[14C]O3+ 4.821e-17 4.422e-17 -16.317 -16.354 -0.037 (0) - H[14C]O2[18O]- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) - H[14C]O[18O]O- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) H[14C][18O]O2- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) + H[14C]O[18O]O- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) + H[14C]O2[18O]- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) Ca[14C]O3 2.643e-18 2.647e-18 -17.578 -17.577 0.001 (0) [14C]O[18O] 1.975e-18 1.978e-18 -17.704 -17.704 0.001 (0) [14C]O3-2 1.356e-18 9.497e-19 -17.868 -18.022 -0.155 (0) CaH[14C]O2[18O]+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) - CaH[14C]O[18O]O+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) CaH[14C][18O]O2+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) + CaH[14C]O[18O]O+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) Ca[14C]O2[18O] 1.582e-20 1.584e-20 -19.801 -19.800 0.001 (0) + H[14C][18O]O[18O]- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) H[14C]O[18O]2- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) H[14C][18O]2O- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) - H[14C][18O]O[18O]- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) [14C]O2[18O]-2 8.114e-21 5.684e-21 -20.091 -20.245 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.742e-16 - O[18O] 2.736e-16 2.741e-16 -15.563 -15.562 0.001 (0) - [18O]2 2.730e-19 2.734e-19 -18.564 -18.563 0.001 (0) +[18O](0) 1.633e-16 + O[18O] 1.630e-16 1.633e-16 -15.788 -15.787 0.001 (0) + [18O]2 1.626e-19 1.629e-19 -18.789 -18.788 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.55 -126.41 -2.86 [13C]H4 + [13C]H4(g) -123.10 -125.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -133.91 -136.77 -2.86 [14C]H4 + [14C]H4(g) -133.46 -136.32 -2.86 [14C]H4 [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -16.50 -18.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30788,14 +30778,14 @@ O(0) 1.377e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.59 -124.45 -2.86 CH4 + CH4(g) -121.14 -124.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 + H2(g) -36.35 -39.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -10.50 -13.39 -2.89 O2 + O[18O](g) -13.20 -16.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30859,23 +30849,23 @@ Calcite 3.06e-03 R(18O) 1.99518e-03 -4.9947 permil R(13C) 1.10737e-02 -9.5264 permil - R(14C) 4.56704e-13 38.839 pmc + R(14C) 4.56707e-13 38.839 pmc R(18O) H2O(l) 1.99518e-03 -4.9962 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9962 permil R(13C) CO2(aq) 1.09944e-02 -16.615 permil - R(14C) CO2(aq) 4.50186e-13 38.285 pmc + R(14C) CO2(aq) 4.50189e-13 38.285 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9962 permil R(13C) HCO3- 1.10901e-02 -8.0594 permil - R(14C) HCO3- 4.58053e-13 38.954 pmc + R(14C) HCO3- 4.58056e-13 38.954 pmc R(18O) CO3-2 1.99518e-03 -4.9962 permil R(13C) CO3-2 1.10742e-02 -9.4829 permil - R(14C) CO3-2 4.56739e-13 38.842 pmc + R(14C) CO3-2 4.56742e-13 38.842 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11121e-02 -6.0947 permil - R(14C) Calcite 4.59869e-13 39.108 pmc + R(14C) Calcite 4.59872e-13 39.109 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30885,12 +30875,12 @@ Calcite 3.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2752e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2932e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6707e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6845e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30910,14 +30900,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.233 Adjusted to redox equilibrium + pe = 11.170 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30932,24 +30922,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.379 -124.378 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.869 -123.868 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30957,50 +30947,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.105e-40 - H2 2.553e-40 2.557e-40 -39.593 -39.592 0.001 (0) -O(0) 1.273e-13 - O2 6.341e-14 6.351e-14 -13.198 -13.197 0.001 (0) - O[18O] 2.530e-16 2.534e-16 -15.597 -15.596 0.001 (0) +H(0) 6.846e-40 + H2 3.423e-40 3.429e-40 -39.466 -39.465 0.001 (0) +O(0) 7.080e-14 + O2 3.526e-14 3.532e-14 -13.453 -13.452 0.001 (0) + O[18O] 1.407e-16 1.409e-16 -15.852 -15.851 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.338 -126.337 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.828 -125.827 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.217e-05 4.773e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0) + CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0) - H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.726 -136.725 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.216 -136.215 0.001 (0) [14C](4) 2.667e-15 H[14C]O3- 2.155e-15 1.971e-15 -14.667 -14.705 -0.039 (0) [14C]O2 4.483e-16 4.491e-16 -15.348 -15.348 0.001 (0) CaH[14C]O3+ 4.550e-17 4.174e-17 -16.342 -16.379 -0.037 (0) - H[14C]O2[18O]- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) H[14C][18O]O2- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) + H[14C]O2[18O]- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) Ca[14C]O3 2.494e-18 2.498e-18 -17.603 -17.602 0.001 (0) [14C]O[18O] 1.864e-18 1.867e-18 -17.729 -17.729 0.001 (0) [14C]O3-2 1.280e-18 8.964e-19 -17.893 -18.048 -0.155 (0) CaH[14C]O2[18O]+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) CaH[14C][18O]O2+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) Ca[14C]O2[18O] 1.493e-20 1.495e-20 -19.826 -19.825 0.001 (0) H[14C]O[18O]2- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0) H[14C][18O]2O- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0) @@ -31009,29 +30999,29 @@ O(0) 1.273e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.535e-16 - O[18O] 2.530e-16 2.534e-16 -15.597 -15.596 0.001 (0) - [18O]2 2.524e-19 2.528e-19 -18.598 -18.597 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.410e-16 + O[18O] 1.407e-16 1.409e-16 -15.852 -15.851 0.001 (0) + [18O]2 1.404e-19 1.406e-19 -18.853 -18.852 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.48 -126.34 -2.86 [13C]H4 + [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -133.86 -136.72 -2.86 [14C]H4 + [14C]H4(g) -133.36 -136.22 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + [18O]2(g) -16.56 -18.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31045,14 +31035,14 @@ O(0) 1.273e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.52 -124.38 -2.86 CH4 + CH4(g) -121.01 -123.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.31 -39.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.30 -13.20 -2.89 O2 - O[18O](g) -13.00 -15.90 -2.89 O[18O] + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31116,23 +31106,23 @@ Calcite 3.56e-03 R(18O) 1.99518e-03 -4.9946 permil R(13C) 1.10785e-02 -9.0946 permil - R(14C) 4.32422e-13 36.774 pmc + R(14C) 4.32425e-13 36.774 pmc R(18O) H2O(l) 1.99518e-03 -4.9961 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9961 permil R(13C) CO2(aq) 1.09992e-02 -16.186 permil - R(14C) CO2(aq) 4.26250e-13 36.249 pmc + R(14C) CO2(aq) 4.26253e-13 36.249 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9961 permil R(13C) HCO3- 1.10949e-02 -7.627 permil - R(14C) HCO3- 4.33699e-13 36.883 pmc + R(14C) HCO3- 4.33702e-13 36.883 pmc R(18O) CO3-2 1.99518e-03 -4.9961 permil R(13C) CO3-2 1.10790e-02 -9.0512 permil - R(14C) CO3-2 4.32455e-13 36.777 pmc + R(14C) CO3-2 4.32458e-13 36.777 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11169e-02 -5.6615 permil - R(14C) Calcite 4.35419e-13 37.029 pmc + R(14C) Calcite 4.35422e-13 37.029 pmc --------------------------------Isotope Alphas--------------------------------- @@ -31142,12 +31132,12 @@ Calcite 3.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.745e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6209e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31167,14 +31157,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.219 Adjusted to redox equilibrium + pe = 11.187 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31189,13 +31179,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.263 -124.262 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.012 -124.011 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -31204,9 +31194,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31214,23 +31204,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.459e-40 - H2 2.730e-40 2.734e-40 -39.564 -39.563 0.001 (0) -O(0) 1.113e-13 - O2 5.545e-14 5.554e-14 -13.256 -13.255 0.001 (0) - O[18O] 2.213e-16 2.216e-16 -15.655 -15.654 0.001 (0) +H(0) 6.308e-40 + H2 3.154e-40 3.159e-40 -39.501 -39.500 0.001 (0) +O(0) 8.341e-14 + O2 4.154e-14 4.161e-14 -13.382 -13.381 0.001 (0) + O[18O] 1.657e-16 1.660e-16 -15.781 -15.780 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.221 -126.220 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.970 -125.970 0.001 (0) [13C](4) 6.470e-05 H[13C]O3- 5.219e-05 4.775e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.555e-08 4.562e-08 -7.342 -7.341 0.001 (0) @@ -31239,56 +31229,56 @@ O(0) 1.113e-13 CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.621e-10 3.627e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.633 -136.632 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.382 -136.381 0.001 (0) [14C](4) 2.525e-15 H[14C]O3- 2.040e-15 1.866e-15 -14.690 -14.729 -0.039 (0) [14C]O2 4.245e-16 4.252e-16 -15.372 -15.371 0.001 (0) CaH[14C]O3+ 4.308e-17 3.952e-17 -16.366 -16.403 -0.037 (0) - H[14C]O2[18O]- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) - H[14C]O[18O]O- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) H[14C][18O]O2- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) - Ca[14C]O3 2.362e-18 2.365e-18 -17.627 -17.626 0.001 (0) + H[14C]O[18O]O- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) + H[14C]O2[18O]- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) + Ca[14C]O3 2.362e-18 2.366e-18 -17.627 -17.626 0.001 (0) [14C]O[18O] 1.765e-18 1.768e-18 -17.753 -17.753 0.001 (0) [14C]O3-2 1.211e-18 8.487e-19 -17.917 -18.071 -0.155 (0) CaH[14C]O2[18O]+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) - CaH[14C]O[18O]O+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) CaH[14C][18O]O2+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) + CaH[14C]O[18O]O+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) Ca[14C]O2[18O] 1.414e-20 1.416e-20 -19.850 -19.849 0.001 (0) - H[14C]O[18O]2- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) H[14C][18O]2O- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) H[14C][18O]O[18O]- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) + H[14C]O[18O]2- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) [14C]O2[18O]-2 7.251e-21 5.080e-21 -20.140 -20.294 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.217e-16 - O[18O] 2.213e-16 2.216e-16 -15.655 -15.654 0.001 (0) - [18O]2 2.207e-19 2.211e-19 -18.656 -18.655 0.001 (0) +[18O](0) 1.661e-16 + O[18O] 1.657e-16 1.660e-16 -15.781 -15.780 0.001 (0) + [18O]2 1.654e-19 1.656e-19 -18.782 -18.781 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.36 -126.22 -2.86 [13C]H4 + [13C]H4(g) -123.11 -125.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -133.77 -136.63 -2.86 [14C]H4 + [14C]H4(g) -133.52 -136.38 -2.86 [14C]H4 [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -16.49 -18.78 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31302,14 +31292,14 @@ O(0) 1.113e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.40 -124.26 -2.86 CH4 + CH4(g) -121.15 -124.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.35 -39.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.36 -13.26 -2.89 O2 - O[18O](g) -13.06 -15.96 -2.89 O[18O] + O2(g) -10.49 -13.38 -2.89 O2 + O[18O](g) -13.19 -16.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31363,7 +31353,7 @@ Calcite 4.06e-03 Ca[13C]O[18O]2(s) 5.60e-10 6.93e-11 1.38e-07 Ca[13C][18O]3(s) 3.83e-13 4.74e-14 9.45e-11 Ca[14C]O3(s) 1.65e-15 1.26e-16 4.06e-13 - Ca[14C]O2[18O](s) 1.01e-17 7.78e-19 2.50e-15 + Ca[14C]O2[18O](s) 1.02e-17 7.78e-19 2.50e-15 Ca[14C]O[18O]2(s) 2.08e-20 1.60e-21 5.14e-18 Ca[14C][18O]3(s) 1.43e-23 1.09e-24 3.51e-21 @@ -31373,23 +31363,23 @@ Calcite 4.06e-03 R(18O) 1.99519e-03 -4.9944 permil R(13C) 1.10829e-02 -8.7063 permil - R(14C) 4.10592e-13 34.918 pmc + R(14C) 4.10595e-13 34.918 pmc R(18O) H2O(l) 1.99518e-03 -4.9959 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9959 permil R(13C) CO2(aq) 1.10035e-02 -15.801 permil - R(14C) CO2(aq) 4.04732e-13 34.419 pmc + R(14C) CO2(aq) 4.04734e-13 34.419 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9959 permil R(13C) HCO3- 1.10993e-02 -7.2382 permil - R(14C) HCO3- 4.11805e-13 35.021 pmc + R(14C) HCO3- 4.11807e-13 35.021 pmc R(18O) CO3-2 1.99518e-03 -4.9959 permil R(13C) CO3-2 1.10833e-02 -8.6629 permil - R(14C) CO3-2 4.10624e-13 34.92 pmc + R(14C) CO3-2 4.10626e-13 34.921 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11213e-02 -5.2719 permil - R(14C) Calcite 4.13438e-13 35.16 pmc + R(14C) Calcite 4.13440e-13 35.16 pmc --------------------------------Isotope Alphas--------------------------------- @@ -31399,12 +31389,12 @@ Calcite 4.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5905e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5379e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31424,14 +31414,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.231 Adjusted to redox equilibrium + pe = 11.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31446,24 +31436,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.361 -124.361 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.262 -124.261 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31471,81 +31461,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.157e-40 - H2 2.579e-40 2.583e-40 -39.589 -39.588 0.001 (0) -O(0) 1.248e-13 - O2 6.213e-14 6.224e-14 -13.207 -13.206 0.001 (0) - O[18O] 2.479e-16 2.483e-16 -15.606 -15.605 0.001 (0) +H(0) 5.462e-40 + H2 2.731e-40 2.736e-40 -39.564 -39.563 0.001 (0) +O(0) 1.112e-13 + O2 5.539e-14 5.548e-14 -13.257 -13.256 0.001 (0) + O[18O] 2.210e-16 2.214e-16 -15.656 -15.655 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.320 -126.319 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.220 -126.219 0.001 (0) [13C](4) 6.473e-05 H[13C]O3- 5.221e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) H[13C]O2[18O]- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.557e-08 4.564e-08 -7.341 -7.341 0.001 (0) [13C]O3-2 3.105e-08 2.175e-08 -7.508 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.623e-10 3.629e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.754 -136.753 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.654 -136.654 0.001 (0) [14C](4) 2.398e-15 - H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.752 -0.039 (0) + H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.751 -0.039 (0) [14C]O2 4.031e-16 4.037e-16 -15.395 -15.394 0.001 (0) CaH[14C]O3+ 4.090e-17 3.752e-17 -16.388 -16.426 -0.037 (0) - H[14C]O2[18O]- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) - H[14C]O[18O]O- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) H[14C][18O]O2- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) + H[14C]O[18O]O- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) + H[14C]O2[18O]- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) Ca[14C]O3 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0) [14C]O[18O] 1.676e-18 1.679e-18 -17.776 -17.775 0.001 (0) [14C]O3-2 1.150e-18 8.058e-19 -17.939 -18.094 -0.155 (0) CaH[14C]O2[18O]+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) - CaH[14C]O[18O]O+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) CaH[14C][18O]O2+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) + CaH[14C]O[18O]O+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) Ca[14C]O2[18O] 1.342e-20 1.344e-20 -19.872 -19.871 0.001 (0) - H[14C]O[18O]2- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) - H[14C][18O]2O- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) - H[14C][18O]O[18O]- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) + H[14C][18O]O[18O]- 7.711e-21 7.055e-21 -20.113 -20.152 -0.039 (0) + H[14C]O[18O]2- 7.711e-21 7.055e-21 -20.113 -20.152 -0.039 (0) + H[14C][18O]2O- 7.711e-21 7.055e-21 -20.113 -20.152 -0.039 (0) [14C]O2[18O]-2 6.885e-21 4.823e-21 -20.162 -20.317 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.484e-16 - O[18O] 2.479e-16 2.483e-16 -15.606 -15.605 0.001 (0) - [18O]2 2.473e-19 2.477e-19 -18.607 -18.606 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.215e-16 + O[18O] 2.210e-16 2.214e-16 -15.656 -15.655 0.001 (0) + [18O]2 2.205e-19 2.209e-19 -18.657 -18.656 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]H4(g) -123.36 -126.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 - [14C]H4(g) -133.89 -136.75 -2.86 [14C]H4 + [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] - [18O]2(g) -16.32 -18.61 -2.29 [18O]2 + [18O]2(g) -16.37 -18.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31559,14 +31549,14 @@ O(0) 1.248e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.50 -124.36 -2.86 CH4 + CH4(g) -121.40 -124.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.41 -39.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.21 -2.89 O2 - O[18O](g) -13.01 -15.91 -2.89 O[18O] + O2(g) -10.36 -13.26 -2.89 O2 + O[18O](g) -13.06 -15.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31630,23 +31620,23 @@ Calcite 4.56e-03 R(18O) 1.99519e-03 -4.9943 permil R(13C) 1.10868e-02 -8.3553 permil - R(14C) 3.90860e-13 33.24 pmc + R(14C) 3.90862e-13 33.24 pmc R(18O) H2O(l) 1.99518e-03 -4.9958 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9958 permil R(13C) CO2(aq) 1.10074e-02 -15.452 permil - R(14C) CO2(aq) 3.85281e-13 32.765 pmc + R(14C) CO2(aq) 3.85284e-13 32.765 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9958 permil R(13C) HCO3- 1.11032e-02 -6.8866 permil - R(14C) HCO3- 3.92014e-13 33.338 pmc + R(14C) HCO3- 3.92017e-13 33.338 pmc R(18O) CO3-2 1.99518e-03 -4.9958 permil R(13C) CO3-2 1.10873e-02 -8.3119 permil - R(14C) CO3-2 3.90890e-13 33.242 pmc + R(14C) CO3-2 3.90893e-13 33.242 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11252e-02 -4.9196 permil - R(14C) Calcite 3.93569e-13 33.47 pmc + R(14C) Calcite 3.93571e-13 33.47 pmc --------------------------------Isotope Alphas--------------------------------- @@ -31656,12 +31646,12 @@ Calcite 4.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.258e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6779e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6883e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31681,14 +31671,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.211 Adjusted to redox equilibrium + pe = 11.204 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31703,14 +31693,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.201 -124.201 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.145 -124.144 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -31718,9 +31708,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31728,50 +31718,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.655e-40 - H2 2.828e-40 2.832e-40 -39.549 -39.548 0.001 (0) -O(0) 1.038e-13 - O2 5.167e-14 5.176e-14 -13.287 -13.286 0.001 (0) - O[18O] 2.062e-16 2.065e-16 -15.686 -15.685 0.001 (0) +H(0) 5.841e-40 + H2 2.920e-40 2.925e-40 -39.535 -39.534 0.001 (0) +O(0) 9.726e-14 + O2 4.844e-14 4.852e-14 -13.315 -13.314 0.001 (0) + O[18O] 1.933e-16 1.936e-16 -15.714 -15.713 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.160 -126.159 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.103 -126.103 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.558e-08 4.566e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.106e-08 2.176e-08 -7.508 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.615 -136.615 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.559 -136.559 0.001 (0) [14C](4) 2.283e-15 H[14C]O3- 1.844e-15 1.687e-15 -14.734 -14.773 -0.039 (0) [14C]O2 3.837e-16 3.843e-16 -15.416 -15.415 0.001 (0) CaH[14C]O3+ 3.894e-17 3.572e-17 -16.410 -16.447 -0.037 (0) - H[14C]O2[18O]- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) - H[14C]O[18O]O- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) H[14C][18O]O2- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) + H[14C]O[18O]O- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) + H[14C]O2[18O]- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) Ca[14C]O3 2.135e-18 2.138e-18 -17.671 -17.670 0.001 (0) [14C]O[18O] 1.595e-18 1.598e-18 -17.797 -17.796 0.001 (0) [14C]O3-2 1.095e-18 7.671e-19 -17.961 -18.115 -0.155 (0) CaH[14C]O2[18O]+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) - CaH[14C]O[18O]O+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) CaH[14C][18O]O2+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) + CaH[14C]O[18O]O+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) Ca[14C]O2[18O] 1.278e-20 1.280e-20 -19.894 -19.893 0.001 (0) H[14C]O[18O]2- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0) H[14C][18O]2O- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0) @@ -31780,29 +31770,29 @@ O(0) 1.038e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.066e-16 - O[18O] 2.062e-16 2.065e-16 -15.686 -15.685 0.001 (0) - [18O]2 2.057e-19 2.060e-19 -18.687 -18.686 0.001 (0) +[18O](0) 1.937e-16 + O[18O] 1.933e-16 1.936e-16 -15.714 -15.713 0.001 (0) + [18O]2 1.928e-19 1.931e-19 -18.715 -18.714 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 + [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -133.75 -136.61 -2.86 [14C]H4 + [14C]H4(g) -133.70 -136.56 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -16.40 -18.69 -2.29 [18O]2 + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31816,14 +31806,14 @@ O(0) 1.038e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.34 -124.20 -2.86 CH4 + CH4(g) -121.28 -124.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 + H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.39 -13.29 -2.89 O2 - O[18O](g) -13.09 -15.99 -2.89 O[18O] + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31887,23 +31877,23 @@ Calcite 5.06e-03 R(18O) 1.99519e-03 -4.9941 permil R(13C) 1.10904e-02 -8.0364 permil - R(14C) 3.72937e-13 31.715 pmc + R(14C) 3.72940e-13 31.716 pmc R(18O) H2O(l) 1.99518e-03 -4.9957 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9957 permil R(13C) CO2(aq) 1.10110e-02 -15.135 permil - R(14C) CO2(aq) 3.67615e-13 31.263 pmc + R(14C) CO2(aq) 3.67617e-13 31.263 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9957 permil R(13C) HCO3- 1.11068e-02 -6.5673 permil - R(14C) HCO3- 3.74039e-13 31.809 pmc + R(14C) HCO3- 3.74041e-13 31.809 pmc R(18O) CO3-2 1.99518e-03 -4.9957 permil R(13C) CO3-2 1.10908e-02 -7.993 permil - R(14C) CO3-2 3.72966e-13 31.718 pmc + R(14C) CO3-2 3.72969e-13 31.718 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11288e-02 -4.5996 permil - R(14C) Calcite 3.75522e-13 31.935 pmc + R(14C) Calcite 3.75525e-13 31.935 pmc --------------------------------Isotope Alphas--------------------------------- @@ -31913,12 +31903,12 @@ Calcite 5.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2523e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6164e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6979e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31938,14 +31928,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.217 Adjusted to redox equilibrium + pe = 11.175 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31960,24 +31950,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.249 -124.249 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.915 -123.914 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31985,23 +31975,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.500e-40 - H2 2.750e-40 2.755e-40 -39.561 -39.560 0.001 (0) -O(0) 1.097e-13 - O2 5.462e-14 5.471e-14 -13.263 -13.262 0.001 (0) - O[18O] 2.180e-16 2.183e-16 -15.662 -15.661 0.001 (0) +H(0) 6.668e-40 + H2 3.334e-40 3.339e-40 -39.477 -39.476 0.001 (0) +O(0) 7.464e-14 + O2 3.717e-14 3.723e-14 -13.430 -13.429 0.001 (0) + O[18O] 1.483e-16 1.486e-16 -15.829 -15.828 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.208 -126.207 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.873 -125.873 0.001 (0) [13C](4) 6.477e-05 H[13C]O3- 5.224e-05 4.780e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.560e-08 4.567e-08 -7.341 -7.340 0.001 (0) @@ -32010,56 +32000,56 @@ O(0) 1.097e-13 CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.625e-10 3.631e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.684 -136.683 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.350 -136.349 0.001 (0) [14C](4) 2.178e-15 H[14C]O3- 1.759e-15 1.610e-15 -14.755 -14.793 -0.039 (0) [14C]O2 3.661e-16 3.667e-16 -15.436 -15.436 0.001 (0) CaH[14C]O3+ 3.715e-17 3.408e-17 -16.430 -16.467 -0.037 (0) - H[14C]O2[18O]- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) - H[14C]O[18O]O- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) H[14C][18O]O2- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) + H[14C]O[18O]O- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) + H[14C]O2[18O]- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) Ca[14C]O3 2.037e-18 2.040e-18 -17.691 -17.690 0.001 (0) [14C]O[18O] 1.522e-18 1.525e-18 -17.817 -17.817 0.001 (0) [14C]O3-2 1.045e-18 7.319e-19 -17.981 -18.136 -0.155 (0) - CaH[14C]O2[18O]+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) - CaH[14C]O[18O]O+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) - CaH[14C][18O]O2+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) + CaH[14C]O2[18O]+ 7.413e-20 6.800e-20 -19.130 -19.167 -0.037 (0) + CaH[14C][18O]O2+ 7.413e-20 6.800e-20 -19.130 -19.167 -0.037 (0) + CaH[14C]O[18O]O+ 7.413e-20 6.800e-20 -19.130 -19.167 -0.037 (0) Ca[14C]O2[18O] 1.219e-20 1.221e-20 -19.914 -19.913 0.001 (0) - H[14C]O[18O]2- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) - H[14C][18O]2O- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) - H[14C][18O]O[18O]- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) + H[14C][18O]2O- 7.004e-21 6.408e-21 -20.155 -20.193 -0.039 (0) + H[14C][18O]O[18O]- 7.004e-21 6.408e-21 -20.155 -20.193 -0.039 (0) + H[14C]O[18O]2- 7.004e-21 6.408e-21 -20.155 -20.193 -0.039 (0) [14C]O2[18O]-2 6.254e-21 4.381e-21 -20.204 -20.358 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.184e-16 - O[18O] 2.180e-16 2.183e-16 -15.662 -15.661 0.001 (0) - [18O]2 2.174e-19 2.178e-19 -18.663 -18.662 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.486e-16 + O[18O] 1.483e-16 1.486e-16 -15.829 -15.828 0.001 (0) + [18O]2 1.480e-19 1.482e-19 -18.830 -18.829 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]H4(g) -123.01 -125.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -133.82 -136.68 -2.86 [14C]H4 + [14C]H4(g) -133.49 -136.35 -2.86 [14C]H4 [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -16.54 -18.83 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32073,14 +32063,14 @@ O(0) 1.097e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.39 -124.25 -2.86 CH4 + CH4(g) -121.05 -123.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.33 -39.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.26 -2.89 O2 - O[18O](g) -13.07 -15.96 -2.89 O[18O] + O2(g) -10.54 -13.43 -2.89 O2 + O[18O](g) -13.24 -16.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32144,23 +32134,23 @@ Calcite 5.56e-03 R(18O) 1.99519e-03 -4.994 permil R(13C) 1.10936e-02 -7.7455 permil - R(14C) 3.56587e-13 30.325 pmc + R(14C) 3.56589e-13 30.325 pmc R(18O) H2O(l) 1.99518e-03 -4.9955 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9955 permil R(13C) CO2(aq) 1.10142e-02 -14.847 permil - R(14C) CO2(aq) 3.51497e-13 29.892 pmc + R(14C) CO2(aq) 3.51499e-13 29.892 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9955 permil R(13C) HCO3- 1.11100e-02 -6.2759 permil - R(14C) HCO3- 3.57640e-13 30.414 pmc + R(14C) HCO3- 3.57642e-13 30.415 pmc R(18O) CO3-2 1.99518e-03 -4.9955 permil R(13C) CO3-2 1.10941e-02 -7.702 permil - R(14C) CO3-2 3.56614e-13 30.327 pmc + R(14C) CO3-2 3.56616e-13 30.327 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11320e-02 -4.3077 permil - R(14C) Calcite 3.59058e-13 30.535 pmc + R(14C) Calcite 3.59060e-13 30.535 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32170,12 +32160,12 @@ Calcite 5.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2647e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6591e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6028e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32195,14 +32185,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = 11.216 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32217,14 +32207,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.437 -124.436 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.238 -124.237 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -32232,9 +32222,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32242,81 +32232,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.937e-40 - H2 2.468e-40 2.473e-40 -39.608 -39.607 0.001 (0) -O(0) 1.361e-13 - O2 6.780e-14 6.791e-14 -13.169 -13.168 0.001 (0) - O[18O] 2.706e-16 2.710e-16 -15.568 -15.567 0.001 (0) +H(0) 5.538e-40 + H2 2.769e-40 2.774e-40 -39.558 -39.557 0.001 (0) +O(0) 1.082e-13 + O2 5.388e-14 5.397e-14 -13.269 -13.268 0.001 (0) + O[18O] 2.150e-16 2.154e-16 -15.668 -15.667 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.395 -126.395 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.196 -126.195 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.561e-08 4.569e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.891 -136.891 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.692 -136.691 0.001 (0) [14C](4) 2.083e-15 H[14C]O3- 1.682e-15 1.539e-15 -14.774 -14.813 -0.039 (0) [14C]O2 3.500e-16 3.506e-16 -15.456 -15.455 0.001 (0) CaH[14C]O3+ 3.552e-17 3.259e-17 -16.449 -16.487 -0.037 (0) - H[14C]O2[18O]- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) - H[14C]O[18O]O- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) H[14C][18O]O2- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) + H[14C]O[18O]O- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) + H[14C]O2[18O]- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) Ca[14C]O3 1.947e-18 1.951e-18 -17.711 -17.710 0.001 (0) [14C]O[18O] 1.456e-18 1.458e-18 -17.837 -17.836 0.001 (0) [14C]O3-2 9.990e-19 6.998e-19 -18.000 -18.155 -0.155 (0) - CaH[14C]O2[18O]+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) - CaH[14C]O[18O]O+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) - CaH[14C][18O]O2+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) + CaH[14C]O2[18O]+ 7.088e-20 6.502e-20 -19.149 -19.187 -0.037 (0) + CaH[14C][18O]O2+ 7.088e-20 6.502e-20 -19.149 -19.187 -0.037 (0) + CaH[14C]O[18O]O+ 7.088e-20 6.502e-20 -19.149 -19.187 -0.037 (0) Ca[14C]O2[18O] 1.166e-20 1.168e-20 -19.933 -19.933 0.001 (0) + H[14C][18O]O[18O]- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) H[14C]O[18O]2- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) H[14C][18O]2O- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) - H[14C][18O]O[18O]- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) [14C]O2[18O]-2 5.980e-21 4.189e-21 -20.223 -20.378 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.711e-16 - O[18O] 2.706e-16 2.710e-16 -15.568 -15.567 0.001 (0) - [18O]2 2.699e-19 2.703e-19 -18.569 -18.568 0.001 (0) +[18O](0) 2.154e-16 + O[18O] 2.150e-16 2.154e-16 -15.668 -15.667 0.001 (0) + [18O]2 2.145e-19 2.149e-19 -18.669 -18.668 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.53 -126.39 -2.86 [13C]H4 + [13C]H4(g) -123.33 -126.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 - [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]H4(g) -133.83 -136.69 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] - [18O]2(g) -16.28 -18.57 -2.29 [18O]2 + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32330,14 +32320,14 @@ O(0) 1.361e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 + CH4(g) -121.38 -124.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 + H2(g) -36.41 -39.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.28 -13.17 -2.89 O2 - O[18O](g) -12.98 -15.87 -2.89 O[18O] + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32401,23 +32391,23 @@ Calcite 6.06e-03 R(18O) 1.99519e-03 -4.9939 permil R(13C) 1.10966e-02 -7.4789 permil - R(14C) 3.41609e-13 29.051 pmc + R(14C) 3.41611e-13 29.051 pmc R(18O) H2O(l) 1.99518e-03 -4.9954 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9954 permil R(13C) CO2(aq) 1.10172e-02 -14.582 permil - R(14C) CO2(aq) 3.36734e-13 28.637 pmc + R(14C) CO2(aq) 3.36736e-13 28.637 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9954 permil R(13C) HCO3- 1.11130e-02 -6.0089 permil - R(14C) HCO3- 3.42618e-13 29.137 pmc + R(14C) HCO3- 3.42620e-13 29.137 pmc R(18O) CO3-2 1.99518e-03 -4.9954 permil R(13C) CO3-2 1.10971e-02 -7.4354 permil - R(14C) CO3-2 3.41636e-13 29.053 pmc + R(14C) CO3-2 3.41638e-13 29.054 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11350e-02 -4.0402 permil - R(14C) Calcite 3.43977e-13 29.253 pmc + R(14C) Calcite 3.43979e-13 29.253 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32427,12 +32417,12 @@ Calcite 6.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7744e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5854e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32452,14 +32442,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.269 Adjusted to redox equilibrium + pe = 11.206 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32474,24 +32464,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.661 -124.661 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.156 -124.156 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32499,50 +32489,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.339e-40 - H2 2.170e-40 2.173e-40 -39.664 -39.663 0.001 (0) -O(0) 1.762e-13 - O2 8.777e-14 8.792e-14 -13.057 -13.056 0.001 (0) - O[18O] 3.502e-16 3.508e-16 -15.456 -15.455 0.001 (0) +H(0) 5.803e-40 + H2 2.901e-40 2.906e-40 -39.537 -39.537 0.001 (0) +O(0) 9.854e-14 + O2 4.907e-14 4.916e-14 -13.309 -13.308 0.001 (0) + O[18O] 1.958e-16 1.961e-16 -15.708 -15.707 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.619 -126.619 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.114 -126.114 0.001 (0) [13C](4) 6.481e-05 H[13C]O3- 5.227e-05 4.782e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.562e-08 4.570e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.627e-10 3.633e-10 -9.440 -9.440 0.001 (0) - H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.134 -137.133 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.629 -136.628 0.001 (0) [14C](4) 1.995e-15 H[14C]O3- 1.612e-15 1.474e-15 -14.793 -14.831 -0.039 (0) [14C]O2 3.353e-16 3.359e-16 -15.475 -15.474 0.001 (0) CaH[14C]O3+ 3.403e-17 3.122e-17 -16.468 -16.506 -0.037 (0) - H[14C]O2[18O]- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) - H[14C]O[18O]O- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) H[14C][18O]O2- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) + H[14C]O[18O]O- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) + H[14C]O2[18O]- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) Ca[14C]O3 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0) [14C]O[18O] 1.394e-18 1.397e-18 -17.856 -17.855 0.001 (0) [14C]O3-2 9.570e-19 6.704e-19 -18.019 -18.174 -0.155 (0) CaH[14C]O2[18O]+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) - CaH[14C]O[18O]O+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) CaH[14C][18O]O2+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) + CaH[14C]O[18O]O+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) Ca[14C]O2[18O] 1.117e-20 1.119e-20 -19.952 -19.951 0.001 (0) H[14C]O[18O]2- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0) H[14C][18O]2O- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0) @@ -32551,29 +32541,29 @@ O(0) 1.762e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.509e-16 - O[18O] 3.502e-16 3.508e-16 -15.456 -15.455 0.001 (0) - [18O]2 3.494e-19 3.500e-19 -18.457 -18.456 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.962e-16 + O[18O] 1.958e-16 1.961e-16 -15.708 -15.707 0.001 (0) + [18O]2 1.954e-19 1.957e-19 -18.709 -18.708 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.76 -126.62 -2.86 [13C]H4 + [13C]H4(g) -123.25 -126.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -134.27 -137.13 -2.86 [14C]H4 + [14C]H4(g) -133.77 -136.63 -2.86 [14C]H4 [14C]O2(g) -14.01 -15.47 -1.47 [14C]O2 [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32587,14 +32577,14 @@ O(0) 1.762e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.80 -124.66 -2.86 CH4 + CH4(g) -121.30 -124.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.16 -13.06 -2.89 O2 - O[18O](g) -12.86 -15.76 -2.89 O[18O] + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32658,23 +32648,23 @@ Calcite 6.56e-03 R(18O) 1.99519e-03 -4.9937 permil R(13C) 1.10993e-02 -7.2338 permil - R(14C) 3.27839e-13 27.88 pmc + R(14C) 3.27841e-13 27.88 pmc R(18O) H2O(l) 1.99518e-03 -4.9952 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9952 permil R(13C) CO2(aq) 1.10199e-02 -14.339 permil - R(14C) CO2(aq) 3.23160e-13 27.482 pmc + R(14C) CO2(aq) 3.23162e-13 27.482 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9952 permil R(13C) HCO3- 1.11158e-02 -5.7634 permil - R(14C) HCO3- 3.28808e-13 27.963 pmc + R(14C) HCO3- 3.28810e-13 27.963 pmc R(18O) CO3-2 1.99518e-03 -4.9952 permil R(13C) CO3-2 1.10998e-02 -7.1903 permil - R(14C) CO3-2 3.27865e-13 27.882 pmc + R(14C) CO3-2 3.27867e-13 27.882 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11378e-02 -3.7942 permil - R(14C) Calcite 3.30111e-13 28.073 pmc + R(14C) Calcite 3.30114e-13 28.074 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32684,12 +32674,12 @@ Calcite 6.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2711e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2251e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8168e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32709,14 +32699,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.264 Adjusted to redox equilibrium + pe = 11.226 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32731,13 +32721,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.621 -124.621 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.321 -124.321 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -32746,9 +32736,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32756,23 +32746,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.440e-40 - H2 2.220e-40 2.224e-40 -39.654 -39.653 0.001 (0) -O(0) 1.683e-13 - O2 8.381e-14 8.395e-14 -13.077 -13.076 0.001 (0) - O[18O] 3.344e-16 3.350e-16 -15.476 -15.475 0.001 (0) +H(0) 5.277e-40 + H2 2.638e-40 2.643e-40 -39.579 -39.578 0.001 (0) +O(0) 1.192e-13 + O2 5.935e-14 5.944e-14 -13.227 -13.226 0.001 (0) + O[18O] 2.368e-16 2.372e-16 -15.626 -15.625 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.579 -126.578 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.279 -126.279 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.229e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0) @@ -32781,56 +32771,56 @@ O(0) 1.683e-13 CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0) - H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.112 -137.111 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.812 -136.811 0.001 (0) [14C](4) 1.915e-15 H[14C]O3- 1.547e-15 1.415e-15 -14.811 -14.849 -0.039 (0) - [14C]O2 3.218e-16 3.223e-16 -15.492 -15.492 0.001 (0) + [14C]O2 3.218e-16 3.224e-16 -15.492 -15.492 0.001 (0) CaH[14C]O3+ 3.266e-17 2.996e-17 -16.486 -16.523 -0.037 (0) - H[14C]O2[18O]- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) - H[14C]O[18O]O- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) H[14C][18O]O2- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) + H[14C]O[18O]O- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) + H[14C]O2[18O]- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) Ca[14C]O3 1.790e-18 1.793e-18 -17.747 -17.746 0.001 (0) [14C]O[18O] 1.338e-18 1.340e-18 -17.873 -17.873 0.001 (0) [14C]O3-2 9.185e-19 6.434e-19 -18.037 -18.192 -0.155 (0) - CaH[14C]O2[18O]+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) - CaH[14C]O[18O]O+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) - CaH[14C][18O]O2+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) + CaH[14C]O2[18O]+ 6.516e-20 5.978e-20 -19.186 -19.223 -0.037 (0) + CaH[14C][18O]O2+ 6.516e-20 5.978e-20 -19.186 -19.223 -0.037 (0) + CaH[14C]O[18O]O+ 6.516e-20 5.978e-20 -19.186 -19.223 -0.037 (0) Ca[14C]O2[18O] 1.072e-20 1.073e-20 -19.970 -19.969 0.001 (0) - H[14C]O[18O]2- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) H[14C][18O]2O- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) H[14C][18O]O[18O]- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) + H[14C]O[18O]2- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) [14C]O2[18O]-2 5.497e-21 3.851e-21 -20.260 -20.414 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.351e-16 - O[18O] 3.344e-16 3.350e-16 -15.476 -15.475 0.001 (0) - [18O]2 3.336e-19 3.342e-19 -18.477 -18.476 0.001 (0) +[18O](0) 2.373e-16 + O[18O] 2.368e-16 2.372e-16 -15.626 -15.625 0.001 (0) + [18O]2 2.362e-19 2.366e-19 -18.627 -18.626 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 + [13C]H4(g) -123.42 -126.28 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 + [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -16.34 -18.63 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32844,14 +32834,14 @@ O(0) 1.683e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.76 -124.62 -2.86 CH4 + CH4(g) -121.46 -124.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.08 -2.89 O2 - O[18O](g) -12.88 -15.78 -2.89 O[18O] + O2(g) -10.33 -13.23 -2.89 O2 + O[18O](g) -13.03 -15.93 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32915,23 +32905,23 @@ Calcite 7.06e-03 R(18O) 1.99519e-03 -4.9936 permil R(13C) 1.11019e-02 -7.0076 permil - R(14C) 3.15136e-13 26.8 pmc + R(14C) 3.15138e-13 26.8 pmc R(18O) H2O(l) 1.99518e-03 -4.9951 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9951 permil R(13C) CO2(aq) 1.10224e-02 -14.114 permil - R(14C) CO2(aq) 3.10639e-13 26.417 pmc + R(14C) CO2(aq) 3.10641e-13 26.418 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9951 permil R(13C) HCO3- 1.11183e-02 -5.537 permil - R(14C) HCO3- 3.16067e-13 26.879 pmc + R(14C) HCO3- 3.16069e-13 26.879 pmc R(18O) CO3-2 1.99518e-03 -4.9951 permil R(13C) CO3-2 1.11023e-02 -6.9641 permil - R(14C) CO3-2 3.15161e-13 26.802 pmc + R(14C) CO3-2 3.15163e-13 26.802 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11403e-02 -3.5673 permil - R(14C) Calcite 3.17321e-13 26.986 pmc + R(14C) Calcite 3.17323e-13 26.986 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32941,12 +32931,12 @@ Calcite 7.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2721e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7503e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6972e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32966,14 +32956,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.294 Adjusted to redox equilibrium + pe = 11.242 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32988,24 +32978,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.863 -124.862 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.445 -124.445 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33013,81 +33003,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.864e-40 - H2 1.932e-40 1.935e-40 -39.714 -39.713 0.001 (0) -O(0) 2.223e-13 - O2 1.107e-13 1.109e-13 -12.956 -12.955 0.001 (0) - O[18O] 4.417e-16 4.424e-16 -15.355 -15.354 0.001 (0) +H(0) 4.914e-40 + H2 2.457e-40 2.461e-40 -39.610 -39.609 0.001 (0) +O(0) 1.374e-13 + O2 6.844e-14 6.856e-14 -13.165 -13.164 0.001 (0) + O[18O] 2.731e-16 2.736e-16 -15.564 -15.563 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.821 -126.820 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.403 -126.402 0.001 (0) [13C](4) 6.484e-05 H[13C]O3- 5.230e-05 4.785e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.564e-08 4.572e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.110e-08 2.179e-08 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.629e-10 3.635e-10 -9.440 -9.440 0.001 (0) - H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.371 -137.370 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.953 -136.952 0.001 (0) [14C](4) 1.840e-15 H[14C]O3- 1.487e-15 1.360e-15 -14.828 -14.866 -0.039 (0) - [14C]O2 3.093e-16 3.099e-16 -15.510 -15.509 0.001 (0) + [14C]O2 3.094e-16 3.099e-16 -15.510 -15.509 0.001 (0) CaH[14C]O3+ 3.139e-17 2.880e-17 -16.503 -16.541 -0.037 (0) - H[14C]O2[18O]- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) - H[14C]O[18O]O- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) H[14C][18O]O2- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) + H[14C]O[18O]O- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) + H[14C]O2[18O]- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) Ca[14C]O3 1.721e-18 1.724e-18 -17.764 -17.763 0.001 (0) [14C]O[18O] 1.286e-18 1.288e-18 -17.891 -17.890 0.001 (0) [14C]O3-2 8.829e-19 6.185e-19 -18.054 -18.209 -0.155 (0) CaH[14C]O2[18O]+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) - CaH[14C]O[18O]O+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) CaH[14C][18O]O2+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) + CaH[14C]O[18O]O+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) Ca[14C]O2[18O] 1.030e-20 1.032e-20 -19.987 -19.986 0.001 (0) + H[14C][18O]O[18O]- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) H[14C]O[18O]2- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) H[14C][18O]2O- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) - H[14C][18O]O[18O]- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) [14C]O2[18O]-2 5.284e-21 3.702e-21 -20.277 -20.432 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.426e-16 - O[18O] 4.417e-16 4.424e-16 -15.355 -15.354 0.001 (0) - [18O]2 4.406e-19 4.413e-19 -18.356 -18.355 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.737e-16 + O[18O] 2.731e-16 2.736e-16 -15.564 -15.563 0.001 (0) + [18O]2 2.725e-19 2.729e-19 -18.565 -18.564 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 + [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -134.51 -137.37 -2.86 [14C]H4 + [14C]H4(g) -134.09 -136.95 -2.86 [14C]H4 [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.36 -2.29 [18O]2 + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33101,14 +33091,14 @@ O(0) 2.223e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.00 -124.86 -2.86 CH4 + CH4(g) -121.58 -124.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.96 -2.89 O2 - O[18O](g) -12.76 -15.66 -2.89 O[18O] + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33172,23 +33162,23 @@ Calcite 7.56e-03 R(18O) 1.99519e-03 -4.9934 permil R(13C) 1.11042e-02 -6.7983 permil - R(14C) 3.03381e-13 25.8 pmc + R(14C) 3.03383e-13 25.8 pmc R(18O) H2O(l) 1.99518e-03 -4.995 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.995 permil R(13C) CO2(aq) 1.10247e-02 -13.906 permil - R(14C) CO2(aq) 2.99051e-13 25.432 pmc + R(14C) CO2(aq) 2.99053e-13 25.432 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.995 permil R(13C) HCO3- 1.11206e-02 -5.3273 permil - R(14C) HCO3- 3.04277e-13 25.876 pmc + R(14C) HCO3- 3.04279e-13 25.877 pmc R(18O) CO3-2 1.99518e-03 -4.995 permil R(13C) CO3-2 1.11047e-02 -6.7548 permil - R(14C) CO3-2 3.03405e-13 25.802 pmc + R(14C) CO3-2 3.03407e-13 25.802 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11427e-02 -3.3572 permil - R(14C) Calcite 3.05484e-13 25.979 pmc + R(14C) Calcite 3.05486e-13 25.979 pmc --------------------------------Isotope Alphas--------------------------------- @@ -33198,12 +33188,12 @@ Calcite 7.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2775e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6561e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7398e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33223,14 +33213,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.302 Adjusted to redox equilibrium + pe = 11.263 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33245,14 +33235,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.924 -124.924 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.620 -124.619 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -33260,9 +33250,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33270,50 +33260,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.730e-40 - H2 1.865e-40 1.868e-40 -39.729 -39.729 0.001 (0) -O(0) 2.386e-13 - O2 1.188e-13 1.190e-13 -12.925 -12.924 0.001 (0) - O[18O] 4.741e-16 4.749e-16 -15.324 -15.323 0.001 (0) +H(0) 4.445e-40 + H2 2.222e-40 2.226e-40 -39.653 -39.652 0.001 (0) +O(0) 1.679e-13 + O2 8.364e-14 8.378e-14 -13.078 -13.077 0.001 (0) + O[18O] 3.338e-16 3.343e-16 -15.477 -15.476 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.882 -126.881 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.577 -126.576 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.111e-08 2.179e-08 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.449 -137.448 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.144 -137.143 0.001 (0) [14C](4) 1.772e-15 H[14C]O3- 1.431e-15 1.309e-15 -14.844 -14.883 -0.039 (0) [14C]O2 2.978e-16 2.983e-16 -15.526 -15.525 0.001 (0) CaH[14C]O3+ 3.022e-17 2.772e-17 -16.520 -16.557 -0.037 (0) - H[14C]O2[18O]- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) H[14C][18O]O2- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) + H[14C]O2[18O]- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) Ca[14C]O3 1.657e-18 1.660e-18 -17.781 -17.780 0.001 (0) [14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.906 0.001 (0) [14C]O3-2 8.499e-19 5.954e-19 -18.071 -18.225 -0.155 (0) CaH[14C]O2[18O]+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) CaH[14C][18O]O2+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) Ca[14C]O2[18O] 9.917e-21 9.933e-21 -20.004 -20.003 0.001 (0) H[14C]O[18O]2- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0) H[14C][18O]2O- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0) @@ -33322,29 +33312,29 @@ O(0) 2.386e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.750e-16 - O[18O] 4.741e-16 4.749e-16 -15.324 -15.323 0.001 (0) - [18O]2 4.729e-19 4.737e-19 -18.325 -18.324 0.001 (0) +[18O](0) 3.344e-16 + O[18O] 3.338e-16 3.343e-16 -15.477 -15.476 0.001 (0) + [18O]2 3.330e-19 3.335e-19 -18.478 -18.477 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 + [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 + [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -16.03 -18.32 -2.29 [18O]2 + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33358,14 +33348,14 @@ O(0) 2.386e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.06 -124.92 -2.86 CH4 + CH4(g) -121.76 -124.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.03 -12.92 -2.89 O2 - O[18O](g) -12.73 -15.62 -2.89 O[18O] + O2(g) -10.18 -13.08 -2.89 O2 + O[18O](g) -12.88 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33429,23 +33419,23 @@ Calcite 8.06e-03 R(18O) 1.99519e-03 -4.9933 permil R(13C) 1.11064e-02 -6.604 permil - R(14C) 2.92472e-13 24.872 pmc + R(14C) 2.92474e-13 24.873 pmc R(18O) H2O(l) 1.99518e-03 -4.9948 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9948 permil R(13C) CO2(aq) 1.10269e-02 -13.713 permil - R(14C) CO2(aq) 2.88297e-13 24.517 pmc + R(14C) CO2(aq) 2.88299e-13 24.518 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9948 permil R(13C) HCO3- 1.11228e-02 -5.1328 permil - R(14C) HCO3- 2.93335e-13 24.946 pmc + R(14C) HCO3- 2.93337e-13 24.946 pmc R(18O) CO3-2 1.99518e-03 -4.9948 permil R(13C) CO3-2 1.11069e-02 -6.5605 permil - R(14C) CO3-2 2.92494e-13 24.874 pmc + R(14C) CO3-2 2.92496e-13 24.874 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11448e-02 -3.1623 permil - R(14C) Calcite 2.94499e-13 25.045 pmc + R(14C) Calcite 2.94501e-13 25.045 pmc --------------------------------Isotope Alphas--------------------------------- @@ -33455,12 +33445,12 @@ Calcite 8.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6124e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6931e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33480,14 +33470,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.296 Adjusted to redox equilibrium + pe = 11.246 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33502,24 +33492,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.882 -124.881 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.476 -124.476 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33527,23 +33517,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.822e-40 - H2 1.911e-40 1.914e-40 -39.719 -39.718 0.001 (0) -O(0) 2.271e-13 - O2 1.131e-13 1.133e-13 -12.946 -12.946 0.001 (0) - O[18O] 4.514e-16 4.521e-16 -15.345 -15.345 0.001 (0) +H(0) 4.827e-40 + H2 2.414e-40 2.418e-40 -39.617 -39.617 0.001 (0) +O(0) 1.424e-13 + O2 7.092e-14 7.104e-14 -13.149 -13.148 0.001 (0) + O[18O] 2.830e-16 2.835e-16 -15.548 -15.547 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.839 -126.839 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.434 -126.433 0.001 (0) [13C](4) 6.486e-05 H[13C]O3- 5.232e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.566e-08 4.574e-08 -7.340 -7.340 0.001 (0) @@ -33552,56 +33542,56 @@ O(0) 2.271e-13 CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.422 -137.421 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.016 -137.016 0.001 (0) [14C](4) 1.708e-15 H[14C]O3- 1.380e-15 1.262e-15 -14.860 -14.899 -0.039 (0) [14C]O2 2.871e-16 2.876e-16 -15.542 -15.541 0.001 (0) CaH[14C]O3+ 2.914e-17 2.673e-17 -16.536 -16.573 -0.037 (0) - H[14C]O2[18O]- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) - H[14C]O[18O]O- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) H[14C][18O]O2- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) + H[14C]O[18O]O- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) + H[14C]O2[18O]- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) Ca[14C]O3 1.597e-18 1.600e-18 -17.797 -17.796 0.001 (0) [14C]O[18O] 1.194e-18 1.196e-18 -17.923 -17.922 0.001 (0) [14C]O3-2 8.194e-19 5.740e-19 -18.087 -18.241 -0.155 (0) CaH[14C]O2[18O]+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) - CaH[14C]O[18O]O+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) CaH[14C][18O]O2+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) + CaH[14C]O[18O]O+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) Ca[14C]O2[18O] 9.560e-21 9.576e-21 -20.020 -20.019 0.001 (0) - H[14C]O[18O]2- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) - H[14C][18O]2O- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) - H[14C][18O]O[18O]- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) + H[14C][18O]2O- 5.493e-21 5.025e-21 -20.260 -20.299 -0.039 (0) + H[14C][18O]O[18O]- 5.493e-21 5.025e-21 -20.260 -20.299 -0.039 (0) + H[14C]O[18O]2- 5.493e-21 5.025e-21 -20.260 -20.299 -0.039 (0) [14C]O2[18O]-2 4.904e-21 3.436e-21 -20.309 -20.464 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.523e-16 - O[18O] 4.514e-16 4.521e-16 -15.345 -15.345 0.001 (0) - [18O]2 4.503e-19 4.510e-19 -18.346 -18.346 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.836e-16 + O[18O] 2.830e-16 2.835e-16 -15.548 -15.547 0.001 (0) + [18O]2 2.823e-19 2.828e-19 -18.549 -18.549 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 + [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -134.56 -137.42 -2.86 [14C]H4 + [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.35 -2.29 [18O]2 + [18O]2(g) -16.26 -18.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33615,14 +33605,14 @@ O(0) 2.271e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.02 -124.88 -2.86 CH4 + CH4(g) -121.62 -124.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 + H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.05 -12.95 -2.89 O2 - O[18O](g) -12.75 -15.65 -2.89 O[18O] + O2(g) -10.26 -13.15 -2.89 O2 + O[18O](g) -12.96 -15.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33686,23 +33676,23 @@ Calcite 8.56e-03 R(18O) 1.99519e-03 -4.9932 permil R(13C) 1.11084e-02 -6.4232 permil - R(14C) 2.82319e-13 24.009 pmc + R(14C) 2.82321e-13 24.009 pmc R(18O) H2O(l) 1.99518e-03 -4.9947 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9947 permil R(13C) CO2(aq) 1.10289e-02 -13.534 permil - R(14C) CO2(aq) 2.78290e-13 23.666 pmc + R(14C) CO2(aq) 2.78292e-13 23.667 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9947 permil R(13C) HCO3- 1.11248e-02 -4.9517 permil - R(14C) HCO3- 2.83153e-13 24.08 pmc + R(14C) HCO3- 2.83155e-13 24.08 pmc R(18O) CO3-2 1.99518e-03 -4.9947 permil R(13C) CO3-2 1.11089e-02 -6.3797 permil - R(14C) CO3-2 2.82341e-13 24.011 pmc + R(14C) CO3-2 2.82343e-13 24.011 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11469e-02 -2.9809 permil - R(14C) Calcite 2.84276e-13 24.175 pmc + R(14C) Calcite 2.84278e-13 24.176 pmc --------------------------------Isotope Alphas--------------------------------- @@ -33712,12 +33702,12 @@ Calcite 8.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2502e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5609e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6435e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33737,14 +33727,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.304 Adjusted to redox equilibrium + pe = 11.262 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33759,14 +33749,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.943 -124.942 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.609 -124.609 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -33774,9 +33764,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33784,81 +33774,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.690e-40 - H2 1.845e-40 1.848e-40 -39.734 -39.733 0.001 (0) -O(0) 2.438e-13 - O2 1.214e-13 1.216e-13 -12.916 -12.915 0.001 (0) - O[18O] 4.844e-16 4.852e-16 -15.315 -15.314 0.001 (0) +H(0) 4.471e-40 + H2 2.236e-40 2.239e-40 -39.651 -39.650 0.001 (0) +O(0) 1.660e-13 + O2 8.267e-14 8.280e-14 -13.083 -13.082 0.001 (0) + O[18O] 3.299e-16 3.304e-16 -15.482 -15.481 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.901 -126.900 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.567 -126.566 0.001 (0) [13C](4) 6.487e-05 H[13C]O3- 5.233e-05 4.787e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.499 -137.498 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.165 -137.164 0.001 (0) [14C](4) 1.649e-15 H[14C]O3- 1.332e-15 1.218e-15 -14.876 -14.914 -0.039 (0) [14C]O2 2.771e-16 2.776e-16 -15.557 -15.557 0.001 (0) CaH[14C]O3+ 2.812e-17 2.580e-17 -16.551 -16.588 -0.037 (0) - H[14C]O2[18O]- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) H[14C][18O]O2- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) + H[14C]O2[18O]- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) Ca[14C]O3 1.542e-18 1.544e-18 -17.812 -17.811 0.001 (0) [14C]O[18O] 1.152e-18 1.154e-18 -17.938 -17.938 0.001 (0) [14C]O3-2 7.909e-19 5.541e-19 -18.102 -18.256 -0.155 (0) - CaH[14C]O2[18O]+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) - CaH[14C]O[18O]O+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) - CaH[14C][18O]O2+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) + CaH[14C]O2[18O]+ 5.611e-20 5.148e-20 -19.251 -19.288 -0.037 (0) + CaH[14C][18O]O2+ 5.611e-20 5.148e-20 -19.251 -19.288 -0.037 (0) + CaH[14C]O[18O]O+ 5.611e-20 5.148e-20 -19.251 -19.288 -0.037 (0) Ca[14C]O2[18O] 9.229e-21 9.244e-21 -20.035 -20.034 0.001 (0) - H[14C]O[18O]2- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) - H[14C][18O]2O- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) - H[14C][18O]O[18O]- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) + H[14C][18O]O[18O]- 5.302e-21 4.851e-21 -20.276 -20.314 -0.039 (0) + H[14C]O[18O]2- 5.302e-21 4.851e-21 -20.276 -20.314 -0.039 (0) + H[14C][18O]2O- 5.302e-21 4.851e-21 -20.276 -20.314 -0.039 (0) [14C]O2[18O]-2 4.734e-21 3.316e-21 -20.325 -20.479 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.854e-16 - O[18O] 4.844e-16 4.852e-16 -15.315 -15.314 0.001 (0) - [18O]2 4.832e-19 4.840e-19 -18.316 -18.315 0.001 (0) +[18O](0) 3.305e-16 + O[18O] 3.299e-16 3.304e-16 -15.482 -15.481 0.001 (0) + [18O]2 3.291e-19 3.296e-19 -18.483 -18.482 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.04 -126.90 -2.86 [13C]H4 + [13C]H4(g) -123.71 -126.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 + [14C]H4(g) -134.30 -137.16 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -16.02 -18.32 -2.29 [18O]2 + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33872,14 +33862,14 @@ O(0) 2.438e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.08 -124.94 -2.86 CH4 + CH4(g) -121.75 -124.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.02 -12.92 -2.89 O2 - O[18O](g) -12.72 -15.62 -2.89 O[18O] + O2(g) -10.19 -13.08 -2.89 O2 + O[18O](g) -12.89 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33943,23 +33933,23 @@ Calcite 9.06e-03 R(18O) 1.99519e-03 -4.993 permil R(13C) 1.11103e-02 -6.2545 permil - R(14C) 2.72848e-13 23.204 pmc + R(14C) 2.72850e-13 23.204 pmc R(18O) H2O(l) 1.99518e-03 -4.9945 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9945 permil R(13C) CO2(aq) 1.10308e-02 -13.366 permil - R(14C) CO2(aq) 2.68954e-13 22.872 pmc + R(14C) CO2(aq) 2.68956e-13 22.873 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9945 permil R(13C) HCO3- 1.11267e-02 -4.7828 permil - R(14C) HCO3- 2.73654e-13 23.272 pmc + R(14C) HCO3- 2.73656e-13 23.272 pmc R(18O) CO3-2 1.99518e-03 -4.9945 permil R(13C) CO3-2 1.11108e-02 -6.211 permil - R(14C) CO3-2 2.72869e-13 23.205 pmc + R(14C) CO3-2 2.72871e-13 23.206 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11488e-02 -2.8116 permil - R(14C) Calcite 2.74739e-13 23.364 pmc + R(14C) Calcite 2.74741e-13 23.365 pmc --------------------------------Isotope Alphas--------------------------------- @@ -33969,12 +33959,12 @@ Calcite 9.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2348e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2847e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7715e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.648e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33994,14 +33984,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.315 Adjusted to redox equilibrium + pe = 11.270 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34016,24 +34006,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.032 -125.031 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.669 -124.669 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34041,50 +34031,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.506e-40 - H2 1.753e-40 1.756e-40 -39.756 -39.755 0.001 (0) -O(0) 2.699e-13 - O2 1.344e-13 1.346e-13 -12.872 -12.871 0.001 (0) - O[18O] 5.363e-16 5.372e-16 -15.271 -15.270 0.001 (0) +H(0) 4.320e-40 + H2 2.160e-40 2.163e-40 -39.666 -39.665 0.001 (0) +O(0) 1.778e-13 + O2 8.857e-14 8.871e-14 -13.053 -13.052 0.001 (0) + O[18O] 3.534e-16 3.540e-16 -15.452 -15.451 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.989 -126.988 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.627 -126.626 0.001 (0) [13C](4) 6.489e-05 H[13C]O3- 5.234e-05 4.788e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.568e-08 4.575e-08 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.602 -137.601 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.240 -137.239 0.001 (0) [14C](4) 1.593e-15 H[14C]O3- 1.287e-15 1.178e-15 -14.890 -14.929 -0.039 (0) [14C]O2 2.678e-16 2.683e-16 -15.572 -15.571 0.001 (0) CaH[14C]O3+ 2.718e-17 2.493e-17 -16.566 -16.603 -0.037 (0) - H[14C]O2[18O]- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) - H[14C]O[18O]O- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) H[14C][18O]O2- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) + H[14C]O[18O]O- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) + H[14C]O2[18O]- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) Ca[14C]O3 1.490e-18 1.493e-18 -17.827 -17.826 0.001 (0) [14C]O[18O] 1.114e-18 1.116e-18 -17.953 -17.953 0.001 (0) [14C]O3-2 7.644e-19 5.355e-19 -18.117 -18.271 -0.155 (0) CaH[14C]O2[18O]+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) - CaH[14C]O[18O]O+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) CaH[14C][18O]O2+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) + CaH[14C]O[18O]O+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) Ca[14C]O2[18O] 8.919e-21 8.934e-21 -20.050 -20.049 0.001 (0) H[14C]O[18O]2- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0) H[14C][18O]2O- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0) @@ -34093,29 +34083,29 @@ O(0) 2.699e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.374e-16 - O[18O] 5.363e-16 5.372e-16 -15.271 -15.270 0.001 (0) - [18O]2 5.350e-19 5.359e-19 -18.272 -18.271 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.541e-16 + O[18O] 3.534e-16 3.540e-16 -15.452 -15.451 0.001 (0) + [18O]2 3.526e-19 3.532e-19 -18.453 -18.452 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.13 -126.99 -2.86 [13C]H4 + [13C]H4(g) -123.77 -126.63 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] - [18O]2(g) -15.98 -18.27 -2.29 [18O]2 + [18O]2(g) -16.16 -18.45 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34129,14 +34119,14 @@ O(0) 2.699e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.17 -125.03 -2.86 CH4 + CH4(g) -121.81 -124.67 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.51 -39.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.98 -12.87 -2.89 O2 - O[18O](g) -12.68 -15.57 -2.89 O[18O] + O2(g) -10.16 -13.05 -2.89 O2 + O[18O](g) -12.86 -15.75 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34200,23 +34190,23 @@ Calcite 9.56e-03 R(18O) 1.99519e-03 -4.9929 permil R(13C) 1.11120e-02 -6.0968 permil - R(14C) 2.63992e-13 22.45 pmc + R(14C) 2.63994e-13 22.451 pmc R(18O) H2O(l) 1.99519e-03 -4.9944 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99519e-03 -4.9944 permil R(13C) CO2(aq) 1.10325e-02 -13.21 permil - R(14C) CO2(aq) 2.60224e-13 22.13 pmc + R(14C) CO2(aq) 2.60226e-13 22.13 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99519e-03 -4.9944 permil R(13C) HCO3- 1.11285e-02 -4.6248 permil - R(14C) HCO3- 2.64772e-13 22.517 pmc + R(14C) HCO3- 2.64773e-13 22.517 pmc R(18O) CO3-2 1.99519e-03 -4.9944 permil R(13C) CO3-2 1.11125e-02 -6.0532 permil - R(14C) CO3-2 2.64012e-13 22.452 pmc + R(14C) CO3-2 2.64014e-13 22.452 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11505e-02 -2.6533 permil - R(14C) Calcite 2.65822e-13 22.606 pmc + R(14C) Calcite 2.65823e-13 22.606 pmc --------------------------------Isotope Alphas--------------------------------- @@ -34226,12 +34216,12 @@ Calcite 9.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2652e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5683e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7181e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34251,14 +34241,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.316 Adjusted to redox equilibrium + pe = 11.263 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34273,13 +34263,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.042 -125.041 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.614 -124.613 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -34288,9 +34278,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34298,23 +34288,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.486e-40 - H2 1.743e-40 1.746e-40 -39.759 -39.758 0.001 (0) -O(0) 2.731e-13 - O2 1.360e-13 1.362e-13 -12.867 -12.866 0.001 (0) - O[18O] 5.426e-16 5.435e-16 -15.265 -15.265 0.001 (0) +H(0) 4.459e-40 + H2 2.229e-40 2.233e-40 -39.652 -39.651 0.001 (0) +O(0) 1.669e-13 + O2 8.312e-14 8.326e-14 -13.080 -13.080 0.001 (0) + O[18O] 3.317e-16 3.322e-16 -15.479 -15.479 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.999 -126.998 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.571 -126.571 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.100e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-08 4.576e-08 -7.340 -7.340 0.001 (0) @@ -34323,56 +34313,56 @@ O(0) 2.731e-13 CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.626 -137.626 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.199 -137.198 0.001 (0) [14C](4) 1.542e-15 H[14C]O3- 1.245e-15 1.139e-15 -14.905 -14.943 -0.039 (0) [14C]O2 2.591e-16 2.596e-16 -15.586 -15.586 0.001 (0) CaH[14C]O3+ 2.630e-17 2.412e-17 -16.580 -16.618 -0.037 (0) - H[14C]O2[18O]- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) - H[14C]O[18O]O- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) H[14C][18O]O2- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) + H[14C]O[18O]O- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) + H[14C]O2[18O]- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) Ca[14C]O3 1.442e-18 1.444e-18 -17.841 -17.840 0.001 (0) [14C]O[18O] 1.078e-18 1.079e-18 -17.968 -17.967 0.001 (0) [14C]O3-2 7.396e-19 5.181e-19 -18.131 -18.286 -0.155 (0) CaH[14C]O2[18O]+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) - CaH[14C]O[18O]O+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) CaH[14C][18O]O2+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) + CaH[14C]O[18O]O+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) Ca[14C]O2[18O] 8.629e-21 8.644e-21 -20.064 -20.063 0.001 (0) - H[14C]O[18O]2- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) H[14C][18O]2O- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) H[14C][18O]O[18O]- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) + H[14C]O[18O]2- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) [14C]O2[18O]-2 4.427e-21 3.101e-21 -20.354 -20.508 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.437e-16 - O[18O] 5.426e-16 5.435e-16 -15.265 -15.265 0.001 (0) - [18O]2 5.413e-19 5.422e-19 -18.267 -18.266 0.001 (0) +[18O](0) 3.323e-16 + O[18O] 3.317e-16 3.322e-16 -15.479 -15.479 0.001 (0) + [18O]2 3.309e-19 3.314e-19 -18.480 -18.480 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.14 -127.00 -2.86 [13C]H4 + [13C]H4(g) -123.71 -126.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 - [14C]H4(g) -134.77 -137.63 -2.86 [14C]H4 + [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] - [18O]2(g) -15.98 -18.27 -2.29 [18O]2 + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34386,14 +34376,14 @@ O(0) 2.731e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.18 -125.04 -2.86 CH4 + CH4(g) -121.75 -124.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.97 -12.87 -2.89 O2 - O[18O](g) -12.67 -15.57 -2.89 O[18O] + O2(g) -10.19 -13.08 -2.89 O2 + O[18O](g) -12.89 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34457,23 +34447,23 @@ Calcite 1.01e-02 R(18O) 1.99519e-03 -4.9927 permil R(13C) 1.11137e-02 -5.9489 permil - R(14C) 2.55692e-13 21.745 pmc + R(14C) 2.55694e-13 21.745 pmc R(18O) H2O(l) 1.99519e-03 -4.9943 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9943 permil R(13C) CO2(aq) 1.10342e-02 -13.063 permil - R(14C) CO2(aq) 2.52043e-13 21.434 pmc + R(14C) CO2(aq) 2.52045e-13 21.434 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9943 permil R(13C) HCO3- 1.11301e-02 -4.4767 permil - R(14C) HCO3- 2.56448e-13 21.809 pmc + R(14C) HCO3- 2.56449e-13 21.809 pmc R(18O) CO3-2 1.99519e-03 -4.9943 permil R(13C) CO3-2 1.11142e-02 -5.9054 permil - R(14C) CO3-2 2.55712e-13 21.746 pmc + R(14C) CO3-2 2.55714e-13 21.746 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11522e-02 -2.5049 permil - R(14C) Calcite 2.57465e-13 21.895 pmc + R(14C) Calcite 2.57466e-13 21.895 pmc --------------------------------Isotope Alphas--------------------------------- @@ -34483,12 +34473,12 @@ Calcite 1.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2393e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6993e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6444e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34508,14 +34498,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.320 Adjusted to redox equilibrium + pe = 11.281 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34530,24 +34520,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.070 -125.069 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.759 -124.758 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34555,81 +34545,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.430e-40 - H2 1.715e-40 1.718e-40 -39.766 -39.765 0.001 (0) -O(0) 2.821e-13 - O2 1.405e-13 1.407e-13 -12.852 -12.852 0.001 (0) - O[18O] 5.605e-16 5.614e-16 -15.251 -15.251 0.001 (0) +H(0) 4.103e-40 + H2 2.052e-40 2.055e-40 -39.688 -39.687 0.001 (0) +O(0) 1.971e-13 + O2 9.816e-14 9.832e-14 -13.008 -13.007 0.001 (0) + O[18O] 3.917e-16 3.923e-16 -15.407 -15.406 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.027 -127.026 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.716 -126.715 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.235e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.668 -137.668 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.357 -137.356 0.001 (0) [14C](4) 1.493e-15 H[14C]O3- 1.206e-15 1.104e-15 -14.919 -14.957 -0.039 (0) [14C]O2 2.510e-16 2.514e-16 -15.600 -15.600 0.001 (0) CaH[14C]O3+ 2.547e-17 2.337e-17 -16.594 -16.631 -0.037 (0) - H[14C]O2[18O]- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) - H[14C]O[18O]O- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) H[14C][18O]O2- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) + H[14C]O[18O]O- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) + H[14C]O2[18O]- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) Ca[14C]O3 1.396e-18 1.399e-18 -17.855 -17.854 0.001 (0) [14C]O[18O] 1.044e-18 1.045e-18 -17.981 -17.981 0.001 (0) [14C]O3-2 7.163e-19 5.018e-19 -18.145 -18.299 -0.155 (0) CaH[14C]O2[18O]+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) - CaH[14C]O[18O]O+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) CaH[14C][18O]O2+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) + CaH[14C]O[18O]O+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) Ca[14C]O2[18O] 8.358e-21 8.372e-21 -20.078 -20.077 0.001 (0) + H[14C][18O]O[18O]- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) H[14C]O[18O]2- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) H[14C][18O]2O- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) - H[14C][18O]O[18O]- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) [14C]O2[18O]-2 4.288e-21 3.004e-21 -20.368 -20.522 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.616e-16 - O[18O] 5.605e-16 5.614e-16 -15.251 -15.251 0.001 (0) - [18O]2 5.592e-19 5.601e-19 -18.252 -18.252 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.925e-16 + O[18O] 3.917e-16 3.923e-16 -15.407 -15.406 0.001 (0) + [18O]2 3.908e-19 3.914e-19 -18.408 -18.407 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.17 -127.03 -2.86 [13C]H4 + [13C]H4(g) -123.86 -126.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 + [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.12 -18.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34643,14 +34633,14 @@ O(0) 2.821e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -121.90 -124.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.54 -39.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.11 -13.01 -2.89 O2 + O[18O](g) -12.82 -15.71 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34714,23 +34704,23 @@ Calcite 1.06e-02 R(18O) 1.99519e-03 -4.9926 permil R(13C) 1.11152e-02 -5.8101 permil - R(14C) 2.47899e-13 21.082 pmc + R(14C) 2.47901e-13 21.082 pmc R(18O) H2O(l) 1.99519e-03 -4.9941 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9941 permil R(13C) CO2(aq) 1.10357e-02 -12.925 permil - R(14C) CO2(aq) 2.44361e-13 20.781 pmc + R(14C) CO2(aq) 2.44362e-13 20.781 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9941 permil R(13C) HCO3- 1.11317e-02 -4.3377 permil - R(14C) HCO3- 2.48631e-13 21.144 pmc + R(14C) HCO3- 2.48633e-13 21.144 pmc R(18O) CO3-2 1.99519e-03 -4.9941 permil R(13C) CO3-2 1.11157e-02 -5.7665 permil - R(14C) CO3-2 2.47918e-13 21.083 pmc + R(14C) CO3-2 2.47920e-13 21.084 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11538e-02 -2.3656 permil - R(14C) Calcite 2.49617e-13 21.228 pmc + R(14C) Calcite 2.49619e-13 21.228 pmc --------------------------------Isotope Alphas--------------------------------- @@ -34740,12 +34730,12 @@ Calcite 1.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2756e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7283e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6046e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34765,14 +34755,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.317 Adjusted to redox equilibrium + pe = 11.273 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34787,14 +34777,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.051 -125.051 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.699 -124.698 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -34802,9 +34792,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34812,50 +34802,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.467e-40 - H2 1.733e-40 1.736e-40 -39.761 -39.760 0.001 (0) -O(0) 2.761e-13 - O2 1.375e-13 1.377e-13 -12.862 -12.861 0.001 (0) - O[18O] 5.487e-16 5.496e-16 -15.261 -15.260 0.001 (0) +H(0) 4.246e-40 + H2 2.123e-40 2.126e-40 -39.673 -39.672 0.001 (0) +O(0) 1.841e-13 + O2 9.167e-14 9.182e-14 -13.038 -13.037 0.001 (0) + O[18O] 3.658e-16 3.664e-16 -15.437 -15.436 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.009 -127.008 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.656 -126.656 0.001 (0) [13C](4) 6.491e-05 H[13C]O3- 5.236e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.570e-08 4.577e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.114e-08 2.181e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.663 -137.663 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.311 -137.310 0.001 (0) [14C](4) 1.448e-15 H[14C]O3- 1.169e-15 1.070e-15 -14.932 -14.971 -0.039 (0) [14C]O2 2.433e-16 2.437e-16 -15.614 -15.613 0.001 (0) CaH[14C]O3+ 2.470e-17 2.265e-17 -16.607 -16.645 -0.037 (0) - H[14C]O2[18O]- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) - H[14C]O[18O]O- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) H[14C][18O]O2- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) + H[14C]O[18O]O- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) + H[14C]O2[18O]- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) Ca[14C]O3 1.354e-18 1.356e-18 -17.868 -17.868 0.001 (0) [14C]O[18O] 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0) [14C]O3-2 6.945e-19 4.865e-19 -18.158 -18.313 -0.155 (0) CaH[14C]O2[18O]+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) - CaH[14C]O[18O]O+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) CaH[14C][18O]O2+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) + CaH[14C]O[18O]O+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) Ca[14C]O2[18O] 8.103e-21 8.117e-21 -20.091 -20.091 0.001 (0) H[14C]O[18O]2- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0) H[14C][18O]2O- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0) @@ -34864,29 +34854,29 @@ O(0) 2.761e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.498e-16 - O[18O] 5.487e-16 5.496e-16 -15.261 -15.260 0.001 (0) - [18O]2 5.473e-19 5.482e-19 -18.262 -18.261 0.001 (0) +[18O](0) 3.665e-16 + O[18O] 3.658e-16 3.664e-16 -15.437 -15.436 0.001 (0) + [18O]2 3.649e-19 3.655e-19 -18.438 -18.437 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.15 -127.01 -2.86 [13C]H4 + [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -134.80 -137.66 -2.86 [14C]H4 + [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] - [18O]2(g) -15.97 -18.26 -2.29 [18O]2 + [18O]2(g) -16.15 -18.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34900,14 +34890,14 @@ O(0) 2.761e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.19 -125.05 -2.86 CH4 + CH4(g) -121.84 -124.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.52 -39.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.97 -12.86 -2.89 O2 - O[18O](g) -12.67 -15.56 -2.89 O[18O] + O2(g) -10.14 -13.04 -2.89 O2 + O[18O](g) -12.84 -15.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34971,23 +34961,23 @@ Calcite 1.11e-02 R(18O) 1.99519e-03 -4.9925 permil R(13C) 1.11167e-02 -5.6794 permil - R(14C) 2.40566e-13 20.458 pmc + R(14C) 2.40568e-13 20.458 pmc R(18O) H2O(l) 1.99519e-03 -4.994 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.994 permil R(13C) CO2(aq) 1.10371e-02 -12.795 permil - R(14C) CO2(aq) 2.37133e-13 20.166 pmc + R(14C) CO2(aq) 2.37135e-13 20.166 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.994 permil R(13C) HCO3- 1.11332e-02 -4.2068 permil - R(14C) HCO3- 2.41277e-13 20.519 pmc + R(14C) HCO3- 2.41279e-13 20.519 pmc R(18O) CO3-2 1.99519e-03 -4.994 permil R(13C) CO3-2 1.11172e-02 -5.6359 permil - R(14C) CO3-2 2.40585e-13 20.46 pmc + R(14C) CO3-2 2.40587e-13 20.46 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11552e-02 -2.2345 permil - R(14C) Calcite 2.42234e-13 20.6 pmc + R(14C) Calcite 2.42235e-13 20.6 pmc --------------------------------Isotope Alphas--------------------------------- @@ -34997,12 +34987,12 @@ Calcite 1.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.226e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2758e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6491e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5935e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35022,14 +35012,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.320 Adjusted to redox equilibrium + pe = 11.273 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35044,24 +35034,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.074 -125.073 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.700 -124.699 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35069,23 +35059,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.422e-40 - H2 1.711e-40 1.714e-40 -39.767 -39.766 0.001 (0) -O(0) 2.834e-13 - O2 1.411e-13 1.414e-13 -12.850 -12.850 0.001 (0) - O[18O] 5.631e-16 5.641e-16 -15.249 -15.249 0.001 (0) +H(0) 4.245e-40 + H2 2.122e-40 2.126e-40 -39.673 -39.672 0.001 (0) +O(0) 1.842e-13 + O2 9.173e-14 9.188e-14 -13.038 -13.037 0.001 (0) + O[18O] 3.660e-16 3.666e-16 -15.436 -15.436 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.031 -127.030 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.657 -126.656 0.001 (0) [13C](4) 6.492e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.570e-08 4.578e-08 -7.340 -7.339 0.001 (0) @@ -35094,56 +35084,56 @@ O(0) 2.834e-13 CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.699 -137.698 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.325 -137.324 0.001 (0) [14C](4) 1.405e-15 H[14C]O3- 1.135e-15 1.038e-15 -14.945 -14.984 -0.039 (0) [14C]O2 2.361e-16 2.365e-16 -15.627 -15.626 0.001 (0) - CaH[14C]O3+ 2.396e-17 2.198e-17 -16.620 -16.658 -0.037 (0) - H[14C]O2[18O]- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) - H[14C]O[18O]O- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + CaH[14C]O3+ 2.397e-17 2.198e-17 -16.620 -16.658 -0.037 (0) H[14C][18O]O2- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + H[14C]O[18O]O- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + H[14C]O2[18O]- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) Ca[14C]O3 1.314e-18 1.316e-18 -17.881 -17.881 0.001 (0) [14C]O[18O] 9.820e-19 9.836e-19 -18.008 -18.007 0.001 (0) [14C]O3-2 6.739e-19 4.721e-19 -18.171 -18.326 -0.155 (0) CaH[14C]O2[18O]+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) - CaH[14C]O[18O]O+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) CaH[14C][18O]O2+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) + CaH[14C]O[18O]O+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) Ca[14C]O2[18O] 7.864e-21 7.877e-21 -20.104 -20.104 0.001 (0) - H[14C]O[18O]2- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) H[14C][18O]2O- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) H[14C][18O]O[18O]- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) + H[14C]O[18O]2- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) [14C]O2[18O]-2 4.034e-21 2.826e-21 -20.394 -20.549 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.643e-16 - O[18O] 5.631e-16 5.641e-16 -15.249 -15.249 0.001 (0) - [18O]2 5.618e-19 5.627e-19 -18.250 -18.250 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.667e-16 + O[18O] 3.660e-16 3.666e-16 -15.436 -15.436 0.001 (0) + [18O]2 3.651e-19 3.657e-19 -18.438 -18.437 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.17 -127.03 -2.86 [13C]H4 + [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.84 -137.70 -2.86 [14C]H4 + [14C]H4(g) -134.46 -137.32 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.15 -18.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35157,14 +35147,14 @@ O(0) 2.834e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -121.84 -124.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.52 -39.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.14 -13.04 -2.89 O2 + O[18O](g) -12.84 -15.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35228,23 +35218,23 @@ Calcite 1.16e-02 R(18O) 1.99519e-03 -4.9923 permil R(13C) 1.11181e-02 -5.5563 permil - R(14C) 2.33655e-13 19.871 pmc + R(14C) 2.33657e-13 19.871 pmc R(18O) H2O(l) 1.99519e-03 -4.9939 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9939 permil R(13C) CO2(aq) 1.10385e-02 -12.673 permil - R(14C) CO2(aq) 2.30320e-13 19.587 pmc + R(14C) CO2(aq) 2.30322e-13 19.587 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9939 permil R(13C) HCO3- 1.11345e-02 -4.0835 permil - R(14C) HCO3- 2.34345e-13 19.929 pmc + R(14C) HCO3- 2.34347e-13 19.929 pmc R(18O) CO3-2 1.99519e-03 -4.9939 permil R(13C) CO3-2 1.11186e-02 -5.5127 permil - R(14C) CO3-2 2.33673e-13 19.872 pmc + R(14C) CO3-2 2.33675e-13 19.872 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11566e-02 -2.1109 permil - R(14C) Calcite 2.35275e-13 20.008 pmc + R(14C) Calcite 2.35276e-13 20.008 pmc --------------------------------Isotope Alphas--------------------------------- @@ -35254,12 +35244,12 @@ Calcite 1.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2243e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2419e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6718e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6163e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35279,14 +35269,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.321 Adjusted to redox equilibrium + pe = 11.262 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35301,14 +35291,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.082 -125.081 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.606 -124.606 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -35316,9 +35306,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35326,81 +35316,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.407e-40 - H2 1.703e-40 1.706e-40 -39.769 -39.768 0.001 (0) -O(0) 2.860e-13 - O2 1.424e-13 1.426e-13 -12.846 -12.846 0.001 (0) - O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) +H(0) 4.479e-40 + H2 2.239e-40 2.243e-40 -39.650 -39.649 0.001 (0) +O(0) 1.654e-13 + O2 8.238e-14 8.251e-14 -13.084 -13.083 0.001 (0) + O[18O] 3.287e-16 3.293e-16 -15.483 -15.482 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.039 -127.038 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.563 -126.563 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.571e-08 4.579e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.719 -137.719 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.244 -137.243 0.001 (0) [14C](4) 1.365e-15 H[14C]O3- 1.102e-15 1.008e-15 -14.958 -14.996 -0.039 (0) [14C]O2 2.294e-16 2.297e-16 -15.639 -15.639 0.001 (0) CaH[14C]O3+ 2.328e-17 2.135e-17 -16.633 -16.671 -0.037 (0) - H[14C]O2[18O]- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) - H[14C]O[18O]O- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) H[14C][18O]O2- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) + H[14C]O[18O]O- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) + H[14C]O2[18O]- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) Ca[14C]O3 1.276e-18 1.278e-18 -17.894 -17.893 0.001 (0) - [14C]O[18O] 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) + [14C]O[18O] 9.538e-19 9.553e-19 -18.021 -18.020 0.001 (0) [14C]O3-2 6.546e-19 4.586e-19 -18.184 -18.339 -0.155 (0) CaH[14C]O2[18O]+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) - CaH[14C]O[18O]O+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) CaH[14C][18O]O2+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) + CaH[14C]O[18O]O+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) Ca[14C]O2[18O] 7.638e-21 7.650e-21 -20.117 -20.116 0.001 (0) + H[14C][18O]O[18O]- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) H[14C]O[18O]2- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) H[14C][18O]2O- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) - H[14C][18O]O[18O]- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) [14C]O2[18O]-2 3.918e-21 2.745e-21 -20.407 -20.561 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.694e-16 - O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) - [18O]2 5.669e-19 5.678e-19 -18.247 -18.246 0.001 (0) +[18O](0) 3.294e-16 + O[18O] 3.287e-16 3.293e-16 -15.483 -15.482 0.001 (0) + [18O]2 3.279e-19 3.285e-19 -18.484 -18.484 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.18 -127.04 -2.86 [13C]H4 + [13C]H4(g) -123.70 -126.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -134.86 -137.72 -2.86 [14C]H4 + [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35414,14 +35404,14 @@ O(0) 2.860e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.22 -125.08 -2.86 CH4 + CH4(g) -121.75 -124.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.95 -12.85 -2.89 O2 - O[18O](g) -12.65 -15.55 -2.89 O[18O] + O2(g) -10.19 -13.08 -2.89 O2 + O[18O](g) -12.89 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35485,23 +35475,23 @@ Calcite 1.21e-02 R(18O) 1.99519e-03 -4.9922 permil R(13C) 1.11194e-02 -5.44 permil - R(14C) 2.27130e-13 19.316 pmc + R(14C) 2.27132e-13 19.316 pmc R(18O) H2O(l) 1.99519e-03 -4.9937 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9937 permil R(13C) CO2(aq) 1.10398e-02 -12.558 permil - R(14C) CO2(aq) 2.23888e-13 19.04 pmc + R(14C) CO2(aq) 2.23890e-13 19.04 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9937 permil R(13C) HCO3- 1.11358e-02 -3.967 permil - R(14C) HCO3- 2.27801e-13 19.373 pmc + R(14C) HCO3- 2.27802e-13 19.373 pmc R(18O) CO3-2 1.99519e-03 -4.9937 permil R(13C) CO3-2 1.11199e-02 -5.3964 permil - R(14C) CO3-2 2.27148e-13 19.317 pmc + R(14C) CO3-2 2.27149e-13 19.317 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11579e-02 -1.9942 permil - R(14C) Calcite 2.28704e-13 19.45 pmc + R(14C) Calcite 2.28706e-13 19.45 pmc --------------------------------Isotope Alphas--------------------------------- @@ -35511,12 +35501,12 @@ Calcite 1.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2723e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6643e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6119e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35536,14 +35526,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.317 Adjusted to redox equilibrium + pe = 11.260 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35558,24 +35548,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.049 -125.049 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.589 -124.588 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35583,50 +35573,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.471e-40 - H2 1.735e-40 1.738e-40 -39.761 -39.760 0.001 (0) -O(0) 2.755e-13 - O2 1.372e-13 1.374e-13 -12.863 -12.862 0.001 (0) - O[18O] 5.474e-16 5.483e-16 -15.262 -15.261 0.001 (0) +H(0) 4.525e-40 + H2 2.262e-40 2.266e-40 -39.645 -39.645 0.001 (0) +O(0) 1.621e-13 + O2 8.072e-14 8.085e-14 -13.093 -13.092 0.001 (0) + O[18O] 3.221e-16 3.226e-16 -15.492 -15.491 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.006 -127.006 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.546 -126.545 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.792e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.579e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.699 -137.699 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.239 -137.238 0.001 (0) [14C](4) 1.326e-15 H[14C]O3- 1.071e-15 9.803e-16 -14.970 -15.009 -0.039 (0) [14C]O2 2.230e-16 2.233e-16 -15.652 -15.651 0.001 (0) CaH[14C]O3+ 2.263e-17 2.076e-17 -16.645 -16.683 -0.037 (0) - H[14C]O2[18O]- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) - H[14C]O[18O]O- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) H[14C][18O]O2- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) + H[14C]O[18O]O- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) + H[14C]O2[18O]- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) Ca[14C]O3 1.240e-18 1.242e-18 -17.906 -17.906 0.001 (0) [14C]O[18O] 9.271e-19 9.286e-19 -18.033 -18.032 0.001 (0) [14C]O3-2 6.363e-19 4.458e-19 -18.196 -18.351 -0.155 (0) CaH[14C]O2[18O]+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) - CaH[14C]O[18O]O+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) CaH[14C][18O]O2+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) + CaH[14C]O[18O]O+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) Ca[14C]O2[18O] 7.424e-21 7.437e-21 -20.129 -20.129 0.001 (0) H[14C]O[18O]2- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0) H[14C][18O]2O- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0) @@ -35635,29 +35625,29 @@ O(0) 2.755e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.485e-16 - O[18O] 5.474e-16 5.483e-16 -15.262 -15.261 0.001 (0) - [18O]2 5.461e-19 5.470e-19 -18.263 -18.262 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.228e-16 + O[18O] 3.221e-16 3.226e-16 -15.492 -15.491 0.001 (0) + [18O]2 3.213e-19 3.219e-19 -18.493 -18.492 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.15 -127.01 -2.86 [13C]H4 + [13C]H4(g) -123.69 -126.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -134.84 -137.70 -2.86 [14C]H4 + [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] - [18O]2(g) -15.97 -18.26 -2.29 [18O]2 + [18O]2(g) -16.20 -18.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35671,14 +35661,14 @@ O(0) 2.755e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.19 -125.05 -2.86 CH4 + CH4(g) -121.73 -124.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.49 -39.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.97 -12.86 -2.89 O2 - O[18O](g) -12.67 -15.56 -2.89 O[18O] + O2(g) -10.20 -13.09 -2.89 O2 + O[18O](g) -12.90 -15.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35742,23 +35732,23 @@ Calcite 1.26e-02 R(18O) 1.99519e-03 -4.9921 permil R(13C) 1.11206e-02 -5.3301 permil - R(14C) 2.20960e-13 18.791 pmc + R(14C) 2.20961e-13 18.791 pmc R(18O) H2O(l) 1.99519e-03 -4.9936 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9936 permil R(13C) CO2(aq) 1.10410e-02 -12.448 permil - R(14C) CO2(aq) 2.17806e-13 18.523 pmc + R(14C) CO2(aq) 2.17807e-13 18.523 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9936 permil R(13C) HCO3- 1.11371e-02 -3.8569 permil - R(14C) HCO3- 2.21612e-13 18.846 pmc + R(14C) HCO3- 2.21614e-13 18.846 pmc R(18O) CO3-2 1.99519e-03 -4.9936 permil R(13C) CO3-2 1.11211e-02 -5.2865 permil - R(14C) CO3-2 2.20977e-13 18.792 pmc + R(14C) CO3-2 2.20978e-13 18.792 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11591e-02 -1.8839 permil - R(14C) Calcite 2.22491e-13 18.921 pmc + R(14C) Calcite 2.22492e-13 18.921 pmc --------------------------------Isotope Alphas--------------------------------- @@ -35768,12 +35758,12 @@ Calcite 1.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2486e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6257e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7769e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35793,14 +35783,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.301 Adjusted to redox equilibrium + pe = 11.258 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35815,13 +35805,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.919 -124.918 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.573 -124.572 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -35830,9 +35820,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35840,23 +35830,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.742e-40 - H2 1.871e-40 1.874e-40 -39.728 -39.727 0.001 (0) -O(0) 2.370e-13 - O2 1.180e-13 1.182e-13 -12.928 -12.927 0.001 (0) - O[18O] 4.710e-16 4.718e-16 -15.327 -15.326 0.001 (0) +H(0) 4.565e-40 + H2 2.283e-40 2.286e-40 -39.642 -39.641 0.001 (0) +O(0) 1.592e-13 + O2 7.929e-14 7.942e-14 -13.101 -13.100 0.001 (0) + O[18O] 3.164e-16 3.169e-16 -15.500 -15.499 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.876 -126.875 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.530 -126.529 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0) @@ -35865,56 +35855,56 @@ O(0) 2.370e-13 CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.581 -137.580 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.235 -137.234 0.001 (0) [14C](4) 1.290e-15 H[14C]O3- 1.042e-15 9.536e-16 -14.982 -15.021 -0.039 (0) [14C]O2 2.169e-16 2.173e-16 -15.664 -15.663 0.001 (0) CaH[14C]O3+ 2.201e-17 2.019e-17 -16.657 -16.695 -0.037 (0) - H[14C]O2[18O]- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) - H[14C]O[18O]O- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) H[14C][18O]O2- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) + H[14C]O[18O]O- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) + H[14C]O2[18O]- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) Ca[14C]O3 1.207e-18 1.209e-18 -17.918 -17.918 0.001 (0) [14C]O[18O] 9.019e-19 9.034e-19 -18.045 -18.044 0.001 (0) [14C]O3-2 6.190e-19 4.336e-19 -18.208 -18.363 -0.155 (0) CaH[14C]O2[18O]+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) - CaH[14C]O[18O]O+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) CaH[14C][18O]O2+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) + CaH[14C]O[18O]O+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) Ca[14C]O2[18O] 7.223e-21 7.235e-21 -20.141 -20.141 0.001 (0) - H[14C]O[18O]2- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) H[14C][18O]2O- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) H[14C][18O]O[18O]- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) + H[14C]O[18O]2- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) [14C]O2[18O]-2 3.705e-21 2.596e-21 -20.431 -20.586 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.719e-16 - O[18O] 4.710e-16 4.718e-16 -15.327 -15.326 0.001 (0) - [18O]2 4.699e-19 4.706e-19 -18.328 -18.327 0.001 (0) +[18O](0) 3.170e-16 + O[18O] 3.164e-16 3.169e-16 -15.500 -15.499 0.001 (0) + [18O]2 3.156e-19 3.162e-19 -18.501 -18.500 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 + [13C]H4(g) -123.67 -126.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -134.72 -137.58 -2.86 [14C]H4 + [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] - [18O]2(g) -16.04 -18.33 -2.29 [18O]2 + [18O]2(g) -16.21 -18.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35928,14 +35918,14 @@ O(0) 2.370e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.06 -124.92 -2.86 CH4 + CH4(g) -121.71 -124.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -36.49 -39.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.03 -12.93 -2.89 O2 - O[18O](g) -12.73 -15.63 -2.89 O[18O] + O2(g) -10.21 -13.10 -2.89 O2 + O[18O](g) -12.91 -15.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35999,23 +35989,23 @@ Calcite 1.31e-02 R(18O) 1.99519e-03 -4.9919 permil R(13C) 1.11218e-02 -5.2259 permil - R(14C) 2.15115e-13 18.294 pmc + R(14C) 2.15117e-13 18.294 pmc R(18O) H2O(l) 1.99519e-03 -4.9934 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9934 permil R(13C) CO2(aq) 1.10422e-02 -12.345 permil - R(14C) CO2(aq) 2.12045e-13 18.033 pmc + R(14C) CO2(aq) 2.12047e-13 18.033 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9934 permil R(13C) HCO3- 1.11382e-02 -3.7526 permil - R(14C) HCO3- 2.15751e-13 18.348 pmc + R(14C) HCO3- 2.15752e-13 18.348 pmc R(18O) CO3-2 1.99519e-03 -4.9934 permil R(13C) CO3-2 1.11223e-02 -5.1823 permil - R(14C) CO3-2 2.15132e-13 18.295 pmc + R(14C) CO3-2 2.15133e-13 18.295 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11603e-02 -1.7794 permil - R(14C) Calcite 2.16606e-13 18.421 pmc + R(14C) Calcite 2.16608e-13 18.421 pmc --------------------------------Isotope Alphas--------------------------------- @@ -36025,12 +36015,12 @@ Calcite 1.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2766e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2947e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7346e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6793e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36050,14 +36040,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.300 Adjusted to redox equilibrium + pe = 11.228 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36072,24 +36062,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.910 -124.909 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.336 -124.335 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36097,81 +36087,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.760e-40 - H2 1.880e-40 1.883e-40 -39.726 -39.725 0.001 (0) -O(0) 2.347e-13 - O2 1.169e-13 1.171e-13 -12.932 -12.932 0.001 (0) - O[18O] 4.663e-16 4.671e-16 -15.331 -15.331 0.001 (0) +H(0) 5.233e-40 + H2 2.617e-40 2.621e-40 -39.582 -39.582 0.001 (0) +O(0) 1.212e-13 + O2 6.035e-14 6.044e-14 -13.219 -13.219 0.001 (0) + O[18O] 2.408e-16 2.412e-16 -15.618 -15.618 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.867 -126.866 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.293 -126.292 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.584 -137.583 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.010 -137.009 0.001 (0) [14C](4) 1.256e-15 H[14C]O3- 1.015e-15 9.284e-16 -14.994 -15.032 -0.039 (0) [14C]O2 2.112e-16 2.115e-16 -15.675 -15.675 0.001 (0) CaH[14C]O3+ 2.143e-17 1.966e-17 -16.669 -16.706 -0.037 (0) - H[14C]O2[18O]- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) - H[14C]O[18O]O- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) H[14C][18O]O2- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) + H[14C]O[18O]O- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) + H[14C]O2[18O]- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) Ca[14C]O3 1.175e-18 1.177e-18 -17.930 -17.929 0.001 (0) [14C]O[18O] 8.781e-19 8.795e-19 -18.056 -18.056 0.001 (0) [14C]O3-2 6.026e-19 4.222e-19 -18.220 -18.375 -0.155 (0) CaH[14C]O2[18O]+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) - CaH[14C]O[18O]O+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) CaH[14C][18O]O2+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) + CaH[14C]O[18O]O+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) Ca[14C]O2[18O] 7.032e-21 7.043e-21 -20.153 -20.152 0.001 (0) + H[14C][18O]O[18O]- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) H[14C]O[18O]2- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) H[14C][18O]2O- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) - H[14C][18O]O[18O]- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) [14C]O2[18O]-2 3.607e-21 2.527e-21 -20.443 -20.597 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.673e-16 - O[18O] 4.663e-16 4.671e-16 -15.331 -15.331 0.001 (0) - [18O]2 4.652e-19 4.660e-19 -18.332 -18.332 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.413e-16 + O[18O] 2.408e-16 2.412e-16 -15.618 -15.618 0.001 (0) + [18O]2 2.402e-19 2.406e-19 -18.619 -18.619 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.01 -126.87 -2.86 [13C]H4 + [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -134.72 -137.58 -2.86 [14C]H4 + [14C]H4(g) -134.15 -137.01 -2.86 [14C]H4 [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -16.04 -18.33 -2.29 [18O]2 + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36185,14 +36175,14 @@ O(0) 2.347e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.05 -124.91 -2.86 CH4 + CH4(g) -121.48 -124.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.04 -12.93 -2.89 O2 - O[18O](g) -12.74 -15.63 -2.89 O[18O] + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36247,7 +36237,7 @@ Calcite 1.36e-02 Ca[13C][18O]3(s) 1.29e-12 4.76e-14 9.49e-11 Ca[14C]O3(s) 2.81e-15 3.21e-17 2.07e-13 Ca[14C]O2[18O](s) 1.73e-17 1.98e-19 1.28e-15 - Ca[14C]O[18O]2(s) 3.55e-20 4.05e-22 2.62e-18 + Ca[14C]O[18O]2(s) 3.55e-20 4.06e-22 2.62e-18 Ca[14C][18O]3(s) 2.43e-23 2.77e-25 1.79e-21 --------------------------------Isotope Ratios--------------------------------- @@ -36256,23 +36246,23 @@ Calcite 1.36e-02 R(18O) 1.99519e-03 -4.9918 permil R(13C) 1.11229e-02 -5.1271 permil - R(14C) 2.09572e-13 17.822 pmc + R(14C) 2.09574e-13 17.823 pmc R(18O) H2O(l) 1.99519e-03 -4.9933 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9933 permil R(13C) CO2(aq) 1.10433e-02 -12.247 permil - R(14C) CO2(aq) 2.06581e-13 17.568 pmc + R(14C) CO2(aq) 2.06583e-13 17.568 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9933 permil R(13C) HCO3- 1.11394e-02 -3.6537 permil - R(14C) HCO3- 2.10191e-13 17.875 pmc + R(14C) HCO3- 2.10193e-13 17.875 pmc R(18O) CO3-2 1.99519e-03 -4.9933 permil R(13C) CO3-2 1.11234e-02 -5.0835 permil - R(14C) CO3-2 2.09588e-13 17.824 pmc + R(14C) CO3-2 2.09590e-13 17.824 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11614e-02 -1.6802 permil - R(14C) Calcite 2.11025e-13 17.946 pmc + R(14C) Calcite 2.11026e-13 17.946 pmc --------------------------------Isotope Alphas--------------------------------- @@ -36282,12 +36272,12 @@ Calcite 1.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2258e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6772e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7569e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36307,14 +36297,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.291 Adjusted to redox equilibrium + pe = 11.203 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36329,14 +36319,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.840 -124.839 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.132 -124.131 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -36344,9 +36334,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36354,51 +36344,51 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.916e-40 - H2 1.958e-40 1.961e-40 -39.708 -39.708 0.001 (0) -O(0) 2.164e-13 - O2 1.078e-13 1.080e-13 -12.967 -12.967 0.001 (0) - O[18O] 4.301e-16 4.308e-16 -15.366 -15.366 0.001 (0) +H(0) 5.886e-40 + H2 2.943e-40 2.948e-40 -39.531 -39.530 0.001 (0) +O(0) 9.578e-14 + O2 4.770e-14 4.778e-14 -13.321 -13.321 0.001 (0) + O[18O] 1.903e-16 1.907e-16 -15.720 -15.720 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.797 -126.796 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.089 -126.088 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.240e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.525 -137.524 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.817 -136.816 0.001 (0) [14C](4) 1.224e-15 H[14C]O3- 9.887e-16 9.045e-16 -15.005 -15.044 -0.039 (0) [14C]O2 2.057e-16 2.061e-16 -15.687 -15.686 0.001 (0) CaH[14C]O3+ 2.088e-17 1.915e-17 -16.680 -16.718 -0.037 (0) - H[14C]O2[18O]- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) - H[14C]O[18O]O- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) H[14C][18O]O2- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) - Ca[14C]O3 1.144e-18 1.146e-18 -17.941 -17.941 0.001 (0) - [14C]O[18O] 8.554e-19 8.568e-19 -18.068 -18.067 0.001 (0) + H[14C]O[18O]O- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) + H[14C]O2[18O]- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) + Ca[14C]O3 1.145e-18 1.146e-18 -17.941 -17.941 0.001 (0) + [14C]O[18O] 8.554e-19 8.569e-19 -18.068 -18.067 0.001 (0) [14C]O3-2 5.871e-19 4.113e-19 -18.231 -18.386 -0.155 (0) CaH[14C]O2[18O]+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) - CaH[14C]O[18O]O+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) CaH[14C][18O]O2+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) - Ca[14C]O2[18O] 6.850e-21 6.862e-21 -20.164 -20.164 0.001 (0) + CaH[14C]O[18O]O+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) + Ca[14C]O2[18O] 6.851e-21 6.862e-21 -20.164 -20.164 0.001 (0) H[14C]O[18O]2- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) H[14C][18O]2O- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) H[14C][18O]O[18O]- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) @@ -36406,29 +36396,29 @@ O(0) 2.164e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.310e-16 - O[18O] 4.301e-16 4.308e-16 -15.366 -15.366 0.001 (0) - [18O]2 4.291e-19 4.298e-19 -18.367 -18.367 0.001 (0) +[18O](0) 1.907e-16 + O[18O] 1.903e-16 1.907e-16 -15.720 -15.720 0.001 (0) + [18O]2 1.899e-19 1.902e-19 -18.722 -18.721 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.94 -126.80 -2.86 [13C]H4 + [13C]H4(g) -123.23 -126.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -134.66 -137.52 -2.86 [14C]H4 + [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] - [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -16.43 -18.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36442,14 +36432,14 @@ O(0) 2.164e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.98 -124.84 -2.86 CH4 + CH4(g) -121.27 -124.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.07 -12.97 -2.89 O2 - O[18O](g) -12.77 -15.67 -2.89 O[18O] + O2(g) -10.43 -13.32 -2.89 O2 + O[18O](g) -13.13 -16.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36513,23 +36503,23 @@ Calcite 1.41e-02 R(18O) 1.99519e-03 -4.9916 permil R(13C) 1.11239e-02 -5.0333 permil - R(14C) 2.04308e-13 17.375 pmc + R(14C) 2.04309e-13 17.375 pmc R(18O) H2O(l) 1.99519e-03 -4.9932 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9932 permil R(13C) CO2(aq) 1.10443e-02 -12.154 permil - R(14C) CO2(aq) 2.01392e-13 17.127 pmc + R(14C) CO2(aq) 2.01393e-13 17.127 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9932 permil R(13C) HCO3- 1.11404e-02 -3.5597 permil - R(14C) HCO3- 2.04911e-13 17.426 pmc + R(14C) HCO3- 2.04913e-13 17.426 pmc R(18O) CO3-2 1.99519e-03 -4.9932 permil R(13C) CO3-2 1.11244e-02 -4.9897 permil - R(14C) CO3-2 2.04324e-13 17.376 pmc + R(14C) CO3-2 2.04325e-13 17.376 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11625e-02 -1.5861 permil - R(14C) Calcite 2.05724e-13 17.495 pmc + R(14C) Calcite 2.05725e-13 17.495 pmc --------------------------------Isotope Alphas--------------------------------- @@ -36539,12 +36529,12 @@ Calcite 1.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2704e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.717e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7297e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36564,14 +36554,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.294 Adjusted to redox equilibrium + pe = 11.201 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36586,24 +36576,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.862 -124.861 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.119 -124.119 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36611,23 +36601,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.866e-40 - H2 1.933e-40 1.936e-40 -39.714 -39.713 0.001 (0) -O(0) 2.220e-13 - O2 1.106e-13 1.108e-13 -12.956 -12.956 0.001 (0) - O[18O] 4.412e-16 4.419e-16 -15.355 -15.355 0.001 (0) +H(0) 5.928e-40 + H2 2.964e-40 2.969e-40 -39.528 -39.527 0.001 (0) +O(0) 9.442e-14 + O2 4.702e-14 4.710e-14 -13.328 -13.327 0.001 (0) + O[18O] 1.876e-16 1.879e-16 -15.727 -15.726 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.819 -126.818 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.076 -126.075 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.573e-08 4.581e-08 -7.340 -7.339 0.001 (0) @@ -36636,56 +36626,56 @@ O(0) 2.220e-13 CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.558 -137.557 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.815 -136.815 0.001 (0) [14C](4) 1.193e-15 H[14C]O3- 9.638e-16 8.818e-16 -15.016 -15.055 -0.039 (0) [14C]O2 2.006e-16 2.009e-16 -15.698 -15.697 0.001 (0) CaH[14C]O3+ 2.035e-17 1.867e-17 -16.691 -16.729 -0.037 (0) - H[14C]O2[18O]- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) - H[14C]O[18O]O- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) H[14C][18O]O2- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) + H[14C]O[18O]O- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) + H[14C]O2[18O]- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) Ca[14C]O3 1.116e-18 1.118e-18 -17.952 -17.952 0.001 (0) [14C]O[18O] 8.340e-19 8.353e-19 -18.079 -18.078 0.001 (0) [14C]O3-2 5.724e-19 4.010e-19 -18.242 -18.397 -0.155 (0) CaH[14C]O2[18O]+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) - CaH[14C]O[18O]O+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) CaH[14C][18O]O2+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) + CaH[14C]O[18O]O+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) Ca[14C]O2[18O] 6.678e-21 6.689e-21 -20.175 -20.175 0.001 (0) - H[14C]O[18O]2- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) H[14C][18O]2O- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) H[14C][18O]O[18O]- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) + H[14C]O[18O]2- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) [14C]O2[18O]-2 3.426e-21 2.400e-21 -20.465 -20.620 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.421e-16 - O[18O] 4.412e-16 4.419e-16 -15.355 -15.355 0.001 (0) - [18O]2 4.402e-19 4.409e-19 -18.356 -18.356 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.880e-16 + O[18O] 1.876e-16 1.879e-16 -15.727 -15.726 0.001 (0) + [18O]2 1.872e-19 1.875e-19 -18.728 -18.727 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 + [13C]H4(g) -123.22 -126.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -16.07 -18.36 -2.29 [18O]2 + [18O]2(g) -16.44 -18.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36699,14 +36689,14 @@ O(0) 2.220e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.00 -124.86 -2.86 CH4 + CH4(g) -121.26 -124.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.96 -2.89 O2 - O[18O](g) -12.76 -15.66 -2.89 O[18O] + O2(g) -10.43 -13.33 -2.89 O2 + O[18O](g) -13.13 -16.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36770,23 +36760,23 @@ Calcite 1.46e-02 R(18O) 1.99519e-03 -4.9915 permil R(13C) 1.11249e-02 -4.944 permil - R(14C) 1.99301e-13 16.949 pmc + R(14C) 1.99303e-13 16.949 pmc R(18O) H2O(l) 1.99519e-03 -4.993 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.993 permil R(13C) CO2(aq) 1.10453e-02 -12.065 permil - R(14C) CO2(aq) 1.96457e-13 16.707 pmc + R(14C) CO2(aq) 1.96458e-13 16.707 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.993 permil R(13C) HCO3- 1.11414e-02 -3.4703 permil - R(14C) HCO3- 1.99890e-13 16.999 pmc + R(14C) HCO3- 1.99891e-13 16.999 pmc R(18O) CO3-2 1.99519e-03 -4.993 permil R(13C) CO3-2 1.11254e-02 -4.9004 permil - R(14C) CO3-2 1.99317e-13 16.95 pmc + R(14C) CO3-2 1.99318e-13 16.95 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11635e-02 -1.4965 permil - R(14C) Calcite 2.00683e-13 17.066 pmc + R(14C) Calcite 2.00684e-13 17.067 pmc --------------------------------Isotope Alphas--------------------------------- @@ -36796,12 +36786,12 @@ Calcite 1.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.3027e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7444e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6891e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36821,14 +36811,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.291 Adjusted to redox equilibrium + pe = 11.140 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36843,14 +36833,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.843 -124.842 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.634 -123.633 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -36858,9 +36848,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36868,81 +36858,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.909e-40 - H2 1.954e-40 1.958e-40 -39.709 -39.708 0.001 (0) -O(0) 2.172e-13 - O2 1.082e-13 1.083e-13 -12.966 -12.965 0.001 (0) - O[18O] 4.316e-16 4.323e-16 -15.365 -15.364 0.001 (0) +H(0) 7.840e-40 + H2 3.920e-40 3.926e-40 -39.407 -39.406 0.001 (0) +O(0) 5.399e-14 + O2 2.689e-14 2.693e-14 -13.570 -13.570 0.001 (0) + O[18O] 1.073e-16 1.075e-16 -15.969 -15.969 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.800 -126.799 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.591 -125.590 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.550 -137.549 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.340 -136.340 0.001 (0) [14C](4) 1.164e-15 H[14C]O3- 9.402e-16 8.602e-16 -15.027 -15.065 -0.039 (0) [14C]O2 1.956e-16 1.960e-16 -15.709 -15.708 0.001 (0) CaH[14C]O3+ 1.985e-17 1.821e-17 -16.702 -16.740 -0.037 (0) - H[14C]O2[18O]- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) - H[14C]O[18O]O- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) H[14C][18O]O2- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) + H[14C]O[18O]O- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) + H[14C]O2[18O]- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) Ca[14C]O3 1.088e-18 1.090e-18 -17.963 -17.962 0.001 (0) [14C]O[18O] 8.135e-19 8.149e-19 -18.090 -18.089 0.001 (0) [14C]O3-2 5.583e-19 3.911e-19 -18.253 -18.408 -0.155 (0) CaH[14C]O2[18O]+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) - CaH[14C]O[18O]O+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) CaH[14C][18O]O2+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) + CaH[14C]O[18O]O+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) Ca[14C]O2[18O] 6.515e-21 6.525e-21 -20.186 -20.185 0.001 (0) + H[14C][18O]O[18O]- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) H[14C]O[18O]2- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) H[14C][18O]2O- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) - H[14C][18O]O[18O]- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) [14C]O2[18O]-2 3.342e-21 2.341e-21 -20.476 -20.631 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.324e-16 - O[18O] 4.316e-16 4.323e-16 -15.365 -15.364 0.001 (0) - [18O]2 4.305e-19 4.312e-19 -18.366 -18.365 0.001 (0) +[18O](0) 1.075e-16 + O[18O] 1.073e-16 1.075e-16 -15.969 -15.969 0.001 (0) + [18O]2 1.070e-19 1.072e-19 -18.971 -18.970 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.94 -126.80 -2.86 [13C]H4 + [13C]H4(g) -122.73 -125.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 - [14C]H4(g) -134.69 -137.55 -2.86 [14C]H4 + [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] - [18O]2(g) -16.07 -18.37 -2.29 [18O]2 + [18O]2(g) -16.68 -18.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36956,14 +36946,14 @@ O(0) 2.172e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.98 -124.84 -2.86 CH4 + CH4(g) -120.77 -123.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.26 -39.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.07 -12.97 -2.89 O2 - O[18O](g) -12.77 -15.67 -2.89 O[18O] + O2(g) -10.68 -13.57 -2.89 O2 + O[18O](g) -13.38 -16.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37027,23 +37017,23 @@ Calcite 1.51e-02 R(18O) 1.99519e-03 -4.9914 permil R(13C) 1.11259e-02 -4.8591 permil - R(14C) 1.94534e-13 16.544 pmc + R(14C) 1.94536e-13 16.544 pmc R(18O) H2O(l) 1.99519e-03 -4.9929 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9929 permil R(13C) CO2(aq) 1.10463e-02 -11.981 permil - R(14C) CO2(aq) 1.91758e-13 16.307 pmc + R(14C) CO2(aq) 1.91759e-13 16.308 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9929 permil R(13C) HCO3- 1.11424e-02 -3.3852 permil - R(14C) HCO3- 1.95109e-13 16.592 pmc + R(14C) HCO3- 1.95110e-13 16.593 pmc R(18O) CO3-2 1.99519e-03 -4.9929 permil R(13C) CO3-2 1.11264e-02 -4.8155 permil - R(14C) CO3-2 1.94549e-13 16.545 pmc + R(14C) CO3-2 1.94551e-13 16.545 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11644e-02 -1.4113 permil - R(14C) Calcite 1.95883e-13 16.658 pmc + R(14C) Calcite 1.95884e-13 16.658 pmc --------------------------------Isotope Alphas--------------------------------- @@ -37053,12 +37043,12 @@ Calcite 1.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.75e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.833e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37078,14 +37068,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.297 Adjusted to redox equilibrium + pe = 11.161 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37100,24 +37090,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.887 -124.886 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.799 -123.798 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37125,50 +37115,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.810e-40 - H2 1.905e-40 1.908e-40 -39.720 -39.719 0.001 (0) -O(0) 2.285e-13 - O2 1.138e-13 1.140e-13 -12.944 -12.943 0.001 (0) - O[18O] 4.542e-16 4.549e-16 -15.343 -15.342 0.001 (0) +H(0) 7.129e-40 + H2 3.565e-40 3.570e-40 -39.448 -39.447 0.001 (0) +O(0) 6.529e-14 + O2 3.251e-14 3.257e-14 -13.488 -13.487 0.001 (0) + O[18O] 1.297e-16 1.300e-16 -15.887 -15.886 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.844 -126.843 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.756 -125.755 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-08 4.582e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.604 -137.604 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.516 -136.515 0.001 (0) [14C](4) 1.136e-15 H[14C]O3- 9.177e-16 8.396e-16 -15.037 -15.076 -0.039 (0) [14C]O2 1.910e-16 1.913e-16 -15.719 -15.718 0.001 (0) CaH[14C]O3+ 1.938e-17 1.778e-17 -16.713 -16.750 -0.037 (0) - H[14C]O2[18O]- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) - H[14C]O[18O]O- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) H[14C][18O]O2- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) + H[14C]O[18O]O- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) + H[14C]O2[18O]- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) Ca[14C]O3 1.062e-18 1.064e-18 -17.974 -17.973 0.001 (0) [14C]O[18O] 7.941e-19 7.954e-19 -18.100 -18.099 0.001 (0) [14C]O3-2 5.450e-19 3.818e-19 -18.264 -18.418 -0.155 (0) - CaH[14C]O2[18O]+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) - CaH[14C]O[18O]O+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) - CaH[14C][18O]O2+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + CaH[14C]O2[18O]+ 3.867e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + CaH[14C][18O]O2+ 3.867e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + CaH[14C]O[18O]O+ 3.867e-20 3.547e-20 -19.413 -19.450 -0.037 (0) Ca[14C]O2[18O] 6.359e-21 6.369e-21 -20.197 -20.196 0.001 (0) H[14C]O[18O]2- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0) H[14C][18O]2O- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0) @@ -37177,29 +37167,29 @@ O(0) 2.285e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.551e-16 - O[18O] 4.542e-16 4.549e-16 -15.343 -15.342 0.001 (0) - [18O]2 4.531e-19 4.538e-19 -18.344 -18.343 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.300e-16 + O[18O] 1.297e-16 1.300e-16 -15.887 -15.886 0.001 (0) + [18O]2 1.294e-19 1.296e-19 -18.888 -18.887 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 + [13C]H4(g) -122.89 -125.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 - [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]H4(g) -133.66 -136.52 -2.86 [14C]H4 [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] - [18O]2(g) -16.05 -18.34 -2.29 [18O]2 + [18O]2(g) -16.60 -18.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37213,14 +37203,14 @@ O(0) 2.285e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.03 -124.89 -2.86 CH4 + CH4(g) -120.94 -123.80 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.05 -12.94 -2.89 O2 - O[18O](g) -12.75 -15.64 -2.89 O[18O] + O2(g) -10.59 -13.49 -2.89 O2 + O[18O](g) -13.29 -16.19 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37284,23 +37274,23 @@ Calcite 1.56e-02 R(18O) 1.99519e-03 -4.9912 permil R(13C) 1.11268e-02 -4.7781 permil - R(14C) 1.89990e-13 16.157 pmc + R(14C) 1.89991e-13 16.157 pmc R(18O) H2O(l) 1.99519e-03 -4.9927 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9927 permil R(13C) CO2(aq) 1.10472e-02 -11.9 permil - R(14C) CO2(aq) 1.87278e-13 15.927 pmc + R(14C) CO2(aq) 1.87280e-13 15.927 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9927 permil R(13C) HCO3- 1.11433e-02 -3.3041 permil - R(14C) HCO3- 1.90551e-13 16.205 pmc + R(14C) HCO3- 1.90552e-13 16.205 pmc R(18O) CO3-2 1.99519e-03 -4.9927 permil R(13C) CO3-2 1.11273e-02 -4.7344 permil - R(14C) CO3-2 1.90005e-13 16.158 pmc + R(14C) CO3-2 1.90006e-13 16.159 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11653e-02 -1.33 permil - R(14C) Calcite 1.91307e-13 16.269 pmc + R(14C) Calcite 1.91308e-13 16.269 pmc --------------------------------Isotope Alphas--------------------------------- @@ -37310,12 +37300,12 @@ Calcite 1.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2743e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2605e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6824e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.562e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37335,14 +37325,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.290 Adjusted to redox equilibrium + pe = 11.162 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37357,13 +37347,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.834 -124.833 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.810 -123.810 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -37372,9 +37362,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37382,23 +37372,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.929e-40 - H2 1.965e-40 1.968e-40 -39.707 -39.706 0.001 (0) -O(0) 2.149e-13 - O2 1.070e-13 1.072e-13 -12.970 -12.970 0.001 (0) - O[18O] 4.272e-16 4.279e-16 -15.369 -15.369 0.001 (0) +H(0) 7.082e-40 + H2 3.541e-40 3.547e-40 -39.451 -39.450 0.001 (0) +O(0) 6.616e-14 + O2 3.295e-14 3.300e-14 -13.482 -13.481 0.001 (0) + O[18O] 1.315e-16 1.317e-16 -15.881 -15.880 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.791 -126.790 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.767 -125.766 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) @@ -37407,56 +37397,56 @@ O(0) 2.149e-13 CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.561 -137.561 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.538 -136.537 0.001 (0) [14C](4) 1.110e-15 H[14C]O3- 8.963e-16 8.200e-16 -15.048 -15.086 -0.039 (0) [14C]O2 1.865e-16 1.868e-16 -15.729 -15.729 0.001 (0) CaH[14C]O3+ 1.893e-17 1.736e-17 -16.723 -16.760 -0.037 (0) - H[14C]O2[18O]- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) - H[14C]O[18O]O- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) H[14C][18O]O2- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) + H[14C]O[18O]O- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) + H[14C]O2[18O]- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) Ca[14C]O3 1.038e-18 1.039e-18 -17.984 -17.983 0.001 (0) [14C]O[18O] 7.755e-19 7.768e-19 -18.110 -18.110 0.001 (0) - [14C]O3-2 5.322e-19 3.729e-19 -18.274 -18.428 -0.155 (0) + [14C]O3-2 5.323e-19 3.729e-19 -18.274 -18.428 -0.155 (0) CaH[14C]O2[18O]+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) - CaH[14C]O[18O]O+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) CaH[14C][18O]O2+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) + CaH[14C]O[18O]O+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) Ca[14C]O2[18O] 6.210e-21 6.221e-21 -20.207 -20.206 0.001 (0) - H[14C]O[18O]2- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) H[14C][18O]2O- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) H[14C][18O]O[18O]- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) + H[14C]O[18O]2- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) [14C]O2[18O]-2 3.186e-21 2.232e-21 -20.497 -20.651 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.280e-16 - O[18O] 4.272e-16 4.279e-16 -15.369 -15.369 0.001 (0) - [18O]2 4.261e-19 4.268e-19 -18.370 -18.370 0.001 (0) +[18O](0) 1.317e-16 + O[18O] 1.315e-16 1.317e-16 -15.881 -15.880 0.001 (0) + [18O]2 1.312e-19 1.314e-19 -18.882 -18.881 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]H4(g) -133.68 -136.54 -2.86 [14C]H4 [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] - [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37470,14 +37460,14 @@ O(0) 2.149e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.97 -124.83 -2.86 CH4 + CH4(g) -120.95 -123.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] + O2(g) -10.59 -13.48 -2.89 O2 + O[18O](g) -13.29 -16.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37541,23 +37531,23 @@ Calcite 1.61e-02 R(18O) 1.99519e-03 -4.9911 permil R(13C) 1.11276e-02 -4.7007 permil - R(14C) 1.85653e-13 15.788 pmc + R(14C) 1.85654e-13 15.788 pmc R(18O) H2O(l) 1.99519e-03 -4.9926 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9926 permil R(13C) CO2(aq) 1.10480e-02 -11.824 permil - R(14C) CO2(aq) 1.83003e-13 15.563 pmc + R(14C) CO2(aq) 1.83005e-13 15.563 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9926 permil R(13C) HCO3- 1.11441e-02 -3.2267 permil - R(14C) HCO3- 1.86202e-13 15.835 pmc + R(14C) HCO3- 1.86203e-13 15.835 pmc R(18O) CO3-2 1.99519e-03 -4.9926 permil R(13C) CO3-2 1.11281e-02 -4.6571 permil - R(14C) CO3-2 1.85667e-13 15.79 pmc + R(14C) CO3-2 1.85669e-13 15.79 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11662e-02 -1.2524 permil - R(14C) Calcite 1.86940e-13 15.898 pmc + R(14C) Calcite 1.86941e-13 15.898 pmc --------------------------------Isotope Alphas--------------------------------- @@ -37567,12 +37557,12 @@ Calcite 1.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2686e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.72e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6639e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37592,14 +37582,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.295 Adjusted to redox equilibrium + pe = 11.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37614,24 +37604,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.871 -124.871 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.003 -124.003 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37639,81 +37629,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.845e-40 - H2 1.922e-40 1.926e-40 -39.716 -39.715 0.001 (0) -O(0) 2.245e-13 - O2 1.118e-13 1.120e-13 -12.952 -12.951 0.001 (0) - O[18O] 4.461e-16 4.468e-16 -15.351 -15.350 0.001 (0) +H(0) 6.338e-40 + H2 3.169e-40 3.174e-40 -39.499 -39.498 0.001 (0) +O(0) 8.262e-14 + O2 4.114e-14 4.121e-14 -13.386 -13.385 0.001 (0) + O[18O] 1.642e-16 1.645e-16 -15.785 -15.784 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.828 -126.827 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.960 -125.959 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.609 -137.608 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.741 -136.740 0.001 (0) [14C](4) 1.084e-15 H[14C]O3- 8.758e-16 8.013e-16 -15.058 -15.096 -0.039 (0) [14C]O2 1.822e-16 1.825e-16 -15.739 -15.739 0.001 (0) CaH[14C]O3+ 1.849e-17 1.697e-17 -16.733 -16.770 -0.037 (0) - H[14C]O2[18O]- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) - H[14C]O[18O]O- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) H[14C][18O]O2- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) + H[14C]O[18O]O- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) + H[14C]O2[18O]- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) Ca[14C]O3 1.014e-18 1.016e-18 -17.994 -17.993 0.001 (0) [14C]O[18O] 7.578e-19 7.591e-19 -18.120 -18.120 0.001 (0) [14C]O3-2 5.201e-19 3.644e-19 -18.284 -18.438 -0.155 (0) CaH[14C]O2[18O]+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) - CaH[14C]O[18O]O+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) CaH[14C][18O]O2+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) + CaH[14C]O[18O]O+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) Ca[14C]O2[18O] 6.069e-21 6.079e-21 -20.217 -20.216 0.001 (0) + H[14C][18O]O[18O]- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) H[14C]O[18O]2- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) H[14C][18O]2O- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) - H[14C][18O]O[18O]- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) [14C]O2[18O]-2 3.113e-21 2.181e-21 -20.507 -20.661 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.469e-16 - O[18O] 4.461e-16 4.468e-16 -15.351 -15.350 0.001 (0) - [18O]2 4.450e-19 4.457e-19 -18.352 -18.351 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.645e-16 + O[18O] 1.642e-16 1.645e-16 -15.785 -15.784 0.001 (0) + [18O]2 1.638e-19 1.641e-19 -18.786 -18.785 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.97 -126.83 -2.86 [13C]H4 + [13C]H4(g) -123.10 -125.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.75 -137.61 -2.86 [14C]H4 + [14C]H4(g) -133.88 -136.74 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.35 -2.29 [18O]2 + [18O]2(g) -16.49 -18.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37727,14 +37717,14 @@ O(0) 2.245e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.01 -124.87 -2.86 CH4 + CH4(g) -121.14 -124.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 + H2(g) -36.35 -39.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.95 -2.89 O2 - O[18O](g) -12.76 -15.65 -2.89 O[18O] + O2(g) -10.49 -13.38 -2.89 O2 + O[18O](g) -13.19 -16.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37798,23 +37788,23 @@ Calcite 1.66e-02 R(18O) 1.99519e-03 -4.9909 permil R(13C) 1.11285e-02 -4.6269 permil - R(14C) 1.81510e-13 15.436 pmc + R(14C) 1.81511e-13 15.436 pmc R(18O) H2O(l) 1.99519e-03 -4.9925 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9925 permil R(13C) CO2(aq) 1.10488e-02 -11.75 permil - R(14C) CO2(aq) 1.78919e-13 15.216 pmc + R(14C) CO2(aq) 1.78920e-13 15.216 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9925 permil R(13C) HCO3- 1.11450e-02 -3.1527 permil - R(14C) HCO3- 1.82046e-13 15.482 pmc + R(14C) HCO3- 1.82047e-13 15.482 pmc R(18O) CO3-2 1.99519e-03 -4.9925 permil R(13C) CO3-2 1.11290e-02 -4.5833 permil - R(14C) CO3-2 1.81524e-13 15.437 pmc + R(14C) CO3-2 1.81525e-13 15.437 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11670e-02 -1.1783 permil - R(14C) Calcite 1.82768e-13 15.543 pmc + R(14C) Calcite 1.82769e-13 15.543 pmc --------------------------------Isotope Alphas--------------------------------- @@ -37824,12 +37814,12 @@ Calcite 1.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7805e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8633e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37849,14 +37839,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.313 Adjusted to redox equilibrium + pe = 11.229 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37871,14 +37861,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.015 -125.014 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.347 -124.347 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -37886,9 +37876,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37896,50 +37886,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.541e-40 - H2 1.770e-40 1.773e-40 -39.752 -39.751 0.001 (0) -O(0) 2.647e-13 - O2 1.318e-13 1.320e-13 -12.880 -12.879 0.001 (0) - O[18O] 5.260e-16 5.268e-16 -15.279 -15.278 0.001 (0) +H(0) 5.199e-40 + H2 2.599e-40 2.604e-40 -39.585 -39.584 0.001 (0) +O(0) 1.228e-13 + O2 6.114e-14 6.124e-14 -13.214 -13.213 0.001 (0) + O[18O] 2.440e-16 2.444e-16 -15.613 -15.612 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.971 -126.971 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.304 -126.303 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.583e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.762 -137.761 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.095 -137.094 0.001 (0) [14C](4) 1.060e-15 H[14C]O3- 8.563e-16 7.834e-16 -15.067 -15.106 -0.039 (0) [14C]O2 1.782e-16 1.785e-16 -15.749 -15.748 0.001 (0) CaH[14C]O3+ 1.808e-17 1.659e-17 -16.743 -16.780 -0.037 (0) - H[14C]O2[18O]- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) - H[14C]O[18O]O- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) H[14C][18O]O2- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) + H[14C]O[18O]O- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) + H[14C]O2[18O]- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) Ca[14C]O3 9.912e-19 9.929e-19 -18.004 -18.003 0.001 (0) [14C]O[18O] 7.409e-19 7.421e-19 -18.130 -18.130 0.001 (0) [14C]O3-2 5.085e-19 3.562e-19 -18.294 -18.448 -0.155 (0) CaH[14C]O2[18O]+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) - CaH[14C]O[18O]O+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) CaH[14C][18O]O2+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) + CaH[14C]O[18O]O+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) Ca[14C]O2[18O] 5.933e-21 5.943e-21 -20.227 -20.226 0.001 (0) H[14C]O[18O]2- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0) H[14C][18O]2O- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0) @@ -37948,29 +37938,29 @@ O(0) 2.647e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.270e-16 - O[18O] 5.260e-16 5.268e-16 -15.279 -15.278 0.001 (0) - [18O]2 5.247e-19 5.256e-19 -18.280 -18.279 0.001 (0) +[18O](0) 2.445e-16 + O[18O] 2.440e-16 2.444e-16 -15.613 -15.612 0.001 (0) + [18O]2 2.434e-19 2.438e-19 -18.614 -18.613 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.11 -126.97 -2.86 [13C]H4 + [13C]H4(g) -123.44 -126.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -134.90 -137.76 -2.86 [14C]H4 + [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] - [18O]2(g) -15.99 -18.28 -2.29 [18O]2 + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37984,14 +37974,14 @@ O(0) 2.647e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.15 -125.01 -2.86 CH4 + CH4(g) -121.49 -124.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.60 -39.75 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.99 -12.88 -2.89 O2 - O[18O](g) -12.69 -15.58 -2.89 O[18O] + O2(g) -10.32 -13.21 -2.89 O2 + O[18O](g) -13.02 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38055,23 +38045,23 @@ Calcite 1.71e-02 R(18O) 1.99519e-03 -4.9908 permil R(13C) 1.11293e-02 -4.5562 permil - R(14C) 1.77548e-13 15.099 pmc + R(14C) 1.77549e-13 15.099 pmc R(18O) H2O(l) 1.99519e-03 -4.9923 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9923 permil R(13C) CO2(aq) 1.10496e-02 -11.68 permil - R(14C) CO2(aq) 1.75013e-13 14.884 pmc + R(14C) CO2(aq) 1.75015e-13 14.884 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9923 permil R(13C) HCO3- 1.11457e-02 -3.0819 permil - R(14C) HCO3- 1.78072e-13 15.144 pmc + R(14C) HCO3- 1.78073e-13 15.144 pmc R(18O) CO3-2 1.99519e-03 -4.9923 permil R(13C) CO3-2 1.11297e-02 -4.5126 permil - R(14C) CO3-2 1.77561e-13 15.1 pmc + R(14C) CO3-2 1.77562e-13 15.1 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11678e-02 -1.1074 permil - R(14C) Calcite 1.78778e-13 15.204 pmc + R(14C) Calcite 1.78779e-13 15.204 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38081,12 +38071,12 @@ Calcite 1.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2495e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8121e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8223e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38106,14 +38096,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.322 Adjusted to redox equilibrium + pe = 11.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38128,24 +38118,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.091 -125.090 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.460 -124.459 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38153,23 +38143,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.389e-40 - H2 1.695e-40 1.697e-40 -39.771 -39.770 0.001 (0) -O(0) 2.889e-13 - O2 1.439e-13 1.441e-13 -12.842 -12.841 0.001 (0) - O[18O] 5.741e-16 5.750e-16 -15.241 -15.240 0.001 (0) +H(0) 4.873e-40 + H2 2.436e-40 2.440e-40 -39.613 -39.613 0.001 (0) +O(0) 1.397e-13 + O2 6.959e-14 6.971e-14 -13.157 -13.157 0.001 (0) + O[18O] 2.777e-16 2.782e-16 -15.556 -15.556 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.047 -127.047 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.417 -126.416 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0) @@ -38178,56 +38168,56 @@ O(0) 2.889e-13 CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.848 -137.847 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.217 -137.216 0.001 (0) [14C](4) 1.037e-15 H[14C]O3- 8.376e-16 7.663e-16 -15.077 -15.116 -0.039 (0) [14C]O2 1.743e-16 1.746e-16 -15.759 -15.758 0.001 (0) CaH[14C]O3+ 1.769e-17 1.622e-17 -16.752 -16.790 -0.037 (0) - H[14C]O2[18O]- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) - H[14C]O[18O]O- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) H[14C][18O]O2- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) + H[14C]O[18O]O- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) + H[14C]O2[18O]- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) Ca[14C]O3 9.696e-19 9.712e-19 -18.013 -18.013 0.001 (0) [14C]O[18O] 7.247e-19 7.259e-19 -18.140 -18.139 0.001 (0) [14C]O3-2 4.974e-19 3.484e-19 -18.303 -18.458 -0.155 (0) CaH[14C]O2[18O]+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) - CaH[14C]O[18O]O+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) CaH[14C][18O]O2+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) + CaH[14C]O[18O]O+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) Ca[14C]O2[18O] 5.804e-21 5.813e-21 -20.236 -20.236 0.001 (0) - H[14C]O[18O]2- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) H[14C][18O]2O- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) H[14C][18O]O[18O]- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) + H[14C]O[18O]2- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) [14C]O2[18O]-2 2.977e-21 2.086e-21 -20.526 -20.681 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.752e-16 - O[18O] 5.741e-16 5.750e-16 -15.241 -15.240 0.001 (0) - [18O]2 5.727e-19 5.736e-19 -18.242 -18.241 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.783e-16 + O[18O] 2.777e-16 2.782e-16 -15.556 -15.556 0.001 (0) + [18O]2 2.770e-19 2.775e-19 -18.557 -18.557 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.19 -127.05 -2.86 [13C]H4 + [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -134.99 -137.85 -2.86 [14C]H4 + [14C]H4(g) -134.36 -137.22 -2.86 [14C]H4 [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] - [18O]2(g) -15.95 -18.24 -2.29 [18O]2 + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38241,14 +38231,14 @@ O(0) 2.889e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.23 -125.09 -2.86 CH4 + CH4(g) -121.60 -124.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.95 -12.84 -2.89 O2 - O[18O](g) -12.65 -15.54 -2.89 O[18O] + O2(g) -10.26 -13.16 -2.89 O2 + O[18O](g) -12.96 -15.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38312,23 +38302,23 @@ Calcite 1.76e-02 R(18O) 1.99519e-03 -4.9907 permil R(13C) 1.11300e-02 -4.4886 permil - R(14C) 1.73754e-13 14.776 pmc + R(14C) 1.73756e-13 14.777 pmc R(18O) H2O(l) 1.99519e-03 -4.9922 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9922 permil R(13C) CO2(aq) 1.10504e-02 -11.613 permil - R(14C) CO2(aq) 1.71275e-13 14.566 pmc + R(14C) CO2(aq) 1.71276e-13 14.566 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9922 permil R(13C) HCO3- 1.11465e-02 -3.0142 permil - R(14C) HCO3- 1.74268e-13 14.82 pmc + R(14C) HCO3- 1.74269e-13 14.82 pmc R(18O) CO3-2 1.99519e-03 -4.9922 permil R(13C) CO3-2 1.11305e-02 -4.445 permil - R(14C) CO3-2 1.73768e-13 14.778 pmc + R(14C) CO3-2 1.73769e-13 14.778 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11686e-02 -1.0395 permil - R(14C) Calcite 1.74959e-13 14.879 pmc + R(14C) Calcite 1.74960e-13 14.879 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38338,12 +38328,12 @@ Calcite 1.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2727e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6998e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.575e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38363,14 +38353,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.319 Adjusted to redox equilibrium + pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38385,14 +38375,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.066 -125.066 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.360 -124.359 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -38400,9 +38390,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38410,81 +38400,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.437e-40 - H2 1.718e-40 1.721e-40 -39.765 -39.764 0.001 (0) -O(0) 2.809e-13 - O2 1.399e-13 1.401e-13 -12.854 -12.853 0.001 (0) - O[18O] 5.582e-16 5.592e-16 -15.253 -15.252 0.001 (0) +H(0) 5.161e-40 + H2 2.580e-40 2.585e-40 -39.588 -39.588 0.001 (0) +O(0) 1.246e-13 + O2 6.205e-14 6.215e-14 -13.207 -13.207 0.001 (0) + O[18O] 2.476e-16 2.480e-16 -15.606 -15.606 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.023 -127.022 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.317 -126.316 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.833 -137.832 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.126 -137.126 0.001 (0) [14C](4) 1.015e-15 H[14C]O3- 8.197e-16 7.499e-16 -15.086 -15.125 -0.039 (0) [14C]O2 1.706e-16 1.708e-16 -15.768 -15.767 0.001 (0) CaH[14C]O3+ 1.731e-17 1.588e-17 -16.762 -16.799 -0.037 (0) - H[14C]O2[18O]- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) - H[14C]O[18O]O- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) H[14C][18O]O2- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) - Ca[14C]O3 9.489e-19 9.504e-19 -18.023 -18.022 0.001 (0) + H[14C]O[18O]O- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) + H[14C]O2[18O]- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) + Ca[14C]O3 9.489e-19 9.505e-19 -18.023 -18.022 0.001 (0) [14C]O[18O] 7.092e-19 7.104e-19 -18.149 -18.148 0.001 (0) [14C]O3-2 4.868e-19 3.410e-19 -18.313 -18.467 -0.155 (0) CaH[14C]O2[18O]+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) - CaH[14C]O[18O]O+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) CaH[14C][18O]O2+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) + CaH[14C]O[18O]O+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) Ca[14C]O2[18O] 5.680e-21 5.689e-21 -20.246 -20.245 0.001 (0) + H[14C][18O]O[18O]- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) H[14C]O[18O]2- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) H[14C][18O]2O- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) - H[14C][18O]O[18O]- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) [14C]O2[18O]-2 2.914e-21 2.041e-21 -20.536 -20.690 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.594e-16 - O[18O] 5.582e-16 5.592e-16 -15.253 -15.252 0.001 (0) - [18O]2 5.569e-19 5.578e-19 -18.254 -18.254 0.001 (0) +[18O](0) 2.481e-16 + O[18O] 2.476e-16 2.480e-16 -15.606 -15.606 0.001 (0) + [18O]2 2.470e-19 2.474e-19 -18.607 -18.607 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.16 -127.02 -2.86 [13C]H4 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.97 -137.83 -2.86 [14C]H4 + [14C]H4(g) -134.27 -137.13 -2.86 [14C]H4 [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38498,14 +38488,14 @@ O(0) 2.809e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -121.50 -124.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38569,23 +38559,23 @@ Calcite 1.81e-02 R(18O) 1.99519e-03 -4.9905 permil R(13C) 1.11307e-02 -4.4238 permil - R(14C) 1.70120e-13 14.467 pmc + R(14C) 1.70121e-13 14.467 pmc R(18O) H2O(l) 1.99519e-03 -4.9921 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9921 permil R(13C) CO2(aq) 1.10511e-02 -11.549 permil - R(14C) CO2(aq) 1.67692e-13 14.261 pmc + R(14C) CO2(aq) 1.67693e-13 14.261 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9921 permil R(13C) HCO3- 1.11472e-02 -2.9493 permil - R(14C) HCO3- 1.70623e-13 14.51 pmc + R(14C) HCO3- 1.70624e-13 14.51 pmc R(18O) CO3-2 1.99519e-03 -4.9921 permil R(13C) CO3-2 1.11312e-02 -4.3802 permil - R(14C) CO3-2 1.70133e-13 14.468 pmc + R(14C) CO3-2 1.70134e-13 14.469 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11693e-02 -0.9745 permil - R(14C) Calcite 1.71299e-13 14.568 pmc + R(14C) Calcite 1.71300e-13 14.568 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38595,12 +38585,12 @@ Calcite 1.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6959e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7072e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38620,14 +38610,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.328 Adjusted to redox equilibrium + pe = 11.227 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38642,24 +38632,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.139 -125.138 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.331 -124.330 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38667,50 +38657,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.297e-40 - H2 1.648e-40 1.651e-40 -39.783 -39.782 0.001 (0) -O(0) 3.053e-13 - O2 1.520e-13 1.523e-13 -12.818 -12.817 0.001 (0) - O[18O] 6.067e-16 6.077e-16 -15.217 -15.216 0.001 (0) +H(0) 5.248e-40 + H2 2.624e-40 2.628e-40 -39.581 -39.580 0.001 (0) +O(0) 1.205e-13 + O2 6.001e-14 6.011e-14 -13.222 -13.221 0.001 (0) + O[18O] 2.395e-16 2.398e-16 -15.621 -15.620 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.095 -127.095 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.288 -126.287 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.914 -137.913 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.107 -137.106 0.001 (0) [14C](4) 9.935e-16 H[14C]O3- 8.025e-16 7.342e-16 -15.096 -15.134 -0.039 (0) [14C]O2 1.670e-16 1.673e-16 -15.777 -15.777 0.001 (0) CaH[14C]O3+ 1.695e-17 1.555e-17 -16.771 -16.808 -0.037 (0) - H[14C]O2[18O]- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) - H[14C]O[18O]O- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) H[14C][18O]O2- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) + H[14C]O[18O]O- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) + H[14C]O2[18O]- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) Ca[14C]O3 9.290e-19 9.306e-19 -18.032 -18.031 0.001 (0) [14C]O[18O] 6.944e-19 6.955e-19 -18.158 -18.158 0.001 (0) [14C]O3-2 4.766e-19 3.339e-19 -18.322 -18.476 -0.155 (0) CaH[14C]O2[18O]+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) - CaH[14C]O[18O]O+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) CaH[14C][18O]O2+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) + CaH[14C]O[18O]O+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) Ca[14C]O2[18O] 5.561e-21 5.570e-21 -20.255 -20.254 0.001 (0) H[14C]O[18O]2- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0) H[14C][18O]2O- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0) @@ -38719,29 +38709,29 @@ O(0) 3.053e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.079e-16 - O[18O] 6.067e-16 6.077e-16 -15.217 -15.216 0.001 (0) - [18O]2 6.052e-19 6.062e-19 -18.218 -18.217 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.399e-16 + O[18O] 2.395e-16 2.398e-16 -15.621 -15.620 0.001 (0) + [18O]2 2.389e-19 2.393e-19 -18.622 -18.621 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.23 -127.09 -2.86 [13C]H4 + [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -135.05 -137.91 -2.86 [14C]H4 + [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38755,14 +38745,14 @@ O(0) 3.053e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.28 -125.14 -2.86 CH4 + CH4(g) -121.47 -124.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.82 -2.89 O2 - O[18O](g) -12.62 -15.52 -2.89 O[18O] + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38826,23 +38816,23 @@ Calcite 1.86e-02 R(18O) 1.99519e-03 -4.9904 permil R(13C) 1.11314e-02 -4.3617 permil - R(14C) 1.66635e-13 14.171 pmc + R(14C) 1.66636e-13 14.171 pmc R(18O) H2O(l) 1.99519e-03 -4.9919 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9919 permil R(13C) CO2(aq) 1.10518e-02 -11.487 permil - R(14C) CO2(aq) 1.64256e-13 13.969 pmc + R(14C) CO2(aq) 1.64257e-13 13.969 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9919 permil R(13C) HCO3- 1.11479e-02 -2.8871 permil - R(14C) HCO3- 1.67127e-13 14.213 pmc + R(14C) HCO3- 1.67128e-13 14.213 pmc R(18O) CO3-2 1.99519e-03 -4.9919 permil R(13C) CO3-2 1.11319e-02 -4.318 permil - R(14C) CO3-2 1.66647e-13 14.172 pmc + R(14C) CO3-2 1.66648e-13 14.172 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11700e-02 -0.91214 permil - R(14C) Calcite 1.67789e-13 14.269 pmc + R(14C) Calcite 1.67791e-13 14.269 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38852,12 +38842,12 @@ Calcite 1.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2343e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.251e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6414e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5861e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38877,14 +38867,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.324 Adjusted to redox equilibrium + pe = 11.215 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -38899,13 +38889,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.102 -125.101 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.235 -124.234 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -38914,9 +38904,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38924,23 +38914,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.367e-40 - H2 1.683e-40 1.686e-40 -39.774 -39.773 0.001 (0) -O(0) 2.927e-13 - O2 1.458e-13 1.460e-13 -12.836 -12.836 0.001 (0) - O[18O] 5.817e-16 5.826e-16 -15.235 -15.235 0.001 (0) +H(0) 5.547e-40 + H2 2.773e-40 2.778e-40 -39.557 -39.556 0.001 (0) +O(0) 1.078e-13 + O2 5.371e-14 5.380e-14 -13.270 -13.269 0.001 (0) + O[18O] 2.143e-16 2.147e-16 -15.669 -15.668 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.059 -127.058 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.191 -126.191 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0) @@ -38949,56 +38939,56 @@ O(0) 2.927e-13 CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.887 -137.886 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.019 -137.019 0.001 (0) [14C](4) 9.731e-16 H[14C]O3- 7.861e-16 7.192e-16 -15.105 -15.143 -0.039 (0) [14C]O2 1.636e-16 1.638e-16 -15.786 -15.786 0.001 (0) CaH[14C]O3+ 1.660e-17 1.523e-17 -16.780 -16.817 -0.037 (0) - H[14C]O2[18O]- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) - H[14C]O[18O]O- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) H[14C][18O]O2- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) + H[14C]O[18O]O- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) + H[14C]O2[18O]- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) Ca[14C]O3 9.100e-19 9.115e-19 -18.041 -18.040 0.001 (0) [14C]O[18O] 6.802e-19 6.813e-19 -18.167 -18.167 0.001 (0) [14C]O3-2 4.668e-19 3.270e-19 -18.331 -18.485 -0.155 (0) CaH[14C]O2[18O]+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) - CaH[14C]O[18O]O+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) CaH[14C][18O]O2+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) + CaH[14C]O[18O]O+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) Ca[14C]O2[18O] 5.447e-21 5.456e-21 -20.264 -20.263 0.001 (0) - H[14C]O[18O]2- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) H[14C][18O]2O- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) H[14C][18O]O[18O]- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) + H[14C]O[18O]2- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) [14C]O2[18O]-2 2.794e-21 1.957e-21 -20.554 -20.708 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.829e-16 - O[18O] 5.817e-16 5.826e-16 -15.235 -15.235 0.001 (0) - [18O]2 5.803e-19 5.812e-19 -18.236 -18.236 0.001 (0) +[18O](0) 2.148e-16 + O[18O] 2.143e-16 2.147e-16 -15.669 -15.668 0.001 (0) + [18O]2 2.138e-19 2.142e-19 -18.670 -18.669 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.20 -127.06 -2.86 [13C]H4 + [13C]H4(g) -123.33 -126.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -135.03 -137.89 -2.86 [14C]H4 + [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -15.95 -18.24 -2.29 [18O]2 + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39012,14 +39002,14 @@ O(0) 2.927e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.24 -125.10 -2.86 CH4 + CH4(g) -121.37 -124.23 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.41 -39.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.94 -12.84 -2.89 O2 - O[18O](g) -12.64 -15.54 -2.89 O[18O] + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39083,23 +39073,23 @@ Calcite 1.91e-02 R(18O) 1.99519e-03 -4.9903 permil R(13C) 1.11321e-02 -4.302 permil - R(14C) 1.63289e-13 13.886 pmc + R(14C) 1.63290e-13 13.887 pmc R(18O) H2O(l) 1.99519e-03 -4.9918 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9918 permil R(13C) CO2(aq) 1.10524e-02 -11.428 permil - R(14C) CO2(aq) 1.60959e-13 13.688 pmc + R(14C) CO2(aq) 1.60960e-13 13.688 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9918 permil R(13C) HCO3- 1.11486e-02 -2.8273 permil - R(14C) HCO3- 1.63771e-13 13.927 pmc + R(14C) HCO3- 1.63772e-13 13.928 pmc R(18O) CO3-2 1.99519e-03 -4.9918 permil R(13C) CO3-2 1.11326e-02 -4.2584 permil - R(14C) CO3-2 1.63302e-13 13.888 pmc + R(14C) CO3-2 1.63303e-13 13.888 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11707e-02 -0.85228 permil - R(14C) Calcite 1.64421e-13 13.983 pmc + R(14C) Calcite 1.64422e-13 13.983 pmc --------------------------------Isotope Alphas--------------------------------- @@ -39109,12 +39099,12 @@ Calcite 1.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6787e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6929e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39134,14 +39124,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.330 Adjusted to redox equilibrium + pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39156,24 +39146,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.152 -125.151 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.363 -124.362 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39181,81 +39171,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.273e-40 - H2 1.636e-40 1.639e-40 -39.786 -39.785 0.001 (0) -O(0) 3.098e-13 - O2 1.543e-13 1.546e-13 -12.812 -12.811 0.001 (0) - O[18O] 6.158e-16 6.168e-16 -15.211 -15.210 0.001 (0) +H(0) 5.153e-40 + H2 2.576e-40 2.581e-40 -39.589 -39.588 0.001 (0) +O(0) 1.250e-13 + O2 6.224e-14 6.234e-14 -13.206 -13.205 0.001 (0) + O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.108 -127.107 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.319 -126.319 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.584e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.945 -137.944 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.156 -137.155 0.001 (0) [14C](4) 9.536e-16 H[14C]O3- 7.703e-16 7.047e-16 -15.113 -15.152 -0.039 (0) [14C]O2 1.603e-16 1.605e-16 -15.795 -15.794 0.001 (0) CaH[14C]O3+ 1.627e-17 1.492e-17 -16.789 -16.826 -0.037 (0) - H[14C]O2[18O]- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) - H[14C]O[18O]O- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) H[14C][18O]O2- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) + H[14C]O[18O]O- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) + H[14C]O2[18O]- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) Ca[14C]O3 8.917e-19 8.932e-19 -18.050 -18.049 0.001 (0) [14C]O[18O] 6.665e-19 6.676e-19 -18.176 -18.175 0.001 (0) [14C]O3-2 4.574e-19 3.205e-19 -18.340 -18.494 -0.155 (0) CaH[14C]O2[18O]+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) - CaH[14C]O[18O]O+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) CaH[14C][18O]O2+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) + CaH[14C]O[18O]O+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) Ca[14C]O2[18O] 5.338e-21 5.346e-21 -20.273 -20.272 0.001 (0) + H[14C][18O]O[18O]- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) H[14C]O[18O]2- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) H[14C][18O]2O- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) - H[14C][18O]O[18O]- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) [14C]O2[18O]-2 2.738e-21 1.918e-21 -20.563 -20.717 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.170e-16 - O[18O] 6.158e-16 6.168e-16 -15.211 -15.210 0.001 (0) - [18O]2 6.143e-19 6.153e-19 -18.212 -18.211 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.489e-16 + O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) + [18O]2 2.478e-19 2.482e-19 -18.606 -18.605 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.25 -127.11 -2.86 [13C]H4 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -135.08 -137.94 -2.86 [14C]H4 + [14C]H4(g) -134.30 -137.16 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + [18O]2(g) -16.31 -18.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39269,14 +39259,14 @@ O(0) 3.098e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.29 -125.15 -2.86 CH4 + CH4(g) -121.50 -124.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.64 -39.79 -3.15 H2 + H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.81 -2.89 O2 - O[18O](g) -12.62 -15.51 -2.89 O[18O] + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39340,23 +39330,23 @@ Calcite 1.96e-02 R(18O) 1.99519e-03 -4.9901 permil R(13C) 1.11327e-02 -4.2447 permil - R(14C) 1.60075e-13 13.613 pmc + R(14C) 1.60076e-13 13.613 pmc R(18O) H2O(l) 1.99519e-03 -4.9916 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9916 permil R(13C) CO2(aq) 1.10531e-02 -11.371 permil - R(14C) CO2(aq) 1.57791e-13 13.419 pmc + R(14C) CO2(aq) 1.57792e-13 13.419 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9916 permil R(13C) HCO3- 1.11492e-02 -2.7699 permil - R(14C) HCO3- 1.60548e-13 13.653 pmc + R(14C) HCO3- 1.60549e-13 13.653 pmc R(18O) CO3-2 1.99519e-03 -4.9916 permil R(13C) CO3-2 1.11332e-02 -4.2011 permil - R(14C) CO3-2 1.60088e-13 13.614 pmc + R(14C) CO3-2 1.60089e-13 13.614 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11713e-02 -0.79477 permil - R(14C) Calcite 1.61185e-13 13.707 pmc + R(14C) Calcite 1.61186e-13 13.708 pmc --------------------------------Isotope Alphas--------------------------------- @@ -39366,12 +39356,12 @@ Calcite 1.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2845e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2691e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7544e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6972e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39391,14 +39381,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.328 Adjusted to redox equilibrium + pe = 11.214 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39413,14 +39403,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.140 -125.139 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.225 -124.224 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -39428,9 +39418,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39438,51 +39428,51 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.295e-40 - H2 1.647e-40 1.650e-40 -39.783 -39.782 0.001 (0) -O(0) 3.057e-13 - O2 1.522e-13 1.525e-13 -12.818 -12.817 0.001 (0) - O[18O] 6.074e-16 6.084e-16 -15.217 -15.216 0.001 (0) +H(0) 5.579e-40 + H2 2.790e-40 2.794e-40 -39.554 -39.554 0.001 (0) +O(0) 1.066e-13 + O2 5.309e-14 5.318e-14 -13.275 -13.274 0.001 (0) + O[18O] 2.118e-16 2.122e-16 -15.674 -15.673 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.096 -127.095 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.181 -126.181 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.942 -137.941 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.027 -137.026 0.001 (0) [14C](4) 9.348e-16 - H[14C]O3- 7.551e-16 6.909e-16 -15.122 -15.161 -0.039 (0) + H[14C]O3- 7.552e-16 6.909e-16 -15.122 -15.161 -0.039 (0) [14C]O2 1.571e-16 1.574e-16 -15.804 -15.803 0.001 (0) CaH[14C]O3+ 1.595e-17 1.463e-17 -16.797 -16.835 -0.037 (0) - H[14C]O2[18O]- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) - H[14C]O[18O]O- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) H[14C][18O]O2- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) + H[14C]O[18O]O- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) + H[14C]O2[18O]- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) Ca[14C]O3 8.742e-19 8.756e-19 -18.058 -18.058 0.001 (0) [14C]O[18O] 6.534e-19 6.545e-19 -18.185 -18.184 0.001 (0) [14C]O3-2 4.484e-19 3.142e-19 -18.348 -18.503 -0.155 (0) CaH[14C]O2[18O]+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) - CaH[14C]O[18O]O+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) CaH[14C][18O]O2+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) - Ca[14C]O2[18O] 5.232e-21 5.241e-21 -20.281 -20.281 0.001 (0) + CaH[14C]O[18O]O+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) + Ca[14C]O2[18O] 5.233e-21 5.241e-21 -20.281 -20.281 0.001 (0) H[14C]O[18O]2- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) H[14C][18O]2O- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) H[14C][18O]O[18O]- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) @@ -39490,29 +39480,29 @@ O(0) 3.057e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.086e-16 - O[18O] 6.074e-16 6.084e-16 -15.217 -15.216 0.001 (0) - [18O]2 6.060e-19 6.070e-19 -18.218 -18.217 0.001 (0) +[18O](0) 2.123e-16 + O[18O] 2.118e-16 2.122e-16 -15.674 -15.673 0.001 (0) + [18O]2 2.113e-19 2.117e-19 -18.675 -18.674 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.24 -127.10 -2.86 [13C]H4 + [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -135.08 -137.94 -2.86 [14C]H4 + [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39526,14 +39516,14 @@ O(0) 3.057e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.28 -125.14 -2.86 CH4 + CH4(g) -121.36 -124.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.82 -2.89 O2 - O[18O](g) -12.62 -15.52 -2.89 O[18O] + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39597,23 +39587,23 @@ Calcite 2.01e-02 R(18O) 1.99519e-03 -4.99 permil R(13C) 1.11334e-02 -4.1896 permil - R(14C) 1.56985e-13 13.35 pmc + R(14C) 1.56987e-13 13.35 pmc R(18O) H2O(l) 1.99519e-03 -4.9915 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9915 permil R(13C) CO2(aq) 1.10537e-02 -11.316 permil - R(14C) CO2(aq) 1.54745e-13 13.16 pmc + R(14C) CO2(aq) 1.54746e-13 13.16 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9915 permil R(13C) HCO3- 1.11498e-02 -2.7148 permil - R(14C) HCO3- 1.57449e-13 13.39 pmc + R(14C) HCO3- 1.57450e-13 13.39 pmc R(18O) CO3-2 1.99519e-03 -4.9915 permil R(13C) CO3-2 1.11338e-02 -4.146 permil - R(14C) CO3-2 1.56998e-13 13.351 pmc + R(14C) CO3-2 1.56999e-13 13.351 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11719e-02 -0.73948 permil - R(14C) Calcite 1.58074e-13 13.443 pmc + R(14C) Calcite 1.58075e-13 13.443 pmc --------------------------------Isotope Alphas--------------------------------- @@ -39623,12 +39613,12 @@ Calcite 2.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2752e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2593e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5427e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6922e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39648,14 +39638,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.329 Adjusted to redox equilibrium + pe = 11.163 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.127e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39670,24 +39660,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.146 -125.145 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.813 -123.812 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39695,23 +39685,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.283e-40 - H2 1.641e-40 1.644e-40 -39.785 -39.784 0.001 (0) -O(0) 3.079e-13 - O2 1.533e-13 1.536e-13 -12.814 -12.814 0.001 (0) - O[18O] 6.119e-16 6.129e-16 -15.213 -15.213 0.001 (0) +H(0) 7.071e-40 + H2 3.535e-40 3.541e-40 -39.452 -39.451 0.001 (0) +O(0) 6.637e-14 + O2 3.305e-14 3.311e-14 -13.481 -13.480 0.001 (0) + O[18O] 1.319e-16 1.321e-16 -15.880 -15.879 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.103 -127.102 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.770 -125.769 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) @@ -39720,56 +39710,56 @@ O(0) 3.079e-13 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.956 -137.956 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.624 -136.623 0.001 (0) [14C](4) 9.168e-16 H[14C]O3- 7.406e-16 6.775e-16 -15.130 -15.169 -0.039 (0) [14C]O2 1.541e-16 1.544e-16 -15.812 -15.811 0.001 (0) CaH[14C]O3+ 1.564e-17 1.435e-17 -16.806 -16.843 -0.037 (0) - H[14C]O2[18O]- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) - H[14C]O[18O]O- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) H[14C][18O]O2- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) + H[14C]O[18O]O- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) + H[14C]O2[18O]- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) Ca[14C]O3 8.573e-19 8.587e-19 -18.067 -18.066 0.001 (0) [14C]O[18O] 6.408e-19 6.418e-19 -18.193 -18.193 0.001 (0) [14C]O3-2 4.398e-19 3.081e-19 -18.357 -18.511 -0.155 (0) CaH[14C]O2[18O]+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) - CaH[14C]O[18O]O+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) CaH[14C][18O]O2+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) - Ca[14C]O2[18O] 5.131e-21 5.140e-21 -20.290 -20.289 0.001 (0) - H[14C]O[18O]2- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) + CaH[14C]O[18O]O+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) + Ca[14C]O2[18O] 5.132e-21 5.140e-21 -20.290 -20.289 0.001 (0) H[14C][18O]2O- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) H[14C][18O]O[18O]- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) + H[14C]O[18O]2- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) [14C]O2[18O]-2 2.632e-21 1.844e-21 -20.580 -20.734 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.131e-16 - O[18O] 6.119e-16 6.129e-16 -15.213 -15.213 0.001 (0) - [18O]2 6.104e-19 6.114e-19 -18.214 -18.214 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.322e-16 + O[18O] 1.319e-16 1.321e-16 -15.880 -15.879 0.001 (0) + [18O]2 1.316e-19 1.318e-19 -18.881 -18.880 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.24 -127.10 -2.86 [13C]H4 + [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -135.10 -137.96 -2.86 [14C]H4 + [14C]H4(g) -133.76 -136.62 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39783,14 +39773,14 @@ O(0) 3.079e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.29 -125.15 -2.86 CH4 + CH4(g) -120.95 -123.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.81 -2.89 O2 - O[18O](g) -12.62 -15.51 -2.89 O[18O] + O2(g) -10.59 -13.48 -2.89 O2 + O[18O](g) -13.29 -16.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39854,23 +39844,23 @@ Calcite 2.06e-02 R(18O) 1.99519e-03 -4.9898 permil R(13C) 1.11340e-02 -4.1366 permil - R(14C) 1.54013e-13 13.098 pmc + R(14C) 1.54014e-13 13.098 pmc R(18O) H2O(l) 1.99519e-03 -4.9914 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9914 permil R(13C) CO2(aq) 1.10543e-02 -11.264 permil - R(14C) CO2(aq) 1.51815e-13 12.911 pmc + R(14C) CO2(aq) 1.51816e-13 12.911 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9914 permil R(13C) HCO3- 1.11504e-02 -2.6617 permil - R(14C) HCO3- 1.54468e-13 13.136 pmc + R(14C) HCO3- 1.54469e-13 13.136 pmc R(18O) CO3-2 1.99519e-03 -4.9914 permil R(13C) CO3-2 1.11344e-02 -4.0929 permil - R(14C) CO3-2 1.54025e-13 13.099 pmc + R(14C) CO3-2 1.54026e-13 13.099 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11725e-02 -0.68629 permil - R(14C) Calcite 1.55080e-13 13.188 pmc + R(14C) Calcite 1.55081e-13 13.188 pmc --------------------------------Isotope Alphas--------------------------------- @@ -39880,12 +39870,12 @@ Calcite 2.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.241e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2267e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6863e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5661e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39905,14 +39895,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.327 Adjusted to redox equilibrium + pe = 11.140 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.127e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39927,14 +39917,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.131 -125.131 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.629 -123.628 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -39942,9 +39932,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39952,81 +39942,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.311e-40 - H2 1.655e-40 1.658e-40 -39.781 -39.780 0.001 (0) -O(0) 3.027e-13 - O2 1.507e-13 1.510e-13 -12.822 -12.821 0.001 (0) - O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) +H(0) 7.864e-40 + H2 3.932e-40 3.938e-40 -39.405 -39.405 0.001 (0) +O(0) 5.366e-14 + O2 2.672e-14 2.677e-14 -13.573 -13.572 0.001 (0) + O[18O] 1.066e-16 1.068e-16 -15.972 -15.971 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.088 -127.087 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.585 -125.584 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.950 -137.949 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.447 -136.447 0.001 (0) [14C](4) 8.994e-16 - H[14C]O3- 7.265e-16 6.647e-16 -15.139 -15.177 -0.039 (0) + H[14C]O3- 7.266e-16 6.647e-16 -15.139 -15.177 -0.039 (0) [14C]O2 1.512e-16 1.514e-16 -15.821 -15.820 0.001 (0) CaH[14C]O3+ 1.534e-17 1.407e-17 -16.814 -16.852 -0.037 (0) - H[14C]O2[18O]- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) - H[14C]O[18O]O- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) H[14C][18O]O2- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) + H[14C]O[18O]O- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) + H[14C]O2[18O]- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) Ca[14C]O3 8.411e-19 8.425e-19 -18.075 -18.074 0.001 (0) [14C]O[18O] 6.287e-19 6.297e-19 -18.202 -18.201 0.001 (0) [14C]O3-2 4.315e-19 3.023e-19 -18.365 -18.520 -0.155 (0) CaH[14C]O2[18O]+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) - CaH[14C]O[18O]O+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) CaH[14C][18O]O2+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) + CaH[14C]O[18O]O+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) Ca[14C]O2[18O] 5.034e-21 5.043e-21 -20.298 -20.297 0.001 (0) + H[14C][18O]O[18O]- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) H[14C]O[18O]2- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) H[14C][18O]2O- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) - H[14C][18O]O[18O]- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) [14C]O2[18O]-2 2.583e-21 1.809e-21 -20.588 -20.743 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.027e-16 - O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) - [18O]2 6.001e-19 6.011e-19 -18.222 -18.221 0.001 (0) +[18O](0) 1.069e-16 + O[18O] 1.066e-16 1.068e-16 -15.972 -15.971 0.001 (0) + [18O]2 1.064e-19 1.066e-19 -18.973 -18.972 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.23 -127.09 -2.86 [13C]H4 + [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -135.09 -137.95 -2.86 [14C]H4 + [14C]H4(g) -133.59 -136.45 -2.86 [14C]H4 [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.68 -18.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40040,14 +40030,14 @@ O(0) 3.027e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.27 -125.13 -2.86 CH4 + CH4(g) -120.77 -123.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.25 -39.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.93 -12.82 -2.89 O2 - O[18O](g) -12.63 -15.52 -2.89 O[18O] + O2(g) -10.68 -13.57 -2.89 O2 + O[18O](g) -13.38 -16.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40117,17 +40107,17 @@ Calcite 2.11e-02 R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9912 permil R(13C) CO2(aq) 1.10548e-02 -11.213 permil - R(14C) CO2(aq) 1.48993e-13 12.671 pmc + R(14C) CO2(aq) 1.48994e-13 12.671 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9912 permil R(13C) HCO3- 1.11510e-02 -2.6105 permil - R(14C) HCO3- 1.51597e-13 12.892 pmc + R(14C) HCO3- 1.51598e-13 12.892 pmc R(18O) CO3-2 1.99519e-03 -4.9912 permil R(13C) CO3-2 1.11350e-02 -4.0419 permil - R(14C) CO3-2 1.51162e-13 12.855 pmc + R(14C) CO3-2 1.51163e-13 12.855 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11731e-02 -0.63507 permil - R(14C) Calcite 1.52198e-13 12.943 pmc + R(14C) Calcite 1.52199e-13 12.943 pmc --------------------------------Isotope Alphas--------------------------------- @@ -40137,12 +40127,12 @@ Calcite 2.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2358e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.625e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40162,14 +40152,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.318 Adjusted to redox equilibrium + pe = 11.131 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.127e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40184,24 +40174,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.055 -125.054 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.559 -123.559 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40209,50 +40199,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.459e-40 - H2 1.730e-40 1.733e-40 -39.762 -39.761 0.001 (0) -O(0) 2.773e-13 - O2 1.381e-13 1.383e-13 -12.860 -12.859 0.001 (0) - O[18O] 5.510e-16 5.519e-16 -15.259 -15.258 0.001 (0) +H(0) 8.183e-40 + H2 4.092e-40 4.098e-40 -39.388 -39.387 0.001 (0) +O(0) 4.955e-14 + O2 2.468e-14 2.472e-14 -13.608 -13.607 0.001 (0) + O[18O] 9.847e-17 9.863e-17 -16.007 -16.006 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.011 -127.011 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.516 -125.515 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.882 -137.881 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.386 -136.385 0.001 (0) [14C](4) 8.827e-16 H[14C]O3- 7.130e-16 6.523e-16 -15.147 -15.186 -0.039 (0) [14C]O2 1.484e-16 1.486e-16 -15.829 -15.828 0.001 (0) CaH[14C]O3+ 1.506e-17 1.381e-17 -16.822 -16.860 -0.037 (0) - H[14C]O2[18O]- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) - H[14C]O[18O]O- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) H[14C][18O]O2- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) + H[14C]O[18O]O- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) + H[14C]O2[18O]- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) Ca[14C]O3 8.254e-19 8.268e-19 -18.083 -18.083 0.001 (0) [14C]O[18O] 6.170e-19 6.180e-19 -18.210 -18.209 0.001 (0) [14C]O3-2 4.234e-19 2.966e-19 -18.373 -18.528 -0.155 (0) CaH[14C]O2[18O]+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) - CaH[14C]O[18O]O+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) CaH[14C][18O]O2+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) + CaH[14C]O[18O]O+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) Ca[14C]O2[18O] 4.941e-21 4.949e-21 -20.306 -20.305 0.001 (0) H[14C]O[18O]2- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0) H[14C][18O]2O- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0) @@ -40261,29 +40251,29 @@ O(0) 2.773e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.521e-16 - O[18O] 5.510e-16 5.519e-16 -15.259 -15.258 0.001 (0) - [18O]2 5.497e-19 5.506e-19 -18.260 -18.259 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 9.867e-17 + O[18O] 9.847e-17 9.863e-17 -16.007 -16.006 0.001 (0) + [18O]2 9.824e-20 9.840e-20 -19.008 -19.007 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.15 -127.01 -2.86 [13C]H4 + [13C]H4(g) -122.66 -125.52 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -135.02 -137.88 -2.86 [14C]H4 + [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] - [18O]2(g) -15.97 -18.26 -2.29 [18O]2 + [18O]2(g) -16.72 -19.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40297,14 +40287,14 @@ O(0) 2.773e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.19 -125.05 -2.86 CH4 + CH4(g) -120.70 -123.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.24 -39.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.97 -12.86 -2.89 O2 - O[18O](g) -12.67 -15.56 -2.89 O[18O] + O2(g) -10.71 -13.61 -2.89 O2 + O[18O](g) -13.41 -16.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40368,23 +40358,23 @@ Calcite 2.16e-02 R(18O) 1.99519e-03 -4.9896 permil R(13C) 1.11351e-02 -4.0364 permil - R(14C) 1.48393e-13 12.62 pmc + R(14C) 1.48394e-13 12.62 pmc R(18O) H2O(l) 1.99519e-03 -4.9911 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9911 permil R(13C) CO2(aq) 1.10554e-02 -11.164 permil - R(14C) CO2(aq) 1.46275e-13 12.44 pmc + R(14C) CO2(aq) 1.46276e-13 12.44 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9911 permil R(13C) HCO3- 1.11516e-02 -2.5613 permil - R(14C) HCO3- 1.48831e-13 12.657 pmc + R(14C) HCO3- 1.48832e-13 12.657 pmc R(18O) CO3-2 1.99519e-03 -4.9911 permil R(13C) CO3-2 1.11356e-02 -3.9927 permil - R(14C) CO3-2 1.48404e-13 12.621 pmc + R(14C) CO3-2 1.48405e-13 12.621 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11737e-02 -0.58571 permil - R(14C) Calcite 1.49421e-13 12.707 pmc + R(14C) Calcite 1.49422e-13 12.707 pmc --------------------------------Isotope Alphas--------------------------------- @@ -40394,12 +40384,12 @@ Calcite 2.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2902e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6359e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7165e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40419,14 +40409,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.320 Adjusted to redox equilibrium + pe = 11.091 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40441,13 +40431,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.075 -125.074 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.244 -123.243 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -40456,9 +40446,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40466,23 +40456,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.420e-40 - H2 1.710e-40 1.713e-40 -39.767 -39.766 0.001 (0) -O(0) 2.836e-13 - O2 1.412e-13 1.415e-13 -12.850 -12.849 0.001 (0) - O[18O] 5.636e-16 5.646e-16 -15.249 -15.248 0.001 (0) +H(0) 9.814e-40 + H2 4.907e-40 4.915e-40 -39.309 -39.308 0.001 (0) +O(0) 3.445e-14 + O2 1.716e-14 1.719e-14 -13.766 -13.765 0.001 (0) + O[18O] 6.846e-17 6.858e-17 -16.165 -16.164 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.031 -127.030 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.200 -125.199 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0) @@ -40491,56 +40481,56 @@ O(0) 2.836e-13 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.910 -137.909 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.078 -136.078 0.001 (0) [14C](4) 8.666e-16 H[14C]O3- 7.000e-16 6.404e-16 -15.155 -15.194 -0.039 (0) [14C]O2 1.457e-16 1.459e-16 -15.837 -15.836 0.001 (0) CaH[14C]O3+ 1.478e-17 1.356e-17 -16.830 -16.868 -0.037 (0) - H[14C]O2[18O]- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) - H[14C]O[18O]O- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) H[14C][18O]O2- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) + H[14C]O[18O]O- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) + H[14C]O2[18O]- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) Ca[14C]O3 8.104e-19 8.117e-19 -18.091 -18.091 0.001 (0) [14C]O[18O] 6.057e-19 6.067e-19 -18.218 -18.217 0.001 (0) [14C]O3-2 4.157e-19 2.912e-19 -18.381 -18.536 -0.155 (0) CaH[14C]O2[18O]+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) - CaH[14C]O[18O]O+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) CaH[14C][18O]O2+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) + CaH[14C]O[18O]O+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) Ca[14C]O2[18O] 4.851e-21 4.859e-21 -20.314 -20.313 0.001 (0) - H[14C]O[18O]2- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) H[14C][18O]2O- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) H[14C][18O]O[18O]- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) + H[14C]O[18O]2- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) [14C]O2[18O]-2 2.488e-21 1.743e-21 -20.604 -20.759 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.648e-16 - O[18O] 5.636e-16 5.646e-16 -15.249 -15.248 0.001 (0) - [18O]2 5.623e-19 5.632e-19 -18.250 -18.249 0.001 (0) +[18O](0) 6.860e-17 + O[18O] 6.846e-17 6.858e-17 -16.165 -16.164 0.001 (0) + [18O]2 6.830e-20 6.841e-20 -19.166 -19.165 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.17 -127.03 -2.86 [13C]H4 + [13C]H4(g) -122.34 -125.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -135.05 -137.91 -2.86 [14C]H4 + [14C]H4(g) -133.22 -136.08 -2.86 [14C]H4 [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.87 -19.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40554,14 +40544,14 @@ O(0) 2.836e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -120.38 -123.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.16 -39.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.87 -13.76 -2.89 O2 + O[18O](g) -13.57 -16.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40625,23 +40615,23 @@ Calcite 2.21e-02 R(18O) 1.99520e-03 -4.9894 permil R(13C) 1.11356e-02 -3.9889 permil - R(14C) 1.45734e-13 12.394 pmc + R(14C) 1.45735e-13 12.394 pmc R(18O) H2O(l) 1.99519e-03 -4.9909 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9909 permil R(13C) CO2(aq) 1.10559e-02 -11.117 permil - R(14C) CO2(aq) 1.43654e-13 12.217 pmc + R(14C) CO2(aq) 1.43655e-13 12.217 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9909 permil R(13C) HCO3- 1.11521e-02 -2.5138 permil - R(14C) HCO3- 1.46164e-13 12.43 pmc + R(14C) HCO3- 1.46165e-13 12.43 pmc R(18O) CO3-2 1.99519e-03 -4.9909 permil R(13C) CO3-2 1.11361e-02 -3.9453 permil - R(14C) CO3-2 1.45745e-13 12.394 pmc + R(14C) CO3-2 1.45746e-13 12.395 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11742e-02 -0.53813 permil - R(14C) Calcite 1.46744e-13 12.479 pmc + R(14C) Calcite 1.46745e-13 12.479 pmc --------------------------------Isotope Alphas--------------------------------- @@ -40651,12 +40641,12 @@ Calcite 2.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7378e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6137e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40676,14 +40666,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.320 Adjusted to redox equilibrium + pe = 11.142 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40698,24 +40688,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.071 -125.071 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.651 -123.651 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40723,81 +40713,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.427e-40 - H2 1.713e-40 1.716e-40 -39.766 -39.765 0.001 (0) -O(0) 2.826e-13 - O2 1.407e-13 1.410e-13 -12.852 -12.851 0.001 (0) - O[18O] 5.615e-16 5.624e-16 -15.251 -15.250 0.001 (0) +H(0) 7.761e-40 + H2 3.880e-40 3.887e-40 -39.411 -39.410 0.001 (0) +O(0) 5.509e-14 + O2 2.744e-14 2.748e-14 -13.562 -13.561 0.001 (0) + O[18O] 1.095e-16 1.097e-16 -15.961 -15.960 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.028 -127.027 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.608 -125.607 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.914 -137.913 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.494 -136.493 0.001 (0) [14C](4) 8.511e-16 H[14C]O3- 6.875e-16 6.290e-16 -15.163 -15.201 -0.039 (0) [14C]O2 1.431e-16 1.433e-16 -15.845 -15.844 0.001 (0) CaH[14C]O3+ 1.452e-17 1.332e-17 -16.838 -16.876 -0.037 (0) - H[14C]O2[18O]- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) - H[14C]O[18O]O- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) H[14C][18O]O2- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) + H[14C]O[18O]O- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) + H[14C]O2[18O]- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) Ca[14C]O3 7.959e-19 7.972e-19 -18.099 -18.098 0.001 (0) [14C]O[18O] 5.949e-19 5.958e-19 -18.226 -18.225 0.001 (0) [14C]O3-2 4.083e-19 2.860e-19 -18.389 -18.544 -0.155 (0) CaH[14C]O2[18O]+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) - CaH[14C]O[18O]O+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) CaH[14C][18O]O2+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) + CaH[14C]O[18O]O+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) Ca[14C]O2[18O] 4.764e-21 4.772e-21 -20.322 -20.321 0.001 (0) + H[14C][18O]O[18O]- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) H[14C]O[18O]2- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) H[14C][18O]2O- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) - H[14C][18O]O[18O]- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) [14C]O2[18O]-2 2.444e-21 1.712e-21 -20.612 -20.767 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.626e-16 - O[18O] 5.615e-16 5.624e-16 -15.251 -15.250 0.001 (0) - [18O]2 5.602e-19 5.611e-19 -18.252 -18.251 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.097e-16 + O[18O] 1.095e-16 1.097e-16 -15.961 -15.960 0.001 (0) + [18O]2 1.092e-19 1.094e-19 -18.962 -18.961 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.17 -127.03 -2.86 [13C]H4 + [13C]H4(g) -122.75 -125.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -135.05 -137.91 -2.86 [14C]H4 + [14C]H4(g) -133.63 -136.49 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.67 -18.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40811,14 +40801,14 @@ O(0) 2.826e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -120.79 -123.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.26 -39.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40882,23 +40872,23 @@ Calcite 2.26e-02 R(18O) 1.99520e-03 -4.9893 permil R(13C) 1.11361e-02 -3.9432 permil - R(14C) 1.43168e-13 12.175 pmc + R(14C) 1.43169e-13 12.175 pmc R(18O) H2O(l) 1.99519e-03 -4.9908 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9908 permil R(13C) CO2(aq) 1.10564e-02 -11.072 permil - R(14C) CO2(aq) 1.41125e-13 12.002 pmc + R(14C) CO2(aq) 1.41126e-13 12.002 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9908 permil R(13C) HCO3- 1.11526e-02 -2.468 permil - R(14C) HCO3- 1.43591e-13 12.211 pmc + R(14C) HCO3- 1.43592e-13 12.211 pmc R(18O) CO3-2 1.99519e-03 -4.9908 permil R(13C) CO3-2 1.11366e-02 -3.8995 permil - R(14C) CO3-2 1.43179e-13 12.176 pmc + R(14C) CO3-2 1.43180e-13 12.176 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11747e-02 -0.49222 permil - R(14C) Calcite 1.44161e-13 12.26 pmc + R(14C) Calcite 1.44162e-13 12.26 pmc --------------------------------Isotope Alphas--------------------------------- @@ -40908,12 +40898,12 @@ Calcite 2.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2712e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7017e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5783e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40933,14 +40923,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.329 Adjusted to redox equilibrium + pe = 11.171 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40955,14 +40945,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.141 -125.141 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.877 -123.876 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -40970,9 +40960,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40980,50 +40970,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.292e-40 - H2 1.646e-40 1.649e-40 -39.784 -39.783 0.001 (0) -O(0) 3.062e-13 - O2 1.525e-13 1.527e-13 -12.817 -12.816 0.001 (0) - O[18O] 6.085e-16 6.095e-16 -15.216 -15.215 0.001 (0) +H(0) 6.815e-40 + H2 3.407e-40 3.413e-40 -39.468 -39.467 0.001 (0) +O(0) 7.145e-14 + O2 3.558e-14 3.564e-14 -13.449 -13.448 0.001 (0) + O[18O] 1.420e-16 1.422e-16 -15.848 -15.847 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.098 -127.097 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.834 -125.833 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.185e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.992 -137.991 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.728 -136.727 0.001 (0) [14C](4) 8.361e-16 H[14C]O3- 6.754e-16 6.179e-16 -15.170 -15.209 -0.039 (0) [14C]O2 1.405e-16 1.408e-16 -15.852 -15.852 0.001 (0) CaH[14C]O3+ 1.426e-17 1.308e-17 -16.846 -16.883 -0.037 (0) - H[14C]O2[18O]- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) - H[14C]O[18O]O- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) H[14C][18O]O2- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) - Ca[14C]O3 7.818e-19 7.831e-19 -18.107 -18.106 0.001 (0) - [14C]O[18O] 5.844e-19 5.853e-19 -18.233 -18.233 0.001 (0) + H[14C]O[18O]O- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) + H[14C]O2[18O]- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) + Ca[14C]O3 7.819e-19 7.831e-19 -18.107 -18.106 0.001 (0) + [14C]O[18O] 5.844e-19 5.854e-19 -18.233 -18.233 0.001 (0) [14C]O3-2 4.011e-19 2.810e-19 -18.397 -18.551 -0.155 (0) CaH[14C]O2[18O]+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) - CaH[14C]O[18O]O+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) CaH[14C][18O]O2+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) + CaH[14C]O[18O]O+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) Ca[14C]O2[18O] 4.680e-21 4.688e-21 -20.330 -20.329 0.001 (0) H[14C]O[18O]2- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0) H[14C][18O]2O- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0) @@ -41032,29 +41022,29 @@ O(0) 3.062e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.097e-16 - O[18O] 6.085e-16 6.095e-16 -15.216 -15.215 0.001 (0) - [18O]2 6.070e-19 6.080e-19 -18.217 -18.216 0.001 (0) +[18O](0) 1.423e-16 + O[18O] 1.420e-16 1.422e-16 -15.848 -15.847 0.001 (0) + [18O]2 1.416e-19 1.419e-19 -18.849 -18.848 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.24 -127.10 -2.86 [13C]H4 + [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -135.13 -137.99 -2.86 [14C]H4 + [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.56 -18.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41068,14 +41058,14 @@ O(0) 3.062e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.28 -125.14 -2.86 CH4 + CH4(g) -121.02 -123.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.32 -39.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.82 -2.89 O2 - O[18O](g) -12.62 -15.52 -2.89 O[18O] + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41139,23 +41129,23 @@ Calcite 2.31e-02 R(18O) 1.99520e-03 -4.9891 permil R(13C) 1.11366e-02 -3.899 permil - R(14C) 1.40692e-13 11.965 pmc + R(14C) 1.40693e-13 11.965 pmc R(18O) H2O(l) 1.99519e-03 -4.9907 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9907 permil R(13C) CO2(aq) 1.10569e-02 -11.028 permil - R(14C) CO2(aq) 1.38684e-13 11.794 pmc + R(14C) CO2(aq) 1.38685e-13 11.794 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9907 permil R(13C) HCO3- 1.11531e-02 -2.4237 permil - R(14C) HCO3- 1.41107e-13 12 pmc + R(14C) HCO3- 1.41108e-13 12 pmc R(18O) CO3-2 1.99519e-03 -4.9907 permil R(13C) CO3-2 1.11371e-02 -3.8554 permil - R(14C) CO3-2 1.40703e-13 11.966 pmc + R(14C) CO3-2 1.40704e-13 11.966 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11752e-02 -0.44789 permil - R(14C) Calcite 1.41667e-13 12.048 pmc + R(14C) Calcite 1.41668e-13 12.048 pmc --------------------------------Isotope Alphas--------------------------------- @@ -41165,12 +41155,12 @@ Calcite 2.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2797e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7417e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41190,14 +41180,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.327 Adjusted to redox equilibrium + pe = 11.165 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41212,24 +41202,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.131 -125.130 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.831 -123.830 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41237,23 +41227,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.311e-40 - H2 1.656e-40 1.658e-40 -39.781 -39.780 0.001 (0) -O(0) 3.027e-13 - O2 1.507e-13 1.510e-13 -12.822 -12.821 0.001 (0) - O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) +H(0) 6.998e-40 + H2 3.499e-40 3.505e-40 -39.456 -39.455 0.001 (0) +O(0) 6.776e-14 + O2 3.375e-14 3.380e-14 -13.472 -13.471 0.001 (0) + O[18O] 1.347e-16 1.349e-16 -15.871 -15.870 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.087 -127.087 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.788 -125.787 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) @@ -41262,56 +41252,56 @@ O(0) 3.027e-13 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.989 -137.988 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.689 -136.688 0.001 (0) [14C](4) 8.216e-16 H[14C]O3- 6.637e-16 6.072e-16 -15.178 -15.217 -0.039 (0) [14C]O2 1.381e-16 1.383e-16 -15.860 -15.859 0.001 (0) CaH[14C]O3+ 1.402e-17 1.286e-17 -16.853 -16.891 -0.037 (0) - H[14C]O2[18O]- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) - H[14C]O[18O]O- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) H[14C][18O]O2- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) + H[14C]O[18O]O- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) + H[14C]O2[18O]- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) Ca[14C]O3 7.683e-19 7.696e-19 -18.114 -18.114 0.001 (0) [14C]O[18O] 5.743e-19 5.752e-19 -18.241 -18.240 0.001 (0) [14C]O3-2 3.941e-19 2.761e-19 -18.404 -18.559 -0.155 (0) CaH[14C]O2[18O]+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) - CaH[14C]O[18O]O+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) CaH[14C][18O]O2+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) + CaH[14C]O[18O]O+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) Ca[14C]O2[18O] 4.599e-21 4.606e-21 -20.337 -20.337 0.001 (0) - H[14C]O[18O]2- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) H[14C][18O]2O- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) H[14C][18O]O[18O]- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) + H[14C]O[18O]2- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) [14C]O2[18O]-2 2.359e-21 1.653e-21 -20.627 -20.782 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.027e-16 - O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) - [18O]2 6.000e-19 6.010e-19 -18.222 -18.221 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.349e-16 + O[18O] 1.347e-16 1.349e-16 -15.871 -15.870 0.001 (0) + [18O]2 1.343e-19 1.346e-19 -18.872 -18.871 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.23 -127.09 -2.86 [13C]H4 + [13C]H4(g) -122.93 -125.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -135.13 -137.99 -2.86 [14C]H4 + [14C]H4(g) -133.83 -136.69 -2.86 [14C]H4 [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.58 -18.87 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41325,14 +41315,14 @@ O(0) 3.027e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.27 -125.13 -2.86 CH4 + CH4(g) -120.97 -123.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.31 -39.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.93 -12.82 -2.89 O2 - O[18O](g) -12.63 -15.52 -2.89 O[18O] + O2(g) -10.58 -13.47 -2.89 O2 + O[18O](g) -13.28 -16.17 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41396,7 +41386,7 @@ Calcite 2.36e-02 R(18O) 1.99520e-03 -4.989 permil R(13C) 1.11371e-02 -3.8563 permil - R(14C) 1.38299e-13 11.761 pmc + R(14C) 1.38300e-13 11.761 pmc R(18O) H2O(l) 1.99519e-03 -4.9905 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil @@ -41406,13 +41396,13 @@ Calcite 2.36e-02 R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9905 permil R(13C) HCO3- 1.11536e-02 -2.381 permil - R(14C) HCO3- 1.38708e-13 11.796 pmc + R(14C) HCO3- 1.38709e-13 11.796 pmc R(18O) CO3-2 1.99519e-03 -4.9905 permil R(13C) CO3-2 1.11376e-02 -3.8127 permil - R(14C) CO3-2 1.38310e-13 11.762 pmc + R(14C) CO3-2 1.38311e-13 11.762 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11757e-02 -0.40507 permil - R(14C) Calcite 1.39258e-13 11.843 pmc + R(14C) Calcite 1.39259e-13 11.843 pmc --------------------------------Isotope Alphas--------------------------------- @@ -41422,12 +41412,12 @@ Calcite 2.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2569e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6174e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6309e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41447,14 +41437,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.326 Adjusted to redox equilibrium + pe = 11.180 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41469,14 +41459,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.120 -125.119 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.954 -123.953 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -41484,9 +41474,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41494,81 +41484,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.333e-40 - H2 1.667e-40 1.669e-40 -39.778 -39.777 0.001 (0) -O(0) 2.987e-13 - O2 1.487e-13 1.490e-13 -12.828 -12.827 0.001 (0) - O[18O] 5.935e-16 5.945e-16 -15.227 -15.226 0.001 (0) +H(0) 6.520e-40 + H2 3.260e-40 3.265e-40 -39.487 -39.486 0.001 (0) +O(0) 7.806e-14 + O2 3.887e-14 3.894e-14 -13.410 -13.410 0.001 (0) + O[18O] 1.551e-16 1.554e-16 -15.809 -15.809 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.076 -127.075 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.910 -125.910 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.985 -137.984 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.819 -136.819 0.001 (0) [14C](4) 8.077e-16 H[14C]O3- 6.524e-16 5.969e-16 -15.185 -15.224 -0.039 (0) [14C]O2 1.358e-16 1.360e-16 -15.867 -15.867 0.001 (0) CaH[14C]O3+ 1.378e-17 1.264e-17 -16.861 -16.898 -0.037 (0) - H[14C]O2[18O]- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) - H[14C]O[18O]O- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) H[14C][18O]O2- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) + H[14C]O[18O]O- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) + H[14C]O2[18O]- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) Ca[14C]O3 7.553e-19 7.565e-19 -18.122 -18.121 0.001 (0) [14C]O[18O] 5.645e-19 5.654e-19 -18.248 -18.248 0.001 (0) [14C]O3-2 3.874e-19 2.714e-19 -18.412 -18.566 -0.155 (0) CaH[14C]O2[18O]+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) - CaH[14C]O[18O]O+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) CaH[14C][18O]O2+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) + CaH[14C]O[18O]O+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) Ca[14C]O2[18O] 4.521e-21 4.528e-21 -20.345 -20.344 0.001 (0) + H[14C][18O]O[18O]- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) H[14C]O[18O]2- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) H[14C][18O]2O- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) - H[14C][18O]O[18O]- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) [14C]O2[18O]-2 2.319e-21 1.625e-21 -20.635 -20.789 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.947e-16 - O[18O] 5.935e-16 5.945e-16 -15.227 -15.226 0.001 (0) - [18O]2 5.921e-19 5.931e-19 -18.228 -18.227 0.001 (0) +[18O](0) 1.554e-16 + O[18O] 1.551e-16 1.554e-16 -15.809 -15.809 0.001 (0) + [18O]2 1.547e-19 1.550e-19 -18.810 -18.810 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.22 -127.08 -2.86 [13C]H4 + [13C]H4(g) -123.05 -125.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -135.12 -137.98 -2.86 [14C]H4 + [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -15.94 -18.23 -2.29 [18O]2 + [18O]2(g) -16.52 -18.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41582,14 +41572,14 @@ O(0) 2.987e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.26 -125.12 -2.86 CH4 + CH4(g) -121.09 -123.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.93 -12.83 -2.89 O2 - O[18O](g) -12.63 -15.53 -2.89 O[18O] + O2(g) -10.52 -13.41 -2.89 O2 + O[18O](g) -13.22 -16.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41653,17 +41643,17 @@ Calcite 2.41e-02 R(18O) 1.99520e-03 -4.9889 permil R(13C) 1.11375e-02 -3.8151 permil - R(14C) 1.35987e-13 11.565 pmc + R(14C) 1.35988e-13 11.565 pmc R(18O) H2O(l) 1.99519e-03 -4.9904 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9904 permil R(13C) CO2(aq) 1.10578e-02 -10.944 permil - R(14C) CO2(aq) 1.34046e-13 11.4 pmc + R(14C) CO2(aq) 1.34047e-13 11.4 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9904 permil R(13C) HCO3- 1.11540e-02 -2.3397 permil - R(14C) HCO3- 1.36389e-13 11.599 pmc + R(14C) HCO3- 1.36390e-13 11.599 pmc R(18O) CO3-2 1.99519e-03 -4.9904 permil R(13C) CO3-2 1.11380e-02 -3.7714 permil R(14C) CO3-2 1.35998e-13 11.566 pmc @@ -41679,12 +41669,12 @@ Calcite 2.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2301e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.57e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5804e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41704,14 +41694,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.321 Adjusted to redox equilibrium + pe = 11.119 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41726,24 +41716,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.082 -125.081 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.462 -123.462 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41751,50 +41741,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.406e-40 - H2 1.703e-40 1.706e-40 -39.769 -39.768 0.001 (0) -O(0) 2.860e-13 - O2 1.424e-13 1.426e-13 -12.846 -12.846 0.001 (0) - O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) +H(0) 8.653e-40 + H2 4.326e-40 4.333e-40 -39.364 -39.363 0.001 (0) +O(0) 4.432e-14 + O2 2.207e-14 2.211e-14 -13.656 -13.655 0.001 (0) + O[18O] 8.808e-17 8.823e-17 -16.055 -16.054 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.038 -127.037 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.419 -125.418 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.955 -137.954 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.335 -136.335 0.001 (0) [14C](4) 7.942e-16 H[14C]O3- 6.415e-16 5.869e-16 -15.193 -15.231 -0.039 (0) [14C]O2 1.335e-16 1.337e-16 -15.875 -15.874 0.001 (0) CaH[14C]O3+ 1.355e-17 1.243e-17 -16.868 -16.906 -0.037 (0) - H[14C]O2[18O]- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) - H[14C]O[18O]O- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) H[14C][18O]O2- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) + H[14C]O[18O]O- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) + H[14C]O2[18O]- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) Ca[14C]O3 7.426e-19 7.439e-19 -18.129 -18.129 0.001 (0) [14C]O[18O] 5.551e-19 5.560e-19 -18.256 -18.255 0.001 (0) [14C]O3-2 3.810e-19 2.669e-19 -18.419 -18.574 -0.155 (0) CaH[14C]O2[18O]+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) - CaH[14C]O[18O]O+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) CaH[14C][18O]O2+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) + CaH[14C]O[18O]O+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) Ca[14C]O2[18O] 4.445e-21 4.452e-21 -20.352 -20.351 0.001 (0) H[14C]O[18O]2- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0) H[14C][18O]2O- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0) @@ -41803,29 +41793,29 @@ O(0) 2.860e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.694e-16 - O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) - [18O]2 5.669e-19 5.678e-19 -18.246 -18.246 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 8.826e-17 + O[18O] 8.808e-17 8.823e-17 -16.055 -16.054 0.001 (0) + [18O]2 8.787e-20 8.802e-20 -19.056 -19.055 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.18 -127.04 -2.86 [13C]H4 + [13C]H4(g) -122.56 -125.42 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -135.09 -137.95 -2.86 [14C]H4 + [14C]H4(g) -133.47 -136.33 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.77 -19.06 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41839,14 +41829,14 @@ O(0) 2.860e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.22 -125.08 -2.86 CH4 + CH4(g) -120.60 -123.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.21 -39.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.95 -12.85 -2.89 O2 - O[18O](g) -12.65 -15.55 -2.89 O[18O] + O2(g) -10.76 -13.66 -2.89 O2 + O[18O](g) -13.46 -16.36 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41910,23 +41900,23 @@ Calcite 2.46e-02 R(18O) 1.99520e-03 -4.9887 permil R(13C) 1.11380e-02 -3.7752 permil - R(14C) 1.33751e-13 11.374 pmc + R(14C) 1.33752e-13 11.375 pmc R(18O) H2O(l) 1.99519e-03 -4.9903 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9903 permil R(13C) CO2(aq) 1.10583e-02 -10.905 permil - R(14C) CO2(aq) 1.31842e-13 11.212 pmc + R(14C) CO2(aq) 1.31843e-13 11.212 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9903 permil R(13C) HCO3- 1.11545e-02 -2.2998 permil - R(14C) HCO3- 1.34146e-13 11.408 pmc + R(14C) HCO3- 1.34147e-13 11.408 pmc R(18O) CO3-2 1.99519e-03 -4.9903 permil R(13C) CO3-2 1.11385e-02 -3.7315 permil - R(14C) CO3-2 1.33761e-13 11.375 pmc + R(14C) CO3-2 1.33762e-13 11.375 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11766e-02 -0.32366 permil - R(14C) Calcite 1.34678e-13 11.453 pmc + R(14C) Calcite 1.34679e-13 11.453 pmc --------------------------------Isotope Alphas--------------------------------- @@ -41936,12 +41926,12 @@ Calcite 2.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2834e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6622e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7435e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41961,14 +41951,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.331 Adjusted to redox equilibrium + pe = 11.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41983,13 +41973,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.162 -125.162 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.978 -123.978 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -41998,9 +41988,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42008,23 +41998,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.252e-40 - H2 1.626e-40 1.629e-40 -39.789 -39.788 0.001 (0) -O(0) 3.137e-13 - O2 1.562e-13 1.565e-13 -12.806 -12.805 0.001 (0) - O[18O] 6.235e-16 6.245e-16 -15.205 -15.204 0.001 (0) +H(0) 6.429e-40 + H2 3.215e-40 3.220e-40 -39.493 -39.492 0.001 (0) +O(0) 8.028e-14 + O2 3.998e-14 4.004e-14 -13.398 -13.397 0.001 (0) + O[18O] 1.595e-16 1.598e-16 -15.797 -15.796 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.119 -127.118 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.935 -125.934 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0) @@ -42033,56 +42023,56 @@ O(0) 3.137e-13 CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.042 -138.042 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.858 -136.858 0.001 (0) [14C](4) 7.811e-16 H[14C]O3- 6.310e-16 5.772e-16 -15.200 -15.239 -0.039 (0) [14C]O2 1.313e-16 1.315e-16 -15.882 -15.881 0.001 (0) CaH[14C]O3+ 1.332e-17 1.222e-17 -16.875 -16.913 -0.037 (0) - H[14C]O2[18O]- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) H[14C][18O]O2- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) + H[14C]O2[18O]- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) Ca[14C]O3 7.304e-19 7.316e-19 -18.136 -18.136 0.001 (0) [14C]O[18O] 5.459e-19 5.468e-19 -18.263 -18.262 0.001 (0) [14C]O3-2 3.747e-19 2.625e-19 -18.426 -18.581 -0.155 (0) CaH[14C]O2[18O]+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) - CaH[14C]O[18O]O+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) CaH[14C][18O]O2+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) + CaH[14C]O[18O]O+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) Ca[14C]O2[18O] 4.372e-21 4.379e-21 -20.359 -20.359 0.001 (0) - H[14C]O[18O]2- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) H[14C][18O]2O- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) H[14C][18O]O[18O]- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) + H[14C]O[18O]2- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) [14C]O2[18O]-2 2.243e-21 1.571e-21 -20.649 -20.804 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.247e-16 - O[18O] 6.235e-16 6.245e-16 -15.205 -15.204 0.001 (0) - [18O]2 6.220e-19 6.230e-19 -18.206 -18.206 0.001 (0) +[18O](0) 1.598e-16 + O[18O] 1.595e-16 1.598e-16 -15.797 -15.796 0.001 (0) + [18O]2 1.591e-19 1.594e-19 -18.798 -18.797 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.26 -127.12 -2.86 [13C]H4 + [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -135.18 -138.04 -2.86 [14C]H4 + [14C]H4(g) -134.00 -136.86 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42096,14 +42086,14 @@ O(0) 3.137e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.30 -125.16 -2.86 CH4 + CH4(g) -121.12 -123.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.64 -39.79 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.91 -12.81 -2.89 O2 - O[18O](g) -12.61 -15.51 -2.89 O[18O] + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42167,23 +42157,23 @@ Calcite 2.51e-02 R(18O) 1.99520e-03 -4.9886 permil R(13C) 1.11384e-02 -3.7366 permil - R(14C) 1.31587e-13 11.19 pmc + R(14C) 1.31588e-13 11.19 pmc R(18O) H2O(l) 1.99519e-03 -4.9901 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9901 permil R(13C) CO2(aq) 1.10587e-02 -10.866 permil - R(14C) CO2(aq) 1.29709e-13 11.031 pmc + R(14C) CO2(aq) 1.29710e-13 11.031 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9901 permil R(13C) HCO3- 1.11549e-02 -2.2611 permil - R(14C) HCO3- 1.31975e-13 11.223 pmc + R(14C) HCO3- 1.31976e-13 11.224 pmc R(18O) CO3-2 1.99519e-03 -4.9901 permil R(13C) CO3-2 1.11389e-02 -3.6929 permil - R(14C) CO3-2 1.31597e-13 11.191 pmc + R(14C) CO3-2 1.31598e-13 11.191 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11770e-02 -0.28493 permil - R(14C) Calcite 1.32499e-13 11.268 pmc + R(14C) Calcite 1.32500e-13 11.268 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42193,12 +42183,12 @@ Calcite 2.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2371e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6366e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6487e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42218,14 +42208,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.330 Adjusted to redox equilibrium + pe = 11.196 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42240,24 +42230,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.154 -125.154 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.079 -124.079 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42265,81 +42255,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.267e-40 - H2 1.634e-40 1.636e-40 -39.787 -39.786 0.001 (0) -O(0) 3.108e-13 - O2 1.548e-13 1.551e-13 -12.810 -12.810 0.001 (0) - O[18O] 6.177e-16 6.187e-16 -15.209 -15.209 0.001 (0) +H(0) 6.067e-40 + H2 3.033e-40 3.038e-40 -39.518 -39.517 0.001 (0) +O(0) 9.016e-14 + O2 4.490e-14 4.498e-14 -13.348 -13.347 0.001 (0) + O[18O] 1.792e-16 1.795e-16 -15.747 -15.746 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.111 -127.110 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.036 -126.035 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.041 -138.041 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.966 -136.966 0.001 (0) [14C](4) 7.685e-16 H[14C]O3- 6.208e-16 5.679e-16 -15.207 -15.246 -0.039 (0) [14C]O2 1.292e-16 1.294e-16 -15.889 -15.888 0.001 (0) CaH[14C]O3+ 1.311e-17 1.202e-17 -16.882 -16.920 -0.037 (0) - H[14C]O2[18O]- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) - H[14C]O[18O]O- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) H[14C][18O]O2- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) + H[14C]O[18O]O- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) + H[14C]O2[18O]- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) Ca[14C]O3 7.186e-19 7.198e-19 -18.144 -18.143 0.001 (0) [14C]O[18O] 5.371e-19 5.380e-19 -18.270 -18.269 0.001 (0) [14C]O3-2 3.686e-19 2.582e-19 -18.433 -18.588 -0.155 (0) CaH[14C]O2[18O]+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) - CaH[14C]O[18O]O+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) CaH[14C][18O]O2+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) + CaH[14C]O[18O]O+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) Ca[14C]O2[18O] 4.301e-21 4.308e-21 -20.366 -20.366 0.001 (0) + H[14C][18O]O[18O]- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) H[14C]O[18O]2- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) H[14C][18O]2O- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) - H[14C][18O]O[18O]- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) [14C]O2[18O]-2 2.206e-21 1.546e-21 -20.656 -20.811 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.189e-16 - O[18O] 6.177e-16 6.187e-16 -15.209 -15.209 0.001 (0) - [18O]2 6.162e-19 6.172e-19 -18.210 -18.210 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.795e-16 + O[18O] 1.792e-16 1.795e-16 -15.747 -15.746 0.001 (0) + [18O]2 1.787e-19 1.790e-19 -18.748 -18.747 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.25 -127.11 -2.86 [13C]H4 + [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -135.18 -138.04 -2.86 [14C]H4 + [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] - [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + [18O]2(g) -16.46 -18.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42353,14 +42343,14 @@ O(0) 3.108e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.29 -125.15 -2.86 CH4 + CH4(g) -121.22 -124.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.64 -39.79 -3.15 H2 + H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.81 -2.89 O2 - O[18O](g) -12.62 -15.51 -2.89 O[18O] + O2(g) -10.45 -13.35 -2.89 O2 + O[18O](g) -13.15 -16.05 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42424,7 +42414,7 @@ Calcite 2.56e-02 R(18O) 1.99520e-03 -4.9885 permil R(13C) 1.11388e-02 -3.6992 permil - R(14C) 1.29492e-13 11.012 pmc + R(14C) 1.29493e-13 11.012 pmc R(18O) H2O(l) 1.99519e-03 -4.99 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil @@ -42434,13 +42424,13 @@ Calcite 2.56e-02 R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.99 permil R(13C) HCO3- 1.11553e-02 -2.2237 permil - R(14C) HCO3- 1.29874e-13 11.045 pmc + R(14C) HCO3- 1.29875e-13 11.045 pmc R(18O) CO3-2 1.99519e-03 -4.99 permil R(13C) CO3-2 1.11393e-02 -3.6556 permil - R(14C) CO3-2 1.29502e-13 11.013 pmc + R(14C) CO3-2 1.29503e-13 11.013 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11774e-02 -0.24743 permil - R(14C) Calcite 1.30389e-13 11.089 pmc + R(14C) Calcite 1.30390e-13 11.089 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42450,12 +42440,12 @@ Calcite 2.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7139e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7258e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42475,14 +42465,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.338 Adjusted to redox equilibrium + pe = 11.199 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42497,14 +42487,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.218 -125.218 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.103 -124.102 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -42512,9 +42502,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42522,50 +42512,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.149e-40 - H2 1.575e-40 1.577e-40 -39.803 -39.802 0.001 (0) -O(0) 3.346e-13 - O2 1.666e-13 1.669e-13 -12.778 -12.778 0.001 (0) - O[18O] 6.649e-16 6.660e-16 -15.177 -15.177 0.001 (0) +H(0) 5.985e-40 + H2 2.992e-40 2.997e-40 -39.524 -39.523 0.001 (0) +O(0) 9.265e-14 + O2 4.614e-14 4.622e-14 -13.336 -13.335 0.001 (0) + O[18O] 1.841e-16 1.844e-16 -15.735 -15.734 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.174 -127.174 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.059 -126.058 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.112 -138.112 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.997 -136.996 0.001 (0) [14C](4) 7.562e-16 H[14C]O3- 6.109e-16 5.589e-16 -15.214 -15.253 -0.039 (0) [14C]O2 1.271e-16 1.273e-16 -15.896 -15.895 0.001 (0) CaH[14C]O3+ 1.290e-17 1.183e-17 -16.889 -16.927 -0.037 (0) - H[14C]O2[18O]- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) - H[14C]O[18O]O- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) H[14C][18O]O2- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) + H[14C]O[18O]O- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) + H[14C]O2[18O]- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) Ca[14C]O3 7.072e-19 7.083e-19 -18.150 -18.150 0.001 (0) [14C]O[18O] 5.286e-19 5.294e-19 -18.277 -18.276 0.001 (0) [14C]O3-2 3.628e-19 2.541e-19 -18.440 -18.595 -0.155 (0) CaH[14C]O2[18O]+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) - CaH[14C]O[18O]O+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) CaH[14C][18O]O2+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) + CaH[14C]O[18O]O+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) Ca[14C]O2[18O] 4.233e-21 4.240e-21 -20.373 -20.373 0.001 (0) H[14C]O[18O]2- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0) H[14C][18O]2O- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0) @@ -42574,29 +42564,29 @@ O(0) 3.346e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.662e-16 - O[18O] 6.649e-16 6.660e-16 -15.177 -15.177 0.001 (0) - [18O]2 6.633e-19 6.644e-19 -18.178 -18.178 0.001 (0) +[18O](0) 1.845e-16 + O[18O] 1.841e-16 1.844e-16 -15.735 -15.734 0.001 (0) + [18O]2 1.837e-19 1.840e-19 -18.736 -18.735 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.31 -127.17 -2.86 [13C]H4 + [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -135.25 -138.11 -2.86 [14C]H4 + [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -15.89 -18.18 -2.29 [18O]2 + [18O]2(g) -16.44 -18.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42610,14 +42600,14 @@ O(0) 3.346e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.36 -125.22 -2.86 CH4 + CH4(g) -121.24 -124.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.65 -39.80 -3.15 H2 + H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.89 -12.78 -2.89 O2 - O[18O](g) -12.59 -15.48 -2.89 O[18O] + O2(g) -10.44 -13.34 -2.89 O2 + O[18O](g) -13.14 -16.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42681,23 +42671,23 @@ Calcite 2.61e-02 R(18O) 1.99520e-03 -4.9883 permil R(13C) 1.11392e-02 -3.663 permil - R(14C) 1.27462e-13 10.84 pmc + R(14C) 1.27463e-13 10.84 pmc R(18O) H2O(l) 1.99519e-03 -4.9898 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9898 permil R(13C) CO2(aq) 1.10595e-02 -10.793 permil - R(14C) CO2(aq) 1.25643e-13 10.685 pmc + R(14C) CO2(aq) 1.25644e-13 10.685 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9898 permil R(13C) HCO3- 1.11557e-02 -2.1874 permil - R(14C) HCO3- 1.27839e-13 10.872 pmc + R(14C) HCO3- 1.27840e-13 10.872 pmc R(18O) CO3-2 1.99519e-03 -4.9898 permil R(13C) CO3-2 1.11397e-02 -3.6194 permil - R(14C) CO3-2 1.27472e-13 10.841 pmc + R(14C) CO3-2 1.27473e-13 10.841 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11778e-02 -0.2111 permil - R(14C) Calcite 1.28346e-13 10.915 pmc + R(14C) Calcite 1.28347e-13 10.915 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42707,12 +42697,12 @@ Calcite 2.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7748e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7224e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42732,14 +42722,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.339 Adjusted to redox equilibrium + pe = 11.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42754,24 +42744,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.222 -125.222 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.976 -123.976 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42779,23 +42769,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.142e-40 - H2 1.571e-40 1.574e-40 -39.804 -39.803 0.001 (0) -O(0) 3.361e-13 - O2 1.674e-13 1.677e-13 -12.776 -12.776 0.001 (0) - O[18O] 6.680e-16 6.691e-16 -15.175 -15.175 0.001 (0) +H(0) 6.437e-40 + H2 3.219e-40 3.224e-40 -39.492 -39.492 0.001 (0) +O(0) 8.008e-14 + O2 3.988e-14 3.995e-14 -13.399 -13.399 0.001 (0) + O[18O] 1.591e-16 1.594e-16 -15.798 -15.798 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.179 -127.178 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.932 -125.932 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) @@ -42804,56 +42794,56 @@ O(0) 3.361e-13 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.123 -138.122 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.877 -136.876 0.001 (0) [14C](4) 7.444e-16 H[14C]O3- 6.013e-16 5.501e-16 -15.221 -15.260 -0.039 (0) [14C]O2 1.251e-16 1.253e-16 -15.903 -15.902 0.001 (0) CaH[14C]O3+ 1.270e-17 1.165e-17 -16.896 -16.934 -0.037 (0) - H[14C]O2[18O]- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) - H[14C]O[18O]O- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) H[14C][18O]O2- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) + H[14C]O[18O]O- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) + H[14C]O2[18O]- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) Ca[14C]O3 6.961e-19 6.972e-19 -18.157 -18.157 0.001 (0) [14C]O[18O] 5.203e-19 5.211e-19 -18.284 -18.283 0.001 (0) [14C]O3-2 3.571e-19 2.501e-19 -18.447 -18.602 -0.155 (0) CaH[14C]O2[18O]+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) - CaH[14C]O[18O]O+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) CaH[14C][18O]O2+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) + CaH[14C]O[18O]O+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) Ca[14C]O2[18O] 4.166e-21 4.173e-21 -20.380 -20.380 0.001 (0) - H[14C]O[18O]2- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) H[14C][18O]2O- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) H[14C][18O]O[18O]- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) + H[14C]O[18O]2- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) [14C]O2[18O]-2 2.137e-21 1.497e-21 -20.670 -20.825 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.693e-16 - O[18O] 6.680e-16 6.691e-16 -15.175 -15.175 0.001 (0) - [18O]2 6.664e-19 6.675e-19 -18.176 -18.176 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.595e-16 + O[18O] 1.591e-16 1.594e-16 -15.798 -15.798 0.001 (0) + [18O]2 1.588e-19 1.590e-19 -18.799 -18.799 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.32 -127.18 -2.86 [13C]H4 + [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -135.26 -138.12 -2.86 [14C]H4 + [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -15.89 -18.18 -2.29 [18O]2 + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42867,14 +42857,14 @@ O(0) 3.361e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.36 -125.22 -2.86 CH4 + CH4(g) -121.12 -123.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.65 -39.80 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.88 -12.78 -2.89 O2 - O[18O](g) -12.58 -15.48 -2.89 O[18O] + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42930,7 +42920,7 @@ Calcite 2.66e-02 Ca[14C]O3(s) 3.30e-15 1.14e-17 1.24e-13 Ca[14C]O2[18O](s) 2.03e-17 7.01e-20 7.65e-16 Ca[14C]O[18O]2(s) 4.17e-20 1.44e-22 1.57e-18 - Ca[14C][18O]3(s) 2.85e-23 9.84e-26 1.07e-21 + Ca[14C][18O]3(s) 2.85e-23 9.85e-26 1.07e-21 --------------------------------Isotope Ratios--------------------------------- @@ -42944,17 +42934,17 @@ Calcite 2.66e-02 R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9897 permil R(13C) CO2(aq) 1.10599e-02 -10.759 permil - R(14C) CO2(aq) 1.23704e-13 10.52 pmc + R(14C) CO2(aq) 1.23705e-13 10.52 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9897 permil R(13C) HCO3- 1.11561e-02 -2.1523 permil - R(14C) HCO3- 1.25866e-13 10.704 pmc + R(14C) HCO3- 1.25867e-13 10.704 pmc R(18O) CO3-2 1.99519e-03 -4.9897 permil R(13C) CO3-2 1.11401e-02 -3.5843 permil - R(14C) CO3-2 1.25505e-13 10.673 pmc + R(14C) CO3-2 1.25506e-13 10.673 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11782e-02 -0.1759 permil - R(14C) Calcite 1.26365e-13 10.746 pmc + R(14C) Calcite 1.26366e-13 10.746 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42964,12 +42954,12 @@ Calcite 2.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.268e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7072e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7211e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42989,14 +42979,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.319 Adjusted to redox equilibrium + pe = 11.067 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43011,14 +43001,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.067 -125.066 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.049 -123.048 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -43026,9 +43016,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43036,81 +43026,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.437e-40 - H2 1.718e-40 1.721e-40 -39.765 -39.764 0.001 (0) -O(0) 2.810e-13 - O2 1.399e-13 1.402e-13 -12.854 -12.853 0.001 (0) - O[18O] 5.584e-16 5.593e-16 -15.253 -15.252 0.001 (0) +H(0) 1.098e-39 + H2 5.489e-40 5.498e-40 -39.261 -39.260 0.001 (0) +O(0) 2.754e-14 + O2 1.371e-14 1.374e-14 -13.863 -13.862 0.001 (0) + O[18O] 5.472e-17 5.481e-17 -16.262 -16.261 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.023 -127.022 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.005 -125.005 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.974 -137.973 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.957 -135.956 0.001 (0) [14C](4) 7.329e-16 H[14C]O3- 5.920e-16 5.416e-16 -15.228 -15.266 -0.039 (0) [14C]O2 1.232e-16 1.234e-16 -15.909 -15.909 0.001 (0) CaH[14C]O3+ 1.250e-17 1.147e-17 -16.903 -16.941 -0.037 (0) - H[14C]O2[18O]- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) - H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) H[14C][18O]O2- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) + H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) + H[14C]O2[18O]- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) Ca[14C]O3 6.853e-19 6.865e-19 -18.164 -18.163 0.001 (0) - [14C]O[18O] 5.122e-19 5.131e-19 -18.291 -18.290 0.001 (0) + [14C]O[18O] 5.123e-19 5.131e-19 -18.291 -18.290 0.001 (0) [14C]O3-2 3.516e-19 2.463e-19 -18.454 -18.609 -0.155 (0) CaH[14C]O2[18O]+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) - CaH[14C]O[18O]O+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) CaH[14C][18O]O2+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) + CaH[14C]O[18O]O+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) Ca[14C]O2[18O] 4.102e-21 4.109e-21 -20.387 -20.386 0.001 (0) + H[14C][18O]O[18O]- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) H[14C]O[18O]2- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) H[14C][18O]2O- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) - H[14C][18O]O[18O]- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) [14C]O2[18O]-2 2.104e-21 1.474e-21 -20.677 -20.831 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.595e-16 - O[18O] 5.584e-16 5.593e-16 -15.253 -15.252 0.001 (0) - [18O]2 5.570e-19 5.579e-19 -18.254 -18.253 0.001 (0) +[18O](0) 5.483e-17 + O[18O] 5.472e-17 5.481e-17 -16.262 -16.261 0.001 (0) + [18O]2 5.459e-20 5.468e-20 -19.263 -19.262 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.16 -127.02 -2.86 [13C]H4 + [13C]H4(g) -122.14 -125.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -135.11 -137.97 -2.86 [14C]H4 + [14C]H4(g) -133.10 -135.96 -2.86 [14C]H4 [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.97 -19.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43124,14 +43114,14 @@ O(0) 2.810e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -120.19 -123.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.11 -39.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.97 -13.86 -2.89 O2 + O[18O](g) -13.67 -16.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43208,10 +43198,10 @@ Calcite 2.71e-02 R(14C) HCO3- 1.23954e-13 10.541 pmc R(18O) CO3-2 1.99519e-03 -4.9896 permil R(13C) CO3-2 1.11405e-02 -3.5503 permil - R(14C) CO3-2 1.23598e-13 10.511 pmc + R(14C) CO3-2 1.23599e-13 10.511 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11786e-02 -0.14176 permil - R(14C) Calcite 1.24445e-13 10.583 pmc + R(14C) Calcite 1.24446e-13 10.583 pmc --------------------------------Isotope Alphas--------------------------------- @@ -43221,12 +43211,12 @@ Calcite 2.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2264e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.246e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6704e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5489e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43240,20 +43230,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.506e-05 6.487e-05 - [14C] 7.217e-16 7.196e-16 + [14C] 7.218e-16 7.196e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.303 Adjusted to redox equilibrium + pe = 10.853 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43268,24 +43258,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.937 -124.936 0.001 (0) + CH4 0.000e+00 0.000e+00 -121.334 -121.333 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43293,50 +43283,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.703e-40 - H2 1.852e-40 1.855e-40 -39.732 -39.732 0.001 (0) -O(0) 2.419e-13 - O2 1.205e-13 1.207e-13 -12.919 -12.918 0.001 (0) - O[18O] 4.808e-16 4.816e-16 -15.318 -15.317 0.001 (0) +H(0) 2.946e-39 + H2 1.473e-39 1.475e-39 -38.832 -38.831 0.001 (0) +O(0) 3.823e-15 + O2 1.904e-15 1.907e-15 -14.720 -14.720 0.001 (0) + O[18O] 7.598e-18 7.611e-18 -17.119 -17.119 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.893 -126.892 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -123.290 -123.290 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.851 -137.850 0.001 (0) -[14C](4) 7.217e-16 + [14C]H4 0.000e+00 0.000e+00 -134.248 -134.248 0.001 (0) +[14C](4) 7.218e-16 H[14C]O3- 5.830e-16 5.334e-16 -15.234 -15.273 -0.039 (0) [14C]O2 1.213e-16 1.215e-16 -15.916 -15.915 0.001 (0) CaH[14C]O3+ 1.231e-17 1.129e-17 -16.910 -16.947 -0.037 (0) - H[14C]O2[18O]- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) - H[14C]O[18O]O- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) H[14C][18O]O2- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) + H[14C]O[18O]O- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) + H[14C]O2[18O]- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) Ca[14C]O3 6.749e-19 6.760e-19 -18.171 -18.170 0.001 (0) [14C]O[18O] 5.045e-19 5.053e-19 -18.297 -18.296 0.001 (0) [14C]O3-2 3.462e-19 2.425e-19 -18.461 -18.615 -0.155 (0) CaH[14C]O2[18O]+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) - CaH[14C]O[18O]O+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) CaH[14C][18O]O2+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) + CaH[14C]O[18O]O+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) Ca[14C]O2[18O] 4.040e-21 4.046e-21 -20.394 -20.393 0.001 (0) H[14C]O[18O]2- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0) H[14C][18O]2O- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0) @@ -43345,29 +43335,29 @@ O(0) 2.419e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.817e-16 - O[18O] 4.808e-16 4.816e-16 -15.318 -15.317 0.001 (0) - [18O]2 4.796e-19 4.804e-19 -18.319 -18.318 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 7.613e-18 + O[18O] 7.598e-18 7.611e-18 -17.119 -17.119 0.001 (0) + [18O]2 7.580e-21 7.592e-21 -20.120 -20.120 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.03 -126.89 -2.86 [13C]H4 + [13C]H4(g) -120.43 -123.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -134.99 -137.85 -2.86 [14C]H4 + [14C]H4(g) -131.39 -134.25 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -16.03 -18.32 -2.29 [18O]2 + [18O]2(g) -17.83 -20.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43381,14 +43371,14 @@ O(0) 2.419e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.08 -124.94 -2.86 CH4 + CH4(g) -118.47 -121.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -35.68 -38.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.03 -12.92 -2.89 O2 - O[18O](g) -12.73 -15.62 -2.89 O[18O] + O2(g) -11.83 -14.72 -2.89 O2 + O[18O](g) -14.53 -17.42 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43458,17 +43448,17 @@ Calcite 2.76e-02 R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99520e-03 -4.9894 permil R(13C) CO2(aq) 1.10607e-02 -10.692 permil - R(14C) CO2(aq) 1.20001e-13 10.205 pmc + R(14C) CO2(aq) 1.20002e-13 10.205 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9894 permil R(13C) HCO3- 1.11569e-02 -2.0852 permil - R(14C) HCO3- 1.22098e-13 10.383 pmc + R(14C) HCO3- 1.22099e-13 10.384 pmc R(18O) CO3-2 1.99520e-03 -4.9894 permil R(13C) CO3-2 1.11409e-02 -3.5173 permil - R(14C) CO3-2 1.21748e-13 10.354 pmc + R(14C) CO3-2 1.21749e-13 10.354 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11790e-02 -0.10865 permil - R(14C) Calcite 1.22582e-13 10.425 pmc + R(14C) Calcite 1.22583e-13 10.425 pmc --------------------------------Isotope Alphas--------------------------------- @@ -43478,12 +43468,12 @@ Calcite 2.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5581e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6396e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43503,14 +43493,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.297 Adjusted to redox equilibrium + pe = 11.471 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43525,13 +43515,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.886 -124.886 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.284 -126.283 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -43540,9 +43530,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43550,23 +43540,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.812e-40 - H2 1.906e-40 1.909e-40 -39.720 -39.719 0.001 (0) -O(0) 2.283e-13 - O2 1.137e-13 1.139e-13 -12.944 -12.944 0.001 (0) - O[18O] 4.537e-16 4.545e-16 -15.343 -15.342 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.069 -40.068 0.001 (0) +O(0) 1.141e-12 + O2 5.681e-13 5.691e-13 -12.246 -12.245 0.001 (0) + O[18O] 2.267e-15 2.271e-15 -14.645 -14.644 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.842 -126.842 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.240 -128.239 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -43575,56 +43565,56 @@ O(0) 2.283e-13 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.807 -137.806 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.204 -139.204 0.001 (0) [14C](4) 7.109e-16 H[14C]O3- 5.743e-16 5.254e-16 -15.241 -15.280 -0.039 (0) [14C]O2 1.195e-16 1.197e-16 -15.923 -15.922 0.001 (0) CaH[14C]O3+ 1.213e-17 1.112e-17 -16.916 -16.954 -0.037 (0) - H[14C]O2[18O]- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) - H[14C]O[18O]O- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) H[14C][18O]O2- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) + H[14C]O[18O]O- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) + H[14C]O2[18O]- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) Ca[14C]O3 6.648e-19 6.659e-19 -18.177 -18.177 0.001 (0) [14C]O[18O] 4.969e-19 4.977e-19 -18.304 -18.303 0.001 (0) [14C]O3-2 3.410e-19 2.389e-19 -18.467 -18.622 -0.155 (0) CaH[14C]O2[18O]+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) - CaH[14C]O[18O]O+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) CaH[14C][18O]O2+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) + CaH[14C]O[18O]O+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) Ca[14C]O2[18O] 3.979e-21 3.986e-21 -20.400 -20.399 0.001 (0) - H[14C]O[18O]2- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) H[14C][18O]2O- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) H[14C][18O]O[18O]- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) + H[14C]O[18O]2- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) [14C]O2[18O]-2 2.041e-21 1.430e-21 -20.690 -20.845 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.546e-16 - O[18O] 4.537e-16 4.545e-16 -15.343 -15.342 0.001 (0) - [18O]2 4.526e-19 4.534e-19 -18.344 -18.344 0.001 (0) +[18O](0) 2.272e-15 + O[18O] 2.267e-15 2.271e-15 -14.645 -14.644 0.001 (0) + [18O]2 2.262e-18 2.265e-18 -17.646 -17.645 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 + [13C]H4(g) -125.38 -128.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -134.95 -137.81 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -16.05 -18.34 -2.29 [18O]2 + [18O]2(g) -15.35 -17.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43638,14 +43628,14 @@ O(0) 2.283e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.03 -124.89 -2.86 CH4 + CH4(g) -123.42 -126.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 + H2(g) -36.92 -40.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.05 -12.94 -2.89 O2 - O[18O](g) -12.75 -15.64 -2.89 O[18O] + O2(g) -9.35 -12.24 -2.89 O2 + O[18O](g) -12.05 -14.94 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43709,13 +43699,13 @@ Calcite 2.81e-02 R(18O) 1.99520e-03 -4.9878 permil R(13C) 1.11407e-02 -3.5289 permil - R(14C) 1.19943e-13 10.2 pmc + R(14C) 1.19944e-13 10.2 pmc R(18O) H2O(l) 1.99520e-03 -4.9893 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9893 permil R(13C) CO2(aq) 1.10610e-02 -10.66 permil - R(14C) CO2(aq) 1.18231e-13 10.055 pmc + R(14C) CO2(aq) 1.18232e-13 10.055 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9893 permil R(13C) HCO3- 1.11572e-02 -2.0531 permil @@ -43735,12 +43725,12 @@ Calcite 2.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6709e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.685e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43760,14 +43750,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.306 Adjusted to redox equilibrium + pe = 11.472 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43782,24 +43772,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.963 -124.962 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.291 -126.290 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43807,81 +43797,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.648e-40 - H2 1.824e-40 1.827e-40 -39.739 -39.738 0.001 (0) -O(0) 2.494e-13 - O2 1.242e-13 1.244e-13 -12.906 -12.905 0.001 (0) - O[18O] 4.956e-16 4.964e-16 -15.305 -15.304 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.071 -40.070 0.001 (0) +O(0) 1.150e-12 + O2 5.728e-13 5.738e-13 -12.242 -12.241 0.001 (0) + O[18O] 2.286e-15 2.290e-15 -14.641 -14.640 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.919 -126.918 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.247 -128.246 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.890 -137.890 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.218 -139.217 0.001 (0) [14C](4) 7.005e-16 H[14C]O3- 5.658e-16 5.177e-16 -15.247 -15.286 -0.039 (0) [14C]O2 1.177e-16 1.179e-16 -15.929 -15.928 0.001 (0) CaH[14C]O3+ 1.195e-17 1.096e-17 -16.923 -16.960 -0.037 (0) - H[14C]O2[18O]- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) - H[14C]O[18O]O- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) H[14C][18O]O2- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) + H[14C]O[18O]O- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) + H[14C]O2[18O]- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) Ca[14C]O3 6.550e-19 6.561e-19 -18.184 -18.183 0.001 (0) [14C]O[18O] 4.896e-19 4.904e-19 -18.310 -18.309 0.001 (0) [14C]O3-2 3.360e-19 2.354e-19 -18.474 -18.628 -0.155 (0) CaH[14C]O2[18O]+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) - CaH[14C]O[18O]O+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) CaH[14C][18O]O2+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) + CaH[14C]O[18O]O+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) Ca[14C]O2[18O] 3.921e-21 3.927e-21 -20.407 -20.406 0.001 (0) + H[14C][18O]O[18O]- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) H[14C]O[18O]2- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) H[14C][18O]2O- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) - H[14C][18O]O[18O]- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) [14C]O2[18O]-2 2.011e-21 1.409e-21 -20.697 -20.851 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.966e-16 - O[18O] 4.956e-16 4.964e-16 -15.305 -15.304 0.001 (0) - [18O]2 4.944e-19 4.952e-19 -18.306 -18.305 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.290e-15 + O[18O] 2.286e-15 2.290e-15 -14.641 -14.640 0.001 (0) + [18O]2 2.280e-18 2.284e-18 -17.642 -17.641 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.06 -126.92 -2.86 [13C]H4 + [13C]H4(g) -125.39 -128.25 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -135.03 -137.89 -2.86 [14C]H4 + [14C]H4(g) -136.36 -139.22 -2.86 [14C]H4 [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -16.01 -18.31 -2.29 [18O]2 + [18O]2(g) -15.35 -17.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43895,14 +43885,14 @@ O(0) 2.494e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.10 -124.96 -2.86 CH4 + CH4(g) -123.43 -126.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.59 -39.74 -3.15 H2 + H2(g) -36.92 -40.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.01 -12.91 -2.89 O2 - O[18O](g) -12.71 -15.61 -2.89 O[18O] + O2(g) -9.35 -12.24 -2.89 O2 + O[18O](g) -12.05 -14.94 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43966,23 +43956,23 @@ Calcite 2.86e-02 R(18O) 1.99520e-03 -4.9876 permil R(13C) 1.11411e-02 -3.4978 permil - R(14C) 1.18200e-13 10.052 pmc + R(14C) 1.18201e-13 10.052 pmc R(18O) H2O(l) 1.99520e-03 -4.9891 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9891 permil R(13C) CO2(aq) 1.10614e-02 -10.629 permil - R(14C) CO2(aq) 1.16513e-13 9.9085 pmc + R(14C) CO2(aq) 1.16514e-13 9.9086 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9891 permil R(13C) HCO3- 1.11576e-02 -2.022 permil - R(14C) HCO3- 1.18549e-13 10.082 pmc + R(14C) HCO3- 1.18550e-13 10.082 pmc R(18O) CO3-2 1.99520e-03 -4.9891 permil R(13C) CO3-2 1.11416e-02 -3.4541 permil - R(14C) CO3-2 1.18209e-13 10.053 pmc + R(14C) CO3-2 1.18210e-13 10.053 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.11797e-02 -0.045306 permil - R(14C) Calcite 1.19019e-13 10.122 pmc + R(13C) Calcite 1.11797e-02 -0.045305 permil + R(14C) Calcite 1.19020e-13 10.122 pmc --------------------------------Isotope Alphas--------------------------------- @@ -43992,12 +43982,12 @@ Calcite 2.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2525e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2382e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7006e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6469e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44017,14 +44007,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.290 Adjusted to redox equilibrium + pe = 11.470 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44039,14 +44029,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.835 -124.834 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.270 -126.269 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -44054,9 +44044,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44064,50 +44054,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.927e-40 - H2 1.963e-40 1.967e-40 -39.707 -39.706 0.001 (0) -O(0) 2.152e-13 - O2 1.072e-13 1.073e-13 -12.970 -12.969 0.001 (0) - O[18O] 4.276e-16 4.283e-16 -15.369 -15.368 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.066 -40.065 0.001 (0) +O(0) 1.123e-12 + O2 5.593e-13 5.602e-13 -12.252 -12.252 0.001 (0) + O[18O] 2.232e-15 2.235e-15 -14.651 -14.651 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.791 -126.790 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.226 -128.225 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.768 -137.768 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.204 -139.203 0.001 (0) [14C](4) 6.903e-16 H[14C]O3- 5.576e-16 5.101e-16 -15.254 -15.292 -0.039 (0) [14C]O2 1.160e-16 1.162e-16 -15.935 -15.935 0.001 (0) CaH[14C]O3+ 1.177e-17 1.080e-17 -16.929 -16.967 -0.037 (0) - H[14C]O2[18O]- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) - H[14C]O[18O]O- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) H[14C][18O]O2- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) + H[14C]O[18O]O- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) + H[14C]O2[18O]- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) Ca[14C]O3 6.455e-19 6.466e-19 -18.190 -18.189 0.001 (0) [14C]O[18O] 4.825e-19 4.833e-19 -18.317 -18.316 0.001 (0) [14C]O3-2 3.311e-19 2.320e-19 -18.480 -18.635 -0.155 (0) CaH[14C]O2[18O]+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) - CaH[14C]O[18O]O+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) CaH[14C][18O]O2+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) + CaH[14C]O[18O]O+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) Ca[14C]O2[18O] 3.864e-21 3.870e-21 -20.413 -20.412 0.001 (0) H[14C]O[18O]2- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0) H[14C][18O]2O- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0) @@ -44116,29 +44106,29 @@ O(0) 2.152e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.285e-16 - O[18O] 4.276e-16 4.283e-16 -15.369 -15.368 0.001 (0) - [18O]2 4.266e-19 4.273e-19 -18.370 -18.369 0.001 (0) +[18O](0) 2.236e-15 + O[18O] 2.232e-15 2.235e-15 -14.651 -14.651 0.001 (0) + [18O]2 2.226e-18 2.230e-18 -17.652 -17.652 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]H4(g) -125.37 -128.23 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -134.91 -137.77 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -15.36 -17.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44152,14 +44142,14 @@ O(0) 2.152e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.97 -124.83 -2.86 CH4 + CH4(g) -123.41 -126.27 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.92 -40.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] + O2(g) -9.36 -12.25 -2.89 O2 + O[18O](g) -12.06 -14.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44223,23 +44213,23 @@ Calcite 2.91e-02 R(18O) 1.99520e-03 -4.9875 permil R(13C) 1.11414e-02 -3.4676 permil - R(14C) 1.16507e-13 9.908 pmc + R(14C) 1.16508e-13 9.9081 pmc R(18O) H2O(l) 1.99520e-03 -4.989 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.989 permil R(13C) CO2(aq) 1.10617e-02 -10.599 permil - R(14C) CO2(aq) 1.14844e-13 9.7666 pmc + R(14C) CO2(aq) 1.14845e-13 9.7667 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.989 permil R(13C) HCO3- 1.11579e-02 -1.9917 permil - R(14C) HCO3- 1.16851e-13 9.9373 pmc + R(14C) HCO3- 1.16852e-13 9.9373 pmc R(18O) CO3-2 1.99520e-03 -4.989 permil R(13C) CO3-2 1.11419e-02 -3.4239 permil - R(14C) CO3-2 1.16516e-13 9.9088 pmc + R(14C) CO3-2 1.16517e-13 9.9088 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.11800e-02 -0.014995 permil - R(14C) Calcite 1.17314e-13 9.9767 pmc + R(13C) Calcite 1.11800e-02 -0.014994 permil + R(14C) Calcite 1.17315e-13 9.9767 pmc --------------------------------Isotope Alphas--------------------------------- @@ -44249,12 +44239,12 @@ Calcite 2.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.26e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2455e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6845e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6968e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44274,14 +44264,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.278 Adjusted to redox equilibrium + pe = 11.468 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44296,24 +44286,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.738 -124.738 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.258 -126.257 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44321,23 +44311,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.151e-40 - H2 2.076e-40 2.079e-40 -39.683 -39.682 0.001 (0) -O(0) 1.925e-13 - O2 9.589e-14 9.604e-14 -13.018 -13.018 0.001 (0) - O[18O] 3.826e-16 3.833e-16 -15.417 -15.417 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.063 -40.062 0.001 (0) +O(0) 1.107e-12 + O2 5.515e-13 5.524e-13 -12.258 -12.258 0.001 (0) + O[18O] 2.201e-15 2.204e-15 -14.657 -14.657 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.694 -126.694 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.214 -128.213 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -44346,56 +44336,56 @@ O(0) 1.925e-13 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.678 -137.677 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.198 -139.197 0.001 (0) [14C](4) 6.804e-16 H[14C]O3- 5.496e-16 5.028e-16 -15.260 -15.299 -0.039 (0) [14C]O2 1.144e-16 1.146e-16 -15.942 -15.941 0.001 (0) CaH[14C]O3+ 1.161e-17 1.065e-17 -16.935 -16.973 -0.037 (0) - H[14C]O2[18O]- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) - H[14C]O[18O]O- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) H[14C][18O]O2- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) - Ca[14C]O3 6.362e-19 6.373e-19 -18.196 -18.196 0.001 (0) + H[14C]O[18O]O- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) + H[14C]O2[18O]- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) + Ca[14C]O3 6.363e-19 6.373e-19 -18.196 -18.196 0.001 (0) [14C]O[18O] 4.756e-19 4.763e-19 -18.323 -18.322 0.001 (0) [14C]O3-2 3.264e-19 2.286e-19 -18.486 -18.641 -0.155 (0) CaH[14C]O2[18O]+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) - CaH[14C]O[18O]O+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) CaH[14C][18O]O2+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) + CaH[14C]O[18O]O+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) Ca[14C]O2[18O] 3.808e-21 3.815e-21 -20.419 -20.419 0.001 (0) - H[14C]O[18O]2- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) H[14C][18O]2O- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) H[14C][18O]O[18O]- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) + H[14C]O[18O]2- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) [14C]O2[18O]-2 1.954e-21 1.369e-21 -20.709 -20.864 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.834e-16 - O[18O] 3.826e-16 3.833e-16 -15.417 -15.417 0.001 (0) - [18O]2 3.817e-19 3.823e-19 -18.418 -18.418 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.205e-15 + O[18O] 2.201e-15 2.204e-15 -14.657 -14.657 0.001 (0) + [18O]2 2.195e-18 2.199e-18 -17.658 -17.658 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 + [13C]H4(g) -125.35 -128.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -134.82 -137.68 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] - [18O]2(g) -16.13 -18.42 -2.29 [18O]2 + [18O]2(g) -15.37 -17.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44409,14 +44399,14 @@ O(0) 1.925e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.88 -124.74 -2.86 CH4 + CH4(g) -123.40 -126.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] + O2(g) -9.37 -12.26 -2.89 O2 + O[18O](g) -12.07 -14.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44486,16 +44476,16 @@ Calcite 2.96e-02 R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9889 permil R(13C) CO2(aq) 1.10620e-02 -10.57 permil - R(14C) CO2(aq) 1.13222e-13 9.6287 pmc + R(14C) CO2(aq) 1.13223e-13 9.6287 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9889 permil R(13C) HCO3- 1.11583e-02 -1.9623 permil - R(14C) HCO3- 1.15201e-13 9.7969 pmc + R(14C) HCO3- 1.15202e-13 9.797 pmc R(18O) CO3-2 1.99520e-03 -4.9889 permil R(13C) CO3-2 1.11422e-02 -3.3946 permil - R(14C) CO3-2 1.14870e-13 9.7688 pmc + R(14C) CO3-2 1.14871e-13 9.7689 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.11804e-02 0.014461 permil + R(13C) Calcite 1.11804e-02 0.014462 permil R(14C) Calcite 1.15658e-13 9.8358 pmc --------------------------------Isotope Alphas--------------------------------- @@ -44506,12 +44496,12 @@ Calcite 2.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2553e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7905e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6654e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44531,14 +44521,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.274 Adjusted to redox equilibrium + pe = 11.469 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44553,14 +44543,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.701 -124.700 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.263 -126.262 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -44568,9 +44558,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44578,81 +44568,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.241e-40 - H2 2.121e-40 2.124e-40 -39.674 -39.673 0.001 (0) -O(0) 1.845e-13 - O2 9.188e-14 9.203e-14 -13.037 -13.036 0.001 (0) - O[18O] 3.666e-16 3.672e-16 -15.436 -15.435 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.064 -40.063 0.001 (0) +O(0) 1.114e-12 + O2 5.546e-13 5.555e-13 -12.256 -12.255 0.001 (0) + O[18O] 2.213e-15 2.217e-15 -14.655 -14.654 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.657 -126.657 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.219 -128.218 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.647 -137.646 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.209 -139.208 0.001 (0) [14C](4) 6.708e-16 - H[14C]O3- 5.418e-16 4.957e-16 -15.266 -15.305 -0.039 (0) + H[14C]O3- 5.419e-16 4.957e-16 -15.266 -15.305 -0.039 (0) [14C]O2 1.127e-16 1.129e-16 -15.948 -15.947 0.001 (0) CaH[14C]O3+ 1.144e-17 1.050e-17 -16.941 -16.979 -0.037 (0) - H[14C]O2[18O]- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) - H[14C]O[18O]O- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) H[14C][18O]O2- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) + H[14C]O[18O]O- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) + H[14C]O2[18O]- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) Ca[14C]O3 6.273e-19 6.283e-19 -18.203 -18.202 0.001 (0) [14C]O[18O] 4.688e-19 4.696e-19 -18.329 -18.328 0.001 (0) [14C]O3-2 3.218e-19 2.254e-19 -18.492 -18.647 -0.155 (0) CaH[14C]O2[18O]+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) - CaH[14C]O[18O]O+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) CaH[14C][18O]O2+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) + CaH[14C]O[18O]O+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) Ca[14C]O2[18O] 3.755e-21 3.761e-21 -20.425 -20.425 0.001 (0) + H[14C][18O]O[18O]- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) H[14C]O[18O]2- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) H[14C][18O]2O- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) - H[14C][18O]O[18O]- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) [14C]O2[18O]-2 1.926e-21 1.349e-21 -20.715 -20.870 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.674e-16 - O[18O] 3.666e-16 3.672e-16 -15.436 -15.435 0.001 (0) - [18O]2 3.657e-19 3.663e-19 -18.437 -18.436 0.001 (0) +[18O](0) 2.217e-15 + O[18O] 2.213e-15 2.217e-15 -14.655 -14.654 0.001 (0) + [18O]2 2.208e-18 2.211e-18 -17.656 -17.655 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 + [13C]H4(g) -125.36 -128.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -134.79 -137.65 -2.86 [14C]H4 + [14C]H4(g) -136.35 -139.21 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + [18O]2(g) -15.37 -17.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44666,14 +44656,14 @@ O(0) 1.845e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.84 -124.70 -2.86 CH4 + CH4(g) -123.40 -126.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.14 -13.04 -2.89 O2 - O[18O](g) -12.84 -15.74 -2.89 O[18O] + O2(g) -9.36 -12.26 -2.89 O2 + O[18O](g) -12.06 -14.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44737,7 +44727,7 @@ Calcite 3.01e-02 R(18O) 1.99520e-03 -4.9872 permil R(13C) 1.11421e-02 -3.4097 permil - R(14C) 1.13262e-13 9.632 pmc + R(14C) 1.13263e-13 9.6321 pmc R(18O) H2O(l) 1.99520e-03 -4.9887 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil @@ -44747,13 +44737,13 @@ Calcite 3.01e-02 R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9887 permil R(13C) HCO3- 1.11586e-02 -1.9337 permil - R(14C) HCO3- 1.13597e-13 9.6605 pmc + R(14C) HCO3- 1.13597e-13 9.6606 pmc R(18O) CO3-2 1.99520e-03 -4.9887 permil R(13C) CO3-2 1.11426e-02 -3.366 permil - R(14C) CO3-2 1.13271e-13 9.6328 pmc + R(14C) CO3-2 1.13272e-13 9.6329 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11807e-02 0.043097 permil - R(14C) Calcite 1.14047e-13 9.6988 pmc + R(14C) Calcite 1.14048e-13 9.6989 pmc --------------------------------Isotope Alphas--------------------------------- @@ -44763,12 +44753,12 @@ Calcite 3.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2908e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6476e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5935e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44788,14 +44778,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.267 Adjusted to redox equilibrium + pe = 11.467 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44810,24 +44800,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.646 -124.645 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.248 -126.247 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44835,50 +44825,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.378e-40 - H2 2.189e-40 2.192e-40 -39.660 -39.659 0.001 (0) -O(0) 1.731e-13 - O2 8.623e-14 8.637e-14 -13.064 -13.064 0.001 (0) - O[18O] 3.441e-16 3.447e-16 -15.463 -15.463 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.060 -40.060 0.001 (0) +O(0) 1.095e-12 + O2 5.454e-13 5.463e-13 -12.263 -12.263 0.001 (0) + O[18O] 2.176e-15 2.180e-15 -14.662 -14.662 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.602 -126.601 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.204 -128.204 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.598 -137.597 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.200 -139.200 0.001 (0) [14C](4) 6.614e-16 H[14C]O3- 5.343e-16 4.888e-16 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) CaH[14C]O3+ 1.128e-17 1.035e-17 -16.948 -16.985 -0.037 (0) - H[14C]O2[18O]- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) H[14C][18O]O2- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) + H[14C]O2[18O]- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) Ca[14C]O3 6.185e-19 6.195e-19 -18.209 -18.208 0.001 (0) [14C]O[18O] 4.623e-19 4.631e-19 -18.335 -18.334 0.001 (0) [14C]O3-2 3.173e-19 2.223e-19 -18.499 -18.653 -0.155 (0) CaH[14C]O2[18O]+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) - CaH[14C]O[18O]O+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) CaH[14C][18O]O2+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) + CaH[14C]O[18O]O+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) Ca[14C]O2[18O] 3.702e-21 3.708e-21 -20.432 -20.431 0.001 (0) H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) @@ -44887,29 +44877,29 @@ O(0) 1.731e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.448e-16 - O[18O] 3.441e-16 3.447e-16 -15.463 -15.463 0.001 (0) - [18O]2 3.433e-19 3.438e-19 -18.464 -18.464 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.181e-15 + O[18O] 2.176e-15 2.180e-15 -14.662 -14.662 0.001 (0) + [18O]2 2.171e-18 2.175e-18 -17.663 -17.663 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.74 -126.60 -2.86 [13C]H4 + [13C]H4(g) -125.34 -128.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + [18O]2(g) -15.37 -17.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44923,14 +44913,14 @@ O(0) 1.731e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.79 -124.65 -2.86 CH4 + CH4(g) -123.39 -126.25 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] + O2(g) -9.37 -12.26 -2.89 O2 + O[18O](g) -12.07 -14.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44994,23 +44984,23 @@ Calcite 3.06e-02 R(18O) 1.99520e-03 -4.9871 permil R(13C) 1.11424e-02 -3.382 permil - R(14C) 1.11706e-13 9.4998 pmc + R(14C) 1.11707e-13 9.4998 pmc R(18O) H2O(l) 1.99520e-03 -4.9886 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9886 permil R(13C) CO2(aq) 1.10626e-02 -10.514 permil - R(14C) CO2(aq) 1.10112e-13 9.3642 pmc + R(14C) CO2(aq) 1.10113e-13 9.3642 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9886 permil R(13C) HCO3- 1.11589e-02 -1.9059 permil - R(14C) HCO3- 1.12036e-13 9.5278 pmc + R(14C) HCO3- 1.12037e-13 9.5279 pmc R(18O) CO3-2 1.99520e-03 -4.9886 permil R(13C) CO3-2 1.11429e-02 -3.3383 permil - R(14C) CO3-2 1.11715e-13 9.5005 pmc + R(14C) CO3-2 1.11716e-13 9.5005 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.11810e-02 0.070946 permil - R(14C) Calcite 1.12481e-13 9.5656 pmc + R(13C) Calcite 1.11810e-02 0.070947 permil + R(14C) Calcite 1.12481e-13 9.5657 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45020,12 +45010,12 @@ Calcite 3.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2807e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7109e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7243e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45045,14 +45035,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.277 Adjusted to redox equilibrium + pe = 11.469 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45067,13 +45057,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.728 -124.728 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.267 -126.267 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -45082,9 +45072,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45092,23 +45082,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.175e-40 - H2 2.087e-40 2.091e-40 -39.680 -39.680 0.001 (0) -O(0) 1.904e-13 - O2 9.481e-14 9.497e-14 -13.023 -13.022 0.001 (0) - O[18O] 3.783e-16 3.790e-16 -15.422 -15.421 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.065 -40.064 0.001 (0) +O(0) 1.120e-12 + O2 5.575e-13 5.584e-13 -12.254 -12.253 0.001 (0) + O[18O] 2.225e-15 2.228e-15 -14.653 -14.652 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.685 -126.684 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.223 -128.223 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -45117,56 +45107,56 @@ O(0) 1.904e-13 CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.687 -137.686 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.225 -139.225 0.001 (0) [14C](4) 6.524e-16 H[14C]O3- 5.270e-16 4.821e-16 -15.278 -15.317 -0.039 (0) [14C]O2 1.097e-16 1.098e-16 -15.960 -15.959 0.001 (0) CaH[14C]O3+ 1.113e-17 1.021e-17 -16.954 -16.991 -0.037 (0) - H[14C]O2[18O]- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) - H[14C]O[18O]O- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) H[14C][18O]O2- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) + H[14C]O[18O]O- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) + H[14C]O2[18O]- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) Ca[14C]O3 6.100e-19 6.110e-19 -18.215 -18.214 0.001 (0) [14C]O[18O] 4.560e-19 4.567e-19 -18.341 -18.340 0.001 (0) [14C]O3-2 3.129e-19 2.192e-19 -18.505 -18.659 -0.155 (0) CaH[14C]O2[18O]+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) - CaH[14C]O[18O]O+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) CaH[14C][18O]O2+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) + CaH[14C]O[18O]O+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) Ca[14C]O2[18O] 3.651e-21 3.657e-21 -20.438 -20.437 0.001 (0) - H[14C]O[18O]2- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) H[14C][18O]2O- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) H[14C][18O]O[18O]- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) + H[14C]O[18O]2- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) [14C]O2[18O]-2 1.873e-21 1.312e-21 -20.727 -20.882 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.791e-16 - O[18O] 3.783e-16 3.790e-16 -15.422 -15.421 0.001 (0) - [18O]2 3.774e-19 3.780e-19 -18.423 -18.422 0.001 (0) +[18O](0) 2.229e-15 + O[18O] 2.225e-15 2.228e-15 -14.653 -14.652 0.001 (0) + [18O]2 2.219e-18 2.223e-18 -17.654 -17.653 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.82 -126.68 -2.86 [13C]H4 + [13C]H4(g) -125.36 -128.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 - [14C]H4(g) -134.83 -137.69 -2.86 [14C]H4 + [14C]H4(g) -136.36 -139.22 -2.86 [14C]H4 [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] - [18O]2(g) -16.13 -18.42 -2.29 [18O]2 + [18O]2(g) -15.36 -17.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45180,14 +45170,14 @@ O(0) 1.904e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.87 -124.73 -2.86 CH4 + CH4(g) -123.41 -126.27 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] + O2(g) -9.36 -12.25 -2.89 O2 + O[18O](g) -12.06 -14.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45251,23 +45241,23 @@ Calcite 3.11e-02 R(18O) 1.99520e-03 -4.9869 permil R(13C) 1.11427e-02 -3.355 permil - R(14C) 1.10193e-13 9.371 pmc + R(14C) 1.10194e-13 9.3711 pmc R(18O) H2O(l) 1.99520e-03 -4.9885 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9885 permil R(13C) CO2(aq) 1.10629e-02 -10.488 permil - R(14C) CO2(aq) 1.08620e-13 9.2373 pmc + R(14C) CO2(aq) 1.08621e-13 9.2374 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9885 permil R(13C) HCO3- 1.11592e-02 -1.8789 permil - R(14C) HCO3- 1.10518e-13 9.3987 pmc + R(14C) HCO3- 1.10519e-13 9.3988 pmc R(18O) CO3-2 1.99520e-03 -4.9885 permil R(13C) CO3-2 1.11432e-02 -3.3113 permil - R(14C) CO3-2 1.10201e-13 9.3718 pmc + R(14C) CO3-2 1.10202e-13 9.3718 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.11813e-02 0.098041 permil - R(14C) Calcite 1.10957e-13 9.436 pmc + R(13C) Calcite 1.11813e-02 0.098042 permil + R(14C) Calcite 1.10957e-13 9.4361 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45277,12 +45267,12 @@ Calcite 3.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2308e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.675e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6884e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45302,14 +45292,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.264 Adjusted to redox equilibrium + pe = 11.467 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45324,24 +45314,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.625 -124.624 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.245 -126.244 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45349,81 +45339,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.432e-40 - H2 2.216e-40 2.220e-40 -39.654 -39.654 0.001 (0) -O(0) 1.689e-13 - O2 8.412e-14 8.426e-14 -13.075 -13.074 0.001 (0) - O[18O] 3.357e-16 3.362e-16 -15.474 -15.473 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.059 -40.059 0.001 (0) +O(0) 1.091e-12 + O2 5.432e-13 5.441e-13 -12.265 -12.264 0.001 (0) + O[18O] 2.168e-15 2.171e-15 -14.664 -14.663 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.581 -126.580 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.201 -128.200 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.589 -137.588 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.209 -139.208 0.001 (0) [14C](4) 6.435e-16 H[14C]O3- 5.198e-16 4.756e-16 -15.284 -15.323 -0.039 (0) [14C]O2 1.082e-16 1.083e-16 -15.966 -15.965 0.001 (0) CaH[14C]O3+ 1.098e-17 1.007e-17 -16.960 -16.997 -0.037 (0) - H[14C]O2[18O]- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) - H[14C]O[18O]O- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) H[14C][18O]O2- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) + H[14C]O[18O]O- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) + H[14C]O2[18O]- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) Ca[14C]O3 6.018e-19 6.028e-19 -18.221 -18.220 0.001 (0) [14C]O[18O] 4.498e-19 4.505e-19 -18.347 -18.346 0.001 (0) [14C]O3-2 3.087e-19 2.163e-19 -18.510 -18.665 -0.155 (0) CaH[14C]O2[18O]+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) - CaH[14C]O[18O]O+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) CaH[14C][18O]O2+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) + CaH[14C]O[18O]O+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) Ca[14C]O2[18O] 3.602e-21 3.608e-21 -20.443 -20.443 0.001 (0) + H[14C][18O]O[18O]- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) H[14C]O[18O]2- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) H[14C][18O]2O- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) - H[14C][18O]O[18O]- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) [14C]O2[18O]-2 1.848e-21 1.294e-21 -20.733 -20.888 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.363e-16 - O[18O] 3.357e-16 3.362e-16 -15.474 -15.473 0.001 (0) - [18O]2 3.349e-19 3.354e-19 -18.475 -18.474 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.172e-15 + O[18O] 2.168e-15 2.171e-15 -14.664 -14.663 0.001 (0) + [18O]2 2.162e-18 2.166e-18 -17.665 -17.664 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 + [13C]H4(g) -125.34 -128.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -134.73 -137.59 -2.86 [14C]H4 + [14C]H4(g) -136.35 -139.21 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -16.18 -18.47 -2.29 [18O]2 + [18O]2(g) -15.37 -17.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45437,14 +45427,14 @@ O(0) 1.689e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.76 -124.62 -2.86 CH4 + CH4(g) -123.38 -126.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.07 -2.89 O2 - O[18O](g) -12.88 -15.77 -2.89 O[18O] + O2(g) -9.37 -12.26 -2.89 O2 + O[18O](g) -12.07 -14.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45508,23 +45498,23 @@ Calcite 3.16e-02 R(18O) 1.99520e-03 -4.9868 permil R(13C) 1.11430e-02 -3.3287 permil - R(14C) 1.08720e-13 9.2458 pmc + R(14C) 1.08721e-13 9.2458 pmc R(18O) H2O(l) 1.99520e-03 -4.9883 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9883 permil R(13C) CO2(aq) 1.10632e-02 -10.461 permil - R(14C) CO2(aq) 1.07168e-13 9.1138 pmc + R(14C) CO2(aq) 1.07169e-13 9.1139 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9883 permil R(13C) HCO3- 1.11595e-02 -1.8526 permil - R(14C) HCO3- 1.09041e-13 9.2731 pmc + R(14C) HCO3- 1.09042e-13 9.2731 pmc R(18O) CO3-2 1.99520e-03 -4.9883 permil R(13C) CO3-2 1.11435e-02 -3.285 permil - R(14C) CO3-2 1.08728e-13 9.2465 pmc + R(14C) CO3-2 1.08729e-13 9.2466 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11816e-02 0.12441 permil - R(14C) Calcite 1.09473e-13 9.3099 pmc + R(14C) Calcite 1.09474e-13 9.3099 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45534,12 +45524,12 @@ Calcite 3.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2705e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2534e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5177e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5287e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45559,14 +45549,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.273 Adjusted to redox equilibrium + pe = 11.464 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45581,14 +45571,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.697 -124.696 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.222 -126.221 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -45596,9 +45586,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45606,50 +45596,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.251e-40 - H2 2.125e-40 2.129e-40 -39.673 -39.672 0.001 (0) -O(0) 1.836e-13 - O2 9.145e-14 9.160e-14 -13.039 -13.038 0.001 (0) - O[18O] 3.649e-16 3.655e-16 -15.438 -15.437 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.054 -40.053 0.001 (0) +O(0) 1.063e-12 + O2 5.292e-13 5.301e-13 -12.276 -12.276 0.001 (0) + O[18O] 2.112e-15 2.115e-15 -14.675 -14.675 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.653 -126.653 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.178 -128.177 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.667 -137.666 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.192 -139.191 0.001 (0) [14C](4) 6.349e-16 H[14C]O3- 5.129e-16 4.692e-16 -15.290 -15.329 -0.039 (0) [14C]O2 1.067e-16 1.069e-16 -15.972 -15.971 0.001 (0) CaH[14C]O3+ 1.083e-17 9.935e-18 -16.965 -17.003 -0.037 (0) - H[14C]O2[18O]- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) - H[14C]O[18O]O- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) H[14C][18O]O2- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) + H[14C]O[18O]O- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) + H[14C]O2[18O]- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) Ca[14C]O3 5.937e-19 5.947e-19 -18.226 -18.226 0.001 (0) [14C]O[18O] 4.438e-19 4.445e-19 -18.353 -18.352 0.001 (0) [14C]O3-2 3.046e-19 2.134e-19 -18.516 -18.671 -0.155 (0) CaH[14C]O2[18O]+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) - CaH[14C]O[18O]O+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) CaH[14C][18O]O2+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) + CaH[14C]O[18O]O+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) Ca[14C]O2[18O] 3.554e-21 3.560e-21 -20.449 -20.449 0.001 (0) H[14C]O[18O]2- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0) H[14C][18O]2O- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0) @@ -45658,29 +45648,29 @@ O(0) 1.836e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.657e-16 - O[18O] 3.649e-16 3.655e-16 -15.438 -15.437 0.001 (0) - [18O]2 3.640e-19 3.646e-19 -18.439 -18.438 0.001 (0) +[18O](0) 2.116e-15 + O[18O] 2.112e-15 2.115e-15 -14.675 -14.675 0.001 (0) + [18O]2 2.107e-18 2.110e-18 -17.676 -17.676 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.79 -126.65 -2.86 [13C]H4 + [13C]H4(g) -125.32 -128.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 + [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45694,14 +45684,14 @@ O(0) 1.836e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.84 -124.70 -2.86 CH4 + CH4(g) -123.36 -126.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.15 -13.04 -2.89 O2 - O[18O](g) -12.85 -15.74 -2.89 O[18O] + O2(g) -9.38 -12.28 -2.89 O2 + O[18O](g) -12.08 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45765,23 +45755,23 @@ Calcite 3.21e-02 R(18O) 1.99520e-03 -4.9867 permil R(13C) 1.11433e-02 -3.3031 permil - R(14C) 1.07286e-13 9.1238 pmc + R(14C) 1.07287e-13 9.1239 pmc R(18O) H2O(l) 1.99520e-03 -4.9882 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9882 permil R(13C) CO2(aq) 1.10635e-02 -10.436 permil - R(14C) CO2(aq) 1.05755e-13 8.9936 pmc + R(14C) CO2(aq) 1.05755e-13 8.9937 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9882 permil R(13C) HCO3- 1.11598e-02 -1.8269 permil R(14C) HCO3- 1.07603e-13 9.1508 pmc R(18O) CO3-2 1.99520e-03 -4.9882 permil R(13C) CO3-2 1.11438e-02 -3.2594 permil - R(14C) CO3-2 1.07294e-13 9.1245 pmc + R(14C) CO3-2 1.07295e-13 9.1246 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11819e-02 0.15009 permil - R(14C) Calcite 1.08029e-13 9.1871 pmc + R(14C) Calcite 1.08030e-13 9.1871 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45791,12 +45781,12 @@ Calcite 3.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6904e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7013e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45816,14 +45806,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.280 Adjusted to redox equilibrium + pe = 11.463 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45838,24 +45828,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.754 -124.753 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.215 -126.214 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45863,23 +45853,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.115e-40 - H2 2.057e-40 2.061e-40 -39.687 -39.686 0.001 (0) -O(0) 1.960e-13 - O2 9.761e-14 9.777e-14 -13.010 -13.010 0.001 (0) - O[18O] 3.895e-16 3.902e-16 -15.409 -15.409 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.052 -40.051 0.001 (0) +O(0) 1.054e-12 + O2 5.248e-13 5.256e-13 -12.280 -12.279 0.001 (0) + O[18O] 2.094e-15 2.097e-15 -14.679 -14.678 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.710 -126.709 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.171 -128.170 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) @@ -45888,56 +45878,56 @@ O(0) 1.960e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.729 -137.729 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.190 -139.190 0.001 (0) [14C](4) 6.265e-16 H[14C]O3- 5.061e-16 4.630e-16 -15.296 -15.334 -0.039 (0) [14C]O2 1.053e-16 1.055e-16 -15.978 -15.977 0.001 (0) CaH[14C]O3+ 1.069e-17 9.804e-18 -16.971 -17.009 -0.037 (0) - H[14C]O2[18O]- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) - H[14C]O[18O]O- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) H[14C][18O]O2- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) + H[14C]O[18O]O- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) + H[14C]O2[18O]- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) Ca[14C]O3 5.859e-19 5.869e-19 -18.232 -18.231 0.001 (0) [14C]O[18O] 4.379e-19 4.386e-19 -18.359 -18.358 0.001 (0) [14C]O3-2 3.006e-19 2.106e-19 -18.522 -18.677 -0.155 (0) CaH[14C]O2[18O]+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) - CaH[14C]O[18O]O+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) CaH[14C][18O]O2+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) + CaH[14C]O[18O]O+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) Ca[14C]O2[18O] 3.507e-21 3.513e-21 -20.455 -20.454 0.001 (0) - H[14C]O[18O]2- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) H[14C][18O]2O- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) H[14C][18O]O[18O]- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) + H[14C]O[18O]2- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) [14C]O2[18O]-2 1.799e-21 1.260e-21 -20.745 -20.900 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.903e-16 - O[18O] 3.895e-16 3.902e-16 -15.409 -15.409 0.001 (0) - [18O]2 3.886e-19 3.892e-19 -18.411 -18.410 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.098e-15 + O[18O] 2.094e-15 2.097e-15 -14.679 -14.678 0.001 (0) + [18O]2 2.089e-18 2.092e-18 -17.680 -17.679 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.85 -126.71 -2.86 [13C]H4 + [13C]H4(g) -125.31 -128.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -134.87 -137.73 -2.86 [14C]H4 + [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -16.12 -18.41 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45951,14 +45941,14 @@ O(0) 1.960e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.89 -124.75 -2.86 CH4 + CH4(g) -123.35 -126.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.12 -13.01 -2.89 O2 - O[18O](g) -12.82 -15.71 -2.89 O[18O] + O2(g) -9.39 -12.28 -2.89 O2 + O[18O](g) -12.09 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46022,23 +46012,23 @@ Calcite 3.26e-02 R(18O) 1.99520e-03 -4.9865 permil R(13C) 1.11435e-02 -3.2782 permil - R(14C) 1.05889e-13 9.005 pmc + R(14C) 1.05890e-13 9.0051 pmc R(18O) H2O(l) 1.99520e-03 -4.988 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.988 permil R(13C) CO2(aq) 1.10638e-02 -10.411 permil - R(14C) CO2(aq) 1.04378e-13 8.8765 pmc + R(14C) CO2(aq) 1.04378e-13 8.8766 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.988 permil R(13C) HCO3- 1.11601e-02 -1.802 permil - R(14C) HCO3- 1.06202e-13 9.0316 pmc + R(14C) HCO3- 1.06202e-13 9.0317 pmc R(18O) CO3-2 1.99520e-03 -4.988 permil R(13C) CO3-2 1.11440e-02 -3.2345 permil - R(14C) CO3-2 1.05897e-13 9.0057 pmc + R(14C) CO3-2 1.05898e-13 9.0058 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11822e-02 0.1751 permil - R(14C) Calcite 1.06623e-13 9.0674 pmc + R(14C) Calcite 1.06624e-13 9.0675 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46048,12 +46038,12 @@ Calcite 3.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.261e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.243e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5572e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46073,14 +46063,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.288 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46095,14 +46085,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.815 -124.814 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.197 -126.196 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -46110,9 +46100,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46120,81 +46110,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.972e-40 - H2 1.986e-40 1.989e-40 -39.702 -39.701 0.001 (0) -O(0) 2.103e-13 - O2 1.048e-13 1.049e-13 -12.980 -12.979 0.001 (0) - O[18O] 4.180e-16 4.187e-16 -15.379 -15.378 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.047 -40.047 0.001 (0) +O(0) 1.032e-12 + O2 5.141e-13 5.150e-13 -12.289 -12.288 0.001 (0) + O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.771 -126.770 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.153 -128.152 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.796 -137.796 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.178 -139.178 0.001 (0) [14C](4) 6.184e-16 H[14C]O3- 4.995e-16 4.570e-16 -15.301 -15.340 -0.039 (0) [14C]O2 1.039e-16 1.041e-16 -15.983 -15.983 0.001 (0) CaH[14C]O3+ 1.055e-17 9.676e-18 -16.977 -17.014 -0.037 (0) - H[14C]O2[18O]- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) - H[14C]O[18O]O- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) - H[14C][18O]O2- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C][18O]O2- 9.967e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C]O[18O]O- 9.967e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C]O2[18O]- 9.967e-19 9.118e-19 -18.001 -18.040 -0.039 (0) Ca[14C]O3 5.783e-19 5.792e-19 -18.238 -18.237 0.001 (0) [14C]O[18O] 4.322e-19 4.329e-19 -18.364 -18.364 0.001 (0) [14C]O3-2 2.966e-19 2.078e-19 -18.528 -18.682 -0.155 (0) CaH[14C]O2[18O]+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) - CaH[14C]O[18O]O+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) CaH[14C][18O]O2+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) + CaH[14C]O[18O]O+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) Ca[14C]O2[18O] 3.461e-21 3.467e-21 -20.461 -20.460 0.001 (0) + H[14C][18O]O[18O]- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) H[14C]O[18O]2- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) H[14C][18O]2O- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) - H[14C][18O]O[18O]- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) [14C]O2[18O]-2 1.776e-21 1.244e-21 -20.751 -20.905 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.188e-16 - O[18O] 4.180e-16 4.187e-16 -15.379 -15.378 0.001 (0) - [18O]2 4.170e-19 4.177e-19 -18.380 -18.379 0.001 (0) +[18O](0) 2.056e-15 + O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) + [18O]2 2.047e-18 2.050e-18 -17.689 -17.688 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.91 -126.77 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -134.94 -137.80 -2.86 [14C]H4 + [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -16.09 -18.38 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46208,14 +46198,14 @@ O(0) 2.103e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.95 -124.81 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.55 -39.70 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.09 -12.98 -2.89 O2 - O[18O](g) -12.79 -15.68 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46279,23 +46269,23 @@ Calcite 3.31e-02 R(18O) 1.99520e-03 -4.9864 permil R(13C) 1.11438e-02 -3.2539 permil - R(14C) 1.04528e-13 8.8893 pmc + R(14C) 1.04529e-13 8.8894 pmc R(18O) H2O(l) 1.99520e-03 -4.9879 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9879 permil R(13C) CO2(aq) 1.10641e-02 -10.387 permil - R(14C) CO2(aq) 1.03036e-13 8.7624 pmc + R(14C) CO2(aq) 1.03037e-13 8.7625 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9879 permil R(13C) HCO3- 1.11603e-02 -1.7777 permil - R(14C) HCO3- 1.04837e-13 8.9156 pmc + R(14C) HCO3- 1.04838e-13 8.9156 pmc R(18O) CO3-2 1.99520e-03 -4.9879 permil R(13C) CO3-2 1.11443e-02 -3.2102 permil - R(14C) CO3-2 1.04536e-13 8.89 pmc + R(14C) CO3-2 1.04537e-13 8.89 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11824e-02 0.19946 permil - R(14C) Calcite 1.05253e-13 8.9509 pmc + R(14C) Calcite 1.05253e-13 8.951 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46305,12 +46295,12 @@ Calcite 3.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.263e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7794e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.584e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46330,14 +46320,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.288 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46352,24 +46342,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.812 -124.811 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.178 -126.177 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46377,50 +46367,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.979e-40 - H2 1.989e-40 1.993e-40 -39.701 -39.701 0.001 (0) -O(0) 2.096e-13 - O2 1.044e-13 1.046e-13 -12.981 -12.981 0.001 (0) - O[18O] 4.166e-16 4.173e-16 -15.380 -15.380 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.043 -40.042 0.001 (0) +O(0) 1.010e-12 + O2 5.031e-13 5.039e-13 -12.298 -12.298 0.001 (0) + O[18O] 2.007e-15 2.011e-15 -14.697 -14.697 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.768 -126.768 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.134 -128.133 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.799 -137.798 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.165 -139.164 0.001 (0) [14C](4) 6.104e-16 H[14C]O3- 4.931e-16 4.511e-16 -15.307 -15.346 -0.039 (0) [14C]O2 1.026e-16 1.028e-16 -15.989 -15.988 0.001 (0) CaH[14C]O3+ 1.041e-17 9.552e-18 -16.982 -17.020 -0.037 (0) - H[14C]O2[18O]- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) H[14C][18O]O2- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) + H[14C]O2[18O]- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) Ca[14C]O3 5.708e-19 5.718e-19 -18.243 -18.243 0.001 (0) [14C]O[18O] 4.267e-19 4.274e-19 -18.370 -18.369 0.001 (0) [14C]O3-2 2.928e-19 2.051e-19 -18.533 -18.688 -0.155 (0) CaH[14C]O2[18O]+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) - CaH[14C]O[18O]O+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) CaH[14C][18O]O2+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) + CaH[14C]O[18O]O+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) Ca[14C]O2[18O] 3.417e-21 3.422e-21 -20.466 -20.466 0.001 (0) H[14C]O[18O]2- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0) H[14C][18O]2O- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0) @@ -46429,29 +46419,29 @@ O(0) 2.096e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.174e-16 - O[18O] 4.166e-16 4.173e-16 -15.380 -15.380 0.001 (0) - [18O]2 4.156e-19 4.163e-19 -18.381 -18.381 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.011e-15 + O[18O] 2.007e-15 2.011e-15 -14.697 -14.697 0.001 (0) + [18O]2 2.003e-18 2.006e-18 -17.698 -17.698 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.91 -126.77 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -134.94 -137.80 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -16.09 -18.38 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46465,14 +46455,14 @@ O(0) 2.096e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.95 -124.81 -2.86 CH4 + CH4(g) -123.32 -126.18 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.55 -39.70 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.09 -12.98 -2.89 O2 - O[18O](g) -12.79 -15.68 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46536,23 +46526,23 @@ Calcite 3.36e-02 R(18O) 1.99520e-03 -4.9862 permil R(13C) 1.11441e-02 -3.2302 permil - R(14C) 1.03202e-13 8.7765 pmc + R(14C) 1.03202e-13 8.7766 pmc R(18O) H2O(l) 1.99520e-03 -4.9878 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9878 permil R(13C) CO2(aq) 1.10643e-02 -10.364 permil - R(14C) CO2(aq) 1.01729e-13 8.6512 pmc + R(14C) CO2(aq) 1.01730e-13 8.6513 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9878 permil R(13C) HCO3- 1.11606e-02 -1.754 permil - R(14C) HCO3- 1.03507e-13 8.8024 pmc + R(14C) HCO3- 1.03507e-13 8.8025 pmc R(18O) CO3-2 1.99520e-03 -4.9878 permil R(13C) CO3-2 1.11446e-02 -3.1865 permil R(14C) CO3-2 1.03210e-13 8.7772 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11827e-02 0.22321 permil - R(14C) Calcite 1.03917e-13 8.8373 pmc + R(14C) Calcite 1.03918e-13 8.8374 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46562,12 +46552,12 @@ Calcite 3.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.226e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2723e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5852e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4578e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46587,14 +46577,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.278 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46609,13 +46599,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.733 -124.732 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.174 -126.174 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -46624,9 +46614,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46634,23 +46624,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.165e-40 - H2 2.082e-40 2.086e-40 -39.681 -39.681 0.001 (0) -O(0) 1.913e-13 - O2 9.527e-14 9.543e-14 -13.021 -13.020 0.001 (0) - O[18O] 3.802e-16 3.808e-16 -15.420 -15.419 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) +O(0) 1.006e-12 + O2 5.010e-13 5.018e-13 -12.300 -12.299 0.001 (0) + O[18O] 1.999e-15 2.003e-15 -14.699 -14.698 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.689 -126.688 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.130 -128.130 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) @@ -46659,56 +46649,56 @@ O(0) 1.913e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.725 -137.725 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.167 -139.166 0.001 (0) [14C](4) 6.027e-16 H[14C]O3- 4.868e-16 4.454e-16 -15.313 -15.351 -0.039 (0) [14C]O2 1.013e-16 1.015e-16 -15.994 -15.994 0.001 (0) CaH[14C]O3+ 1.028e-17 9.431e-18 -16.988 -17.025 -0.037 (0) - H[14C]O2[18O]- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) - H[14C]O[18O]O- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) H[14C][18O]O2- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) + H[14C]O[18O]O- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) + H[14C]O2[18O]- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) Ca[14C]O3 5.636e-19 5.645e-19 -18.249 -18.248 0.001 (0) [14C]O[18O] 4.212e-19 4.219e-19 -18.375 -18.375 0.001 (0) [14C]O3-2 2.891e-19 2.025e-19 -18.539 -18.693 -0.155 (0) CaH[14C]O2[18O]+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) - CaH[14C]O[18O]O+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) CaH[14C][18O]O2+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) + CaH[14C]O[18O]O+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) Ca[14C]O2[18O] 3.373e-21 3.379e-21 -20.472 -20.471 0.001 (0) - H[14C]O[18O]2- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) H[14C][18O]2O- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) H[14C][18O]O[18O]- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) - [14C]O2[18O]-2 1.730e-21 1.212e-21 -20.762 -20.916 -0.155 (0) + H[14C]O[18O]2- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) + [14C]O2[18O]-2 1.731e-21 1.212e-21 -20.762 -20.916 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.809e-16 - O[18O] 3.802e-16 3.808e-16 -15.420 -15.419 0.001 (0) - [18O]2 3.793e-19 3.799e-19 -18.421 -18.420 0.001 (0) +[18O](0) 2.003e-15 + O[18O] 1.999e-15 2.003e-15 -14.699 -14.698 0.001 (0) + [18O]2 1.994e-18 1.998e-18 -17.700 -17.699 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -134.86 -137.72 -2.86 [14C]H4 + [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -16.13 -18.42 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46722,14 +46712,14 @@ O(0) 1.913e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.87 -124.73 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46793,23 +46783,23 @@ Calcite 3.41e-02 R(18O) 1.99520e-03 -4.9861 permil R(13C) 1.11443e-02 -3.2072 permil - R(14C) 1.01909e-13 8.6665 pmc + R(14C) 1.01909e-13 8.6666 pmc R(18O) H2O(l) 1.99520e-03 -4.9876 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9876 permil R(13C) CO2(aq) 1.10646e-02 -10.341 permil - R(14C) CO2(aq) 1.00454e-13 8.5428 pmc + R(14C) CO2(aq) 1.00455e-13 8.5429 pmc R(18O) CO2(aq) 2.07916e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9876 permil R(13C) HCO3- 1.11608e-02 -1.7309 permil - R(14C) HCO3- 1.02210e-13 8.6921 pmc + R(14C) HCO3- 1.02210e-13 8.6922 pmc R(18O) CO3-2 1.99520e-03 -4.9876 permil R(13C) CO3-2 1.11448e-02 -3.1635 permil - R(14C) CO3-2 1.01917e-13 8.6672 pmc + R(14C) CO3-2 1.01917e-13 8.6673 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11830e-02 0.24636 permil - R(14C) Calcite 1.02615e-13 8.7266 pmc + R(14C) Calcite 1.02616e-13 8.7267 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46819,12 +46809,12 @@ Calcite 3.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2292e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.4329e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.648e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46844,14 +46834,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.276 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46866,24 +46856,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.720 -124.719 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.172 -126.171 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46891,81 +46881,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.196e-40 - H2 2.098e-40 2.102e-40 -39.678 -39.677 0.001 (0) -O(0) 1.884e-13 - O2 9.385e-14 9.400e-14 -13.028 -13.027 0.001 (0) - O[18O] 3.745e-16 3.751e-16 -15.427 -15.426 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.041 -40.041 0.001 (0) +O(0) 1.003e-12 + O2 4.996e-13 5.005e-13 -12.301 -12.301 0.001 (0) + O[18O] 1.994e-15 1.997e-15 -14.700 -14.700 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.676 -126.675 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.128 -128.127 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.718 -137.717 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.170 -139.169 0.001 (0) [14C](4) 5.951e-16 H[14C]O3- 4.807e-16 4.398e-16 -15.318 -15.357 -0.039 (0) [14C]O2 1.000e-16 1.002e-16 -16.000 -15.999 0.001 (0) CaH[14C]O3+ 1.015e-17 9.313e-18 -16.993 -17.031 -0.037 (0) - H[14C]O2[18O]- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) - H[14C]O[18O]O- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) H[14C][18O]O2- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) + H[14C]O[18O]O- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) + H[14C]O2[18O]- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) Ca[14C]O3 5.565e-19 5.574e-19 -18.255 -18.254 0.001 (0) [14C]O[18O] 4.160e-19 4.167e-19 -18.381 -18.380 0.001 (0) [14C]O3-2 2.855e-19 2.000e-19 -18.544 -18.699 -0.155 (0) CaH[14C]O2[18O]+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) - CaH[14C]O[18O]O+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) CaH[14C][18O]O2+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) + CaH[14C]O[18O]O+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) Ca[14C]O2[18O] 3.331e-21 3.337e-21 -20.477 -20.477 0.001 (0) + H[14C][18O]O[18O]- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) H[14C]O[18O]2- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) H[14C][18O]2O- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) - H[14C][18O]O[18O]- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) [14C]O2[18O]-2 1.709e-21 1.197e-21 -20.767 -20.922 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.752e-16 - O[18O] 3.745e-16 3.751e-16 -15.427 -15.426 0.001 (0) - [18O]2 3.736e-19 3.742e-19 -18.428 -18.427 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.998e-15 + O[18O] 1.994e-15 1.997e-15 -14.700 -14.700 0.001 (0) + [18O]2 1.989e-18 1.992e-18 -17.701 -17.701 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.81 -126.67 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -134.86 -137.72 -2.86 [14C]H4 + [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -16.14 -18.43 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46979,14 +46969,14 @@ O(0) 1.884e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.86 -124.72 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.03 -2.89 O2 - O[18O](g) -12.83 -15.73 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47056,17 +47046,17 @@ Calcite 3.46e-02 R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9875 permil R(13C) CO2(aq) 1.10648e-02 -10.318 permil - R(14C) CO2(aq) 9.92111e-14 8.4371 pmc + R(14C) CO2(aq) 9.92117e-14 8.4372 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9875 permil R(13C) HCO3- 1.11611e-02 -1.7083 permil R(14C) HCO3- 1.00945e-13 8.5846 pmc R(18O) CO3-2 1.99520e-03 -4.9875 permil R(13C) CO3-2 1.11451e-02 -3.141 permil - R(14C) CO3-2 1.00655e-13 8.5599 pmc + R(14C) CO3-2 1.00656e-13 8.56 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11832e-02 0.26894 permil - R(14C) Calcite 1.01345e-13 8.6186 pmc + R(14C) Calcite 1.01346e-13 8.6187 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47076,12 +47066,12 @@ Calcite 3.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2657e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.577e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7233e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47101,14 +47091,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.282 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47123,14 +47113,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.766 -124.765 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.199 -126.198 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -47138,9 +47128,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47148,50 +47138,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.086e-40 - H2 2.043e-40 2.046e-40 -39.690 -39.689 0.001 (0) -O(0) 1.988e-13 - O2 9.901e-14 9.917e-14 -13.004 -13.004 0.001 (0) - O[18O] 3.951e-16 3.957e-16 -15.403 -15.403 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.048 -40.047 0.001 (0) +O(0) 1.035e-12 + O2 5.155e-13 5.163e-13 -12.288 -12.287 0.001 (0) + O[18O] 2.057e-15 2.060e-15 -14.687 -14.686 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.722 -126.721 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.155 -128.154 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.769 -137.769 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.203 -139.202 0.001 (0) [14C](4) 5.878e-16 H[14C]O3- 4.748e-16 4.344e-16 -15.323 -15.362 -0.039 (0) - [14C]O2 9.879e-17 9.896e-17 -16.005 -16.005 0.001 (0) + [14C]O2 9.880e-17 9.896e-17 -16.005 -16.005 0.001 (0) CaH[14C]O3+ 1.003e-17 9.197e-18 -16.999 -17.036 -0.037 (0) - H[14C]O2[18O]- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) - H[14C]O[18O]O- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) H[14C][18O]O2- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) + H[14C]O[18O]O- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) + H[14C]O2[18O]- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) Ca[14C]O3 5.496e-19 5.505e-19 -18.260 -18.259 0.001 (0) [14C]O[18O] 4.108e-19 4.115e-19 -18.386 -18.386 0.001 (0) [14C]O3-2 2.820e-19 1.975e-19 -18.550 -18.704 -0.155 (0) CaH[14C]O2[18O]+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) - CaH[14C]O[18O]O+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) CaH[14C][18O]O2+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) + CaH[14C]O[18O]O+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) Ca[14C]O2[18O] 3.290e-21 3.295e-21 -20.483 -20.482 0.001 (0) H[14C]O[18O]2- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0) H[14C][18O]2O- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0) @@ -47200,29 +47190,29 @@ O(0) 1.988e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.959e-16 - O[18O] 3.951e-16 3.957e-16 -15.403 -15.403 0.001 (0) - [18O]2 3.941e-19 3.948e-19 -18.404 -18.404 0.001 (0) +[18O](0) 2.061e-15 + O[18O] 2.057e-15 2.060e-15 -14.687 -14.686 0.001 (0) + [18O]2 2.052e-18 2.055e-18 -17.688 -17.687 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.86 -126.72 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -134.91 -137.77 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -16.11 -18.40 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47236,14 +47226,14 @@ O(0) 1.988e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.91 -124.77 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.11 -13.00 -2.89 O2 - O[18O](g) -12.81 -15.70 -2.89 O[18O] + O2(g) -9.39 -12.29 -2.89 O2 + O[18O](g) -12.09 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47307,23 +47297,23 @@ Calcite 3.51e-02 R(18O) 1.99520e-03 -4.9858 permil R(13C) 1.11448e-02 -3.1627 permil - R(14C) 9.94173e-14 8.4547 pmc + R(14C) 9.94179e-14 8.4547 pmc R(18O) H2O(l) 1.99520e-03 -4.9873 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9873 permil R(13C) CO2(aq) 1.10651e-02 -10.297 permil - R(14C) CO2(aq) 9.79984e-14 8.334 pmc + R(14C) CO2(aq) 9.79990e-14 8.334 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9873 permil R(13C) HCO3- 1.11613e-02 -1.6863 permil - R(14C) HCO3- 9.97109e-14 8.4796 pmc + R(14C) HCO3- 9.97116e-14 8.4797 pmc R(18O) CO3-2 1.99520e-03 -4.9873 permil R(13C) CO3-2 1.11453e-02 -3.119 permil - R(14C) CO3-2 9.94249e-14 8.4553 pmc + R(14C) CO3-2 9.94256e-14 8.4554 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11835e-02 0.29097 permil - R(14C) Calcite 1.00106e-13 8.5133 pmc + R(14C) Calcite 1.00107e-13 8.5133 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47333,12 +47323,12 @@ Calcite 3.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2934e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6028e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47358,14 +47348,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.265 Adjusted to redox equilibrium + pe = 11.457 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47380,24 +47370,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.632 -124.632 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.169 -126.168 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47405,23 +47395,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.412e-40 - H2 2.206e-40 2.210e-40 -39.656 -39.656 0.001 (0) -O(0) 1.704e-13 - O2 8.488e-14 8.502e-14 -13.071 -13.070 0.001 (0) - O[18O] 3.387e-16 3.393e-16 -15.470 -15.469 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.040 -40.040 0.001 (0) +O(0) 9.995e-13 + O2 4.978e-13 4.986e-13 -12.303 -12.302 0.001 (0) + O[18O] 1.986e-15 1.990e-15 -14.702 -14.701 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.588 -126.588 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.125 -128.124 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) @@ -47430,56 +47420,56 @@ O(0) 1.704e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.641 -137.640 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.178 -139.177 0.001 (0) [14C](4) 5.806e-16 H[14C]O3- 4.690e-16 4.291e-16 -15.329 -15.367 -0.039 (0) [14C]O2 9.759e-17 9.775e-17 -16.011 -16.010 0.001 (0) CaH[14C]O3+ 9.904e-18 9.085e-18 -17.004 -17.042 -0.037 (0) - H[14C]O2[18O]- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) - H[14C]O[18O]O- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) H[14C][18O]O2- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) + H[14C]O[18O]O- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) + H[14C]O2[18O]- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) Ca[14C]O3 5.429e-19 5.438e-19 -18.265 -18.265 0.001 (0) [14C]O[18O] 4.058e-19 4.065e-19 -18.392 -18.391 0.001 (0) [14C]O3-2 2.785e-19 1.951e-19 -18.555 -18.710 -0.155 (0) CaH[14C]O2[18O]+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) - CaH[14C]O[18O]O+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) CaH[14C][18O]O2+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) + CaH[14C]O[18O]O+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) Ca[14C]O2[18O] 3.250e-21 3.255e-21 -20.488 -20.487 0.001 (0) - H[14C]O[18O]2- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) H[14C][18O]2O- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) H[14C][18O]O[18O]- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) + H[14C]O[18O]2- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) [14C]O2[18O]-2 1.667e-21 1.168e-21 -20.778 -20.933 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.394e-16 - O[18O] 3.387e-16 3.393e-16 -15.470 -15.469 0.001 (0) - [18O]2 3.379e-19 3.384e-19 -18.471 -18.471 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.990e-15 + O[18O] 1.986e-15 1.990e-15 -14.702 -14.701 0.001 (0) + [18O]2 1.981e-18 1.985e-18 -17.703 -17.702 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.73 -126.59 -2.86 [13C]H4 + [13C]H4(g) -125.26 -128.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -134.78 -137.64 -2.86 [14C]H4 + [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] - [18O]2(g) -16.18 -18.47 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47493,14 +47483,14 @@ O(0) 1.704e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.77 -124.63 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.07 -2.89 O2 - O[18O](g) -12.88 -15.77 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47564,23 +47554,23 @@ Calcite 3.56e-02 R(18O) 1.99520e-03 -4.9857 permil R(13C) 1.11451e-02 -3.1413 permil - R(14C) 9.82167e-14 8.3526 pmc + R(14C) 9.82173e-14 8.3526 pmc R(18O) H2O(l) 1.99520e-03 -4.9872 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9872 permil R(13C) CO2(aq) 1.10653e-02 -10.275 permil - R(14C) CO2(aq) 9.68149e-14 8.2333 pmc + R(14C) CO2(aq) 9.68155e-14 8.2334 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9872 permil R(13C) HCO3- 1.11616e-02 -1.6649 permil - R(14C) HCO3- 9.85068e-14 8.3772 pmc + R(14C) HCO3- 9.85074e-14 8.3773 pmc R(18O) CO3-2 1.99520e-03 -4.9872 permil R(13C) CO3-2 1.11456e-02 -3.0976 permil - R(14C) CO3-2 9.82243e-14 8.3532 pmc + R(14C) CO3-2 9.82249e-14 8.3533 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11837e-02 0.31246 permil - R(14C) Calcite 9.88974e-14 8.4104 pmc + R(14C) Calcite 9.88980e-14 8.4105 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47590,12 +47580,12 @@ Calcite 3.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2893e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.803e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8134e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47615,14 +47605,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.262 Adjusted to redox equilibrium + pe = 11.455 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47637,14 +47627,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.605 -124.604 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.152 -126.151 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -47652,9 +47642,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47662,81 +47652,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.483e-40 - H2 2.242e-40 2.245e-40 -39.649 -39.649 0.001 (0) -O(0) 1.651e-13 - O2 8.222e-14 8.235e-14 -13.085 -13.084 0.001 (0) - O[18O] 3.281e-16 3.286e-16 -15.484 -15.483 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.036 -40.035 0.001 (0) +O(0) 9.800e-13 + O2 4.881e-13 4.889e-13 -12.312 -12.311 0.001 (0) + O[18O] 1.948e-15 1.951e-15 -14.711 -14.710 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.561 -126.560 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.108 -128.107 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.619 -137.618 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.166 -139.165 0.001 (0) [14C](4) 5.736e-16 H[14C]O3- 4.633e-16 4.239e-16 -15.334 -15.373 -0.039 (0) [14C]O2 9.641e-17 9.657e-17 -16.016 -16.015 0.001 (0) CaH[14C]O3+ 9.784e-18 8.975e-18 -17.009 -17.047 -0.037 (0) - H[14C]O2[18O]- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) - H[14C]O[18O]O- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) H[14C][18O]O2- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) + H[14C]O[18O]O- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) + H[14C]O2[18O]- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) Ca[14C]O3 5.364e-19 5.372e-19 -18.271 -18.270 0.001 (0) [14C]O[18O] 4.009e-19 4.016e-19 -18.397 -18.396 0.001 (0) [14C]O3-2 2.751e-19 1.928e-19 -18.560 -18.715 -0.155 (0) CaH[14C]O2[18O]+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) - CaH[14C]O[18O]O+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) CaH[14C][18O]O2+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) + CaH[14C]O[18O]O+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) Ca[14C]O2[18O] 3.210e-21 3.216e-21 -20.493 -20.493 0.001 (0) + H[14C][18O]O[18O]- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) H[14C]O[18O]2- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) H[14C][18O]2O- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) - H[14C][18O]O[18O]- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) [14C]O2[18O]-2 1.647e-21 1.154e-21 -20.783 -20.938 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.287e-16 - O[18O] 3.281e-16 3.286e-16 -15.484 -15.483 0.001 (0) - [18O]2 3.273e-19 3.278e-19 -18.485 -18.484 0.001 (0) +[18O](0) 1.951e-15 + O[18O] 1.948e-15 1.951e-15 -14.711 -14.710 0.001 (0) + [18O]2 1.943e-18 1.946e-18 -17.712 -17.711 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.70 -126.56 -2.86 [13C]H4 + [13C]H4(g) -125.25 -128.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -134.76 -137.62 -2.86 [14C]H4 + [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47750,14 +47740,14 @@ O(0) 1.651e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.74 -124.60 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.19 -13.08 -2.89 O2 - O[18O](g) -12.89 -15.78 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47821,23 +47811,23 @@ Calcite 3.61e-02 R(18O) 1.99520e-03 -4.9856 permil R(13C) 1.11453e-02 -3.1204 permil - R(14C) 9.70448e-14 8.2529 pmc + R(14C) 9.70454e-14 8.2529 pmc R(18O) H2O(l) 1.99520e-03 -4.9871 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9871 permil R(13C) CO2(aq) 1.10656e-02 -10.255 permil - R(14C) CO2(aq) 9.56597e-14 8.1351 pmc + R(14C) CO2(aq) 9.56603e-14 8.1352 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9871 permil R(13C) HCO3- 1.11618e-02 -1.644 permil - R(14C) HCO3- 9.73314e-14 8.2773 pmc + R(14C) HCO3- 9.73320e-14 8.2773 pmc R(18O) CO3-2 1.99520e-03 -4.9871 permil R(13C) CO3-2 1.11458e-02 -3.0767 permil - R(14C) CO3-2 9.70523e-14 8.2535 pmc + R(14C) CO3-2 9.70529e-14 8.2536 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11839e-02 0.33345 permil - R(14C) Calcite 9.77174e-14 8.3101 pmc + R(14C) Calcite 9.77180e-14 8.3101 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47847,12 +47837,12 @@ Calcite 3.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5761e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7241e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47872,14 +47862,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.267 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47894,24 +47884,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.651 -124.650 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.141 -126.140 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47919,50 +47909,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.366e-40 - H2 2.183e-40 2.187e-40 -39.661 -39.660 0.001 (0) -O(0) 1.740e-13 - O2 8.668e-14 8.682e-14 -13.062 -13.061 0.001 (0) - O[18O] 3.459e-16 3.464e-16 -15.461 -15.460 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.033 -40.033 0.001 (0) +O(0) 9.677e-13 + O2 4.819e-13 4.827e-13 -12.317 -12.316 0.001 (0) + O[18O] 1.923e-15 1.926e-15 -14.716 -14.715 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.607 -126.606 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.097 -128.096 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.670 -137.669 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.160 -139.159 0.001 (0) [14C](4) 5.667e-16 H[14C]O3- 4.578e-16 4.188e-16 -15.339 -15.378 -0.039 (0) - [14C]O2 9.526e-17 9.541e-17 -16.021 -16.020 0.001 (0) + [14C]O2 9.526e-17 9.542e-17 -16.021 -16.020 0.001 (0) CaH[14C]O3+ 9.667e-18 8.868e-18 -17.015 -17.052 -0.037 (0) - H[14C]O2[18O]- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) - H[14C]O[18O]O- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) H[14C][18O]O2- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) + H[14C]O[18O]O- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) + H[14C]O2[18O]- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) Ca[14C]O3 5.300e-19 5.308e-19 -18.276 -18.275 0.001 (0) [14C]O[18O] 3.961e-19 3.968e-19 -18.402 -18.401 0.001 (0) [14C]O3-2 2.719e-19 1.905e-19 -18.566 -18.720 -0.155 (0) CaH[14C]O2[18O]+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) - CaH[14C]O[18O]O+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) CaH[14C][18O]O2+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) + CaH[14C]O[18O]O+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) Ca[14C]O2[18O] 3.172e-21 3.177e-21 -20.499 -20.498 0.001 (0) H[14C]O[18O]2- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0) H[14C][18O]2O- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0) @@ -47971,29 +47961,29 @@ O(0) 1.740e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.466e-16 - O[18O] 3.459e-16 3.464e-16 -15.461 -15.460 0.001 (0) - [18O]2 3.450e-19 3.456e-19 -18.462 -18.461 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.927e-15 + O[18O] 1.923e-15 1.926e-15 -14.716 -14.715 0.001 (0) + [18O]2 1.918e-18 1.922e-18 -17.717 -17.716 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48007,14 +47997,14 @@ O(0) 1.740e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.79 -124.65 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] + O2(g) -9.42 -12.32 -2.89 O2 + O[18O](g) -12.12 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48078,23 +48068,23 @@ Calcite 3.66e-02 R(18O) 1.99520e-03 -4.9854 permil R(13C) 1.11455e-02 -3.1 permil - R(14C) 9.59005e-14 8.1556 pmc + R(14C) 9.59011e-14 8.1556 pmc R(18O) H2O(l) 1.99520e-03 -4.9869 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9869 permil R(13C) CO2(aq) 1.10658e-02 -10.234 permil - R(14C) CO2(aq) 9.45318e-14 8.0392 pmc + R(14C) CO2(aq) 9.45324e-14 8.0392 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9869 permil R(13C) HCO3- 1.11620e-02 -1.6235 permil - R(14C) HCO3- 9.61838e-14 8.1797 pmc + R(14C) HCO3- 9.61844e-14 8.1797 pmc R(18O) CO3-2 1.99520e-03 -4.9869 permil R(13C) CO3-2 1.11460e-02 -3.0563 permil - R(14C) CO3-2 9.59079e-14 8.1562 pmc + R(14C) CO3-2 9.59085e-14 8.1563 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11842e-02 0.35394 permil - R(14C) Calcite 9.65651e-14 8.2121 pmc + R(14C) Calcite 9.65658e-14 8.2122 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48104,12 +48094,12 @@ Calcite 3.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2523e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7204e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48123,20 +48113,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.509e-05 6.490e-05 - [14C] 5.600e-16 5.584e-16 + [14C] 5.601e-16 5.584e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.237 Adjusted to redox equilibrium + pe = 11.451 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48151,13 +48141,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.405 -124.404 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.121 -126.120 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -48166,9 +48156,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48176,23 +48166,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.029e-40 - H2 2.515e-40 2.519e-40 -39.600 -39.599 0.001 (0) -O(0) 1.312e-13 - O2 6.534e-14 6.544e-14 -13.185 -13.184 0.001 (0) - O[18O] 2.607e-16 2.612e-16 -15.584 -15.583 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.029 -40.028 0.001 (0) +O(0) 9.460e-13 + O2 4.711e-13 4.719e-13 -12.327 -12.326 0.001 (0) + O[18O] 1.880e-15 1.883e-15 -14.726 -14.725 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.361 -126.360 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.077 -128.076 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -48201,56 +48191,56 @@ O(0) 1.312e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.429 -137.429 0.001 (0) -[14C](4) 5.600e-16 + [14C]H4 0.000e+00 0.000e+00 -139.145 -139.145 0.001 (0) +[14C](4) 5.601e-16 H[14C]O3- 4.524e-16 4.139e-16 -15.344 -15.383 -0.039 (0) [14C]O2 9.414e-17 9.429e-17 -16.026 -16.026 0.001 (0) - CaH[14C]O3+ 9.553e-18 8.763e-18 -17.020 -17.057 -0.037 (0) - H[14C]O2[18O]- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) - H[14C]O[18O]O- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + CaH[14C]O3+ 9.553e-18 8.764e-18 -17.020 -17.057 -0.037 (0) H[14C][18O]O2- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + H[14C]O[18O]O- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + H[14C]O2[18O]- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) Ca[14C]O3 5.237e-19 5.246e-19 -18.281 -18.280 0.001 (0) [14C]O[18O] 3.914e-19 3.921e-19 -18.407 -18.407 0.001 (0) [14C]O3-2 2.687e-19 1.882e-19 -18.571 -18.725 -0.155 (0) - CaH[14C]O2[18O]+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) - CaH[14C]O[18O]O+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) - CaH[14C][18O]O2+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) + CaH[14C]O2[18O]+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037 (0) + CaH[14C][18O]O2+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037 (0) + CaH[14C]O[18O]O+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037 (0) Ca[14C]O2[18O] 3.135e-21 3.140e-21 -20.504 -20.503 0.001 (0) - H[14C]O[18O]2- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) H[14C][18O]2O- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) H[14C][18O]O[18O]- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) + H[14C]O[18O]2- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) [14C]O2[18O]-2 1.608e-21 1.127e-21 -20.794 -20.948 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.612e-16 - O[18O] 2.607e-16 2.612e-16 -15.584 -15.583 0.001 (0) - [18O]2 2.601e-19 2.605e-19 -18.585 -18.584 0.001 (0) +[18O](0) 1.884e-15 + O[18O] 1.880e-15 1.883e-15 -14.726 -14.725 0.001 (0) + [18O]2 1.875e-18 1.879e-18 -17.727 -17.726 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 + [13C]H4(g) -125.22 -128.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -134.57 -137.43 -2.86 [14C]H4 + [14C]H4(g) -136.28 -139.14 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -16.29 -18.58 -2.29 [18O]2 + [18O]2(g) -15.44 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48264,14 +48254,14 @@ O(0) 1.312e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.54 -124.40 -2.86 CH4 + CH4(g) -123.26 -126.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.29 -13.18 -2.89 O2 - O[18O](g) -12.99 -15.88 -2.89 O[18O] + O2(g) -9.43 -12.33 -2.89 O2 + O[18O](g) -12.13 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48327,7 +48317,7 @@ Calcite 3.71e-02 Ca[14C]O3(s) 3.48e-15 6.47e-18 9.38e-14 Ca[14C]O2[18O](s) 2.14e-17 3.98e-20 5.78e-16 Ca[14C]O[18O]2(s) 4.39e-20 8.18e-23 1.19e-18 - Ca[14C][18O]3(s) 3.01e-23 5.59e-26 8.11e-22 + Ca[14C][18O]3(s) 3.01e-23 5.60e-26 8.11e-22 --------------------------------Isotope Ratios--------------------------------- @@ -48335,23 +48325,23 @@ Calcite 3.71e-02 R(18O) 1.99520e-03 -4.9853 permil R(13C) 1.11458e-02 -3.08 permil - R(14C) 9.47829e-14 8.0605 pmc + R(14C) 9.47835e-14 8.0606 pmc R(18O) H2O(l) 1.99520e-03 -4.9868 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9868 permil R(13C) CO2(aq) 1.10660e-02 -10.215 permil - R(14C) CO2(aq) 9.34301e-14 7.9455 pmc + R(14C) CO2(aq) 9.34307e-14 7.9455 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9868 permil R(13C) HCO3- 1.11623e-02 -1.6035 permil - R(14C) HCO3- 9.50628e-14 8.0843 pmc + R(14C) HCO3- 9.50635e-14 8.0844 pmc R(18O) CO3-2 1.99520e-03 -4.9868 permil R(13C) CO3-2 1.11463e-02 -3.0363 permil - R(14C) CO3-2 9.47902e-14 8.0612 pmc + R(14C) CO3-2 9.47908e-14 8.0612 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11844e-02 0.37395 permil - R(14C) Calcite 9.54398e-14 8.1164 pmc + R(14C) Calcite 9.54404e-14 8.1165 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48361,12 +48351,12 @@ Calcite 3.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2734e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7387e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7508e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48386,14 +48376,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.233 Adjusted to redox equilibrium + pe = 11.451 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48408,24 +48398,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.378 -124.377 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.117 -126.117 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48433,81 +48423,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.109e-40 - H2 2.555e-40 2.559e-40 -39.593 -39.592 0.001 (0) -O(0) 1.271e-13 - O2 6.331e-14 6.341e-14 -13.199 -13.198 0.001 (0) - O[18O] 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.028 -40.027 0.001 (0) +O(0) 9.420e-13 + O2 4.691e-13 4.699e-13 -12.329 -12.328 0.001 (0) + O[18O] 1.872e-15 1.875e-15 -14.728 -14.727 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.334 -126.333 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.073 -128.073 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.407 -137.406 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.147 -139.146 0.001 (0) [14C](4) 5.535e-16 H[14C]O3- 4.471e-16 4.091e-16 -15.350 -15.388 -0.039 (0) [14C]O2 9.304e-17 9.319e-17 -16.031 -16.031 0.001 (0) CaH[14C]O3+ 9.442e-18 8.661e-18 -17.025 -17.062 -0.037 (0) - H[14C]O2[18O]- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) - H[14C]O[18O]O- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) H[14C][18O]O2- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) + H[14C]O[18O]O- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) + H[14C]O2[18O]- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) Ca[14C]O3 5.176e-19 5.185e-19 -18.286 -18.285 0.001 (0) [14C]O[18O] 3.869e-19 3.875e-19 -18.412 -18.412 0.001 (0) [14C]O3-2 2.655e-19 1.860e-19 -18.576 -18.730 -0.155 (0) CaH[14C]O2[18O]+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) - CaH[14C]O[18O]O+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) CaH[14C][18O]O2+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) + CaH[14C]O[18O]O+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) Ca[14C]O2[18O] 3.098e-21 3.103e-21 -20.509 -20.508 0.001 (0) + H[14C][18O]O[18O]- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) H[14C]O[18O]2- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) H[14C][18O]2O- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) - H[14C][18O]O[18O]- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) [14C]O2[18O]-2 1.589e-21 1.113e-21 -20.799 -20.953 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.531e-16 - O[18O] 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) - [18O]2 2.520e-19 2.524e-19 -18.599 -18.598 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.876e-15 + O[18O] 1.872e-15 1.875e-15 -14.728 -14.727 0.001 (0) + [18O]2 1.867e-18 1.871e-18 -17.729 -17.728 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.47 -126.33 -2.86 [13C]H4 + [13C]H4(g) -125.21 -128.07 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 + [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + [18O]2(g) -15.44 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48521,14 +48511,14 @@ O(0) 1.271e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.52 -124.38 -2.86 CH4 + CH4(g) -123.26 -126.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] + O2(g) -9.44 -12.33 -2.89 O2 + O[18O](g) -12.14 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48592,23 +48582,23 @@ Calcite 3.76e-02 R(18O) 1.99520e-03 -4.9851 permil R(13C) 1.11460e-02 -3.0605 permil - R(14C) 9.36910e-14 7.9677 pmc + R(14C) 9.36916e-14 7.9677 pmc R(18O) H2O(l) 1.99520e-03 -4.9867 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9867 permil R(13C) CO2(aq) 1.10662e-02 -10.195 permil - R(14C) CO2(aq) 9.23538e-14 7.854 pmc + R(14C) CO2(aq) 9.23544e-14 7.854 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9867 permil R(13C) HCO3- 1.11625e-02 -1.584 permil - R(14C) HCO3- 9.39678e-14 7.9912 pmc + R(14C) HCO3- 9.39684e-14 7.9913 pmc R(18O) CO3-2 1.99520e-03 -4.9867 permil R(13C) CO3-2 1.11465e-02 -3.0168 permil - R(14C) CO3-2 9.36982e-14 7.9683 pmc + R(14C) CO3-2 9.36988e-14 7.9683 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11846e-02 0.3935 permil - R(14C) Calcite 9.43404e-14 8.0229 pmc + R(14C) Calcite 9.43410e-14 8.023 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48618,12 +48608,12 @@ Calcite 3.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2782e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2278e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6941e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7045e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48637,20 +48627,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.509e-05 6.490e-05 - [14C] 5.471e-16 5.455e-16 + [14C] 5.471e-16 5.456e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.195 Adjusted to redox equilibrium + pe = 11.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48665,14 +48655,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.071 -124.071 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.095 -126.094 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -48680,9 +48670,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48690,50 +48680,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.094e-40 - H2 3.047e-40 3.052e-40 -39.516 -39.515 0.001 (0) -O(0) 8.935e-14 - O2 4.450e-14 4.457e-14 -13.352 -13.351 0.001 (0) - O[18O] 1.776e-16 1.779e-16 -15.751 -15.750 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.022 -40.021 0.001 (0) +O(0) 9.183e-13 + O2 4.573e-13 4.581e-13 -12.340 -12.339 0.001 (0) + O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.027 -126.027 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.051 -128.050 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.106 -137.105 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.130 -139.129 0.001 (0) [14C](4) 5.471e-16 H[14C]O3- 4.420e-16 4.044e-16 -15.355 -15.393 -0.039 (0) [14C]O2 9.197e-17 9.212e-17 -16.036 -16.036 0.001 (0) CaH[14C]O3+ 9.333e-18 8.562e-18 -17.030 -17.067 -0.037 (0) - H[14C]O2[18O]- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) - H[14C]O[18O]O- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) H[14C][18O]O2- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) + H[14C]O[18O]O- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) + H[14C]O2[18O]- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) Ca[14C]O3 5.116e-19 5.125e-19 -18.291 -18.290 0.001 (0) [14C]O[18O] 3.824e-19 3.831e-19 -18.417 -18.417 0.001 (0) [14C]O3-2 2.625e-19 1.839e-19 -18.581 -18.735 -0.155 (0) CaH[14C]O2[18O]+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) - CaH[14C]O[18O]O+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) CaH[14C][18O]O2+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) + CaH[14C]O[18O]O+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) Ca[14C]O2[18O] 3.063e-21 3.068e-21 -20.514 -20.513 0.001 (0) H[14C]O[18O]2- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0) H[14C][18O]2O- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0) @@ -48742,29 +48732,29 @@ O(0) 8.935e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.779e-16 - O[18O] 1.776e-16 1.779e-16 -15.751 -15.750 0.001 (0) - [18O]2 1.771e-19 1.774e-19 -18.752 -18.751 0.001 (0) +[18O](0) 1.829e-15 + O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) + [18O]2 1.821e-18 1.824e-18 -17.740 -17.739 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 + [14C]H4(g) -136.27 -139.13 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -16.46 -18.75 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48778,14 +48768,14 @@ O(0) 8.935e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.21 -124.07 -2.86 CH4 + CH4(g) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.46 -13.35 -2.89 O2 - O[18O](g) -13.16 -16.05 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48849,23 +48839,23 @@ Calcite 3.81e-02 R(18O) 1.99520e-03 -4.985 permil R(13C) 1.11462e-02 -3.0415 permil - R(14C) 9.26240e-14 7.8769 pmc + R(14C) 9.26246e-14 7.877 pmc R(18O) H2O(l) 1.99520e-03 -4.9865 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9865 permil R(13C) CO2(aq) 1.10664e-02 -10.176 permil - R(14C) CO2(aq) 9.13021e-14 7.7645 pmc + R(14C) CO2(aq) 9.13027e-14 7.7646 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9865 permil R(13C) HCO3- 1.11627e-02 -1.565 permil - R(14C) HCO3- 9.28976e-14 7.9002 pmc + R(14C) HCO3- 9.28982e-14 7.9003 pmc R(18O) CO3-2 1.99520e-03 -4.9865 permil R(13C) CO3-2 1.11467e-02 -2.9978 permil - R(14C) CO3-2 9.26312e-14 7.8776 pmc + R(14C) CO3-2 9.26318e-14 7.8776 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11848e-02 0.4126 permil - R(14C) Calcite 9.32660e-14 7.9315 pmc + R(14C) Calcite 9.32666e-14 7.9316 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48875,12 +48865,12 @@ Calcite 3.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2484e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2958e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7013e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7794e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48900,14 +48890,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.192 Adjusted to redox equilibrium + pe = 11.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48922,24 +48912,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.047 -124.047 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.100 -126.099 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48947,23 +48937,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.180e-40 - H2 3.090e-40 3.095e-40 -39.510 -39.509 0.001 (0) -O(0) 8.690e-14 - O2 4.328e-14 4.335e-14 -13.364 -13.363 0.001 (0) - O[18O] 1.727e-16 1.730e-16 -15.763 -15.762 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.023 -40.022 0.001 (0) +O(0) 9.231e-13 + O2 4.597e-13 4.605e-13 -12.337 -12.337 0.001 (0) + O[18O] 1.835e-15 1.838e-15 -14.736 -14.736 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.003 -126.003 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.056 -128.055 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -48972,56 +48962,56 @@ O(0) 8.690e-14 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.087 -137.086 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.139 -139.139 0.001 (0) [14C](4) 5.409e-16 H[14C]O3- 4.369e-16 3.997e-16 -15.360 -15.398 -0.039 (0) [14C]O2 9.092e-17 9.107e-17 -16.041 -16.041 0.001 (0) CaH[14C]O3+ 9.227e-18 8.464e-18 -17.035 -17.072 -0.037 (0) - H[14C]O2[18O]- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) - H[14C]O[18O]O- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) H[14C][18O]O2- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) + H[14C]O[18O]O- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) + H[14C]O2[18O]- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) Ca[14C]O3 5.058e-19 5.067e-19 -18.296 -18.295 0.001 (0) [14C]O[18O] 3.781e-19 3.787e-19 -18.422 -18.422 0.001 (0) [14C]O3-2 2.595e-19 1.818e-19 -18.586 -18.740 -0.155 (0) CaH[14C]O2[18O]+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) - CaH[14C]O[18O]O+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) CaH[14C][18O]O2+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) + CaH[14C]O[18O]O+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) Ca[14C]O2[18O] 3.028e-21 3.033e-21 -20.519 -20.518 0.001 (0) - H[14C]O[18O]2- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) H[14C][18O]2O- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) H[14C][18O]O[18O]- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) + H[14C]O[18O]2- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) [14C]O2[18O]-2 1.553e-21 1.088e-21 -20.809 -20.963 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.730e-16 - O[18O] 1.727e-16 1.730e-16 -15.763 -15.762 0.001 (0) - [18O]2 1.723e-19 1.726e-19 -18.764 -18.763 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.838e-15 + O[18O] 1.835e-15 1.838e-15 -14.736 -14.736 0.001 (0) + [18O]2 1.830e-18 1.833e-18 -17.738 -17.737 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.14 -126.00 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 + [14C]H4(g) -136.28 -139.14 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -16.47 -18.76 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49035,14 +49025,14 @@ O(0) 8.690e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.19 -124.05 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.47 -13.36 -2.89 O2 - O[18O](g) -13.17 -16.06 -2.89 O[18O] + O2(g) -9.44 -12.34 -2.89 O2 + O[18O](g) -12.14 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49106,23 +49096,23 @@ Calcite 3.86e-02 R(18O) 1.99520e-03 -4.9849 permil R(13C) 1.11464e-02 -3.0229 permil - R(14C) 9.15811e-14 7.7882 pmc + R(14C) 9.15817e-14 7.7883 pmc R(18O) H2O(l) 1.99520e-03 -4.9864 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9864 permil R(13C) CO2(aq) 1.10666e-02 -10.158 permil - R(14C) CO2(aq) 9.02740e-14 7.6771 pmc + R(14C) CO2(aq) 9.02746e-14 7.6771 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9864 permil R(13C) HCO3- 1.11629e-02 -1.5463 permil - R(14C) HCO3- 9.18516e-14 7.8113 pmc + R(14C) HCO3- 9.18522e-14 7.8113 pmc R(18O) CO3-2 1.99520e-03 -4.9864 permil R(13C) CO3-2 1.11469e-02 -2.9792 permil - R(14C) CO3-2 9.15881e-14 7.7888 pmc + R(14C) CO3-2 9.15887e-14 7.7889 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11850e-02 0.43128 permil - R(14C) Calcite 9.22158e-14 7.8422 pmc + R(14C) Calcite 9.22164e-14 7.8423 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49132,12 +49122,12 @@ Calcite 3.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2342e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6167e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.763e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49157,14 +49147,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.177 Adjusted to redox equilibrium + pe = 11.449 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49179,14 +49169,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.928 -123.928 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.103 -126.102 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -49194,9 +49184,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49204,81 +49194,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.617e-40 - H2 3.308e-40 3.314e-40 -39.480 -39.480 0.001 (0) -O(0) 7.579e-14 - O2 3.774e-14 3.781e-14 -13.423 -13.422 0.001 (0) - O[18O] 1.506e-16 1.509e-16 -15.822 -15.821 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.024 -40.023 0.001 (0) +O(0) 9.264e-13 + O2 4.614e-13 4.621e-13 -12.336 -12.335 0.001 (0) + O[18O] 1.841e-15 1.844e-15 -14.735 -14.734 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.884 -125.884 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.059 -128.058 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.973 -136.972 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.147 -139.147 0.001 (0) [14C](4) 5.348e-16 H[14C]O3- 4.320e-16 3.952e-16 -15.364 -15.403 -0.039 (0) [14C]O2 8.990e-17 9.004e-17 -16.046 -16.046 0.001 (0) CaH[14C]O3+ 9.123e-18 8.369e-18 -17.040 -17.077 -0.037 (0) - H[14C]O2[18O]- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) - H[14C]O[18O]O- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) H[14C][18O]O2- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) + H[14C]O[18O]O- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) + H[14C]O2[18O]- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) Ca[14C]O3 5.001e-19 5.009e-19 -18.301 -18.300 0.001 (0) [14C]O[18O] 3.738e-19 3.744e-19 -18.427 -18.427 0.001 (0) [14C]O3-2 2.566e-19 1.797e-19 -18.591 -18.745 -0.155 (0) CaH[14C]O2[18O]+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) - CaH[14C]O[18O]O+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) CaH[14C][18O]O2+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) + CaH[14C]O[18O]O+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) Ca[14C]O2[18O] 2.994e-21 2.998e-21 -20.524 -20.523 0.001 (0) + H[14C][18O]O[18O]- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) H[14C]O[18O]2- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) H[14C][18O]2O- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) - H[14C][18O]O[18O]- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) [14C]O2[18O]-2 1.536e-21 1.076e-21 -20.814 -20.968 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.509e-16 - O[18O] 1.506e-16 1.509e-16 -15.822 -15.821 0.001 (0) - [18O]2 1.503e-19 1.505e-19 -18.823 -18.822 0.001 (0) +[18O](0) 1.845e-15 + O[18O] 1.841e-15 1.844e-15 -14.735 -14.734 0.001 (0) + [18O]2 1.837e-18 1.840e-18 -17.736 -17.735 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.02 -125.88 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -16.53 -18.82 -2.29 [18O]2 + [18O]2(g) -15.44 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49292,14 +49282,14 @@ O(0) 7.579e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.07 -123.93 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.53 -13.42 -2.89 O2 - O[18O](g) -13.23 -16.12 -2.89 O[18O] + O2(g) -9.44 -12.34 -2.89 O2 + O[18O](g) -12.14 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49363,23 +49353,23 @@ Calcite 3.91e-02 R(18O) 1.99520e-03 -4.9847 permil R(13C) 1.11466e-02 -3.0047 permil - R(14C) 9.05613e-14 7.7015 pmc + R(14C) 9.05619e-14 7.7016 pmc R(18O) H2O(l) 1.99520e-03 -4.9862 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9862 permil R(13C) CO2(aq) 1.10668e-02 -10.14 permil - R(14C) CO2(aq) 8.92688e-14 7.5916 pmc + R(14C) CO2(aq) 8.92694e-14 7.5917 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9862 permil R(13C) HCO3- 1.11631e-02 -1.5281 permil - R(14C) HCO3- 9.08288e-14 7.7243 pmc + R(14C) HCO3- 9.08294e-14 7.7243 pmc R(18O) CO3-2 1.99520e-03 -4.9862 permil R(13C) CO3-2 1.11471e-02 -2.961 permil - R(14C) CO3-2 9.05683e-14 7.7021 pmc + R(14C) CO3-2 9.05689e-14 7.7022 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11852e-02 0.44954 permil - R(14C) Calcite 9.11890e-14 7.7549 pmc + R(14C) Calcite 9.11896e-14 7.755 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49389,12 +49379,12 @@ Calcite 3.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2394e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6303e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7767e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49414,14 +49404,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.205 Adjusted to redox equilibrium + pe = 11.451 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49436,24 +49426,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.148 -124.147 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.123 -126.122 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49461,50 +49451,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.831e-40 - H2 2.915e-40 2.920e-40 -39.535 -39.535 0.001 (0) -O(0) 9.760e-14 - O2 4.861e-14 4.869e-14 -13.313 -13.313 0.001 (0) - O[18O] 1.940e-16 1.943e-16 -15.712 -15.712 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.029 -40.028 0.001 (0) +O(0) 9.480e-13 + O2 4.721e-13 4.729e-13 -12.326 -12.325 0.001 (0) + O[18O] 1.884e-15 1.887e-15 -14.725 -14.724 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.104 -126.103 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.079 -128.078 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.187e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.197 -137.197 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.172 -139.171 0.001 (0) [14C](4) 5.289e-16 H[14C]O3- 4.272e-16 3.908e-16 -15.369 -15.408 -0.039 (0) [14C]O2 8.889e-17 8.904e-17 -16.051 -16.050 0.001 (0) CaH[14C]O3+ 9.021e-18 8.276e-18 -17.045 -17.082 -0.037 (0) - H[14C]O2[18O]- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) - H[14C]O[18O]O- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) H[14C][18O]O2- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) + H[14C]O[18O]O- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) + H[14C]O2[18O]- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) Ca[14C]O3 4.946e-19 4.954e-19 -18.306 -18.305 0.001 (0) [14C]O[18O] 3.697e-19 3.703e-19 -18.432 -18.431 0.001 (0) [14C]O3-2 2.537e-19 1.777e-19 -18.596 -18.750 -0.155 (0) CaH[14C]O2[18O]+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) - CaH[14C]O[18O]O+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) CaH[14C][18O]O2+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) + CaH[14C]O[18O]O+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) Ca[14C]O2[18O] 2.960e-21 2.965e-21 -20.529 -20.528 0.001 (0) H[14C]O[18O]2- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0) H[14C][18O]2O- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0) @@ -49513,29 +49503,29 @@ O(0) 9.760e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.943e-16 - O[18O] 1.940e-16 1.943e-16 -15.712 -15.712 0.001 (0) - [18O]2 1.935e-19 1.938e-19 -18.713 -18.713 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.888e-15 + O[18O] 1.884e-15 1.887e-15 -14.725 -14.724 0.001 (0) + [18O]2 1.879e-18 1.883e-18 -17.726 -17.725 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 + [13C]H4(g) -125.22 -128.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 + [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -16.42 -18.71 -2.29 [18O]2 + [18O]2(g) -15.43 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49549,14 +49539,14 @@ O(0) 9.760e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.29 -124.15 -2.86 CH4 + CH4(g) -123.26 -126.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] + O2(g) -9.43 -12.33 -2.89 O2 + O[18O](g) -12.13 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49620,23 +49610,23 @@ Calcite 3.96e-02 R(18O) 1.99520e-03 -4.9846 permil R(13C) 1.11468e-02 -2.9869 permil - R(14C) 8.95640e-14 7.6167 pmc + R(14C) 8.95646e-14 7.6168 pmc R(18O) H2O(l) 1.99520e-03 -4.9861 permil R(18O) OH- 1.92124e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9861 permil R(13C) CO2(aq) 1.10670e-02 -10.122 permil - R(14C) CO2(aq) 8.82858e-14 7.508 pmc + R(14C) CO2(aq) 8.82863e-14 7.5081 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9861 permil R(13C) HCO3- 1.11633e-02 -1.5103 permil - R(14C) HCO3- 8.98286e-14 7.6392 pmc + R(14C) HCO3- 8.98292e-14 7.6393 pmc R(18O) CO3-2 1.99520e-03 -4.9861 permil R(13C) CO3-2 1.11473e-02 -2.9432 permil - R(14C) CO3-2 8.95709e-14 7.6173 pmc + R(14C) CO3-2 8.95715e-14 7.6174 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11854e-02 0.4674 permil - R(14C) Calcite 9.01848e-14 7.6695 pmc + R(14C) Calcite 9.01854e-14 7.6696 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49646,12 +49636,12 @@ Calcite 3.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2653e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5974e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6083e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49671,14 +49661,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.208 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49693,13 +49683,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.174 -124.173 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.132 -126.131 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -49708,9 +49698,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49718,23 +49708,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.744e-40 - H2 2.872e-40 2.877e-40 -39.542 -39.541 0.001 (0) -O(0) 1.006e-13 - O2 5.008e-14 5.017e-14 -13.300 -13.300 0.001 (0) - O[18O] 1.999e-16 2.002e-16 -15.699 -15.699 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.031 -40.031 0.001 (0) +O(0) 9.582e-13 + O2 4.772e-13 4.780e-13 -12.321 -12.321 0.001 (0) + O[18O] 1.904e-15 1.907e-15 -14.720 -14.720 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.130 -126.129 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.088 -128.087 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -49743,56 +49733,56 @@ O(0) 1.006e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.228 -137.228 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.186 -139.186 0.001 (0) [14C](4) 5.230e-16 H[14C]O3- 4.225e-16 3.865e-16 -15.374 -15.413 -0.039 (0) [14C]O2 8.792e-17 8.806e-17 -16.056 -16.055 0.001 (0) CaH[14C]O3+ 8.922e-18 8.184e-18 -17.050 -17.087 -0.037 (0) - H[14C]O2[18O]- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) - H[14C]O[18O]O- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) H[14C][18O]O2- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) + H[14C]O[18O]O- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) + H[14C]O2[18O]- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) Ca[14C]O3 4.891e-19 4.899e-19 -18.311 -18.310 0.001 (0) [14C]O[18O] 3.656e-19 3.662e-19 -18.437 -18.436 0.001 (0) [14C]O3-2 2.509e-19 1.758e-19 -18.600 -18.755 -0.155 (0) CaH[14C]O2[18O]+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) - CaH[14C]O[18O]O+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) CaH[14C][18O]O2+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) + CaH[14C]O[18O]O+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) Ca[14C]O2[18O] 2.928e-21 2.932e-21 -20.533 -20.533 0.001 (0) - H[14C]O[18O]2- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) H[14C][18O]2O- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) H[14C][18O]O[18O]- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) + H[14C]O[18O]2- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) [14C]O2[18O]-2 1.502e-21 1.052e-21 -20.823 -20.978 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.003e-16 - O[18O] 1.999e-16 2.002e-16 -15.699 -15.699 0.001 (0) - [18O]2 1.994e-19 1.997e-19 -18.700 -18.700 0.001 (0) +[18O](0) 1.908e-15 + O[18O] 1.904e-15 1.907e-15 -14.720 -14.720 0.001 (0) + [18O]2 1.900e-18 1.903e-18 -17.721 -17.721 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 + [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49806,14 +49796,14 @@ O(0) 1.006e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 + CH4(g) -123.27 -126.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49877,23 +49867,23 @@ Calcite 4.01e-02 R(18O) 1.99521e-03 -4.9844 permil R(13C) 1.11470e-02 -2.9695 permil - R(14C) 8.85885e-14 7.5338 pmc + R(14C) 8.85891e-14 7.5338 pmc R(18O) H2O(l) 1.99520e-03 -4.986 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.986 permil R(13C) CO2(aq) 1.10672e-02 -10.105 permil - R(14C) CO2(aq) 8.73241e-14 7.4262 pmc + R(14C) CO2(aq) 8.73247e-14 7.4263 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.986 permil R(13C) HCO3- 1.11635e-02 -1.4928 permil - R(14C) HCO3- 8.88502e-14 7.556 pmc + R(14C) HCO3- 8.88507e-14 7.5561 pmc R(18O) CO3-2 1.99520e-03 -4.986 permil R(13C) CO3-2 1.11475e-02 -2.9258 permil - R(14C) CO3-2 8.85953e-14 7.5343 pmc + R(14C) CO3-2 8.85959e-14 7.5344 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11856e-02 0.48487 permil - R(14C) Calcite 8.92025e-14 7.586 pmc + R(14C) Calcite 8.92030e-14 7.586 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49903,12 +49893,12 @@ Calcite 4.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2757e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2569e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6439e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6513e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49928,14 +49918,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.144 Adjusted to redox equilibrium + pe = 11.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49950,24 +49940,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.660 -123.659 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.097 -126.096 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49975,81 +49965,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.722e-40 - H2 3.861e-40 3.867e-40 -39.413 -39.413 0.001 (0) -O(0) 5.565e-14 - O2 2.771e-14 2.776e-14 -13.557 -13.557 0.001 (0) - O[18O] 1.106e-16 1.108e-16 -15.956 -15.956 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.022 -40.022 0.001 (0) +O(0) 9.198e-13 + O2 4.581e-13 4.588e-13 -12.339 -12.338 0.001 (0) + O[18O] 1.828e-15 1.831e-15 -14.738 -14.737 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.616 -125.615 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.053 -128.052 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.719 -136.718 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.155 -139.155 0.001 (0) [14C](4) 5.173e-16 H[14C]O3- 4.179e-16 3.823e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.696e-17 8.710e-17 -16.061 -16.060 0.001 (0) CaH[14C]O3+ 8.825e-18 8.095e-18 -17.054 -17.092 -0.037 (0) - H[14C]O2[18O]- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) H[14C][18O]O2- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) + H[14C]O2[18O]- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) Ca[14C]O3 4.838e-19 4.846e-19 -18.315 -18.315 0.001 (0) [14C]O[18O] 3.616e-19 3.622e-19 -18.442 -18.441 0.001 (0) [14C]O3-2 2.482e-19 1.739e-19 -18.605 -18.760 -0.155 (0) CaH[14C]O2[18O]+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) - CaH[14C]O[18O]O+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) CaH[14C][18O]O2+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C]O[18O]O+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) Ca[14C]O2[18O] 2.896e-21 2.900e-21 -20.538 -20.538 0.001 (0) + H[14C][18O]O[18O]- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C]O[18O]2- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C][18O]2O- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) - H[14C][18O]O[18O]- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) [14C]O2[18O]-2 1.485e-21 1.041e-21 -20.828 -20.983 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.108e-16 - O[18O] 1.106e-16 1.108e-16 -15.956 -15.956 0.001 (0) - [18O]2 1.103e-19 1.105e-19 -18.957 -18.957 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.832e-15 + O[18O] 1.828e-15 1.831e-15 -14.738 -14.737 0.001 (0) + [18O]2 1.824e-18 1.827e-18 -17.739 -17.738 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.76 -125.62 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -133.86 -136.72 -2.86 [14C]H4 + [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.96 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50063,14 +50053,14 @@ O(0) 5.565e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.80 -123.66 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.26 -39.41 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.66 -13.56 -2.89 O2 - O[18O](g) -13.36 -16.26 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50134,23 +50124,23 @@ Calcite 4.06e-02 R(18O) 1.99521e-03 -4.9843 permil R(13C) 1.11472e-02 -2.9524 permil - R(14C) 8.76340e-14 7.4526 pmc + R(14C) 8.76345e-14 7.4526 pmc R(18O) H2O(l) 1.99520e-03 -4.9858 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9858 permil R(13C) CO2(aq) 1.10674e-02 -10.088 permil - R(14C) CO2(aq) 8.63832e-14 7.3462 pmc + R(14C) CO2(aq) 8.63838e-14 7.3463 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9858 permil R(13C) HCO3- 1.11637e-02 -1.4758 permil - R(14C) HCO3- 8.78928e-14 7.4746 pmc + R(14C) HCO3- 8.78934e-14 7.4746 pmc R(18O) CO3-2 1.99520e-03 -4.9858 permil R(13C) CO3-2 1.11477e-02 -2.9087 permil - R(14C) CO3-2 8.76407e-14 7.4532 pmc + R(14C) CO3-2 8.76413e-14 7.4532 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11858e-02 0.50196 permil - R(14C) Calcite 8.82413e-14 7.5042 pmc + R(14C) Calcite 8.82419e-14 7.5043 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50160,12 +50150,12 @@ Calcite 4.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2569e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6868e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50185,14 +50175,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.121 Adjusted to redox equilibrium + pe = 11.449 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50207,14 +50197,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.483 -123.483 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.101 -126.100 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -50222,9 +50212,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50232,50 +50222,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.549e-40 - H2 4.275e-40 4.282e-40 -39.369 -39.368 0.001 (0) -O(0) 4.540e-14 - O2 2.261e-14 2.265e-14 -13.646 -13.645 0.001 (0) - O[18O] 9.023e-17 9.038e-17 -16.045 -16.044 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.023 -40.023 0.001 (0) +O(0) 9.243e-13 + O2 4.603e-13 4.611e-13 -12.337 -12.336 0.001 (0) + O[18O] 1.837e-15 1.840e-15 -14.736 -14.735 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.439 -125.439 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.057 -128.056 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.547 -136.546 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.164 -139.164 0.001 (0) [14C](4) 5.118e-16 H[14C]O3- 4.134e-16 3.782e-16 -15.384 -15.422 -0.039 (0) [14C]O2 8.602e-17 8.616e-17 -16.065 -16.065 0.001 (0) CaH[14C]O3+ 8.730e-18 8.008e-18 -17.059 -17.096 -0.037 (0) - H[14C]O2[18O]- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) - H[14C]O[18O]O- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) H[14C][18O]O2- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) + H[14C]O[18O]O- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) + H[14C]O2[18O]- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) Ca[14C]O3 4.786e-19 4.794e-19 -18.320 -18.319 0.001 (0) [14C]O[18O] 3.577e-19 3.583e-19 -18.446 -18.446 0.001 (0) [14C]O3-2 2.455e-19 1.720e-19 -18.610 -18.765 -0.155 (0) CaH[14C]O2[18O]+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) - CaH[14C]O[18O]O+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) CaH[14C][18O]O2+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) + CaH[14C]O[18O]O+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) Ca[14C]O2[18O] 2.865e-21 2.869e-21 -20.543 -20.542 0.001 (0) H[14C]O[18O]2- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0) H[14C][18O]2O- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0) @@ -50284,29 +50274,29 @@ O(0) 4.540e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.041e-17 - O[18O] 9.023e-17 9.038e-17 -16.045 -16.044 0.001 (0) - [18O]2 9.001e-20 9.016e-20 -19.046 -19.045 0.001 (0) +[18O](0) 1.841e-15 + O[18O] 1.837e-15 1.840e-15 -14.736 -14.735 0.001 (0) + [18O]2 1.833e-18 1.836e-18 -17.737 -17.736 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.58 -125.44 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -133.69 -136.55 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -16.75 -19.04 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50320,14 +50310,14 @@ O(0) 4.540e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.62 -123.48 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.22 -39.37 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.75 -13.64 -2.89 O2 - O[18O](g) -13.45 -16.34 -2.89 O[18O] + O2(g) -9.44 -12.34 -2.89 O2 + O[18O](g) -12.14 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50391,23 +50381,23 @@ Calcite 4.11e-02 R(18O) 1.99521e-03 -4.9842 permil R(13C) 1.11474e-02 -2.9358 permil - R(14C) 8.66998e-14 7.3731 pmc + R(14C) 8.67003e-14 7.3732 pmc R(18O) H2O(l) 1.99520e-03 -4.9857 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9857 permil R(13C) CO2(aq) 1.10676e-02 -10.071 permil - R(14C) CO2(aq) 8.54624e-14 7.2679 pmc + R(14C) CO2(aq) 8.54629e-14 7.2679 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9857 permil R(13C) HCO3- 1.11639e-02 -1.4591 permil - R(14C) HCO3- 8.69559e-14 7.3949 pmc + R(14C) HCO3- 8.69564e-14 7.395 pmc R(18O) CO3-2 1.99520e-03 -4.9857 permil R(13C) CO3-2 1.11479e-02 -2.8921 permil - R(14C) CO3-2 8.67065e-14 7.3737 pmc + R(14C) CO3-2 8.67070e-14 7.3738 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11860e-02 0.51869 permil - R(14C) Calcite 8.73007e-14 7.4242 pmc + R(14C) Calcite 8.73012e-14 7.4243 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50417,12 +50407,12 @@ Calcite 4.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2414e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6523e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5259e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50442,14 +50432,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.129 Adjusted to redox equilibrium + pe = 11.447 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50464,24 +50454,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.546 -123.545 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.091 -126.090 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50489,23 +50479,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.248e-40 - H2 4.124e-40 4.131e-40 -39.385 -39.384 0.001 (0) -O(0) 4.878e-14 - O2 2.429e-14 2.433e-14 -13.614 -13.614 0.001 (0) - O[18O] 9.695e-17 9.711e-17 -16.013 -16.013 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.021 -40.020 0.001 (0) +O(0) 9.134e-13 + O2 4.549e-13 4.556e-13 -12.342 -12.341 0.001 (0) + O[18O] 1.815e-15 1.818e-15 -14.741 -14.740 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.502 -125.501 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.046 -128.046 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -50514,56 +50504,56 @@ O(0) 4.878e-14 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.614 -136.613 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.159 -139.158 0.001 (0) [14C](4) 5.063e-16 H[14C]O3- 4.090e-16 3.742e-16 -15.388 -15.427 -0.039 (0) [14C]O2 8.510e-17 8.524e-17 -16.070 -16.069 0.001 (0) CaH[14C]O3+ 8.637e-18 7.923e-18 -17.064 -17.101 -0.037 (0) - H[14C]O2[18O]- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) - H[14C]O[18O]O- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) H[14C][18O]O2- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) + H[14C]O[18O]O- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) + H[14C]O2[18O]- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) Ca[14C]O3 4.735e-19 4.742e-19 -18.325 -18.324 0.001 (0) [14C]O[18O] 3.539e-19 3.545e-19 -18.451 -18.450 0.001 (0) - [14C]O3-2 2.429e-19 1.701e-19 -18.615 -18.769 -0.155 (0) + [14C]O3-2 2.429e-19 1.702e-19 -18.615 -18.769 -0.155 (0) CaH[14C]O2[18O]+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) - CaH[14C]O[18O]O+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) CaH[14C][18O]O2+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) + CaH[14C]O[18O]O+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) Ca[14C]O2[18O] 2.834e-21 2.839e-21 -20.548 -20.547 0.001 (0) - H[14C]O[18O]2- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) H[14C][18O]2O- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) H[14C][18O]O[18O]- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) + H[14C]O[18O]2- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) [14C]O2[18O]-2 1.454e-21 1.018e-21 -20.837 -20.992 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.714e-17 - O[18O] 9.695e-17 9.711e-17 -16.013 -16.013 0.001 (0) - [18O]2 9.671e-20 9.687e-20 -19.015 -19.014 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.819e-15 + O[18O] 1.815e-15 1.818e-15 -14.741 -14.740 0.001 (0) + [18O]2 1.811e-18 1.814e-18 -17.742 -17.741 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.64 -125.50 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -133.75 -136.61 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -16.72 -19.01 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50577,14 +50567,14 @@ O(0) 4.878e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.69 -123.55 -2.86 CH4 + CH4(g) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.61 -2.89 O2 - O[18O](g) -13.42 -16.31 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50648,23 +50638,23 @@ Calcite 4.16e-02 R(18O) 1.99521e-03 -4.984 permil R(13C) 1.11476e-02 -2.9195 permil - R(14C) 8.57853e-14 7.2954 pmc + R(14C) 8.57859e-14 7.2954 pmc R(18O) H2O(l) 1.99520e-03 -4.9856 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9856 permil R(13C) CO2(aq) 1.10678e-02 -10.055 permil - R(14C) CO2(aq) 8.45609e-14 7.1912 pmc + R(14C) CO2(aq) 8.45615e-14 7.1913 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9856 permil R(13C) HCO3- 1.11641e-02 -1.4427 permil - R(14C) HCO3- 8.60387e-14 7.3169 pmc + R(14C) HCO3- 8.60392e-14 7.317 pmc R(18O) CO3-2 1.99520e-03 -4.9856 permil R(13C) CO3-2 1.11480e-02 -2.8758 permil - R(14C) CO3-2 8.57919e-14 7.2959 pmc + R(14C) CO3-2 8.57925e-14 7.296 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11862e-02 0.53506 permil - R(14C) Calcite 8.63799e-14 7.3459 pmc + R(14C) Calcite 8.63804e-14 7.346 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50674,12 +50664,12 @@ Calcite 4.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2432e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6659e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6761e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50699,14 +50689,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.095 Adjusted to redox equilibrium + pe = 11.447 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50721,14 +50711,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.275 -123.275 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.092 -126.091 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -50736,9 +50726,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50746,81 +50736,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.636e-40 - H2 4.818e-40 4.826e-40 -39.317 -39.316 0.001 (0) -O(0) 3.574e-14 - O2 1.780e-14 1.783e-14 -13.750 -13.749 0.001 (0) - O[18O] 7.102e-17 7.114e-17 -16.149 -16.148 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.021 -40.020 0.001 (0) +O(0) 9.146e-13 + O2 4.555e-13 4.562e-13 -12.342 -12.341 0.001 (0) + O[18O] 1.817e-15 1.820e-15 -14.741 -14.740 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.231 -125.231 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.048 -128.047 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.348 -136.348 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.164 -139.164 0.001 (0) [14C](4) 5.010e-16 H[14C]O3- 4.047e-16 3.702e-16 -15.393 -15.432 -0.039 (0) [14C]O2 8.421e-17 8.434e-17 -16.075 -16.074 0.001 (0) CaH[14C]O3+ 8.546e-18 7.839e-18 -17.068 -17.106 -0.037 (0) - H[14C]O2[18O]- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) - H[14C]O[18O]O- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) H[14C][18O]O2- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) + H[14C]O[18O]O- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) + H[14C]O2[18O]- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) Ca[14C]O3 4.685e-19 4.692e-19 -18.329 -18.329 0.001 (0) [14C]O[18O] 3.502e-19 3.507e-19 -18.456 -18.455 0.001 (0) [14C]O3-2 2.403e-19 1.684e-19 -18.619 -18.774 -0.155 (0) CaH[14C]O2[18O]+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) - CaH[14C]O[18O]O+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) CaH[14C][18O]O2+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) + CaH[14C]O[18O]O+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) Ca[14C]O2[18O] 2.804e-21 2.809e-21 -20.552 -20.551 0.001 (0) + H[14C][18O]O[18O]- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) H[14C]O[18O]2- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) H[14C][18O]2O- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) - H[14C][18O]O[18O]- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) [14C]O2[18O]-2 1.438e-21 1.008e-21 -20.842 -20.997 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.116e-17 - O[18O] 7.102e-17 7.114e-17 -16.149 -16.148 0.001 (0) - [18O]2 7.085e-20 7.097e-20 -19.150 -19.149 0.001 (0) +[18O](0) 1.821e-15 + O[18O] 1.817e-15 1.820e-15 -14.741 -14.740 0.001 (0) + [18O]2 1.813e-18 1.816e-18 -17.742 -17.741 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.37 -125.23 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -133.49 -136.35 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -16.86 -19.15 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50834,14 +50824,14 @@ O(0) 3.574e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.41 -123.27 -2.86 CH4 + CH4(g) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.17 -39.32 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.86 -13.75 -2.89 O2 - O[18O](g) -13.56 -16.45 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50905,23 +50895,23 @@ Calcite 4.21e-02 R(18O) 1.99521e-03 -4.9839 permil R(13C) 1.11477e-02 -2.9035 permil - R(14C) 8.48899e-14 7.2192 pmc + R(14C) 8.48905e-14 7.2193 pmc R(18O) H2O(l) 1.99520e-03 -4.9854 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9854 permil R(13C) CO2(aq) 1.10680e-02 -10.039 permil - R(14C) CO2(aq) 8.36783e-14 7.1162 pmc + R(14C) CO2(aq) 8.36789e-14 7.1162 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9854 permil R(13C) HCO3- 1.11642e-02 -1.4267 permil - R(14C) HCO3- 8.51407e-14 7.2405 pmc + R(14C) HCO3- 8.51412e-14 7.2406 pmc R(18O) CO3-2 1.99520e-03 -4.9854 permil R(13C) CO3-2 1.11482e-02 -2.8598 permil - R(14C) CO3-2 8.48965e-14 7.2198 pmc + R(14C) CO3-2 8.48970e-14 7.2198 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11864e-02 0.5511 permil - R(14C) Calcite 8.54783e-14 7.2693 pmc + R(14C) Calcite 8.54788e-14 7.2693 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50931,12 +50921,12 @@ Calcite 4.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2546e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2689e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6509e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6604e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50956,14 +50946,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.029 Adjusted to redox equilibrium + pe = 11.446 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50978,24 +50968,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.741 -122.740 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.076 -126.075 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51003,50 +50993,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.311e-39 - H2 6.555e-40 6.565e-40 -39.183 -39.183 0.001 (0) -O(0) 1.931e-14 - O2 9.616e-15 9.632e-15 -14.017 -14.016 0.001 (0) - O[18O] 3.837e-17 3.843e-17 -16.416 -16.415 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.017 -40.017 0.001 (0) +O(0) 8.982e-13 + O2 4.473e-13 4.480e-13 -12.349 -12.349 0.001 (0) + O[18O] 1.785e-15 1.788e-15 -14.748 -14.748 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.697 -124.696 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.032 -128.031 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.818 -135.817 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.153 -139.153 0.001 (0) [14C](4) 4.957e-16 H[14C]O3- 4.005e-16 3.664e-16 -15.397 -15.436 -0.039 (0) - [14C]O2 8.333e-17 8.346e-17 -16.079 -16.079 0.001 (0) + [14C]O2 8.333e-17 8.346e-17 -16.079 -16.078 0.001 (0) CaH[14C]O3+ 8.456e-18 7.757e-18 -17.073 -17.110 -0.037 (0) - H[14C]O2[18O]- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) - H[14C]O[18O]O- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) H[14C][18O]O2- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) + H[14C]O[18O]O- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) + H[14C]O2[18O]- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) Ca[14C]O3 4.636e-19 4.643e-19 -18.334 -18.333 0.001 (0) [14C]O[18O] 3.465e-19 3.471e-19 -18.460 -18.460 0.001 (0) [14C]O3-2 2.378e-19 1.666e-19 -18.624 -18.778 -0.155 (0) CaH[14C]O2[18O]+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) - CaH[14C]O[18O]O+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) CaH[14C][18O]O2+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) + CaH[14C]O[18O]O+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) Ca[14C]O2[18O] 2.775e-21 2.779e-21 -20.557 -20.556 0.001 (0) H[14C]O[18O]2- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0) H[14C][18O]2O- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0) @@ -51055,29 +51045,29 @@ O(0) 1.931e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.845e-17 - O[18O] 3.837e-17 3.843e-17 -16.416 -16.415 0.001 (0) - [18O]2 3.828e-20 3.834e-20 -19.417 -19.416 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.788e-15 + O[18O] 1.785e-15 1.788e-15 -14.748 -14.748 0.001 (0) + [18O]2 1.781e-18 1.784e-18 -17.749 -17.749 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.84 -124.70 -2.86 [13C]H4 + [13C]H4(g) -125.17 -128.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -132.96 -135.82 -2.86 [14C]H4 + [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -17.13 -19.42 -2.29 [18O]2 + [18O]2(g) -15.46 -17.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51091,14 +51081,14 @@ O(0) 1.931e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.88 -122.74 -2.86 CH4 + CH4(g) -123.22 -126.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.03 -39.18 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.12 -14.02 -2.89 O2 - O[18O](g) -13.82 -16.72 -2.89 O[18O] + O2(g) -9.46 -12.35 -2.89 O2 + O[18O](g) -12.16 -15.05 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51162,23 +51152,23 @@ Calcite 4.26e-02 R(18O) 1.99521e-03 -4.9838 permil R(13C) 1.11479e-02 -2.8878 permil - R(14C) 8.40130e-14 7.1446 pmc + R(14C) 8.40136e-14 7.1447 pmc R(18O) H2O(l) 1.99520e-03 -4.9853 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9853 permil R(13C) CO2(aq) 1.10681e-02 -10.024 permil - R(14C) CO2(aq) 8.28140e-14 7.0427 pmc + R(14C) CO2(aq) 8.28145e-14 7.0427 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9853 permil R(13C) HCO3- 1.11644e-02 -1.4111 permil - R(14C) HCO3- 8.42612e-14 7.1658 pmc + R(14C) HCO3- 8.42617e-14 7.1658 pmc R(18O) CO3-2 1.99520e-03 -4.9853 permil R(13C) CO3-2 1.11484e-02 -2.8441 permil - R(14C) CO3-2 8.40195e-14 7.1452 pmc + R(14C) CO3-2 8.40201e-14 7.1452 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11865e-02 0.5668 permil - R(14C) Calcite 8.45953e-14 7.1942 pmc + R(14C) Calcite 8.45958e-14 7.1942 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51188,12 +51178,12 @@ Calcite 4.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2206e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6671e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.61e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51213,14 +51203,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.142 Adjusted to redox equilibrium + pe = 11.449 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51235,13 +51225,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.649 -123.649 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.103 -126.103 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -51250,9 +51240,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51260,23 +51250,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.770e-40 - H2 3.885e-40 3.891e-40 -39.411 -39.410 0.001 (0) -O(0) 5.497e-14 - O2 2.738e-14 2.742e-14 -13.563 -13.562 0.001 (0) - O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.024 -40.023 0.001 (0) +O(0) 9.269e-13 + O2 4.616e-13 4.624e-13 -12.336 -12.335 0.001 (0) + O[18O] 1.842e-15 1.845e-15 -14.735 -14.734 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.605 -125.605 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.059 -128.059 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -51285,56 +51275,56 @@ O(0) 5.497e-14 CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.731 -136.731 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.185 -139.185 0.001 (0) [14C](4) 4.906e-16 H[14C]O3- 3.963e-16 3.626e-16 -15.402 -15.441 -0.039 (0) [14C]O2 8.247e-17 8.260e-17 -16.084 -16.083 0.001 (0) CaH[14C]O3+ 8.369e-18 7.677e-18 -17.077 -17.115 -0.037 (0) - H[14C]O2[18O]- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) - H[14C]O[18O]O- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) H[14C][18O]O2- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) - Ca[14C]O3 4.588e-19 4.595e-19 -18.338 -18.338 0.001 (0) + H[14C]O[18O]O- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) + H[14C]O2[18O]- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) + Ca[14C]O3 4.588e-19 4.596e-19 -18.338 -18.338 0.001 (0) [14C]O[18O] 3.429e-19 3.435e-19 -18.465 -18.464 0.001 (0) [14C]O3-2 2.354e-19 1.649e-19 -18.628 -18.783 -0.155 (0) CaH[14C]O2[18O]+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) - CaH[14C]O[18O]O+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) CaH[14C][18O]O2+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) + CaH[14C]O[18O]O+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) Ca[14C]O2[18O] 2.746e-21 2.751e-21 -20.561 -20.561 0.001 (0) - H[14C]O[18O]2- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) H[14C][18O]2O- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) H[14C][18O]O[18O]- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) + H[14C]O[18O]2- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) [14C]O2[18O]-2 1.409e-21 9.869e-22 -20.851 -21.006 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.095e-16 - O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) - [18O]2 1.090e-19 1.092e-19 -18.963 -18.962 0.001 (0) +[18O](0) 1.846e-15 + O[18O] 1.842e-15 1.845e-15 -14.735 -14.734 0.001 (0) + [18O]2 1.838e-18 1.841e-18 -17.736 -17.735 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 + [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.96 -2.29 [18O]2 + [18O]2(g) -15.44 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51348,14 +51338,14 @@ O(0) 5.497e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.79 -123.65 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.26 -39.41 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.67 -13.56 -2.89 O2 - O[18O](g) -13.37 -16.26 -2.89 O[18O] + O2(g) -9.44 -12.33 -2.89 O2 + O[18O](g) -12.14 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51419,23 +51409,23 @@ Calcite 4.31e-02 R(18O) 1.99521e-03 -4.9836 permil R(13C) 1.11481e-02 -2.8725 permil - R(14C) 8.31541e-14 7.0716 pmc + R(14C) 8.31546e-14 7.0716 pmc R(18O) H2O(l) 1.99520e-03 -4.9851 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9851 permil R(13C) CO2(aq) 1.10683e-02 -10.009 permil - R(14C) CO2(aq) 8.19673e-14 6.9707 pmc + R(14C) CO2(aq) 8.19678e-14 6.9707 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9851 permil R(13C) HCO3- 1.11646e-02 -1.3957 permil - R(14C) HCO3- 8.33997e-14 7.0925 pmc + R(14C) HCO3- 8.34002e-14 7.0925 pmc R(18O) CO3-2 1.99520e-03 -4.9851 permil R(13C) CO3-2 1.11486e-02 -2.8288 permil - R(14C) CO3-2 8.31605e-14 7.0721 pmc + R(14C) CO3-2 8.31610e-14 7.0722 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11867e-02 0.58218 permil - R(14C) Calcite 8.37304e-14 7.1206 pmc + R(14C) Calcite 8.37309e-14 7.1207 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51445,12 +51435,12 @@ Calcite 4.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2721e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7061e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6482e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51470,14 +51460,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.171 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51492,24 +51482,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.876 -123.876 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.144 -126.144 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51517,81 +51507,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.818e-40 - H2 3.409e-40 3.415e-40 -39.467 -39.467 0.001 (0) -O(0) 7.138e-14 - O2 3.555e-14 3.561e-14 -13.449 -13.448 0.001 (0) - O[18O] 1.419e-16 1.421e-16 -15.848 -15.847 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.034 -40.034 0.001 (0) +O(0) 9.718e-13 + O2 4.840e-13 4.848e-13 -12.315 -12.314 0.001 (0) + O[18O] 1.931e-15 1.934e-15 -14.714 -14.713 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.832 -125.832 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.100 -128.100 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.963 -136.962 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.231 -139.230 0.001 (0) [14C](4) 4.856e-16 H[14C]O3- 3.923e-16 3.589e-16 -15.406 -15.445 -0.039 (0) [14C]O2 8.162e-17 8.176e-17 -16.088 -16.087 0.001 (0) - CaH[14C]O3+ 8.283e-18 7.599e-18 -17.082 -17.119 -0.037 (0) - H[14C]O2[18O]- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) - H[14C]O[18O]O- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + CaH[14C]O3+ 8.284e-18 7.599e-18 -17.082 -17.119 -0.037 (0) H[14C][18O]O2- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) - Ca[14C]O3 4.541e-19 4.548e-19 -18.343 -18.342 0.001 (0) + H[14C]O[18O]O- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + H[14C]O2[18O]- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + Ca[14C]O3 4.541e-19 4.549e-19 -18.343 -18.342 0.001 (0) [14C]O[18O] 3.394e-19 3.400e-19 -18.469 -18.469 0.001 (0) [14C]O3-2 2.329e-19 1.632e-19 -18.633 -18.787 -0.155 (0) CaH[14C]O2[18O]+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) - CaH[14C]O[18O]O+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) CaH[14C][18O]O2+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) + CaH[14C]O[18O]O+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) Ca[14C]O2[18O] 2.718e-21 2.723e-21 -20.566 -20.565 0.001 (0) + H[14C][18O]O[18O]- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) H[14C]O[18O]2- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) H[14C][18O]2O- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) - H[14C][18O]O[18O]- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) [14C]O2[18O]-2 1.394e-21 9.768e-22 -20.856 -21.010 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.421e-16 - O[18O] 1.419e-16 1.421e-16 -15.848 -15.847 0.001 (0) - [18O]2 1.415e-19 1.417e-19 -18.849 -18.848 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.935e-15 + O[18O] 1.931e-15 1.934e-15 -14.714 -14.713 0.001 (0) + [18O]2 1.927e-18 1.930e-18 -17.715 -17.714 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 + [14C]H4(g) -136.37 -139.23 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -16.56 -18.85 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51605,14 +51595,14 @@ O(0) 7.138e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.02 -123.88 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.32 -39.47 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.56 -13.45 -2.89 O2 - O[18O](g) -13.26 -16.15 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51667,7 +51657,7 @@ Calcite 4.36e-02 Ca[13C][18O]3(s) 4.14e-12 4.76e-14 9.51e-11 Ca[14C]O3(s) 3.55e-15 4.87e-18 8.15e-14 Ca[14C]O2[18O](s) 2.18e-17 3.00e-20 5.02e-16 - Ca[14C]O[18O]2(s) 4.48e-20 6.16e-23 1.03e-18 + Ca[14C]O[18O]2(s) 4.49e-20 6.16e-23 1.03e-18 Ca[14C][18O]3(s) 3.07e-23 4.21e-26 7.05e-22 --------------------------------Isotope Ratios--------------------------------- @@ -51676,23 +51666,23 @@ Calcite 4.36e-02 R(18O) 1.99521e-03 -4.9835 permil R(13C) 1.11483e-02 -2.8575 permil - R(14C) 8.23125e-14 7 pmc + R(14C) 8.23130e-14 7.0001 pmc R(18O) H2O(l) 1.99520e-03 -4.985 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.985 permil R(13C) CO2(aq) 1.10685e-02 -9.9936 permil - R(14C) CO2(aq) 8.11377e-14 6.9001 pmc + R(14C) CO2(aq) 8.11382e-14 6.9002 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.985 permil R(13C) HCO3- 1.11648e-02 -1.3807 permil - R(14C) HCO3- 8.25556e-14 7.0207 pmc + R(14C) HCO3- 8.25562e-14 7.0208 pmc R(18O) CO3-2 1.99520e-03 -4.985 permil R(13C) CO3-2 1.11487e-02 -2.8138 permil - R(14C) CO3-2 8.23189e-14 7.0006 pmc + R(14C) CO3-2 8.23194e-14 7.0006 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11869e-02 0.59725 permil - R(14C) Calcite 8.28830e-14 7.0485 pmc + R(14C) Calcite 8.28835e-14 7.0486 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51702,12 +51692,12 @@ Calcite 4.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.236e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2206e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5554e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6365e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51727,14 +51717,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.174 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51749,14 +51739,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.907 -123.906 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.147 -126.146 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -51764,9 +51754,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51774,50 +51764,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.700e-40 - H2 3.350e-40 3.356e-40 -39.475 -39.474 0.001 (0) -O(0) 7.391e-14 - O2 3.681e-14 3.687e-14 -13.434 -13.433 0.001 (0) - O[18O] 1.469e-16 1.471e-16 -15.833 -15.832 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) +O(0) 9.745e-13 + O2 4.853e-13 4.861e-13 -12.314 -12.313 0.001 (0) + O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.863 -125.862 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.103 -128.102 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.997 -136.997 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.238 -139.237 0.001 (0) [14C](4) 4.807e-16 H[14C]O3- 3.883e-16 3.552e-16 -15.411 -15.449 -0.039 (0) [14C]O2 8.080e-17 8.093e-17 -16.093 -16.092 0.001 (0) CaH[14C]O3+ 8.200e-18 7.522e-18 -17.086 -17.124 -0.037 (0) - H[14C]O2[18O]- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) - H[14C]O[18O]O- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) H[14C][18O]O2- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) + H[14C]O[18O]O- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) + H[14C]O2[18O]- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) Ca[14C]O3 4.495e-19 4.502e-19 -18.347 -18.347 0.001 (0) [14C]O[18O] 3.360e-19 3.365e-19 -18.474 -18.473 0.001 (0) [14C]O3-2 2.306e-19 1.615e-19 -18.637 -18.792 -0.155 (0) CaH[14C]O2[18O]+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) - CaH[14C]O[18O]O+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) CaH[14C][18O]O2+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) + CaH[14C]O[18O]O+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) Ca[14C]O2[18O] 2.691e-21 2.695e-21 -20.570 -20.569 0.001 (0) H[14C]O[18O]2- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0) H[14C][18O]2O- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0) @@ -51826,29 +51816,29 @@ O(0) 7.391e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.472e-16 - O[18O] 1.469e-16 1.471e-16 -15.833 -15.832 0.001 (0) - [18O]2 1.465e-19 1.468e-19 -18.834 -18.833 0.001 (0) +[18O](0) 1.940e-15 + O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) + [18O]2 1.932e-18 1.935e-18 -17.714 -17.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.00 -125.86 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 + [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -16.54 -18.83 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51862,14 +51852,14 @@ O(0) 7.391e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.05 -123.91 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.32 -39.47 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.54 -13.43 -2.89 O2 - O[18O](g) -13.24 -16.13 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51933,23 +51923,23 @@ Calcite 4.41e-02 R(18O) 1.99521e-03 -4.9833 permil R(13C) 1.11484e-02 -2.8428 permil - R(14C) 8.14878e-14 6.9299 pmc + R(14C) 8.14883e-14 6.9299 pmc R(18O) H2O(l) 1.99520e-03 -4.9849 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9849 permil R(13C) CO2(aq) 1.10686e-02 -9.979 permil - R(14C) CO2(aq) 8.03248e-14 6.831 pmc + R(14C) CO2(aq) 8.03253e-14 6.831 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9849 permil R(13C) HCO3- 1.11649e-02 -1.3659 permil - R(14C) HCO3- 8.17285e-14 6.9504 pmc + R(14C) HCO3- 8.17290e-14 6.9504 pmc R(18O) CO3-2 1.99520e-03 -4.9849 permil R(13C) CO3-2 1.11489e-02 -2.7991 permil - R(14C) CO3-2 8.14941e-14 6.9304 pmc + R(14C) CO3-2 8.14946e-14 6.9305 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11870e-02 0.61202 permil - R(14C) Calcite 8.20526e-14 6.9779 pmc + R(14C) Calcite 8.20531e-14 6.978 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51959,12 +51949,12 @@ Calcite 4.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6205e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.771e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51984,14 +51974,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.128 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52006,24 +51996,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.535 -123.534 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.143 -126.142 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52031,23 +52021,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.298e-40 - H2 4.149e-40 4.156e-40 -39.382 -39.381 0.001 (0) -O(0) 4.819e-14 - O2 2.400e-14 2.404e-14 -13.620 -13.619 0.001 (0) - O[18O] 9.577e-17 9.593e-17 -16.019 -16.018 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.034 -40.033 0.001 (0) +O(0) 9.700e-13 + O2 4.831e-13 4.839e-13 -12.316 -12.315 0.001 (0) + O[18O] 1.928e-15 1.931e-15 -14.715 -14.714 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.491 -125.490 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.099 -128.098 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -52056,56 +52046,56 @@ O(0) 4.819e-14 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.630 -136.630 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.238 -139.237 0.001 (0) [14C](4) 4.759e-16 H[14C]O3- 3.844e-16 3.517e-16 -15.415 -15.454 -0.039 (0) [14C]O2 7.999e-17 8.012e-17 -16.097 -16.096 0.001 (0) - CaH[14C]O3+ 8.117e-18 7.446e-18 -17.091 -17.128 -0.037 (0) - H[14C]O2[18O]- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) - H[14C]O[18O]O- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + CaH[14C]O3+ 8.118e-18 7.446e-18 -17.091 -17.128 -0.037 (0) H[14C][18O]O2- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + H[14C]O[18O]O- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + H[14C]O2[18O]- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) Ca[14C]O3 4.450e-19 4.457e-19 -18.352 -18.351 0.001 (0) [14C]O[18O] 3.326e-19 3.332e-19 -18.478 -18.477 0.001 (0) [14C]O3-2 2.283e-19 1.599e-19 -18.642 -18.796 -0.155 (0) CaH[14C]O2[18O]+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) - CaH[14C]O[18O]O+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) CaH[14C][18O]O2+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) + CaH[14C]O[18O]O+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) Ca[14C]O2[18O] 2.664e-21 2.668e-21 -20.575 -20.574 0.001 (0) - H[14C]O[18O]2- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) H[14C][18O]2O- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) H[14C][18O]O[18O]- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) + H[14C]O[18O]2- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) [14C]O2[18O]-2 1.366e-21 9.572e-22 -20.864 -21.019 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.596e-17 - O[18O] 9.577e-17 9.593e-17 -16.019 -16.018 0.001 (0) - [18O]2 9.554e-20 9.570e-20 -19.020 -19.019 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.931e-15 + O[18O] 1.928e-15 1.931e-15 -14.715 -14.714 0.001 (0) + [18O]2 1.923e-18 1.926e-18 -17.716 -17.715 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -133.77 -136.63 -2.86 [14C]H4 + [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52119,14 +52109,14 @@ O(0) 4.819e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.67 -123.53 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.73 -13.62 -2.89 O2 - O[18O](g) -13.43 -16.32 -2.89 O[18O] + O2(g) -9.42 -12.32 -2.89 O2 + O[18O](g) -12.12 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52190,23 +52180,23 @@ Calcite 4.46e-02 R(18O) 1.99521e-03 -4.9832 permil R(13C) 1.11486e-02 -2.8283 permil - R(14C) 8.06795e-14 6.8612 pmc + R(14C) 8.06800e-14 6.8612 pmc R(18O) H2O(l) 1.99520e-03 -4.9847 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9847 permil R(13C) CO2(aq) 1.10688e-02 -9.9647 permil - R(14C) CO2(aq) 7.95280e-14 6.7632 pmc + R(14C) CO2(aq) 7.95285e-14 6.7633 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99520e-03 -4.9847 permil R(13C) HCO3- 1.11651e-02 -1.3515 permil - R(14C) HCO3- 8.09178e-14 6.8814 pmc + R(14C) HCO3- 8.09183e-14 6.8815 pmc R(18O) CO3-2 1.99520e-03 -4.9847 permil R(13C) CO3-2 1.11491e-02 -2.7846 permil - R(14C) CO3-2 8.06857e-14 6.8617 pmc + R(14C) CO3-2 8.06862e-14 6.8617 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11872e-02 0.6265 permil - R(14C) Calcite 8.12386e-14 6.9087 pmc + R(14C) Calcite 8.12391e-14 6.9088 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52216,12 +52206,12 @@ Calcite 4.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2834e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2682e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6822e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.56e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52241,14 +52231,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.131 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52263,14 +52253,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.558 -123.557 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.138 -126.137 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -52278,9 +52268,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52288,81 +52278,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.190e-40 - H2 4.095e-40 4.102e-40 -39.388 -39.387 0.001 (0) -O(0) 4.948e-14 - O2 2.464e-14 2.468e-14 -13.608 -13.608 0.001 (0) - O[18O] 9.832e-17 9.848e-17 -16.007 -16.007 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.033 -40.032 0.001 (0) +O(0) 9.643e-13 + O2 4.802e-13 4.810e-13 -12.319 -12.318 0.001 (0) + O[18O] 1.916e-15 1.919e-15 -14.718 -14.717 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.514 -125.513 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.094 -128.093 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.657 -136.657 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.237 -139.236 0.001 (0) [14C](4) 4.712e-16 H[14C]O3- 3.806e-16 3.482e-16 -15.420 -15.458 -0.039 (0) [14C]O2 7.919e-17 7.932e-17 -16.101 -16.101 0.001 (0) CaH[14C]O3+ 8.037e-18 7.373e-18 -17.095 -17.132 -0.037 (0) - H[14C]O2[18O]- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) - H[14C]O[18O]O- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) H[14C][18O]O2- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) + H[14C]O[18O]O- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) + H[14C]O2[18O]- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) Ca[14C]O3 4.406e-19 4.413e-19 -18.356 -18.355 0.001 (0) [14C]O[18O] 3.293e-19 3.299e-19 -18.482 -18.482 0.001 (0) [14C]O3-2 2.260e-19 1.583e-19 -18.646 -18.800 -0.155 (0) CaH[14C]O2[18O]+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) - CaH[14C]O[18O]O+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) CaH[14C][18O]O2+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) + CaH[14C]O[18O]O+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) Ca[14C]O2[18O] 2.637e-21 2.642e-21 -20.579 -20.578 0.001 (0) + H[14C][18O]O[18O]- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) H[14C]O[18O]2- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) H[14C][18O]2O- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) - H[14C][18O]O[18O]- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) [14C]O2[18O]-2 1.353e-21 9.477e-22 -20.869 -21.023 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.852e-17 - O[18O] 9.832e-17 9.848e-17 -16.007 -16.007 0.001 (0) - [18O]2 9.809e-20 9.825e-20 -19.008 -19.008 0.001 (0) +[18O](0) 1.920e-15 + O[18O] 1.916e-15 1.919e-15 -14.718 -14.717 0.001 (0) + [18O]2 1.912e-18 1.915e-18 -17.719 -17.718 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.65 -125.51 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 + [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.72 -19.01 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52376,14 +52366,14 @@ O(0) 4.948e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.70 -123.56 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.24 -39.39 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.61 -2.89 O2 - O[18O](g) -13.42 -16.31 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52447,23 +52437,23 @@ Calcite 4.51e-02 R(18O) 1.99521e-03 -4.9831 permil R(13C) 1.11487e-02 -2.8142 permil - R(14C) 7.98870e-14 6.7938 pmc + R(14C) 7.98875e-14 6.7938 pmc R(18O) H2O(l) 1.99520e-03 -4.9846 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9846 permil R(13C) CO2(aq) 1.10690e-02 -9.9506 permil - R(14C) CO2(aq) 7.87468e-14 6.6968 pmc + R(14C) CO2(aq) 7.87473e-14 6.6968 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99520e-03 -4.9846 permil R(13C) HCO3- 1.11652e-02 -1.3373 permil - R(14C) HCO3- 8.01230e-14 6.8138 pmc + R(14C) HCO3- 8.01235e-14 6.8139 pmc R(18O) CO3-2 1.99520e-03 -4.9846 permil R(13C) CO3-2 1.11492e-02 -2.7705 permil - R(14C) CO3-2 7.98932e-14 6.7943 pmc + R(14C) CO3-2 7.98937e-14 6.7943 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11874e-02 0.64069 permil - R(14C) Calcite 8.04407e-14 6.8408 pmc + R(14C) Calcite 8.04412e-14 6.8409 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52473,12 +52463,12 @@ Calcite 4.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2546e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2399e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7424e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7556e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52498,14 +52488,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.129 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52520,24 +52510,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.546 -123.546 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.137 -126.136 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52545,81 +52535,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.245e-40 - H2 4.123e-40 4.129e-40 -39.385 -39.384 0.001 (0) -O(0) 4.881e-14 - O2 2.431e-14 2.435e-14 -13.614 -13.614 0.001 (0) - O[18O] 9.700e-17 9.716e-17 -16.013 -16.013 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.033 -40.032 0.001 (0) +O(0) 9.637e-13 + O2 4.799e-13 4.807e-13 -12.319 -12.318 0.001 (0) + O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.502 -125.501 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.093 -128.092 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.650 -136.649 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.241 -139.240 0.001 (0) [14C](4) 4.665e-16 H[14C]O3- 3.769e-16 3.448e-16 -15.424 -15.462 -0.039 (0) [14C]O2 7.842e-17 7.855e-17 -16.106 -16.105 0.001 (0) CaH[14C]O3+ 7.958e-18 7.300e-18 -17.099 -17.137 -0.037 (0) - H[14C]O2[18O]- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) - H[14C]O[18O]O- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) H[14C][18O]O2- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) + H[14C]O[18O]O- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) + H[14C]O2[18O]- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) Ca[14C]O3 4.363e-19 4.370e-19 -18.360 -18.360 0.001 (0) [14C]O[18O] 3.261e-19 3.266e-19 -18.487 -18.486 0.001 (0) [14C]O3-2 2.238e-19 1.568e-19 -18.650 -18.805 -0.155 (0) CaH[14C]O2[18O]+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) - CaH[14C]O[18O]O+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) CaH[14C][18O]O2+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) + CaH[14C]O[18O]O+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) Ca[14C]O2[18O] 2.611e-21 2.616e-21 -20.583 -20.582 0.001 (0) - H[14C]O[18O]2- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) - H[14C][18O]2O- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) - H[14C][18O]O[18O]- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) + H[14C]O[18O]2- 1.500e-21 1.373e-21 -20.824 -20.862 -0.039 (0) + H[14C][18O]2O- 1.500e-21 1.373e-21 -20.824 -20.862 -0.039 (0) + H[14C][18O]O[18O]- 1.500e-21 1.373e-21 -20.824 -20.862 -0.039 (0) [14C]O2[18O]-2 1.340e-21 9.384e-22 -20.873 -21.028 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.719e-17 - O[18O] 9.700e-17 9.716e-17 -16.013 -16.013 0.001 (0) - [18O]2 9.676e-20 9.692e-20 -19.014 -19.014 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.919e-15 + O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) + [18O]2 1.911e-18 1.914e-18 -17.719 -17.718 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.64 -125.50 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 + [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.72 -19.01 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52633,14 +52623,14 @@ O(0) 4.881e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.69 -123.55 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.61 -2.89 O2 - O[18O](g) -13.42 -16.31 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52704,23 +52694,23 @@ Calcite 4.56e-02 R(18O) 1.99521e-03 -4.9829 permil R(13C) 1.11489e-02 -2.8003 permil - R(14C) 7.91100e-14 6.7277 pmc + R(14C) 7.91105e-14 6.7277 pmc R(18O) H2O(l) 1.99521e-03 -4.9844 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.9844 permil R(13C) CO2(aq) 1.10691e-02 -9.9369 permil - R(14C) CO2(aq) 7.79809e-14 6.6317 pmc + R(14C) CO2(aq) 7.79814e-14 6.6317 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9844 permil R(13C) HCO3- 1.11654e-02 -1.3234 permil - R(14C) HCO3- 7.93436e-14 6.7476 pmc + R(14C) HCO3- 7.93441e-14 6.7476 pmc R(18O) CO3-2 1.99521e-03 -4.9844 permil R(13C) CO3-2 1.11494e-02 -2.7566 permil - R(14C) CO3-2 7.91161e-14 6.7282 pmc + R(14C) CO3-2 7.91166e-14 6.7282 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11875e-02 0.6546 permil - R(14C) Calcite 7.96582e-14 6.7743 pmc + R(14C) Calcite 7.96587e-14 6.7743 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52730,12 +52720,12 @@ Calcite 4.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.236e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2219e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6528e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6663e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52755,14 +52745,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.164 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52777,13 +52767,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.821 -123.820 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.147 -126.146 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -52792,9 +52782,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52802,23 +52792,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.039e-40 - H2 3.520e-40 3.525e-40 -39.454 -39.453 0.001 (0) -O(0) 6.697e-14 - O2 3.335e-14 3.341e-14 -13.477 -13.476 0.001 (0) - O[18O] 1.331e-16 1.333e-16 -15.876 -15.875 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) +O(0) 9.746e-13 + O2 4.854e-13 4.862e-13 -12.314 -12.313 0.001 (0) + O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.777 -125.776 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.103 -128.102 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -52827,56 +52817,56 @@ O(0) 6.697e-14 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.929 -136.928 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.255 -139.254 0.001 (0) [14C](4) 4.620e-16 H[14C]O3- 3.732e-16 3.414e-16 -15.428 -15.467 -0.039 (0) [14C]O2 7.765e-17 7.778e-17 -16.110 -16.109 0.001 (0) CaH[14C]O3+ 7.881e-18 7.229e-18 -17.103 -17.141 -0.037 (0) - H[14C]O2[18O]- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) - H[14C]O[18O]O- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) H[14C][18O]O2- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) + H[14C]O[18O]O- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) + H[14C]O2[18O]- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) Ca[14C]O3 4.320e-19 4.327e-19 -18.364 -18.364 0.001 (0) [14C]O[18O] 3.229e-19 3.234e-19 -18.491 -18.490 0.001 (0) [14C]O3-2 2.216e-19 1.553e-19 -18.654 -18.809 -0.155 (0) CaH[14C]O2[18O]+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) - CaH[14C]O[18O]O+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) CaH[14C][18O]O2+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) + CaH[14C]O[18O]O+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) Ca[14C]O2[18O] 2.586e-21 2.590e-21 -20.587 -20.587 0.001 (0) - H[14C]O[18O]2- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) H[14C][18O]2O- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) H[14C][18O]O[18O]- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) + H[14C]O[18O]2- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) [14C]O2[18O]-2 1.327e-21 9.293e-22 -20.877 -21.032 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.333e-16 - O[18O] 1.331e-16 1.333e-16 -15.876 -15.875 0.001 (0) - [18O]2 1.328e-19 1.330e-19 -18.877 -18.876 0.001 (0) +[18O](0) 1.941e-15 + O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) + [18O]2 1.932e-18 1.935e-18 -17.714 -17.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.92 -125.78 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -134.07 -136.93 -2.86 [14C]H4 + [14C]H4(g) -136.39 -139.25 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -16.59 -18.88 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52890,14 +52880,14 @@ O(0) 6.697e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.96 -123.82 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.58 -13.48 -2.89 O2 - O[18O](g) -13.28 -16.18 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52961,23 +52951,23 @@ Calcite 4.61e-02 R(18O) 1.99521e-03 -4.9828 permil R(13C) 1.11490e-02 -2.7867 permil - R(14C) 7.83479e-14 6.6629 pmc + R(14C) 7.83484e-14 6.6629 pmc R(18O) H2O(l) 1.99521e-03 -4.9843 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.9843 permil R(13C) CO2(aq) 1.10693e-02 -9.9234 permil - R(14C) CO2(aq) 7.72297e-14 6.5678 pmc + R(14C) CO2(aq) 7.72302e-14 6.5678 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9843 permil R(13C) HCO3- 1.11656e-02 -1.3098 permil - R(14C) HCO3- 7.85793e-14 6.6826 pmc + R(14C) HCO3- 7.85798e-14 6.6826 pmc R(18O) CO3-2 1.99521e-03 -4.9843 permil R(13C) CO3-2 1.11495e-02 -2.743 permil - R(14C) CO3-2 7.83539e-14 6.6634 pmc + R(14C) CO3-2 7.83544e-14 6.6634 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11877e-02 0.66825 permil - R(14C) Calcite 7.88909e-14 6.709 pmc + R(14C) Calcite 7.88914e-14 6.7091 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52987,12 +52977,12 @@ Calcite 4.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.261e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5463e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.697e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53012,14 +53002,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.219 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53034,24 +53024,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.260 -124.260 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.147 -126.146 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53059,81 +53049,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.466e-40 - H2 2.733e-40 2.738e-40 -39.563 -39.563 0.001 (0) -O(0) 1.110e-13 - O2 5.530e-14 5.540e-14 -13.257 -13.257 0.001 (0) - O[18O] 2.207e-16 2.210e-16 -15.656 -15.656 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) +O(0) 9.749e-13 + O2 4.855e-13 4.863e-13 -12.314 -12.313 0.001 (0) + O[18O] 1.937e-15 1.941e-15 -14.713 -14.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.216 -126.215 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.103 -128.102 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.372 -137.372 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.259 -139.259 0.001 (0) [14C](4) 4.575e-16 H[14C]O3- 3.696e-16 3.381e-16 -15.432 -15.471 -0.039 (0) [14C]O2 7.691e-17 7.703e-17 -16.114 -16.113 0.001 (0) - CaH[14C]O3+ 7.805e-18 7.159e-18 -17.108 -17.145 -0.037 (0) - H[14C]O2[18O]- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) - H[14C]O[18O]O- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + CaH[14C]O3+ 7.805e-18 7.160e-18 -17.108 -17.145 -0.037 (0) H[14C][18O]O2- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + H[14C]O[18O]O- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + H[14C]O2[18O]- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) Ca[14C]O3 4.279e-19 4.286e-19 -18.369 -18.368 0.001 (0) [14C]O[18O] 3.198e-19 3.203e-19 -18.495 -18.494 0.001 (0) [14C]O3-2 2.195e-19 1.538e-19 -18.659 -18.813 -0.155 (0) CaH[14C]O2[18O]+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) - CaH[14C]O[18O]O+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) CaH[14C][18O]O2+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) + CaH[14C]O[18O]O+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) Ca[14C]O2[18O] 2.561e-21 2.565e-21 -20.592 -20.591 0.001 (0) + H[14C][18O]O[18O]- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) H[14C]O[18O]2- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) H[14C][18O]2O- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) - H[14C][18O]O[18O]- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) [14C]O2[18O]-2 1.314e-21 9.203e-22 -20.881 -21.036 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.211e-16 - O[18O] 2.207e-16 2.210e-16 -15.656 -15.656 0.001 (0) - [18O]2 2.202e-19 2.205e-19 -18.657 -18.657 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.941e-15 + O[18O] 1.937e-15 1.941e-15 -14.713 -14.712 0.001 (0) + [18O]2 1.933e-18 1.936e-18 -17.714 -17.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.36 -126.22 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -134.51 -137.37 -2.86 [14C]H4 + [14C]H4(g) -136.40 -139.26 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53147,14 +53137,14 @@ O(0) 1.110e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.40 -124.26 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.36 -13.26 -2.89 O2 - O[18O](g) -13.06 -15.96 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53218,23 +53208,23 @@ Calcite 4.66e-02 R(18O) 1.99521e-03 -4.9827 permil R(13C) 1.11492e-02 -2.7734 permil - R(14C) 7.76003e-14 6.5993 pmc + R(14C) 7.76008e-14 6.5993 pmc R(18O) H2O(l) 1.99521e-03 -4.9842 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.9842 permil R(13C) CO2(aq) 1.10694e-02 -9.9101 permil - R(14C) CO2(aq) 7.64928e-14 6.5051 pmc + R(14C) CO2(aq) 7.64933e-14 6.5052 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9842 permil R(13C) HCO3- 1.11657e-02 -1.2964 permil - R(14C) HCO3- 7.78295e-14 6.6188 pmc + R(14C) HCO3- 7.78300e-14 6.6188 pmc R(18O) CO3-2 1.99521e-03 -4.9842 permil R(13C) CO3-2 1.11497e-02 -2.7297 permil - R(14C) CO3-2 7.76063e-14 6.5998 pmc + R(14C) CO3-2 7.76068e-14 6.5998 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11878e-02 0.68164 permil - R(14C) Calcite 7.81382e-14 6.645 pmc + R(14C) Calcite 7.81387e-14 6.6451 pmc --------------------------------Isotope Alphas--------------------------------- @@ -53244,12 +53234,12 @@ Calcite 4.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2632e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6187e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6317e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53269,14 +53259,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.245 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53291,14 +53281,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.471 -124.470 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.175 -126.174 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -53306,9 +53296,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53316,50 +53306,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.842e-40 - H2 2.421e-40 2.425e-40 -39.616 -39.615 0.001 (0) -O(0) 1.415e-13 - O2 7.049e-14 7.060e-14 -13.152 -13.151 0.001 (0) - O[18O] 2.813e-16 2.817e-16 -15.551 -15.550 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) +O(0) 1.006e-12 + O2 5.012e-13 5.020e-13 -12.300 -12.299 0.001 (0) + O[18O] 2.000e-15 2.003e-15 -14.699 -14.698 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.427 -126.426 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.131 -128.130 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.587 -137.587 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.291 -139.290 0.001 (0) [14C](4) 4.532e-16 H[14C]O3- 3.661e-16 3.349e-16 -15.436 -15.475 -0.039 (0) [14C]O2 7.617e-17 7.630e-17 -16.118 -16.117 0.001 (0) CaH[14C]O3+ 7.730e-18 7.091e-18 -17.112 -17.149 -0.037 (0) - H[14C]O2[18O]- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) - H[14C]O[18O]O- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) H[14C][18O]O2- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) + H[14C]O[18O]O- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) + H[14C]O2[18O]- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) Ca[14C]O3 4.238e-19 4.245e-19 -18.373 -18.372 0.001 (0) [14C]O[18O] 3.167e-19 3.173e-19 -18.499 -18.499 0.001 (0) [14C]O3-2 2.174e-19 1.523e-19 -18.663 -18.817 -0.155 (0) CaH[14C]O2[18O]+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) - CaH[14C]O[18O]O+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) CaH[14C][18O]O2+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) + CaH[14C]O[18O]O+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) Ca[14C]O2[18O] 2.537e-21 2.541e-21 -20.596 -20.595 0.001 (0) H[14C]O[18O]2- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0) H[14C][18O]2O- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0) @@ -53368,29 +53358,29 @@ O(0) 1.415e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.818e-16 - O[18O] 2.813e-16 2.817e-16 -15.551 -15.550 0.001 (0) - [18O]2 2.806e-19 2.811e-19 -18.552 -18.551 0.001 (0) +[18O](0) 2.004e-15 + O[18O] 2.000e-15 2.003e-15 -14.699 -14.698 0.001 (0) + [18O]2 1.995e-18 1.998e-18 -17.700 -17.699 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -134.73 -137.59 -2.86 [14C]H4 + [14C]H4(g) -136.43 -139.29 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -16.26 -18.55 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53404,14 +53394,14 @@ O(0) 1.415e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.61 -124.47 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.26 -13.15 -2.89 O2 - O[18O](g) -12.96 -15.85 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53475,23 +53465,23 @@ Calcite 4.71e-02 R(18O) 1.99521e-03 -4.9825 permil R(13C) 1.11493e-02 -2.7603 permil - R(14C) 7.68669e-14 6.5369 pmc + R(14C) 7.68674e-14 6.537 pmc R(18O) H2O(l) 1.99521e-03 -4.984 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.984 permil R(13C) CO2(aq) 1.10695e-02 -9.8971 permil - R(14C) CO2(aq) 7.57699e-14 6.4436 pmc + R(14C) CO2(aq) 7.57704e-14 6.4437 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.984 permil R(13C) HCO3- 1.11659e-02 -1.2833 permil - R(14C) HCO3- 7.70940e-14 6.5562 pmc + R(14C) HCO3- 7.70945e-14 6.5563 pmc R(18O) CO3-2 1.99521e-03 -4.984 permil R(13C) CO3-2 1.11498e-02 -2.7166 permil - R(14C) CO3-2 7.68729e-14 6.5374 pmc + R(14C) CO3-2 7.68734e-14 6.5375 pmc R(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.11880e-02 0.69477 permil - R(14C) Calcite 7.73997e-14 6.5822 pmc + R(14C) Calcite 7.74002e-14 6.5823 pmc --------------------------------Isotope Alphas--------------------------------- @@ -53501,12 +53491,12 @@ Calcite 4.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2444e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2297e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8665e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7443e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53526,14 +53516,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.218 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53548,24 +53538,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.259 -124.259 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.135 -126.135 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53573,23 +53563,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.469e-40 - H2 2.735e-40 2.739e-40 -39.563 -39.562 0.001 (0) -O(0) 1.109e-13 - O2 5.525e-14 5.534e-14 -13.258 -13.257 0.001 (0) - O[18O] 2.205e-16 2.208e-16 -15.657 -15.656 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.032 -40.031 0.001 (0) +O(0) 9.617e-13 + O2 4.789e-13 4.797e-13 -12.320 -12.319 0.001 (0) + O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.215 -126.215 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.091 -128.090 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -53598,56 +53588,56 @@ O(0) 1.109e-13 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.380 -137.379 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.256 -139.255 0.001 (0) [14C](4) 4.489e-16 H[14C]O3- 3.626e-16 3.317e-16 -15.441 -15.479 -0.039 (0) [14C]O2 7.545e-17 7.558e-17 -16.122 -16.122 0.001 (0) CaH[14C]O3+ 7.657e-18 7.024e-18 -17.116 -17.153 -0.037 (0) - H[14C]O2[18O]- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) - H[14C]O[18O]O- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) H[14C][18O]O2- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) + H[14C]O[18O]O- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) + H[14C]O2[18O]- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) Ca[14C]O3 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) [14C]O[18O] 3.138e-19 3.143e-19 -18.503 -18.503 0.001 (0) [14C]O3-2 2.153e-19 1.509e-19 -18.667 -18.821 -0.155 (0) CaH[14C]O2[18O]+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) - CaH[14C]O[18O]O+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) CaH[14C][18O]O2+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) + CaH[14C]O[18O]O+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) Ca[14C]O2[18O] 2.513e-21 2.517e-21 -20.600 -20.599 0.001 (0) - H[14C]O[18O]2- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) - H[14C][18O]2O- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) - H[14C][18O]O[18O]- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) + H[14C][18O]2O- 1.444e-21 1.321e-21 -20.841 -20.879 -0.039 (0) + H[14C][18O]O[18O]- 1.444e-21 1.321e-21 -20.841 -20.879 -0.039 (0) + H[14C]O[18O]2- 1.444e-21 1.321e-21 -20.841 -20.879 -0.039 (0) [14C]O2[18O]-2 1.289e-21 9.029e-22 -20.890 -21.044 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.209e-16 - O[18O] 2.205e-16 2.208e-16 -15.657 -15.656 0.001 (0) - [18O]2 2.199e-19 2.203e-19 -18.658 -18.657 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.915e-15 + O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) + [18O]2 1.907e-18 1.910e-18 -17.720 -17.719 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -134.52 -137.38 -2.86 [14C]H4 + [14C]H4(g) -136.40 -139.26 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53661,14 +53651,14 @@ O(0) 1.109e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.40 -124.26 -2.86 CH4 + CH4(g) -123.27 -126.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.36 -13.26 -2.89 O2 - O[18O](g) -13.06 -15.96 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53732,23 +53722,23 @@ Calcite 4.76e-02 R(18O) 1.99521e-03 -4.9824 permil R(13C) 1.11495e-02 -2.7474 permil - R(14C) 7.61473e-14 6.4757 pmc + R(14C) 7.61478e-14 6.4758 pmc R(18O) H2O(l) 1.99521e-03 -4.9839 permil R(18O) OH- 1.92124e-03 -41.871 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.9839 permil R(13C) CO2(aq) 1.10697e-02 -9.8844 permil - R(14C) CO2(aq) 7.50605e-14 6.3833 pmc + R(14C) CO2(aq) 7.50609e-14 6.3833 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9839 permil R(13C) HCO3- 1.11660e-02 -1.2705 permil - R(14C) HCO3- 7.63722e-14 6.4949 pmc + R(14C) HCO3- 7.63727e-14 6.4949 pmc R(18O) CO3-2 1.99521e-03 -4.9839 permil R(13C) CO3-2 1.11500e-02 -2.7037 permil - R(14C) CO3-2 7.61531e-14 6.4762 pmc + R(14C) CO3-2 7.61536e-14 6.4763 pmc R(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.11881e-02 0.70766 permil - R(14C) Calcite 7.66750e-14 6.5206 pmc + R(14C) Calcite 7.66755e-14 6.5206 pmc --------------------------------Isotope Alphas--------------------------------- @@ -53758,12 +53748,12 @@ Calcite 4.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2703e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6696e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6828e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53783,14 +53773,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.264 Adjusted to redox equilibrium + pe = 11.456 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53805,14 +53795,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.621 -124.620 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.160 -126.160 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -53820,9 +53810,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53830,81 +53820,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.442e-40 - H2 2.221e-40 2.225e-40 -39.653 -39.653 0.001 (0) -O(0) 1.682e-13 - O2 8.375e-14 8.388e-14 -13.077 -13.076 0.001 (0) - O[18O] 3.342e-16 3.347e-16 -15.476 -15.475 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.038 -40.038 0.001 (0) +O(0) 9.897e-13 + O2 4.929e-13 4.937e-13 -12.307 -12.307 0.001 (0) + O[18O] 1.967e-15 1.970e-15 -14.706 -14.706 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.577 -126.576 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.116 -128.115 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.745 -137.745 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.285 -139.284 0.001 (0) [14C](4) 4.447e-16 H[14C]O3- 3.592e-16 3.286e-16 -15.445 -15.483 -0.039 (0) [14C]O2 7.475e-17 7.487e-17 -16.126 -16.126 0.001 (0) - CaH[14C]O3+ 7.585e-18 6.958e-18 -17.120 -17.157 -0.037 (0) - H[14C]O2[18O]- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) - H[14C]O[18O]O- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + CaH[14C]O3+ 7.586e-18 6.958e-18 -17.120 -17.157 -0.037 (0) H[14C][18O]O2- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + H[14C]O[18O]O- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + H[14C]O2[18O]- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) Ca[14C]O3 4.158e-19 4.165e-19 -18.381 -18.380 0.001 (0) [14C]O[18O] 3.108e-19 3.113e-19 -18.507 -18.507 0.001 (0) [14C]O3-2 2.133e-19 1.494e-19 -18.671 -18.826 -0.155 (0) CaH[14C]O2[18O]+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) - CaH[14C]O[18O]O+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) CaH[14C][18O]O2+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) + CaH[14C]O[18O]O+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) Ca[14C]O2[18O] 2.489e-21 2.493e-21 -20.604 -20.603 0.001 (0) + H[14C][18O]O[18O]- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) H[14C]O[18O]2- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) H[14C][18O]2O- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) - H[14C][18O]O[18O]- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) [14C]O2[18O]-2 1.277e-21 8.945e-22 -20.894 -21.048 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.348e-16 - O[18O] 3.342e-16 3.347e-16 -15.476 -15.475 0.001 (0) - [18O]2 3.334e-19 3.339e-19 -18.477 -18.476 0.001 (0) +[18O](0) 1.971e-15 + O[18O] 1.967e-15 1.970e-15 -14.706 -14.706 0.001 (0) + [18O]2 1.962e-18 1.965e-18 -17.707 -17.707 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 + [13C]H4(g) -125.26 -128.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -134.88 -137.74 -2.86 [14C]H4 + [14C]H4(g) -136.42 -139.28 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53918,14 +53908,14 @@ O(0) 1.682e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.76 -124.62 -2.86 CH4 + CH4(g) -123.30 -126.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.08 -2.89 O2 - O[18O](g) -12.88 -15.78 -2.89 O[18O] + O2(g) -9.41 -12.31 -2.89 O2 + O[18O](g) -12.11 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex21 b/phreeqc3-examples/ex21 index 28d33213..e255d814 100644 --- a/phreeqc3-examples/ex21 +++ b/phreeqc3-examples/ex21 @@ -1,6 +1,9 @@ +#DATABASE ../database/phreeqc.dat TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 +# NEW: viscosity effects in solution and Donnan EDL, (and, possibly correct co-ion in Donnan layer to the DLVO values) + +KNOBS; -tol 1e-16; -diagonal_scale true -KNOBS; -tol 1e-16 SOLUTION_MASTER_SPECIES # element species alk gfw_formula element_gfw Hto Hto 0.0 20 20 @@ -8,14 +11,14 @@ SOLUTION_MASTER_SPECIES Cl_tr Cl_tr- 0.0 36 36 Cs Cs+ 0.0 132.905 132.905 SOLUTION_SPECIES - Hto = Hto; log_k 0; -gamma 1e6 0; -dw 2.236e-9 - # Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23 - # Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 - # Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23 -# adapted for the harmonic mean calc's in version 3.4.2 - Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.6 - Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 - Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.6 +# start with finding tortuosity from HTO + Hto = Hto; log_k 0; -gamma 1e5 0; -dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated. +# estimate f_free and f_DL_charge, increase tortuosity + Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5 +# use erm_ddl to fit Na + Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3 +# use interlayer diffusion to fit Cs + Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3 SURFACE_MASTER_SPECIES Su_fes Su_fes- # Frayed Edge Sites Su_ii Su_ii- # Type II sites of intermediate strength @@ -49,7 +52,7 @@ SOLUTION 3 tracer solution pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 -# uncomment tracer concentrations and kg water 1 by 1... +# uncomment tracer concentrations and kg water 1 by 1... (the experimental water volumes are different) Hto 1.14e-6; -water 0.2 # Cl_tr 2.505e-2; -water 0.502 # Cs 1; Na_tr 1.87e-7; -water 1.02 @@ -78,8 +81,10 @@ USER_PUNCH 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) # 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) # adapted for the harmonic mean calc's in version 3.4.2 -140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) +140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) +151 correct_$ = ' false' +# 152 correct_$ = ' true' # if 'true' correct the co-ion concentrations in the Donnan volume 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' @@ -105,16 +110,15 @@ USER_PUNCH 360 nfilt1 = 1 # number of cells in filter 1 370 nfilt2 = 1 # number of cells in filter 2 380 nclay = 11 # number of clay cells -390 f_free = 0.117 # fraction of free pore water (0.01 - 1) -400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer -410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters +390 f_free = 0.11 # fraction of free pore water (0.01 - 1) +400 f_DL_charge = 0.48 # fraction of CEC charge in electrical double layer +# 400 f_free = 0.2 : f_DL_charge = 0.5 # higher f_free ===> higher f_DL_charge, found from Cl- and Na+ +410 tort_n = -1.00 # exponent in Archie's law, found from HTO 420 G_clay = por_clay^tort_n # geometrical factor -430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion -# 440 G_IL = 700 # geometrical factor for clay interlayers - # adapted for the harmonic mean calc's in version 3.4.2 -440 G_IL = 1300 # geometrical factor for clay interlayers +430 interlayer_D$ = 'true' # 'true' or 'false' for interlayer diffusion +440 G_IL = 1300 # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation 450 punch_time = 60 * 60 * 6 # punch time / seconds -460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization +460 profile$ = 'false' # 'true' or 'false' for c/x profile visualization 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 @@ -165,7 +169,7 @@ USER_PUNCH 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) -930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) +930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$ 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ 960 r1 = r1 + x diff --git a/phreeqc3-examples/ex21.out b/phreeqc3-examples/ex21.out index b97d6ce4..339f19af 100644 --- a/phreeqc3-examples/ex21.out +++ b/phreeqc3-examples/ex21.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -22,6 +23,7 @@ Reading input data for simulation 1. TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 KNOBS tolerance 1e-16 + diagonal_scale true SOLUTION_MASTER_SPECIES Hto Hto 0.0 20 20 Na_tr Na_tr+ 0.0 22 22 @@ -30,22 +32,22 @@ Reading input data for simulation 1. SOLUTION_SPECIES Hto = Hto log_k 0 - gamma 1e6 0 - dw 2.236e-9 - Na_tr+ = Na_tr+ - log_k 0 - gamma 4.0 0.075 - dw 1.33e-9 - erm_ddl 1.6 + gamma 1e5 0 + dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated. Cl_tr- = Cl_tr- log_k 0 gamma 3.5 0.015 - dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 + dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5 + Na_tr+ = Na_tr+ + log_k 0 + gamma 4.0 0.075 + dw 1.33e-9 0 0 0 0 0 0.5 + erm_ddl 1.3 Cs+ = Cs+ log_k 0 gamma 3.5 0.015 - dw 2.07e-9 - erm_ddl 1.6 + dw 2.07e-9 0 0 0 0 0 0.5 + erm_ddl 1.3 SURFACE_MASTER_SPECIES Su_fes Su_fes- # Frayed Edge Sites Su_ii Su_ii- # Type II sites of intermediate strength @@ -107,7 +109,7 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 123 + Specific Conductance (µS/cm, 25°C) = 122 Density (g/cm³) = 0.99708 Volume (L) = 1.00298 Viscosity (mPa s) = 0.89026 @@ -197,8 +199,9 @@ Reading input data for simulation 2. 110 thickn_clay = r_ext - r_int # clay thickness / m 120 por_clay = 0.159 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) - 140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) + 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) + 151 correct_$ = ' false' 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) @@ -216,14 +219,14 @@ Reading input data for simulation 2. 360 nfilt1 = 1 # number of cells in filter 1 370 nfilt2 = 1 # number of cells in filter 2 380 nclay = 11 # number of clay cells - 390 f_free = 0.117 # fraction of free pore water (0.01 - 1) - 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer - 410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters + 390 f_free = 0.11 # fraction of free pore water (0.01 - 1) + 400 f_DL_charge = 0.48 # fraction of CEC charge in electrical double layer + 410 tort_n = -1.00 # exponent in Archie's law, found from HTO 420 G_clay = por_clay^tort_n # geometrical factor - 430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion - 440 G_IL = 1300 # geometrical factor for clay interlayers + 430 interlayer_D$ = 'true' # 'true' or 'false' for interlayer diffusion + 440 G_IL = 1300 # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation 450 punch_time = 60 * 60 * 6 # punch time / seconds - 460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization + 460 profile$ = 'false' # 'true' or 'false' for c/x profile visualization 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 @@ -264,7 +267,7 @@ Reading input data for simulation 2. 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) - 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$ 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ 960 r1 = r1 + x @@ -433,12 +436,12 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 7.600 pe = 13.120 Equilibrium with O2(g) - Specific Conductance (µS/cm, 23°C) = 28957 + Specific Conductance (µS/cm, 23°C) = 29068 Density (g/cm³) = 1.01168 - Volume (L) = 0.20146 - Viscosity (mPa s) = 0.96825 + Volume (L) = 0.20147 + Viscosity (mPa s) = 0.96935 Activity of water = 0.990 - Ionic strength (mol/kgw) = 3.653e-01 + Ionic strength (mol/kgw) = 3.633e-01 Mass of water (kg) = 2.000e-01 Total carbon (mol/kg) = 4.811e-04 Total CO2 (mol/kg) = 4.811e-04 @@ -454,92 +457,94 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.191e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 - H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 + OH- 5.188e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 + H+ 3.237e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 C(4) 4.811e-04 - HCO3- 3.809e-04 2.707e-04 -3.419 -3.568 -0.148 25.73 - CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 - NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 - MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 - CO2 1.499e-05 1.585e-05 -4.824 -4.800 0.024 34.33 - CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 - MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 - CO3-2 1.901e-06 4.849e-07 -5.721 -6.314 -0.593 -1.67 - SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) - SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 - (CO2)2 3.964e-12 4.312e-12 -11.402 -11.365 0.037 68.67 + HCO3- 3.911e-04 2.781e-04 -3.408 -3.556 -0.148 25.30 + NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75 + MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70 + CO2 1.541e-05 1.628e-05 -4.812 -4.788 0.024 34.33 + CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 122.80 + CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61 + MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09 + CO3-2 1.949e-06 4.981e-07 -5.710 -6.303 -0.593 -1.75 + SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0) + KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01 + SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14 + (CO2)2 4.185e-12 4.551e-12 -11.378 -11.342 0.036 68.67 Ca 2.580e-02 - Ca+2 2.384e-02 6.616e-03 -1.623 -2.179 -0.557 -17.02 - CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 - CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 - CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 - CaOH+ 5.916e-08 4.327e-08 -7.228 -7.364 -0.136 (0) - CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) + Ca+2 2.429e-02 6.749e-03 -1.615 -2.171 -0.556 -17.03 + CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42 + CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 122.80 + CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61 + CaOH+ 6.034e-08 4.414e-08 -7.219 -7.355 -0.136 (0) + CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0) Cl 3.000e-01 - Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 - HCl 1.235e-09 1.767e-09 -8.908 -8.753 0.155 (0) + Cl- 3.000e-01 2.018e-01 -0.523 -0.695 -0.172 18.53 + HCl 1.239e-09 1.768e-09 -8.907 -8.752 0.155 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61 + H2 0.000e+00 0.000e+00 -44.617 -44.580 0.036 28.61 Hto 1.140e-09 Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) K 1.610e-03 - K+ 1.595e-03 1.064e-03 -2.797 -2.973 -0.176 9.40 - KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 + K+ 1.584e-03 1.057e-03 -2.800 -2.976 -0.176 9.40 + KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22 + KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01 Mg 1.690e-02 - Mg+2 1.509e-02 4.612e-03 -1.821 -2.336 -0.515 -20.64 - MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 - Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 - MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 - MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 - MgOH+ 7.495e-07 5.502e-07 -6.125 -6.259 -0.134 (0) + Mg+2 1.548e-02 4.737e-03 -1.810 -2.325 -0.514 -20.64 + MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62 + Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97 + MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70 + MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09 + MgOH+ 7.694e-07 5.651e-07 -6.114 -6.248 -0.134 (0) Na 2.400e-01 - Na+ 2.374e-01 1.721e-01 -0.624 -0.764 -0.140 -0.85 - NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 - NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 - NaOH 5.408e-18 5.883e-18 -17.267 -17.230 0.037 (0) -O(0) 2.437e-04 - O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 + Na+ 2.347e-01 1.701e-01 -0.629 -0.769 -0.140 -0.85 + NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 + NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75 + NaOH 5.351e-18 5.818e-18 -17.272 -17.235 0.036 (0) +O(0) 2.438e-04 + O2 1.219e-04 1.325e-04 -3.914 -3.878 0.036 30.24 S(6) 1.410e-02 - SO4-2 7.729e-03 1.805e-03 -2.112 -2.743 -0.632 16.64 - NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 - CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 - MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 - SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 - Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 - KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 - HSO4- 5.771e-09 4.222e-09 -8.239 -8.374 -0.136 40.64 - CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) + SO4-2 5.877e-03 1.376e-03 -2.231 -2.862 -0.631 32.29 + NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 + CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42 + MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62 + SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16 + KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22 + Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97 + HSO4- 4.398e-09 3.217e-09 -8.357 -8.493 -0.136 40.64 + CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0) Sr 5.050e-04 - Sr+2 4.637e-04 1.285e-04 -3.334 -3.891 -0.557 -16.73 - SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 - SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) - SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 - SrOH+ 3.705e-10 2.598e-10 -9.431 -9.585 -0.154 (0) + Sr+2 4.726e-04 1.312e-04 -3.325 -3.882 -0.557 -16.74 + SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16 + SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0) + SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14 + SrOH+ 3.780e-10 2.652e-10 -9.422 -9.576 -0.154 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(296 K, 1 atm) - Anhydrite -0.67 -4.92 -4.26 CaSO4 - Aragonite -0.17 -8.49 -8.32 CaCO3 - Arcanite -6.78 -8.69 -1.91 K2SO4 - Calcite -0.03 -8.49 -8.47 CaCO3 - Celestite 0.01 -6.63 -6.65 SrSO4 - CO2(g) -3.36 -4.80 -1.44 CO2 - Dolomite -0.09 -17.14 -17.05 CaMg(CO3)2 - Epsomite -3.36 -5.11 -1.75 MgSO4:7H2O - Gypsum -0.35 -4.93 -4.58 CaSO4:2H2O + Anhydrite -0.78 -5.03 -4.26 CaSO4 + Aragonite -0.15 -8.47 -8.32 CaCO3 + Arcanite -6.91 -8.81 -1.91 K2SO4 + Calcite -0.01 -8.47 -8.47 CaCO3 + Celestite -0.10 -6.74 -6.65 SrSO4 + CO2(g) -3.34 -4.79 -1.44 CO2 + Dolomite -0.05 -17.10 -17.05 CaMg(CO3)2 + Epsomite -3.47 -5.22 -1.75 MgSO4:7H2O + Gypsum -0.46 -5.04 -4.58 CaSO4:2H2O H2(g) -41.48 -44.58 -3.10 H2 H2O(g) -1.56 -0.00 1.55 H2O Halite -3.03 -1.46 1.57 NaCl - Hexahydrite -3.54 -5.11 -1.57 MgSO4:6H2O - Kieserite -3.91 -5.08 -1.17 MgSO4:H2O - Mirabilite -2.99 -4.32 -1.33 Na2SO4:10H2O + Hexahydrite -3.64 -5.21 -1.57 MgSO4:6H2O + Kieserite -4.02 -5.19 -1.17 MgSO4:H2O + Mirabilite -3.12 -4.44 -1.33 Na2SO4:10H2O O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000 - Strontianite -0.94 -10.21 -9.27 SrCO3 + Strontianite -0.92 -10.18 -9.27 SrCO3 Sylvite -4.56 -3.67 0.89 KCl - Thenardite -3.98 -4.27 -0.29 Na2SO4 + Thenardite -4.11 -4.40 -0.29 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -574,7 +579,7 @@ Reading input data for simulation 3. Fe(2) 0.0 Alkalinity 0.476 SOLUTION 5 - water 7.7322e-05 + water 7.2695e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -589,15 +594,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 5 equilibrate 5 - Su_ 3.8224e-04 5.2840e+05 6.6087e-04 + Su_ 5.4363e-04 5.2840e+05 6.6087e-04 Su_ii 7.4371e-06 Su_fes 6.9841e-07 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 5 equilibrate 5 - X 4.6718e-04 + X 5.8893e-04 SOLUTION 6 - water 9.5113e-05 + water 8.9423e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -612,15 +617,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 6 equilibrate 6 - Su_ 4.7019e-04 5.2840e+05 8.1293e-04 + Su_ 6.6871e-04 5.2840e+05 8.1293e-04 Su_ii 9.1484e-06 Su_fes 8.5911e-07 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 6 equilibrate 6 - X 5.7468e-04 + X 7.2444e-04 SOLUTION 7 - water 1.1291e-04 + water 1.0615e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -635,15 +640,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 7 equilibrate 7 - Su_ 5.5814e-04 5.2840e+05 9.6500e-04 + Su_ 7.9380e-04 5.2840e+05 9.6500e-04 Su_ii 1.0860e-05 Su_fes 1.0198e-06 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 7 equilibrate 7 - X 6.8218e-04 + X 8.5995e-04 SOLUTION 8 - water 1.3070e-04 + water 1.2288e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -658,15 +663,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 8 equilibrate 8 - Su_ 6.4610e-04 5.2840e+05 1.1171e-03 + Su_ 9.1889e-04 5.2840e+05 1.1171e-03 Su_ii 1.2571e-05 Su_fes 1.1805e-06 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 8 equilibrate 8 - X 7.8967e-04 + X 9.9547e-04 SOLUTION 9 - water 1.4849e-04 + water 1.3960e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -681,15 +686,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 9 equilibrate 9 - Su_ 7.3405e-04 5.2840e+05 1.2691e-03 + Su_ 1.0440e-03 5.2840e+05 1.2691e-03 Su_ii 1.4282e-05 Su_fes 1.3412e-06 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 9 equilibrate 9 - X 8.9717e-04 + X 1.1310e-03 SOLUTION 10 - water 1.6628e-04 + water 1.5633e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -704,15 +709,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 10 equilibrate 10 - Su_ 8.2200e-04 5.2840e+05 1.4212e-03 + Su_ 1.1691e-03 5.2840e+05 1.4212e-03 Su_ii 1.5994e-05 Su_fes 1.5019e-06 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 10 equilibrate 10 - X 1.0047e-03 + X 1.2665e-03 SOLUTION 11 - water 1.8407e-04 + water 1.7306e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -727,15 +732,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 11 equilibrate 11 - Su_ 9.0996e-04 5.2840e+05 1.5733e-03 + Su_ 1.2942e-03 5.2840e+05 1.5733e-03 Su_ii 1.7705e-05 Su_fes 1.6626e-06 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 11 equilibrate 11 - X 1.1122e-03 + X 1.4020e-03 SOLUTION 12 - water 2.0186e-04 + water 1.8979e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -750,15 +755,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 12 equilibrate 12 - Su_ 9.9791e-04 5.2840e+05 1.7253e-03 + Su_ 1.4192e-03 5.2840e+05 1.7253e-03 Su_ii 1.9416e-05 Su_fes 1.8233e-06 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 12 equilibrate 12 - X 1.2197e-03 + X 1.5375e-03 SOLUTION 13 - water 2.1966e-04 + water 2.0651e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -773,15 +778,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 13 equilibrate 13 - Su_ 1.0859e-03 5.2840e+05 1.8774e-03 + Su_ 1.5443e-03 5.2840e+05 1.8774e-03 Su_ii 2.1127e-05 Su_fes 1.9840e-06 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 13 equilibrate 13 - X 1.3272e-03 + X 1.6730e-03 SOLUTION 14 - water 2.3745e-04 + water 2.2324e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -796,15 +801,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 14 equilibrate 14 - Su_ 1.1738e-03 5.2840e+05 2.0295e-03 + Su_ 1.6694e-03 5.2840e+05 2.0295e-03 Su_ii 2.2839e-05 Su_fes 2.1448e-06 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 14 equilibrate 14 - X 1.4347e-03 + X 1.8085e-03 SOLUTION 15 - water 2.5524e-04 + water 2.3997e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -819,13 +824,13 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 15 equilibrate 15 - Su_ 1.2618e-03 5.2840e+05 2.1815e-03 + Su_ 1.7945e-03 5.2840e+05 2.1815e-03 Su_ii 2.4550e-05 Su_fes 2.3055e-06 - donnan 1.6711e-09 + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 15 equilibrate 15 - X 1.5422e-03 + X 1.9441e-03 SOLUTION 16 water 5.0266e-03 pH 7.6 @@ -874,29 +879,29 @@ Reading input data for simulation 3. MIX 3 4 6.6932e-04 MIX 4 - 5 1.9640e-04 + 5 1.9357e-04 MIX 5 - 6 1.5725e-04 + 6 1.5439e-04 MIX 6 - 7 1.8971e-04 + 7 1.8625e-04 MIX 7 - 8 2.2216e-04 + 8 2.1811e-04 MIX 8 - 9 2.5461e-04 + 9 2.4997e-04 MIX 9 - 10 2.8706e-04 + 10 2.8183e-04 MIX 10 - 11 3.1951e-04 + 11 3.1369e-04 MIX 11 - 12 3.5196e-04 + 12 3.4555e-04 MIX 12 - 13 3.8441e-04 + 13 3.7741e-04 MIX 13 - 14 4.1686e-04 + 14 4.0927e-04 MIX 14 - 15 4.4931e-04 + 15 4.4113e-04 MIX 15 - 16 7.7653e-04 + 16 7.6509e-04 MIX 16 17 4.2533e-03 END @@ -908,8 +913,8 @@ Reading input data for simulation 3. bcond 1 2 stagnant 15 timest 1.5429e+03 - multi_d true 2.5000e-09 1.5900e-01 0.0 9.9000e-01 - interlayer_d false 0.001 0.0 1300 + multi_d true 2.5000e-09 1.5900e-01 0.0 1 + interlayer_d true 0.001 0.0 1300 punch_frequency 14 punch_cells 17 USER_GRAPH 1 Example 21 @@ -928,245 +933,9 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-03, color = Green, symbol = None 60 put(a, 2) 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None - END + END WARNING: Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns... -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - - TRANSPORT - shifts 0 - punch_frequency 2 - punch_cells 3-17 - USER_GRAPH 1 -WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. - -detach - USER_GRAPH 5 Example 21 - -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" - -axis_scale x_axis 0 2.2220e+01 - -axis_scale y_axis 0 1.2e-9 - -axis_scale sy_axis 0 1.2e-9 - -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" - -headings Hto_free Hto_tot - -plot_concentration_vs x - -initial_solutions true - 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) - 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 - 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03 - 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03 - 50 GOTO 200 - 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03 - 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90 - 80 GOTO 200 - 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03 - 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03 - 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03 - 200 y1 = TOT("Hto") - 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus - 220 IF cell_no = 3 THEN put(y1, 15) - 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 - 240 y2 = SYS("Hto") / (tot("water") + edl("water")) - 250 REM y2 = y2 / 1.4281e+01# conc / kg solid - 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 - 270 IF (cell_no > 6) THEN GOTO 400 - 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None - 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None - 300 put(0, 15) - 400 put(xval, 14) - END -WARNING: -Calculating transport: 1 (mobile) cells, 0 shifts, 1 mixruns... - - END diff --git a/phreeqc3-examples/ex22.out b/phreeqc3-examples/ex22.out index f5e62278..baa2a407 100644 --- a/phreeqc3-examples/ex22.out +++ b/phreeqc3-examples/ex22.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -243,11 +244,11 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 ----------------------------Description of solution---------------------------- pH = 3.368 Charge balance - pe = 14.674 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 171 + pe = 14.672 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 165 Density (g/cm³) = 1.00156 Volume (L) = 1.01670 - Viscosity (mPa s) = 0.89000 + Viscosity (mPa s) = 0.89006 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.384e-04 Mass of water (kg) = 1.000e+00 @@ -270,22 +271,22 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 OH- 2.430e-11 2.372e-11 -10.614 -10.625 -0.010 -4.07 H2O 5.551e+01 9.930e-01 1.744 -0.003 0.000 18.06 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.338 -120.338 0.000 35.47 + CH4 0.000e+00 0.000e+00 -120.321 -120.321 0.000 35.47 C(4) 4.161e-01 CO2 4.095e-01 4.096e-01 -0.388 -0.388 0.000 34.43 (CO2)2 3.079e-03 3.079e-03 -2.512 -2.512 0.000 68.85 - HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.55 - CO3-2 5.227e-11 4.755e-11 -10.282 -10.323 -0.041 -4.00 -H(0) 1.149e-39 - H2 5.743e-40 5.743e-40 -39.241 -39.241 0.000 28.60 -O(0) 2.429e-14 - O2 1.214e-14 1.214e-14 -13.916 -13.916 0.000 30.38 + HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.61 + CO3-2 5.227e-11 4.754e-11 -10.282 -10.323 -0.041 -3.86 +H(0) 1.160e-39 + H2 5.798e-40 5.798e-40 -39.237 -39.237 0.000 28.60 +O(0) 2.383e-14 + O2 1.191e-14 1.192e-14 -13.924 -13.924 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 13 atm) - CH4(g) -117.53 -120.34 -2.81 CH4 + CH4(g) -117.51 -120.32 -2.81 CH4 CO2(g) 1.09 -0.39 -1.48 CO2 Pressure 13.2 atm, phi 0.928 H2(g) -36.13 -39.24 -3.11 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878 @@ -337,13 +338,13 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 ----------------------------Description of solution---------------------------- pH = 3.241 Charge balance - pe = 14.739 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 231 + pe = 14.793 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 218 Density (g/cm³) = 1.00523 Volume (L) = 1.02762 - Viscosity (mPa s) = 0.88987 + Viscosity (mPa s) = 0.88995 Activity of water = 0.987 - Ionic strength (mol/kgw) = 5.902e-04 + Ionic strength (mol/kgw) = 5.901e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.506e-01 @@ -360,30 +361,30 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.902e-04 5.747e-04 -3.229 -3.241 -0.012 0.00 - OH- 1.828e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02 + H+ 5.901e-04 5.746e-04 -3.229 -3.241 -0.012 0.00 + OH- 1.829e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02 H2O 5.551e+01 9.874e-01 1.744 -0.006 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.592 -119.592 0.000 35.49 + CH4 0.000e+00 0.000e+00 -120.022 -120.022 0.000 35.49 C(4) 7.506e-01 CO2 7.304e-01 7.304e-01 -0.136 -0.136 0.000 34.42 (CO2)2 9.792e-03 9.794e-03 -2.009 -2.009 0.000 68.84 - HCO3- 5.902e-04 5.742e-04 -3.229 -3.241 -0.012 24.57 - CO3-2 5.381e-11 4.824e-11 -10.269 -10.317 -0.047 -3.87 -H(0) 1.508e-39 - H2 7.538e-40 7.539e-40 -39.123 -39.123 0.000 28.59 -O(0) 1.357e-14 - O2 6.786e-15 6.787e-15 -14.168 -14.168 0.000 30.36 + HCO3- 5.901e-04 5.742e-04 -3.229 -3.241 -0.012 24.66 + CO3-2 5.380e-11 4.823e-11 -10.269 -10.317 -0.047 -3.73 +H(0) 1.177e-39 + H2 5.884e-40 5.885e-40 -39.230 -39.230 0.000 28.59 +O(0) 2.227e-14 + O2 1.114e-14 1.114e-14 -13.953 -13.953 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 26 atm) - CH4(g) -116.77 -119.59 -2.82 CH4 + CH4(g) -117.20 -120.02 -2.82 CH4 CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862 - H2(g) -36.01 -39.12 -3.11 H2 + H2(g) -36.12 -39.23 -3.11 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766 - O2(g) -11.26 -14.17 -2.91 O2 + O2(g) -11.05 -13.95 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -431,11 +432,11 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 2.399 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 267 + pe = 14.865 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 248 Density (g/cm³) = 1.00802 Volume (L) = 1.03574 - Viscosity (mPa s) = 0.88974 + Viscosity (mPa s) = 0.88983 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.833e-04 Mass of water (kg) = 9.999e-01 @@ -445,7 +446,7 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 Pressure (atm) = 37.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 + Iterations = 28 Total H = 1.110073e+02 Total O = 5.750746e+01 @@ -454,30 +455,30 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.833e-04 6.642e-04 -3.165 -3.178 -0.012 0.00 + H+ 6.833e-04 6.641e-04 -3.165 -3.178 -0.012 0.00 OH- 1.595e-11 1.548e-11 -10.797 -10.810 -0.013 -3.98 H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.04 -C(-4) 5.646e-21 - CH4 5.646e-21 5.647e-21 -20.248 -20.248 0.000 35.51 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.972 -119.972 0.000 35.51 C(4) 1.002e+00 CO2 9.669e-01 9.670e-01 -0.015 -0.015 0.000 34.42 (CO2)2 1.716e-02 1.717e-02 -1.765 -1.765 0.000 68.83 - HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.59 - CO3-2 5.495e-11 4.887e-11 -10.260 -10.311 -0.051 -3.76 -H(0) 9.525e-15 - H2 4.763e-15 4.763e-15 -14.322 -14.322 0.000 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.784 -63.784 0.000 30.35 + HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.70 + CO3-2 5.494e-11 4.887e-11 -10.260 -10.311 -0.051 -3.61 +H(0) 1.117e-39 + H2 5.584e-40 5.585e-40 -39.253 -39.253 0.000 28.59 +O(0) 2.393e-14 + O2 1.197e-14 1.197e-14 -13.922 -13.922 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 37 atm) - CH4(g) -17.42 -20.25 -2.82 CH4 + CH4(g) -117.15 -119.97 -2.82 CH4 CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803 - H2(g) -11.20 -14.32 -3.12 H2 + H2(g) -36.13 -39.25 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666 - O2(g) -60.87 -63.78 -2.91 O2 + O2(g) -11.01 -13.92 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -525,13 +526,13 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance - pe = 2.323 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 290 + pe = 14.877 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 267 Density (g/cm³) = 1.01002 Volume (L) = 1.04130 - Viscosity (mPa s) = 0.88964 + Viscosity (mPa s) = 0.88973 Activity of water = 0.980 - Ionic strength (mol/kgw) = 7.423e-04 + Ionic strength (mol/kgw) = 7.422e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.177e+00 @@ -548,30 +549,30 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.423e-04 7.207e-04 -3.129 -3.142 -0.013 0.00 + H+ 7.422e-04 7.206e-04 -3.129 -3.142 -0.013 0.00 OH- 1.480e-11 1.435e-11 -10.830 -10.843 -0.013 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.03 -C(-4) 5.128e-20 - CH4 5.128e-20 5.129e-20 -19.290 -19.290 0.000 35.52 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.727 -119.727 0.000 35.52 C(4) 1.177e+00 CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 34.41 (CO2)2 2.341e-02 2.341e-02 -1.631 -1.631 0.000 68.82 - HCO3- 7.423e-04 7.201e-04 -3.129 -3.143 -0.013 24.61 - CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.66 -H(0) 1.576e-14 - H2 7.881e-15 7.882e-15 -14.103 -14.103 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.233 -64.233 0.000 30.33 + HCO3- 7.422e-04 7.200e-04 -3.129 -3.143 -0.013 24.73 + CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.52 +H(0) 1.226e-39 + H2 6.128e-40 6.130e-40 -39.213 -39.213 0.000 28.58 +O(0) 1.936e-14 + O2 9.678e-15 9.679e-15 -14.014 -14.014 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 47 atm) - CH4(g) -16.46 -19.29 -2.83 CH4 + CH4(g) -116.90 -119.73 -2.83 CH4 CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753 - H2(g) -10.98 -14.10 -3.12 H2 + H2(g) -36.09 -39.21 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580 - O2(g) -61.32 -64.23 -2.92 O2 + O2(g) -11.10 -14.01 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -619,13 +620,13 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 ----------------------------Description of solution---------------------------- pH = 3.122 Charge balance - pe = 2.189 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 304 + pe = 14.890 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 278 Density (g/cm³) = 1.01134 Volume (L) = 1.04476 - Viscosity (mPa s) = 0.88955 + Viscosity (mPa s) = 0.88965 Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.784e-04 + Ionic strength (mol/kgw) = 7.783e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.288e+00 @@ -642,30 +643,30 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.784e-04 7.553e-04 -3.109 -3.122 -0.013 0.00 - OH- 1.420e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91 + H+ 7.783e-04 7.552e-04 -3.109 -3.122 -0.013 0.00 + OH- 1.421e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91 H2O 5.551e+01 9.786e-01 1.744 -0.009 0.000 18.03 -C(-4) 9.496e-19 - CH4 9.496e-19 9.498e-19 -18.022 -18.022 0.000 35.53 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.630 -119.630 0.000 35.53 C(4) 1.288e+00 CO2 1.232e+00 1.232e+00 0.090 0.091 0.000 34.41 (CO2)2 2.784e-02 2.785e-02 -1.555 -1.555 0.000 68.82 - HCO3- 7.784e-04 7.546e-04 -3.109 -3.122 -0.014 24.62 - CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.59 -H(0) 3.177e-14 - H2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.850 -64.850 0.000 30.32 + HCO3- 7.783e-04 7.545e-04 -3.109 -3.122 -0.014 24.76 + CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.44 +H(0) 1.260e-39 + H2 6.298e-40 6.299e-40 -39.201 -39.201 0.000 28.58 +O(0) 1.797e-14 + O2 8.983e-15 8.984e-15 -14.047 -14.047 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 55 atm) - CH4(g) -15.19 -18.02 -2.84 CH4 + CH4(g) -116.79 -119.63 -2.84 CH4 CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713 - H2(g) -10.67 -13.80 -3.13 H2 + H2(g) -36.07 -39.20 -3.13 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507 - O2(g) -61.93 -64.85 -2.92 O2 + O2(g) -11.13 -14.05 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -713,13 +714,13 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 ----------------------------Description of solution---------------------------- pH = 3.111 Charge balance - pe = 2.270 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 313 + pe = 14.943 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 284 Density (g/cm³) = 1.01215 Volume (L) = 1.04668 - Viscosity (mPa s) = 0.88949 + Viscosity (mPa s) = 0.88959 Activity of water = 0.978 - Ionic strength (mol/kgw) = 7.990e-04 + Ionic strength (mol/kgw) = 7.989e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.352e+00 @@ -736,30 +737,30 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.990e-04 7.750e-04 -3.097 -3.111 -0.013 0.00 - OH- 1.390e-11 1.346e-11 -10.857 -10.871 -0.014 -3.89 + H+ 7.989e-04 7.748e-04 -3.098 -3.111 -0.013 0.00 + OH- 1.390e-11 1.347e-11 -10.857 -10.871 -0.014 -3.89 H2O 5.551e+01 9.775e-01 1.744 -0.010 0.000 18.02 -C(-4) 2.711e-19 - CH4 2.711e-19 2.712e-19 -18.567 -18.567 0.000 35.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.948 -119.948 0.000 35.54 C(4) 1.352e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 34.40 (CO2)2 3.055e-02 3.055e-02 -1.515 -1.515 0.000 68.81 - HCO3- 7.990e-04 7.742e-04 -3.097 -3.111 -0.014 24.62 - CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.54 -H(0) 2.285e-14 - H2 1.142e-14 1.143e-14 -13.942 -13.942 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.570 -64.570 0.000 30.31 + HCO3- 7.989e-04 7.741e-04 -3.098 -3.111 -0.014 24.77 + CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.39 +H(0) 1.032e-39 + H2 5.158e-40 5.159e-40 -39.288 -39.287 0.000 28.58 +O(0) 2.643e-14 + O2 1.321e-14 1.322e-14 -13.879 -13.879 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 60 atm) - CH4(g) -15.73 -18.57 -2.84 CH4 + CH4(g) -117.11 -119.95 -2.84 CH4 CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685 - H2(g) -10.81 -13.94 -3.13 H2 + H2(g) -36.16 -39.29 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448 - O2(g) -61.65 -64.57 -2.92 O2 + O2(g) -10.95 -13.88 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -807,13 +808,13 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 2.328 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 + pe = 14.977 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 287 Density (g/cm³) = 1.01257 Volume (L) = 1.04759 - Viscosity (mPa s) = 0.88945 + Viscosity (mPa s) = 0.88955 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.094e-04 + Ionic strength (mol/kgw) = 8.092e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.384e+00 @@ -830,30 +831,30 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.094e-04 7.849e-04 -3.092 -3.105 -0.013 0.00 + H+ 8.092e-04 7.847e-04 -3.092 -3.105 -0.013 0.00 OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.88 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 -C(-4) 1.054e-19 - CH4 1.054e-19 1.055e-19 -18.977 -18.977 0.000 35.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.171 -120.171 0.000 35.54 C(4) 1.384e+00 CO2 1.319e+00 1.319e+00 0.120 0.120 0.000 34.40 (CO2)2 3.193e-02 3.194e-02 -1.496 -1.496 0.000 68.81 - HCO3- 8.094e-04 7.841e-04 -3.092 -3.106 -0.014 24.63 - CO3-2 5.715e-11 5.035e-11 -10.243 -10.298 -0.055 -3.51 -H(0) 1.789e-14 - H2 8.945e-15 8.947e-15 -14.048 -14.048 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.361 -64.361 0.000 30.31 + HCO3- 8.092e-04 7.839e-04 -3.092 -3.106 -0.014 24.78 + CO3-2 5.716e-11 5.035e-11 -10.243 -10.298 -0.055 -3.36 +H(0) 8.998e-40 + H2 4.499e-40 4.500e-40 -39.347 -39.347 0.000 28.58 +O(0) 3.445e-14 + O2 1.723e-14 1.723e-14 -13.764 -13.764 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 64 atm) - CH4(g) -16.14 -18.98 -2.84 CH4 + CH4(g) -117.33 -120.17 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667 - H2(g) -10.92 -14.05 -3.13 H2 + H2(g) -36.21 -39.35 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401 - O2(g) -61.43 -64.36 -2.93 O2 + O2(g) -10.84 -13.76 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -901,15 +902,15 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 2.504 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.980 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 289 Density (g/cm³) = 1.01273 Volume (L) = 1.04788 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.132e-04 + Ionic strength (mol/kgw) = 8.131e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.395e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.04 @@ -924,30 +925,30 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.132e-04 7.886e-04 -3.090 -3.103 -0.013 0.00 - OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 + H+ 8.131e-04 7.884e-04 -3.090 -3.103 -0.013 0.00 + OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 4.274e-21 - CH4 4.274e-21 4.275e-21 -20.369 -20.369 0.000 35.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.173 -120.173 0.000 35.54 C(4) 1.395e+00 CO2 1.329e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.244e-02 3.245e-02 -1.489 -1.489 0.000 68.81 - HCO3- 8.132e-04 7.878e-04 -3.090 -3.104 -0.014 24.63 - CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 8.001e-15 - H2 4.001e-15 4.001e-15 -14.398 -14.398 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.663 -63.663 0.000 30.31 + HCO3- 8.131e-04 7.876e-04 -3.090 -3.104 -0.014 24.79 + CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 +H(0) 8.956e-40 + H2 4.478e-40 4.479e-40 -39.349 -39.349 0.000 28.58 +O(0) 3.466e-14 + O2 1.733e-14 1.733e-14 -13.761 -13.761 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -17.53 -20.37 -2.84 CH4 + CH4(g) -117.33 -120.17 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658 - H2(g) -11.26 -14.40 -3.13 H2 + H2(g) -36.22 -39.35 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364 - O2(g) -60.74 -63.66 -2.93 O2 + O2(g) -10.83 -13.76 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -995,21 +996,21 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 2.558 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.928 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 289 Density (g/cm³) = 1.01275 Volume (L) = 1.04787 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.136e-04 + Ionic strength (mol/kgw) = 8.134e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.396e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.20 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 + Iterations = 44 Total H = 1.109899e+02 Total O = 5.828669e+01 @@ -1018,30 +1019,30 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.136e-04 7.889e-04 -3.090 -3.103 -0.013 0.00 - OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.87 + H+ 8.134e-04 7.888e-04 -3.090 -3.103 -0.013 0.00 + OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 1.609e-21 - CH4 1.609e-21 1.610e-21 -20.793 -20.793 0.000 35.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.759 -119.759 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.331e+00 0.124 0.124 0.000 34.40 (CO2)2 3.249e-02 3.250e-02 -1.488 -1.488 0.000 68.81 - HCO3- 8.136e-04 7.881e-04 -3.090 -3.103 -0.014 24.63 - CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 6.266e-15 - H2 3.133e-15 3.134e-15 -14.504 -14.504 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.451 -63.451 0.000 30.31 + HCO3- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.79 + CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 1.136e-39 + H2 5.681e-40 5.682e-40 -39.246 -39.245 0.000 28.58 +O(0) 2.152e-14 + O2 1.076e-14 1.076e-14 -13.968 -13.968 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -17.95 -20.79 -2.84 CH4 + CH4(g) -116.92 -119.76 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -11.37 -14.50 -3.13 H2 + H2(g) -36.11 -39.25 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334 - O2(g) -60.52 -63.45 -2.93 O2 + O2(g) -11.04 -13.97 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1089,21 +1090,21 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.740 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.901 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 289 Density (g/cm³) = 1.01275 Volume (L) = 1.04780 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.134e-04 + Ionic strength (mol/kgw) = 8.133e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.396e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.19 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 56 + Iterations = 43 Total H = 1.109846e+02 Total O = 5.828280e+01 @@ -1112,30 +1113,30 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.134e-04 7.888e-04 -3.090 -3.103 -0.013 0.00 + H+ 8.133e-04 7.886e-04 -3.090 -3.103 -0.013 0.00 OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.250 -118.250 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.538 -119.538 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.246e-02 3.247e-02 -1.489 -1.489 0.000 68.81 - HCO3- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.63 - CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 2.709e-39 - H2 1.355e-39 1.355e-39 -38.868 -38.868 0.000 28.58 -O(0) 3.786e-15 - O2 1.893e-15 1.893e-15 -14.723 -14.723 0.000 30.31 + HCO3- 8.133e-04 7.878e-04 -3.090 -3.104 -0.014 24.79 + CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 1.291e-39 + H2 6.453e-40 6.454e-40 -39.190 -39.190 0.000 28.58 +O(0) 1.668e-14 + O2 8.341e-15 8.343e-15 -14.079 -14.079 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -115.41 -118.25 -2.84 CH4 + CH4(g) -116.70 -119.54 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -35.73 -38.87 -3.13 H2 + H2(g) -36.06 -39.19 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306 - O2(g) -11.80 -14.72 -2.93 O2 + O2(g) -11.15 -14.08 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1183,21 +1184,21 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.912 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.638 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 289 Density (g/cm³) = 1.01273 Volume (L) = 1.04770 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.130e-04 + Ionic strength (mol/kgw) = 8.129e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.394e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.17 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 47 Total H = 1.109786e+02 Total O = 5.827687e+01 @@ -1206,30 +1207,30 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.130e-04 7.884e-04 -3.090 -3.103 -0.013 0.00 + H+ 8.129e-04 7.882e-04 -3.090 -3.103 -0.013 0.00 OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.630 -119.630 0.000 35.54 + CH4 0.000e+00 0.000e+00 -117.437 -117.437 0.000 35.54 C(4) 1.394e+00 CO2 1.329e+00 1.329e+00 0.123 0.123 0.000 34.40 (CO2)2 3.240e-02 3.241e-02 -1.489 -1.489 0.000 68.81 - HCO3- 8.130e-04 7.876e-04 -3.090 -3.104 -0.014 24.63 - CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 1.224e-39 - H2 6.122e-40 6.123e-40 -39.213 -39.213 0.000 28.58 -O(0) 1.854e-14 - O2 9.269e-15 9.271e-15 -14.033 -14.033 0.000 30.31 + HCO3- 8.129e-04 7.875e-04 -3.090 -3.104 -0.014 24.79 + CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 4.327e-39 + H2 2.163e-39 2.164e-39 -38.665 -38.665 0.000 28.58 +O(0) 1.484e-15 + O2 7.422e-16 7.423e-16 -15.129 -15.129 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.79 -119.63 -2.84 CH4 + CH4(g) -114.59 -117.44 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -36.08 -39.21 -3.13 H2 + H2(g) -35.53 -38.66 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281 - O2(g) -11.11 -14.03 -2.93 O2 + O2(g) -12.20 -15.13 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1277,13 +1278,13 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 2.312 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01271 Volume (L) = 1.04756 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.125e-04 + Ionic strength (mol/kgw) = 8.123e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.392e+00 @@ -1291,7 +1292,7 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 Pressure (atm) = 65.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 58 Total H = 1.109717e+02 Total O = 5.826914e+01 @@ -1300,30 +1301,30 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.125e-04 7.878e-04 -3.090 -3.104 -0.013 0.00 + H+ 8.123e-04 7.877e-04 -3.090 -3.104 -0.013 0.00 OH- 1.373e-11 1.329e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.042 -120.042 0.000 35.54 +C(-4) 1.454e-19 + CH4 1.454e-19 1.455e-19 -18.837 -18.837 0.000 35.54 C(4) 1.392e+00 CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 34.40 (CO2)2 3.231e-02 3.232e-02 -1.491 -1.491 0.000 68.81 - HCO3- 8.125e-04 7.871e-04 -3.090 -3.104 -0.014 24.63 - CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 9.664e-40 - H2 4.832e-40 4.833e-40 -39.316 -39.316 0.000 28.58 -O(0) 2.976e-14 - O2 1.488e-14 1.488e-14 -13.827 -13.827 0.000 30.31 + HCO3- 8.123e-04 7.869e-04 -3.090 -3.104 -0.014 24.79 + CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 1.933e-14 + H2 9.667e-15 9.669e-15 -14.015 -14.015 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.430 -64.430 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.20 -120.04 -2.84 CH4 + CH4(g) -15.99 -18.84 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656 - H2(g) -36.18 -39.32 -3.13 H2 + H2(g) -10.88 -14.01 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258 - O2(g) -10.90 -13.83 -2.93 O2 + O2(g) -61.50 -64.43 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1371,13 +1372,13 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.958 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.806 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01269 Volume (L) = 1.04741 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.118e-04 + Ionic strength (mol/kgw) = 8.116e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.390e+00 @@ -1385,7 +1386,7 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 Pressure (atm) = 65.14 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 + Iterations = 60 Total H = 1.109639e+02 Total O = 5.826024e+01 @@ -1394,30 +1395,30 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.118e-04 7.872e-04 -3.091 -3.104 -0.013 0.00 - OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.87 + H+ 8.116e-04 7.870e-04 -3.091 -3.104 -0.013 0.00 + OH- 1.374e-11 1.331e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.006 -120.006 0.000 35.54 + CH4 0.000e+00 0.000e+00 -118.793 -118.793 0.000 35.54 C(4) 1.390e+00 CO2 1.325e+00 1.325e+00 0.122 0.122 0.000 34.40 (CO2)2 3.221e-02 3.221e-02 -1.492 -1.492 0.000 68.81 - HCO3- 8.118e-04 7.864e-04 -3.091 -3.104 -0.014 24.63 - CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 9.870e-40 - H2 4.935e-40 4.936e-40 -39.307 -39.307 0.000 28.58 -O(0) 2.853e-14 - O2 1.427e-14 1.427e-14 -13.846 -13.846 0.000 30.31 + HCO3- 8.116e-04 7.863e-04 -3.091 -3.104 -0.014 24.79 + CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 1.984e-39 + H2 9.922e-40 9.923e-40 -39.003 -39.003 0.000 28.58 +O(0) 7.060e-15 + O2 3.530e-15 3.531e-15 -14.452 -14.452 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.16 -120.01 -2.84 CH4 + CH4(g) -115.95 -118.79 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -36.17 -39.31 -3.13 H2 + H2(g) -35.87 -39.00 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237 - O2(g) -10.92 -13.85 -2.93 O2 + O2(g) -11.53 -14.45 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1465,13 +1466,13 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.991 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 + pe = 14.718 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01267 Volume (L) = 1.04724 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.112e-04 + Ionic strength (mol/kgw) = 8.110e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.387e+00 @@ -1488,30 +1489,30 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.112e-04 7.866e-04 -3.091 -3.104 -0.013 0.00 - OH- 1.375e-11 1.331e-11 -10.862 -10.876 -0.014 -3.87 + H+ 8.110e-04 7.864e-04 -3.091 -3.104 -0.013 0.00 + OH- 1.375e-11 1.332e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.273 -120.273 0.000 35.54 + CH4 0.000e+00 0.000e+00 -118.092 -118.092 0.000 35.54 C(4) 1.387e+00 CO2 1.322e+00 1.323e+00 0.121 0.121 0.000 34.40 (CO2)2 3.210e-02 3.211e-02 -1.493 -1.493 0.000 68.81 - HCO3- 8.112e-04 7.858e-04 -3.091 -3.105 -0.014 24.63 - CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 8.470e-40 - H2 4.235e-40 4.236e-40 -39.373 -39.373 0.000 28.58 -O(0) 3.876e-14 - O2 1.938e-14 1.938e-14 -13.713 -13.713 0.000 30.31 + HCO3- 8.110e-04 7.856e-04 -3.091 -3.105 -0.014 24.79 + CO3-2 5.726e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 2.972e-39 + H2 1.486e-39 1.486e-39 -38.828 -38.828 0.000 28.58 +O(0) 3.147e-15 + O2 1.573e-15 1.574e-15 -14.803 -14.803 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.43 -120.27 -2.84 CH4 + CH4(g) -115.25 -118.09 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -36.24 -39.37 -3.13 H2 + H2(g) -35.69 -38.83 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218 - O2(g) -10.79 -13.71 -2.93 O2 + O2(g) -11.88 -14.80 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1559,13 +1560,13 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.960 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 + pe = 14.909 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01265 Volume (L) = 1.04709 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.106e-04 + Ionic strength (mol/kgw) = 8.105e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.386e+00 @@ -1582,30 +1583,30 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.106e-04 7.861e-04 -3.091 -3.105 -0.013 0.00 + H+ 8.105e-04 7.859e-04 -3.091 -3.105 -0.013 0.00 OH- 1.376e-11 1.332e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.031 -120.031 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.621 -119.621 0.000 35.54 C(4) 1.386e+00 CO2 1.321e+00 1.321e+00 0.121 0.121 0.000 34.40 (CO2)2 3.202e-02 3.203e-02 -1.495 -1.494 0.000 68.81 - HCO3- 8.106e-04 7.853e-04 -3.091 -3.105 -0.014 24.63 - CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 9.736e-40 - H2 4.868e-40 4.869e-40 -39.313 -39.313 0.000 28.58 -O(0) 2.933e-14 - O2 1.466e-14 1.467e-14 -13.834 -13.834 0.000 30.31 + HCO3- 8.105e-04 7.852e-04 -3.091 -3.105 -0.014 24.79 + CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 +H(0) 1.233e-39 + H2 6.164e-40 6.165e-40 -39.210 -39.210 0.000 28.58 +O(0) 1.829e-14 + O2 9.147e-15 9.149e-15 -14.039 -14.039 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.19 -120.03 -2.84 CH4 + CH4(g) -116.78 -119.62 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.18 -39.31 -3.13 H2 + H2(g) -36.08 -39.21 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200 - O2(g) -10.91 -13.83 -2.93 O2 + O2(g) -11.11 -14.04 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1653,13 +1654,13 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.925 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 + pe = 14.952 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01265 - Volume (L) = 1.04695 - Viscosity (mPa s) = 0.88943 + Volume (L) = 1.04696 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.104e-04 + Ionic strength (mol/kgw) = 8.102e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.385e+00 @@ -1676,30 +1677,30 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.104e-04 7.859e-04 -3.091 -3.105 -0.013 0.00 - OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87 + H+ 8.102e-04 7.857e-04 -3.091 -3.105 -0.013 0.00 + OH- 1.377e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.745 -119.744 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.965 -119.965 0.000 35.54 C(4) 1.385e+00 CO2 1.320e+00 1.320e+00 0.121 0.121 0.000 34.40 (CO2)2 3.198e-02 3.199e-02 -1.495 -1.495 0.000 68.81 - HCO3- 8.104e-04 7.851e-04 -3.091 -3.105 -0.014 24.63 - CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 1.148e-39 - H2 5.742e-40 5.744e-40 -39.241 -39.241 0.000 28.58 -O(0) 2.108e-14 - O2 1.054e-14 1.054e-14 -13.977 -13.977 0.000 30.31 + HCO3- 8.102e-04 7.849e-04 -3.091 -3.105 -0.014 24.79 + CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 +H(0) 1.012e-39 + H2 5.058e-40 5.059e-40 -39.296 -39.296 0.000 28.58 +O(0) 2.717e-14 + O2 1.359e-14 1.359e-14 -13.867 -13.867 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.90 -119.74 -2.84 CH4 + CH4(g) -117.12 -119.96 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.11 -39.24 -3.13 H2 + H2(g) -36.16 -39.30 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185 - O2(g) -11.05 -13.98 -2.93 O2 + O2(g) -10.94 -13.87 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1747,13 +1748,13 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance - pe = 14.876 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 319 + pe = 14.961 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 290 Density (g/cm³) = 1.01297 Volume (L) = 1.04694 - Viscosity (mPa s) = 0.88937 + Viscosity (mPa s) = 0.88947 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.156e-04 + Ionic strength (mol/kgw) = 8.154e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.395e+00 @@ -1770,30 +1771,30 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.156e-04 7.909e-04 -3.089 -3.102 -0.013 0.00 - OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.86 + H+ 8.154e-04 7.907e-04 -3.089 -3.102 -0.013 0.00 + OH- 1.374e-11 1.331e-11 -10.862 -10.876 -0.014 -3.86 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.338 -119.338 0.000 35.55 + CH4 0.000e+00 0.000e+00 -120.015 -120.014 0.000 35.55 C(4) 1.395e+00 CO2 1.329e+00 1.329e+00 0.124 0.124 0.000 34.40 (CO2)2 3.242e-02 3.243e-02 -1.489 -1.489 0.000 68.80 - HCO3- 8.156e-04 7.901e-04 -3.089 -3.102 -0.014 24.64 - CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.45 -H(0) 1.443e-39 - H2 7.215e-40 7.216e-40 -39.142 -39.142 0.000 28.57 -O(0) 1.320e-14 - O2 6.601e-15 6.602e-15 -14.180 -14.180 0.000 30.30 + HCO3- 8.154e-04 7.899e-04 -3.089 -3.102 -0.014 24.81 + CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.30 +H(0) 9.773e-40 + H2 4.886e-40 4.887e-40 -39.311 -39.311 0.000 28.57 +O(0) 2.878e-14 + O2 1.439e-14 1.439e-14 -13.842 -13.842 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 70 atm) - CH4(g) -116.49 -119.34 -2.85 CH4 + CH4(g) -117.17 -120.01 -2.85 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613 - H2(g) -36.01 -39.14 -3.14 H2 + H2(g) -36.17 -39.31 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159 - O2(g) -11.25 -14.18 -2.93 O2 + O2(g) -10.91 -13.84 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1841,13 +1842,13 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance - pe = 14.946 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 323 + pe = 14.914 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 293 Density (g/cm³) = 1.01354 Volume (L) = 1.04694 - Viscosity (mPa s) = 0.88926 + Viscosity (mPa s) = 0.88936 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.247e-04 + Ionic strength (mol/kgw) = 8.244e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.411e+00 @@ -1864,30 +1865,30 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.247e-04 7.995e-04 -3.084 -3.097 -0.013 0.00 + H+ 8.244e-04 7.993e-04 -3.084 -3.097 -0.013 0.00 OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.82 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.859 -119.859 0.000 35.56 + CH4 0.000e+00 0.000e+00 -119.602 -119.602 0.000 35.56 C(4) 1.411e+00 CO2 1.344e+00 1.344e+00 0.128 0.128 0.000 34.40 (CO2)2 3.314e-02 3.315e-02 -1.480 -1.480 0.000 68.79 - HCO3- 8.247e-04 7.987e-04 -3.084 -3.098 -0.014 24.65 - CO3-2 5.829e-11 5.130e-11 -10.234 -10.290 -0.056 -3.36 -H(0) 1.058e-39 - H2 5.289e-40 5.290e-40 -39.277 -39.277 0.000 28.57 -O(0) 2.406e-14 - O2 1.203e-14 1.203e-14 -13.920 -13.920 0.000 30.29 + HCO3- 8.244e-04 7.985e-04 -3.084 -3.098 -0.014 24.84 + CO3-2 5.830e-11 5.130e-11 -10.234 -10.290 -0.056 -3.21 +H(0) 1.226e-39 + H2 6.131e-40 6.132e-40 -39.212 -39.212 0.000 28.57 +O(0) 1.790e-14 + O2 8.949e-15 8.951e-15 -14.048 -14.048 0.000 30.29 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 80 atm) - CH4(g) -117.01 -119.86 -2.85 CH4 + CH4(g) -116.75 -119.60 -2.85 CH4 CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552 - H2(g) -36.14 -39.28 -3.14 H2 + H2(g) -36.07 -39.21 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132 - O2(g) -10.98 -13.92 -2.93 O2 + O2(g) -11.11 -14.05 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1935,13 +1936,13 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 ----------------------------Description of solution---------------------------- pH = 3.091 Charge balance - pe = 14.965 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 328 + pe = 14.977 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 297 Density (g/cm³) = 1.01434 Volume (L) = 1.04689 - Viscosity (mPa s) = 0.88911 + Viscosity (mPa s) = 0.88921 Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.371e-04 + Ionic strength (mol/kgw) = 8.368e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.432e+00 @@ -1958,30 +1959,30 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.371e-04 8.115e-04 -3.077 -3.091 -0.014 0.00 - OH- 1.367e-11 1.323e-11 -10.864 -10.878 -0.014 -3.77 + H+ 8.368e-04 8.111e-04 -3.077 -3.091 -0.014 0.00 + OH- 1.368e-11 1.324e-11 -10.864 -10.878 -0.014 -3.77 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.965 -119.965 0.000 35.58 + CH4 0.000e+00 0.000e+00 -120.056 -120.056 0.000 35.58 C(4) 1.432e+00 CO2 1.363e+00 1.363e+00 0.134 0.134 0.000 34.39 (CO2)2 3.408e-02 3.409e-02 -1.467 -1.467 0.000 68.78 - HCO3- 8.371e-04 8.106e-04 -3.077 -3.091 -0.014 24.67 - CO3-2 5.927e-11 5.212e-11 -10.227 -10.283 -0.056 -3.23 -H(0) 9.805e-40 - H2 4.902e-40 4.903e-40 -39.310 -39.310 0.000 28.56 -O(0) 2.715e-14 - O2 1.358e-14 1.358e-14 -13.867 -13.867 0.000 30.26 + HCO3- 8.368e-04 8.103e-04 -3.077 -3.091 -0.014 24.89 + CO3-2 5.929e-11 5.213e-11 -10.227 -10.283 -0.056 -3.08 +H(0) 9.303e-40 + H2 4.651e-40 4.652e-40 -39.332 -39.332 0.000 28.56 +O(0) 3.016e-14 + O2 1.508e-14 1.508e-14 -13.822 -13.821 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 94 atm) - CH4(g) -117.10 -119.96 -2.86 CH4 + CH4(g) -117.20 -120.06 -2.86 CH4 CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485 - H2(g) -36.16 -39.31 -3.15 H2 + H2(g) -36.18 -39.33 -3.15 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107 - O2(g) -10.92 -13.87 -2.94 O2 + O2(g) -10.88 -13.82 -2.94 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2028,14 +2029,14 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 ----------------------------Description of solution---------------------------- - pH = 3.082 Charge balance - pe = 15.021 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 334 + pH = 3.083 Charge balance + pe = 14.941 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 303 Density (g/cm³) = 1.01543 Volume (L) = 1.04675 - Viscosity (mPa s) = 0.88890 + Viscosity (mPa s) = 0.88900 Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.537e-04 + Ionic strength (mol/kgw) = 8.532e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.457e+00 @@ -2043,7 +2044,7 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 Pressure (atm) = 114.16 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 62 + Iterations = 61 Total H = 1.108839e+02 Total O = 5.835300e+01 @@ -2052,30 +2053,30 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.537e-04 8.273e-04 -3.069 -3.082 -0.014 0.00 - OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.70 + H+ 8.532e-04 8.268e-04 -3.069 -3.083 -0.014 0.00 + OH- 1.365e-11 1.321e-11 -10.865 -10.879 -0.014 -3.70 H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 17.98 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.347 -120.347 0.000 35.61 + CH4 0.000e+00 0.000e+00 -119.713 -119.713 0.000 35.61 C(4) 1.457e+00 CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 34.38 (CO2)2 3.526e-02 3.526e-02 -1.453 -1.453 0.000 68.76 - HCO3- 8.537e-04 8.264e-04 -3.069 -3.083 -0.014 24.69 - CO3-2 6.065e-11 5.326e-11 -10.217 -10.274 -0.056 -3.06 -H(0) 7.714e-40 - H2 3.857e-40 3.858e-40 -39.414 -39.414 0.000 28.55 -O(0) 4.206e-14 - O2 2.103e-14 2.103e-14 -13.677 -13.677 0.000 30.24 + HCO3- 8.532e-04 8.259e-04 -3.069 -3.083 -0.014 24.95 + CO3-2 6.067e-11 5.329e-11 -10.217 -10.273 -0.056 -2.90 +H(0) 1.111e-39 + H2 5.555e-40 5.556e-40 -39.255 -39.255 0.000 28.55 +O(0) 2.028e-14 + O2 1.014e-14 1.014e-14 -13.994 -13.994 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 114 atm) - CH4(g) -117.47 -120.35 -2.87 CH4 + CH4(g) -116.84 -119.71 -2.87 CH4 CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420 - H2(g) -36.26 -39.41 -3.16 H2 + H2(g) -36.10 -39.26 -3.16 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085 - O2(g) -10.72 -13.68 -2.95 O2 + O2(g) -11.04 -13.99 -2.95 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2123,13 +2124,13 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 ----------------------------Description of solution---------------------------- pH = 3.072 Charge balance - pe = 15.060 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 343 + pe = 14.978 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 311 Density (g/cm³) = 1.01684 Volume (L) = 1.04648 - Viscosity (mPa s) = 0.88865 + Viscosity (mPa s) = 0.88875 Activity of water = 0.975 - Ionic strength (mol/kgw) = 8.750e-04 + Ionic strength (mol/kgw) = 8.742e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.488e+00 @@ -2146,30 +2147,30 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.750e-04 8.477e-04 -3.058 -3.072 -0.014 0.00 - OH- 1.362e-11 1.317e-11 -10.866 -10.880 -0.014 -3.61 + H+ 8.742e-04 8.470e-04 -3.058 -3.072 -0.014 0.00 + OH- 1.363e-11 1.318e-11 -10.866 -10.880 -0.014 -3.61 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.96 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.580 -120.580 0.000 35.64 + CH4 0.000e+00 0.000e+00 -119.928 -119.928 0.000 35.64 C(4) 1.488e+00 CO2 1.413e+00 1.414e+00 0.150 0.150 0.000 34.37 (CO2)2 3.667e-02 3.668e-02 -1.436 -1.436 0.000 68.73 - HCO3- 8.750e-04 8.468e-04 -3.058 -3.072 -0.014 24.73 - CO3-2 6.251e-11 5.483e-11 -10.204 -10.261 -0.057 -2.83 -H(0) 6.571e-40 - H2 3.285e-40 3.286e-40 -39.483 -39.483 0.000 28.54 -O(0) 5.476e-14 - O2 2.738e-14 2.739e-14 -13.563 -13.562 0.000 30.20 + HCO3- 8.742e-04 8.461e-04 -3.058 -3.073 -0.014 25.03 + CO3-2 6.256e-11 5.487e-11 -10.204 -10.261 -0.057 -2.66 +H(0) 9.564e-40 + H2 4.782e-40 4.783e-40 -39.320 -39.320 0.000 28.54 +O(0) 2.585e-14 + O2 1.292e-14 1.293e-14 -13.889 -13.889 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 141 atm) - CH4(g) -117.69 -120.58 -2.89 CH4 + CH4(g) -117.04 -119.93 -2.89 CH4 CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361 - H2(g) -36.31 -39.48 -3.17 H2 + H2(g) -36.15 -39.32 -3.17 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066 - O2(g) -10.60 -13.56 -2.97 O2 + O2(g) -10.92 -13.89 -2.97 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2224,21 +2225,21 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 ----------------------------Description of solution---------------------------- pH = 3.059 Charge balance - pe = 16.076 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 353 + pe = 15.552 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 320 Density (g/cm³) = 1.01866 Volume (L) = 1.04600 - Viscosity (mPa s) = 0.88835 + Viscosity (mPa s) = 0.88844 Activity of water = 0.975 - Ionic strength (mol/kgw) = 9.022e-04 + Ionic strength (mol/kgw) = 9.010e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.523e+00 Temperature (°C) = 25.00 Pressure (atm) = 175.50 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 (141 overall) + Iterations = 48 (149 overall) Total H = 1.108565e+02 Total O = 5.846928e+01 @@ -2247,30 +2248,30 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.022e-04 8.736e-04 -3.045 -3.059 -0.014 0.00 - OH- 1.361e-11 1.316e-11 -10.866 -10.881 -0.015 -3.49 + H+ 9.010e-04 8.725e-04 -3.045 -3.059 -0.014 0.00 + OH- 1.363e-11 1.317e-11 -10.866 -10.880 -0.015 -3.49 H2O 5.551e+01 9.748e-01 1.744 -0.011 0.000 17.93 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.619 -128.619 0.000 35.68 + CH4 0.000e+00 0.000e+00 -124.435 -124.435 0.000 35.68 C(4) 1.523e+00 CO2 1.445e+00 1.445e+00 0.160 0.160 0.000 34.35 (CO2)2 3.833e-02 3.834e-02 -1.416 -1.416 0.000 68.70 - HCO3- 9.022e-04 8.727e-04 -3.045 -3.059 -0.014 24.77 - CO3-2 6.500e-11 5.692e-11 -10.187 -10.245 -0.058 -2.53 + HCO3- 9.010e-04 8.715e-04 -3.045 -3.060 -0.014 25.14 + CO3-2 6.509e-11 5.700e-11 -10.186 -10.244 -0.058 -2.36 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.508 -41.507 0.000 28.53 -O(0) 5.684e-10 - O2 2.842e-10 2.842e-10 -9.546 -9.546 0.000 30.15 + H2 0.000e+00 0.000e+00 -40.461 -40.461 0.000 28.53 +O(0) 4.595e-12 + O2 2.298e-12 2.298e-12 -11.639 -11.639 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 176 atm) - CH4(g) -125.71 -128.62 -2.91 CH4 + CH4(g) -121.52 -124.43 -2.91 CH4 CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310 - H2(g) -38.32 -41.51 -3.19 H2 + H2(g) -37.27 -40.46 -3.19 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052 - O2(g) -6.56 -9.55 -2.99 O2 + O2(g) -8.65 -11.64 -2.99 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2324,54 +2325,54 @@ H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 ----------------------------Description of solution---------------------------- - pH = 3.043 Charge balance - pe = 16.091 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 367 + pH = 3.044 Charge balance + pe = 16.115 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 333 Density (g/cm³) = 1.02093 Volume (L) = 1.04525 - Viscosity (mPa s) = 0.88802 + Viscosity (mPa s) = 0.88812 Activity of water = 0.974 - Ionic strength (mol/kgw) = 9.364e-04 + Ionic strength (mol/kgw) = 9.345e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.562e+00 Temperature (°C) = 25.00 Pressure (atm) = 220.47 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 38 (139 overall) Total H = 1.108430e+02 - Total O = 5.854161e+01 + Total O = 5.854160e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.364e-04 9.063e-04 -3.029 -3.043 -0.014 0.00 - OH- 1.362e-11 1.316e-11 -10.866 -10.881 -0.015 -3.34 + H+ 9.345e-04 9.045e-04 -3.029 -3.044 -0.014 0.00 + OH- 1.365e-11 1.319e-11 -10.865 -10.880 -0.015 -3.34 H2O 5.551e+01 9.741e-01 1.744 -0.011 0.000 17.89 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.630 -128.630 0.000 35.73 + CH4 0.000e+00 0.000e+00 -128.831 -128.831 0.000 35.73 C(4) 1.562e+00 CO2 1.481e+00 1.481e+00 0.171 0.171 0.000 34.33 (CO2)2 4.026e-02 4.027e-02 -1.395 -1.395 0.000 68.66 - HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.82 - CO3-2 6.829e-11 5.967e-11 -10.166 -10.224 -0.059 -2.16 + HCO3- 9.345e-04 9.035e-04 -3.029 -3.044 -0.015 25.28 + CO3-2 6.845e-11 5.982e-11 -10.165 -10.223 -0.059 -1.98 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.528 -41.528 0.000 28.51 -O(0) 5.685e-10 - O2 2.842e-10 2.843e-10 -9.546 -9.546 0.000 30.09 + H2 0.000e+00 0.000e+00 -41.579 -41.578 0.000 28.51 +O(0) 7.163e-10 + O2 3.582e-10 3.582e-10 -9.446 -9.446 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 220 atm) - CH4(g) -125.69 -128.63 -2.94 CH4 + CH4(g) -125.89 -128.83 -2.94 CH4 CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.6 atm, phi 0.270 - H2(g) -38.32 -41.53 -3.21 H2 + H2(g) -38.37 -41.58 -3.21 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041 - O2(g) -6.54 -9.55 -3.01 O2 + O2(g) -6.44 -9.45 -3.01 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2425,54 +2426,54 @@ H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 ----------------------------Description of solution---------------------------- - pH = 3.023 Charge balance - pe = 16.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 384 + pH = 3.025 Charge balance + pe = 16.133 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 349 Density (g/cm³) = 1.02376 Volume (L) = 1.04415 - Viscosity (mPa s) = 0.88771 + Viscosity (mPa s) = 0.88780 Activity of water = 0.973 - Ionic strength (mol/kgw) = 9.794e-04 + Ionic strength (mol/kgw) = 9.763e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.607e+00 Temperature (°C) = 25.00 Pressure (atm) = 277.89 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108300e+02 - Total O = 5.862319e+01 + Total O = 5.862318e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.794e-04 9.474e-04 -3.009 -3.023 -0.014 0.00 - OH- 1.366e-11 1.319e-11 -10.865 -10.880 -0.015 -3.15 + H+ 9.763e-04 9.444e-04 -3.010 -3.025 -0.014 0.00 + OH- 1.370e-11 1.323e-11 -10.863 -10.878 -0.015 -3.15 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.85 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.646 -128.646 0.000 35.80 + CH4 0.000e+00 0.000e+00 -128.847 -128.846 0.000 35.80 C(4) 1.607e+00 CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 34.30 (CO2)2 4.246e-02 4.247e-02 -1.372 -1.372 0.000 68.61 - HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.89 - CO3-2 7.261e-11 6.329e-11 -10.139 -10.199 -0.060 -1.70 + HCO3- 9.763e-04 9.433e-04 -3.010 -3.025 -0.015 25.45 + CO3-2 7.290e-11 6.355e-11 -10.137 -10.197 -0.060 -1.51 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.555 -41.555 0.000 28.48 -O(0) 5.685e-10 - O2 2.843e-10 2.843e-10 -9.546 -9.546 0.000 30.02 + H2 0.000e+00 0.000e+00 -41.605 -41.605 0.000 28.48 +O(0) 7.164e-10 + O2 3.582e-10 3.583e-10 -9.446 -9.446 0.000 30.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 278 atm) - CH4(g) -125.67 -128.65 -2.98 CH4 + CH4(g) -125.87 -128.85 -2.98 CH4 CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.8 atm, phi 0.238 - H2(g) -38.31 -41.55 -3.24 H2 + H2(g) -38.36 -41.60 -3.24 H2 H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033 - O2(g) -6.51 -9.55 -3.04 O2 + O2(g) -6.41 -9.45 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2526,54 +2527,54 @@ H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 ----------------------------Description of solution---------------------------- - pH = 3.000 Charge balance - pe = 16.130 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 405 + pH = 3.003 Charge balance + pe = 16.153 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 368 Density (g/cm³) = 1.02723 Volume (L) = 1.04258 - Viscosity (mPa s) = 0.88747 + Viscosity (mPa s) = 0.88755 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.033e-03 + Ionic strength (mol/kgw) = 1.028e-03 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.655e+00 Temperature (°C) = 25.00 Pressure (atm) = 350.70 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 36 (137 overall) Total H = 1.108178e+02 - Total O = 5.871355e+01 + Total O = 5.871354e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.033e-03 9.990e-04 -2.986 -3.000 -0.015 0.00 - OH- 1.373e-11 1.325e-11 -10.862 -10.878 -0.016 -2.93 + H+ 1.028e-03 9.942e-04 -2.988 -3.003 -0.015 0.00 + OH- 1.380e-11 1.332e-11 -10.860 -10.876 -0.016 -2.93 H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.79 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.668 -128.668 0.000 35.87 + CH4 0.000e+00 0.000e+00 -128.869 -128.869 0.000 35.87 C(4) 1.655e+00 CO2 1.564e+00 1.565e+00 0.194 0.194 0.000 34.27 (CO2)2 4.492e-02 4.493e-02 -1.348 -1.347 0.000 68.54 - HCO3- 1.033e-03 9.978e-04 -2.986 -3.001 -0.015 24.98 - CO3-2 7.829e-11 6.803e-11 -10.106 -10.167 -0.061 -1.13 + HCO3- 1.028e-03 9.930e-04 -2.988 -3.003 -0.015 25.66 + CO3-2 7.880e-11 6.850e-11 -10.103 -10.164 -0.061 -0.93 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.588 -41.588 0.000 28.46 -O(0) 5.686e-10 - O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.93 + H2 0.000e+00 0.000e+00 -41.638 -41.638 0.000 28.46 +O(0) 7.165e-10 + O2 3.583e-10 3.583e-10 -9.446 -9.446 0.000 29.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 351 atm) - CH4(g) -125.64 -128.67 -3.02 CH4 + CH4(g) -125.84 -128.87 -3.02 CH4 CO2(g) 1.88 0.19 -1.68 CO2 Pressure 349.2 atm, phi 0.215 - H2(g) -38.31 -41.59 -3.28 H2 + H2(g) -38.36 -41.64 -3.28 H2 H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027 - O2(g) -6.47 -9.55 -3.08 O2 + O2(g) -6.37 -9.45 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2627,54 +2628,54 @@ H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 ----------------------------Description of solution---------------------------- - pH = 2.973 Charge balance - pe = 16.156 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 432 + pH = 2.976 Charge balance + pe = 16.178 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 393 Density (g/cm³) = 1.03147 - Volume (L) = 1.04040 - Viscosity (mPa s) = 0.88743 + Volume (L) = 1.04041 + Viscosity (mPa s) = 0.88750 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.102e-03 + Ionic strength (mol/kgw) = 1.094e-03 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.707e+00 Temperature (°C) = 25.00 Pressure (atm) = 442.66 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108071e+02 - Total O = 5.881181e+01 + Total O = 5.881180e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.102e-03 1.064e-03 -2.958 -2.973 -0.015 0.00 - OH- 1.385e-11 1.335e-11 -10.858 -10.874 -0.016 -2.66 + H+ 1.094e-03 1.056e-03 -2.961 -2.976 -0.015 0.00 + OH- 1.395e-11 1.345e-11 -10.855 -10.871 -0.016 -2.66 H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 17.73 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.699 -128.699 0.000 35.96 + CH4 0.000e+00 0.000e+00 -128.900 -128.899 0.000 35.96 C(4) 1.707e+00 CO2 1.611e+00 1.611e+00 0.207 0.207 0.000 34.23 (CO2)2 4.764e-02 4.765e-02 -1.322 -1.322 0.000 68.46 - HCO3- 1.102e-03 1.063e-03 -2.958 -2.974 -0.016 25.08 - CO3-2 8.579e-11 7.426e-11 -10.067 -10.129 -0.063 -0.45 + HCO3- 1.094e-03 1.055e-03 -2.961 -2.977 -0.016 25.91 + CO3-2 8.669e-11 7.509e-11 -10.062 -10.124 -0.062 -0.24 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.630 -41.630 0.000 28.42 -O(0) 5.686e-10 - O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.83 + H2 0.000e+00 0.000e+00 -41.680 -41.680 0.000 28.42 +O(0) 7.166e-10 + O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 443 atm) - CH4(g) -125.61 -128.70 -3.08 CH4 + CH4(g) -125.82 -128.90 -3.08 CH4 CO2(g) 1.94 0.21 -1.74 CO2 Pressure 440.8 atm, phi 0.199 - H2(g) -38.31 -41.63 -3.32 H2 + H2(g) -38.36 -41.68 -3.32 H2 H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023 - O2(g) -6.42 -9.55 -3.13 O2 + O2(g) -6.32 -9.45 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2711,7 +2712,7 @@ Reaction 1. Total pressure: 558.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.95e-02 liters/mole - P * Vm / RT: 0.90094 (Compressibility Factor Z) + P * Vm / RT: 0.90095 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -2728,54 +2729,54 @@ H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 ----------------------------Description of solution---------------------------- - pH = 2.940 Charge balance - pe = 16.186 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 466 + pH = 2.945 Charge balance + pe = 16.206 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 425 Density (g/cm³) = 1.03663 Volume (L) = 1.03747 - Viscosity (mPa s) = 0.88778 + Viscosity (mPa s) = 0.88783 Activity of water = 0.971 - Ionic strength (mol/kgw) = 1.189e-03 + Ionic strength (mol/kgw) = 1.176e-03 Mass of water (kg) = 9.980e-01 - Total alkalinity (eq/kg) = 1.214e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.762e+00 Temperature (°C) = 25.00 Pressure (atm) = 558.75 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 (133 overall) + Iterations = 37 (138 overall) Total H = 1.107982e+02 - Total O = 5.891647e+01 + Total O = 5.891645e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.189e-03 1.147e-03 -2.925 -2.940 -0.016 0.00 - OH- 1.403e-11 1.350e-11 -10.853 -10.870 -0.016 -2.33 + H+ 1.176e-03 1.135e-03 -2.930 -2.945 -0.015 0.00 + OH- 1.418e-11 1.366e-11 -10.848 -10.865 -0.016 -2.33 H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.64 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.741 -128.741 0.000 36.07 + CH4 0.000e+00 0.000e+00 -128.942 -128.941 0.000 36.07 C(4) 1.762e+00 CO2 1.660e+00 1.660e+00 0.220 0.220 0.000 34.18 (CO2)2 5.057e-02 5.059e-02 -1.296 -1.296 0.000 68.35 - HCO3- 1.189e-03 1.146e-03 -2.925 -2.941 -0.016 25.21 - CO3-2 9.577e-11 8.253e-11 -10.019 -10.083 -0.065 0.35 + HCO3- 1.176e-03 1.133e-03 -2.930 -2.946 -0.016 26.21 + CO3-2 9.737e-11 8.398e-11 -10.012 -10.076 -0.064 0.59 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.683 -41.683 0.000 28.38 -O(0) 5.687e-10 - O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.70 + H2 0.000e+00 0.000e+00 -41.733 -41.733 0.000 28.38 +O(0) 7.167e-10 + O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 559 atm) - CH4(g) -125.58 -128.74 -3.16 CH4 + CH4(g) -125.78 -128.94 -3.16 CH4 CO2(g) 2.03 0.22 -1.81 CO2 Pressure 556.4 atm, phi 0.191 - H2(g) -38.30 -41.68 -3.38 H2 + H2(g) -38.35 -41.73 -3.38 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.4 atm, phi 0.019 - O2(g) -6.36 -9.55 -3.19 O2 + O2(g) -6.26 -9.45 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2931,11 +2932,11 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 ----------------------------Description of solution---------------------------- pH = 3.402 Charge balance - pe = 12.494 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 207 + pe = 12.495 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 205 Density (g/cm³) = 0.99137 Volume (L) = 1.02222 - Viscosity (mPa s) = 0.54697 + Viscosity (mPa s) = 0.54698 Activity of water = 0.995 Ionic strength (mol/kgw) = 4.059e-04 Mass of water (kg) = 9.999e-01 @@ -2958,16 +2959,16 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83 H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.546 -106.546 0.000 37.34 + CH4 0.000e+00 0.000e+00 -106.551 -106.551 0.000 37.34 C(4) 3.070e-01 CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64 (CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28 - HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.63 - CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.03 -H(0) 1.787e-35 - H2 8.933e-36 8.934e-36 -35.049 -35.049 0.000 28.58 -O(0) 2.783e-15 - O2 1.391e-15 1.391e-15 -14.857 -14.857 0.000 31.89 + HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.62 + CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.09 +H(0) 1.781e-35 + H2 8.907e-36 8.908e-36 -35.050 -35.050 0.000 28.58 +O(0) 2.799e-15 + O2 1.399e-15 1.400e-15 -14.854 -14.854 0.000 31.89 ------------------------------Saturation indices------------------------------- @@ -2977,7 +2978,7 @@ O(0) 2.783e-15 CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 H2(g) -31.91 -35.05 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872 - O2(g) -11.82 -14.86 -3.04 O2 + O2(g) -11.82 -14.85 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3026,11 +3027,11 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 ----------------------------Description of solution---------------------------- pH = 3.277 Charge balance - pe = 2.576 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 277 + pe = 2.454 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 270 Density (g/cm³) = 0.99409 Volume (L) = 1.03007 - Viscosity (mPa s) = 0.54733 + Viscosity (mPa s) = 0.54734 Activity of water = 0.991 Ionic strength (mol/kgw) = 5.432e-04 Mass of water (kg) = 9.999e-01 @@ -3040,7 +3041,7 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 Pressure (atm) = 32.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 35 Total H = 1.109981e+02 Total O = 5.659456e+01 @@ -3052,27 +3053,27 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00 OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84 H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21 -C(-4) 1.084e-26 - CH4 1.084e-26 1.084e-26 -25.965 -25.965 0.000 37.35 +C(-4) 1.040e-25 + CH4 1.040e-25 1.040e-25 -24.983 -24.983 0.000 37.35 C(4) 5.478e-01 CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62 (CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25 - HCO3- 5.432e-04 5.285e-04 -3.265 -3.277 -0.012 25.66 - CO3-2 7.725e-11 6.921e-11 -10.112 -10.160 -0.048 -2.85 -H(0) 2.140e-15 - H2 1.070e-15 1.070e-15 -14.971 -14.971 0.000 28.57 + HCO3- 5.432e-04 5.284e-04 -3.265 -3.277 -0.012 25.68 + CO3-2 7.726e-11 6.922e-11 -10.112 -10.160 -0.048 -2.93 +H(0) 3.765e-15 + H2 1.883e-15 1.883e-15 -14.725 -14.725 0.000 28.57 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.030 -55.030 0.000 31.85 + O2 0.000e+00 0.000e+00 -55.521 -55.521 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 33 atm) - CH4(g) -22.99 -25.96 -2.98 CH4 + CH4(g) -22.00 -24.98 -2.98 CH4 CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 - H2(g) -11.82 -14.97 -3.15 H2 + H2(g) -11.57 -14.73 -3.15 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 - O2(g) -51.98 -55.03 -3.05 O2 + O2(g) -52.47 -55.52 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3121,11 +3122,11 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 ----------------------------Description of solution---------------------------- pH = 3.215 Charge balance - pe = 2.255 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 320 + pe = 2.643 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 308 Density (g/cm³) = 0.99620 Volume (L) = 1.03584 - Viscosity (mPa s) = 0.54764 + Viscosity (mPa s) = 0.54765 Activity of water = 0.988 Ionic strength (mol/kgw) = 6.276e-04 Mass of water (kg) = 9.998e-01 @@ -3145,29 +3146,29 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00 - OH- 9.490e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 + OH- 9.491e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20 -C(-4) 1.625e-23 - CH4 1.625e-23 1.625e-23 -22.789 -22.789 0.000 37.36 +C(-4) 1.291e-26 + CH4 1.291e-26 1.291e-26 -25.889 -25.889 0.000 37.36 C(4) 7.286e-01 CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61 (CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22 - HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.69 - CO3-2 7.902e-11 7.024e-11 -10.102 -10.153 -0.051 -2.70 -H(0) 1.229e-14 - H2 6.145e-15 6.146e-15 -14.211 -14.211 0.000 28.57 + HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.74 + CO3-2 7.904e-11 7.026e-11 -10.102 -10.153 -0.051 -2.79 +H(0) 2.063e-15 + H2 1.032e-15 1.032e-15 -14.986 -14.986 0.000 28.57 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.563 -56.563 0.000 31.82 + O2 0.000e+00 0.000e+00 -55.013 -55.013 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 47 atm) - CH4(g) -19.80 -22.79 -2.99 CH4 + CH4(g) -22.90 -25.89 -2.99 CH4 CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 - H2(g) -11.05 -14.21 -3.16 H2 + H2(g) -11.83 -14.99 -3.16 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 - O2(g) -53.51 -56.56 -3.05 O2 + O2(g) -51.96 -55.01 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3216,21 +3217,21 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 2.294 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 348 + pe = 12.681 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 333 Density (g/cm³) = 0.99780 Volume (L) = 1.03988 - Viscosity (mPa s) = 0.54790 + Viscosity (mPa s) = 0.54791 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.831e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.589e-01 Temperature (°C) = 50.00 Pressure (atm) = 59.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 30 Total H = 1.109897e+02 Total O = 5.721235e+01 @@ -3239,30 +3240,30 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.831e-04 6.631e-04 -3.166 -3.178 -0.013 0.00 - OH- 8.811e-11 8.541e-11 -10.055 -10.069 -0.014 -3.87 + H+ 6.831e-04 6.630e-04 -3.166 -3.178 -0.013 0.00 + OH- 8.811e-11 8.541e-11 -10.055 -10.068 -0.014 -3.87 H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19 -C(-4) 1.791e-23 - CH4 1.791e-23 1.791e-23 -22.747 -22.747 0.000 37.37 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.840 -105.840 0.000 37.37 C(4) 8.589e-01 CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60 (CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19 - HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.71 - CO3-2 8.042e-11 7.115e-11 -10.095 -10.148 -0.053 -2.57 -H(0) 1.199e-14 - H2 5.996e-15 5.997e-15 -14.222 -14.222 0.000 28.56 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.554 -56.554 0.000 31.79 + HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.79 + CO3-2 8.045e-11 7.117e-11 -10.094 -10.148 -0.053 -2.68 +H(0) 2.022e-35 + H2 1.011e-35 1.011e-35 -34.995 -34.995 0.000 28.56 +O(0) 1.963e-15 + O2 9.815e-16 9.816e-16 -15.008 -15.008 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 59 atm) - CH4(g) -19.75 -22.75 -2.99 CH4 + CH4(g) -102.84 -105.84 -2.99 CH4 CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 - H2(g) -11.06 -14.22 -3.16 H2 + H2(g) -31.83 -35.00 -3.16 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 - O2(g) -53.49 -56.55 -3.06 O2 + O2(g) -11.95 -15.01 -3.06 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3311,15 +3312,15 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 ----------------------------Description of solution---------------------------- pH = 3.156 Charge balance - pe = 2.084 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 367 + pe = 12.723 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 349 Density (g/cm³) = 0.99898 Volume (L) = 1.04261 - Viscosity (mPa s) = 0.54812 + Viscosity (mPa s) = 0.54813 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.203e-04 + Ionic strength (mol/kgw) = 7.202e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 9.501e-01 Temperature (°C) = 50.00 Pressure (atm) = 69.44 @@ -3334,30 +3335,30 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.203e-04 6.987e-04 -3.142 -3.156 -0.013 0.00 - OH- 8.428e-11 8.163e-11 -10.074 -10.088 -0.014 -3.88 + H+ 7.202e-04 6.986e-04 -3.143 -3.156 -0.013 0.00 + OH- 8.429e-11 8.164e-11 -10.074 -10.088 -0.014 -3.88 H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18 -C(-4) 1.408e-21 - CH4 1.408e-21 1.408e-21 -20.851 -20.851 0.000 37.37 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.961 -105.961 0.000 37.37 C(4) 9.501e-01 CO2 8.899e-01 8.900e-01 -0.051 -0.051 0.000 35.58 (CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17 - HCO3- 7.203e-04 6.980e-04 -3.142 -3.156 -0.014 25.73 - CO3-2 8.154e-11 7.191e-11 -10.089 -10.143 -0.055 -2.47 -H(0) 3.459e-14 - H2 1.729e-14 1.730e-14 -13.762 -13.762 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.485 -57.485 0.000 31.77 + HCO3- 7.202e-04 6.979e-04 -3.143 -3.156 -0.014 25.83 + CO3-2 8.158e-11 7.195e-11 -10.088 -10.143 -0.055 -2.58 +H(0) 1.826e-35 + H2 9.132e-36 9.134e-36 -35.039 -35.039 0.000 28.55 +O(0) 2.350e-15 + O2 1.175e-15 1.175e-15 -14.930 -14.930 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 69 atm) - CH4(g) -17.85 -20.85 -3.00 CH4 + CH4(g) -102.96 -105.96 -3.00 CH4 CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 - H2(g) -10.59 -13.76 -3.17 H2 + H2(g) -31.87 -35.04 -3.17 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 - O2(g) -54.42 -57.48 -3.07 O2 + O2(g) -11.86 -14.93 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3406,15 +3407,15 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 1.995 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 380 + pe = 12.654 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 359 Density (g/cm³) = 0.99985 Volume (L) = 1.04438 - Viscosity (mPa s) = 0.54830 + Viscosity (mPa s) = 0.54831 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.455e-04 + Ionic strength (mol/kgw) = 7.453e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.013e+00 Temperature (°C) = 50.00 Pressure (atm) = 77.91 @@ -3429,30 +3430,30 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.455e-04 7.228e-04 -3.128 -3.141 -0.013 0.00 - OH- 8.201e-11 7.939e-11 -10.086 -10.100 -0.014 -3.89 + H+ 7.453e-04 7.226e-04 -3.128 -3.141 -0.013 0.00 + OH- 8.202e-11 7.941e-11 -10.086 -10.100 -0.014 -3.89 H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17 -C(-4) 1.000e-20 - CH4 1.000e-20 1.000e-20 -20.000 -20.000 0.000 37.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.271 -105.271 0.000 37.38 C(4) 1.013e+00 CO2 9.448e-01 9.449e-01 -0.025 -0.025 0.000 35.58 (CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15 - HCO3- 7.455e-04 7.221e-04 -3.128 -3.141 -0.014 25.74 - CO3-2 8.242e-11 7.255e-11 -10.084 -10.139 -0.055 -2.38 -H(0) 5.526e-14 - H2 2.763e-14 2.763e-14 -13.559 -13.559 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.900 -57.900 0.000 31.75 + HCO3- 7.453e-04 7.219e-04 -3.128 -3.142 -0.014 25.86 + CO3-2 8.247e-11 7.259e-11 -10.084 -10.139 -0.055 -2.50 +H(0) 2.659e-35 + H2 1.330e-35 1.330e-35 -34.876 -34.876 0.000 28.55 +O(0) 1.088e-15 + O2 5.440e-16 5.441e-16 -15.264 -15.264 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 78 atm) - CH4(g) -16.99 -20.00 -3.01 CH4 + CH4(g) -102.26 -105.27 -3.01 CH4 CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693 - H2(g) -10.39 -13.56 -3.17 H2 + H2(g) -31.70 -34.88 -3.17 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456 - O2(g) -54.83 -57.90 -3.07 O2 + O2(g) -12.19 -15.26 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3501,21 +3502,21 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 ----------------------------Description of solution---------------------------- pH = 3.131 Charge balance - pe = 1.992 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 389 + pe = 2.402 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 367 Density (g/cm³) = 1.00049 Volume (L) = 1.04551 - Viscosity (mPa s) = 0.54845 + Viscosity (mPa s) = 0.54846 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.627e-04 + Ionic strength (mol/kgw) = 7.626e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.055e+00 Temperature (°C) = 50.00 Pressure (atm) = 84.81 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 43 Total H = 1.109687e+02 Total O = 5.759384e+01 @@ -3524,30 +3525,30 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.627e-04 7.393e-04 -3.118 -3.131 -0.014 0.00 - OH- 8.061e-11 7.801e-11 -10.094 -10.108 -0.014 -3.90 + H+ 7.626e-04 7.391e-04 -3.118 -3.131 -0.014 0.00 + OH- 8.063e-11 7.803e-11 -10.094 -10.108 -0.014 -3.90 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17 -C(-4) 1.303e-20 - CH4 1.303e-20 1.303e-20 -19.885 -19.885 0.000 37.38 +C(-4) 6.907e-24 + CH4 6.907e-24 6.908e-24 -23.161 -23.161 0.000 37.38 C(4) 1.055e+00 CO2 9.820e-01 9.821e-01 -0.008 -0.008 0.000 35.57 (CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14 - HCO3- 7.627e-04 7.385e-04 -3.118 -3.132 -0.014 25.76 - CO3-2 8.312e-11 7.306e-11 -10.080 -10.136 -0.056 -2.31 -H(0) 5.816e-14 - H2 2.908e-14 2.909e-14 -13.536 -13.536 0.000 28.55 + HCO3- 7.626e-04 7.384e-04 -3.118 -3.132 -0.014 25.88 + CO3-2 8.319e-11 7.312e-11 -10.080 -10.136 -0.056 -2.44 +H(0) 8.826e-15 + H2 4.413e-15 4.414e-15 -14.355 -14.355 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.951 -57.951 0.000 31.74 + O2 0.000e+00 0.000e+00 -56.313 -56.313 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 85 atm) - CH4(g) -16.87 -19.89 -3.01 CH4 + CH4(g) -20.15 -23.16 -3.01 CH4 CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 - H2(g) -10.36 -13.54 -3.18 H2 + H2(g) -11.18 -14.36 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 - O2(g) -54.88 -57.95 -3.07 O2 + O2(g) -53.24 -56.31 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3595,22 +3596,22 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 ----------------------------Description of solution---------------------------- - pH = 3.124 Charge balance - pe = 2.495 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 395 + pH = 3.125 Charge balance + pe = 12.650 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 372 Density (g/cm³) = 1.00098 Volume (L) = 1.04621 - Viscosity (mPa s) = 0.54857 + Viscosity (mPa s) = 0.54858 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.749e-04 + Ionic strength (mol/kgw) = 7.747e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.085e+00 Temperature (°C) = 50.00 Pressure (atm) = 90.49 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 54 Total H = 1.109591e+02 Total O = 5.764790e+01 @@ -3619,30 +3620,30 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.749e-04 7.509e-04 -3.111 -3.124 -0.014 0.00 - OH- 7.972e-11 7.713e-11 -10.098 -10.113 -0.014 -3.90 + H+ 7.747e-04 7.507e-04 -3.111 -3.125 -0.014 0.00 + OH- 7.974e-11 7.715e-11 -10.098 -10.113 -0.014 -3.90 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16 -C(-4) 1.431e-24 - CH4 1.431e-24 1.431e-24 -23.844 -23.844 0.000 37.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.082 -105.082 0.000 37.38 C(4) 1.085e+00 CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56 (CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12 - HCO3- 7.749e-04 7.502e-04 -3.111 -3.125 -0.014 25.77 - CO3-2 8.369e-11 7.349e-11 -10.077 -10.134 -0.056 -2.26 -H(0) 5.891e-15 - H2 2.945e-15 2.946e-15 -14.531 -14.531 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.967 -55.967 0.000 31.72 + HCO3- 7.747e-04 7.500e-04 -3.111 -3.125 -0.014 25.90 + CO3-2 8.376e-11 7.356e-11 -10.077 -10.133 -0.056 -2.39 +H(0) 2.889e-35 + H2 1.445e-35 1.445e-35 -34.840 -34.840 0.000 28.54 +O(0) 8.968e-16 + O2 4.484e-16 4.485e-16 -15.348 -15.348 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 90 atm) - CH4(g) -20.83 -23.84 -3.01 CH4 + CH4(g) -102.07 -105.08 -3.01 CH4 CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 - H2(g) -11.35 -14.53 -3.18 H2 + H2(g) -31.66 -34.84 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 - O2(g) -52.89 -55.97 -3.08 O2 + O2(g) -12.27 -15.35 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3690,22 +3691,22 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 ----------------------------Description of solution---------------------------- - pH = 3.119 Charge balance - pe = 12.633 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 399 + pH = 3.120 Charge balance + pe = 12.901 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 376 Density (g/cm³) = 1.00135 Volume (L) = 1.04665 - Viscosity (mPa s) = 0.54867 + Viscosity (mPa s) = 0.54868 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.840e-04 + Ionic strength (mol/kgw) = 7.838e-04 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.106e+00 Temperature (°C) = 50.00 Pressure (atm) = 95.32 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 + Iterations = 34 Total H = 1.109481e+02 Total O = 5.768491e+01 @@ -3714,30 +3715,30 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.840e-04 7.596e-04 -3.106 -3.119 -0.014 0.00 - OH- 7.912e-11 7.653e-11 -10.102 -10.116 -0.014 -3.91 + H+ 7.838e-04 7.594e-04 -3.106 -3.120 -0.014 0.00 + OH- 7.914e-11 7.655e-11 -10.102 -10.116 -0.014 -3.91 H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.901 -104.901 0.000 37.39 + CH4 0.000e+00 0.000e+00 -107.050 -107.050 0.000 37.39 C(4) 1.106e+00 CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56 (CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11 - HCO3- 7.840e-04 7.588e-04 -3.106 -3.120 -0.014 25.77 - CO3-2 8.416e-11 7.386e-11 -10.075 -10.132 -0.057 -2.21 -H(0) 3.180e-35 - H2 1.590e-35 1.590e-35 -34.799 -34.799 0.000 28.54 -O(0) 7.327e-16 - O2 3.664e-16 3.664e-16 -15.436 -15.436 0.000 31.71 + HCO3- 7.838e-04 7.586e-04 -3.106 -3.120 -0.014 25.92 + CO3-2 8.424e-11 7.393e-11 -10.074 -10.131 -0.057 -2.34 +H(0) 9.229e-36 + H2 4.615e-36 4.615e-36 -35.336 -35.336 0.000 28.54 +O(0) 8.699e-15 + O2 4.350e-15 4.351e-15 -14.362 -14.361 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 95 atm) - CH4(g) -101.88 -104.90 -3.02 CH4 + CH4(g) -104.03 -107.05 -3.02 CH4 CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 - H2(g) -31.62 -34.80 -3.18 H2 + H2(g) -32.16 -35.34 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 - O2(g) -12.36 -15.44 -3.08 O2 + O2(g) -11.28 -14.36 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3785,22 +3786,22 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 ----------------------------Description of solution---------------------------- - pH = 3.115 Charge balance - pe = 12.589 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 403 + pH = 3.116 Charge balance + pe = 12.991 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 379 Density (g/cm³) = 1.00168 Volume (L) = 1.04693 Viscosity (mPa s) = 0.54877 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.913e-04 + Ionic strength (mol/kgw) = 7.911e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.123e+00 Temperature (°C) = 50.00 Pressure (atm) = 99.75 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 34 Total H = 1.109356e+02 Total O = 5.771184e+01 @@ -3809,30 +3810,30 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.913e-04 7.666e-04 -3.102 -3.115 -0.014 0.00 - OH- 7.867e-11 7.609e-11 -10.104 -10.119 -0.014 -3.91 + H+ 7.911e-04 7.664e-04 -3.102 -3.116 -0.014 0.00 + OH- 7.869e-11 7.611e-11 -10.104 -10.119 -0.014 -3.91 H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.514 -104.514 0.000 37.39 + CH4 0.000e+00 0.000e+00 -107.730 -107.730 0.000 37.39 C(4) 1.123e+00 CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55 (CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10 - HCO3- 7.913e-04 7.658e-04 -3.102 -3.116 -0.014 25.78 - CO3-2 8.459e-11 7.419e-11 -10.073 -10.130 -0.057 -2.16 -H(0) 3.946e-35 - H2 1.973e-35 1.973e-35 -34.705 -34.705 0.000 28.54 -O(0) 4.714e-16 - O2 2.357e-16 2.358e-16 -15.628 -15.628 0.000 31.70 + HCO3- 7.911e-04 7.656e-04 -3.102 -3.116 -0.014 25.94 + CO3-2 8.468e-11 7.427e-11 -10.072 -10.129 -0.057 -2.30 +H(0) 6.199e-36 + H2 3.100e-36 3.100e-36 -35.509 -35.509 0.000 28.54 +O(0) 1.910e-14 + O2 9.552e-15 9.553e-15 -14.020 -14.020 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 100 atm) - CH4(g) -101.49 -104.51 -3.02 CH4 + CH4(g) -104.71 -107.73 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 - H2(g) -31.52 -34.70 -3.18 H2 + H2(g) -32.33 -35.51 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 - O2(g) -12.55 -15.63 -3.08 O2 + O2(g) -10.94 -14.02 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3881,13 +3882,13 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance - pe = 2.168 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 406 + pe = 12.971 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 382 Density (g/cm³) = 1.00199 Volume (L) = 1.04712 - Viscosity (mPa s) = 0.54886 + Viscosity (mPa s) = 0.54887 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.979e-04 + Ionic strength (mol/kgw) = 7.977e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.137e+00 @@ -3895,7 +3896,7 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 Pressure (atm) = 104.21 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 + Iterations = 34 Total H = 1.109216e+02 Total O = 5.773357e+01 @@ -3904,30 +3905,30 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.979e-04 7.729e-04 -3.098 -3.112 -0.014 0.00 - OH- 7.831e-11 7.573e-11 -10.106 -10.121 -0.015 -3.92 + H+ 7.977e-04 7.726e-04 -3.098 -3.112 -0.014 0.00 + OH- 7.834e-11 7.576e-11 -10.106 -10.121 -0.015 -3.92 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15 -C(-4) 7.726e-22 - CH4 7.726e-22 7.728e-22 -21.112 -21.112 0.000 37.39 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.544 -107.544 0.000 37.39 C(4) 1.137e+00 CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55 (CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09 - HCO3- 7.979e-04 7.721e-04 -3.098 -3.112 -0.014 25.79 - CO3-2 8.501e-11 7.453e-11 -10.071 -10.128 -0.057 -2.12 -H(0) 2.780e-14 - H2 1.390e-14 1.390e-14 -13.857 -13.857 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.327 -57.327 0.000 31.69 + HCO3- 7.977e-04 7.718e-04 -3.098 -3.112 -0.014 25.96 + CO3-2 8.511e-11 7.462e-11 -10.070 -10.127 -0.057 -2.26 +H(0) 6.854e-36 + H2 3.427e-36 3.428e-36 -35.465 -35.465 0.000 28.54 +O(0) 1.548e-14 + O2 7.742e-15 7.744e-15 -14.111 -14.111 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 104 atm) - CH4(g) -18.09 -21.11 -3.02 CH4 + CH4(g) -104.52 -107.54 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 - H2(g) -10.67 -13.86 -3.18 H2 + H2(g) -32.28 -35.47 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 - O2(g) -54.24 -57.33 -3.08 O2 + O2(g) -11.03 -14.11 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3975,14 +3976,14 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 ----------------------------Description of solution---------------------------- - pH = 3.108 Charge balance - pe = 2.138 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 409 + pH = 3.109 Charge balance + pe = 12.832 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 385 Density (g/cm³) = 1.00231 Volume (L) = 1.04725 Viscosity (mPa s) = 0.54897 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.045e-04 + Ionic strength (mol/kgw) = 8.043e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.151e+00 @@ -3990,7 +3991,7 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 Pressure (atm) = 109.16 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 + Iterations = 37 Total H = 1.109062e+02 Total O = 5.775348e+01 @@ -3999,30 +4000,30 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.045e-04 7.792e-04 -3.094 -3.108 -0.014 0.00 - OH- 7.799e-11 7.541e-11 -10.108 -10.123 -0.015 -3.92 + H+ 8.043e-04 7.789e-04 -3.095 -3.109 -0.014 0.00 + OH- 7.802e-11 7.544e-11 -10.108 -10.122 -0.015 -3.92 H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15 -C(-4) 1.432e-21 - CH4 1.432e-21 1.433e-21 -20.844 -20.844 0.000 37.39 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.401 -106.401 0.000 37.39 C(4) 1.151e+00 CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54 (CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08 - HCO3- 8.045e-04 7.784e-04 -3.094 -3.109 -0.014 25.80 - CO3-2 8.549e-11 7.491e-11 -10.068 -10.125 -0.057 -2.07 -H(0) 3.223e-14 - H2 1.611e-14 1.612e-14 -13.793 -13.793 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.460 -57.460 0.000 31.68 + HCO3- 8.043e-04 7.781e-04 -3.095 -3.109 -0.014 25.97 + CO3-2 8.560e-11 7.500e-11 -10.068 -10.125 -0.057 -2.22 +H(0) 1.315e-35 + H2 6.574e-36 6.575e-36 -35.182 -35.182 0.000 28.54 +O(0) 4.165e-15 + O2 2.083e-15 2.083e-15 -14.681 -14.681 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 109 atm) - CH4(g) -17.82 -20.84 -3.03 CH4 + CH4(g) -103.38 -106.40 -3.03 CH4 CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 - H2(g) -10.61 -13.79 -3.19 H2 + H2(g) -32.00 -35.18 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 - O2(g) -54.37 -57.46 -3.09 O2 + O2(g) -11.60 -14.68 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4070,22 +4071,22 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 ----------------------------Description of solution---------------------------- - pH = 3.104 Charge balance - pe = 2.119 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 413 + pH = 3.105 Charge balance + pe = 12.852 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 388 Density (g/cm³) = 1.00268 Volume (L) = 1.04734 - Viscosity (mPa s) = 0.54909 + Viscosity (mPa s) = 0.54910 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.118e-04 + Ionic strength (mol/kgw) = 8.115e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.166e+00 Temperature (°C) = 50.00 Pressure (atm) = 115.10 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 29 Total H = 1.108892e+02 Total O = 5.777398e+01 @@ -4094,30 +4095,30 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.118e-04 7.861e-04 -3.091 -3.104 -0.014 0.00 - OH- 7.768e-11 7.510e-11 -10.110 -10.124 -0.015 -3.93 + H+ 8.115e-04 7.858e-04 -3.091 -3.105 -0.014 0.00 + OH- 7.771e-11 7.513e-11 -10.110 -10.124 -0.015 -3.93 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14 -C(-4) 2.169e-21 - CH4 2.169e-21 2.169e-21 -20.664 -20.664 0.000 37.40 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.526 -106.526 0.000 37.40 C(4) 1.166e+00 CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54 (CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07 - HCO3- 8.118e-04 7.853e-04 -3.091 -3.105 -0.014 25.81 - CO3-2 8.605e-11 7.536e-11 -10.065 -10.123 -0.058 -2.01 -H(0) 3.549e-14 - H2 1.774e-14 1.775e-14 -13.751 -13.751 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.549 -57.549 0.000 31.67 + HCO3- 8.115e-04 7.850e-04 -3.091 -3.105 -0.014 25.99 + CO3-2 8.617e-11 7.547e-11 -10.065 -10.122 -0.058 -2.16 +H(0) 1.215e-35 + H2 6.074e-36 6.075e-36 -35.217 -35.216 0.000 28.53 +O(0) 4.819e-15 + O2 2.410e-15 2.410e-15 -14.618 -14.618 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 115 atm) - CH4(g) -17.63 -20.66 -3.03 CH4 + CH4(g) -103.50 -106.53 -3.03 CH4 CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 - H2(g) -10.56 -13.75 -3.19 H2 + H2(g) -32.03 -35.22 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 - O2(g) -54.46 -57.55 -3.09 O2 + O2(g) -11.53 -14.62 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4166,19 +4167,19 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 2.015 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 417 + pe = 12.941 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 391 Density (g/cm³) = 1.00313 Volume (L) = 1.04741 - Viscosity (mPa s) = 0.54925 + Viscosity (mPa s) = 0.54926 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.202e-04 + Ionic strength (mol/kgw) = 8.198e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.182e+00 Temperature (°C) = 50.00 Pressure (atm) = 122.58 - Electrical balance (eq) = -1.219e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108709e+02 @@ -4189,30 +4190,30 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.202e-04 7.942e-04 -3.086 -3.100 -0.014 0.00 - OH- 7.736e-11 7.479e-11 -10.111 -10.126 -0.015 -3.93 + H+ 8.198e-04 7.938e-04 -3.086 -3.100 -0.014 0.00 + OH- 7.740e-11 7.482e-11 -10.111 -10.126 -0.015 -3.93 H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14 -C(-4) 1.613e-20 - CH4 1.613e-20 1.613e-20 -19.792 -19.792 0.000 37.40 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.201 -107.201 0.000 37.40 C(4) 1.182e+00 CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53 (CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05 - HCO3- 8.202e-04 7.933e-04 -3.086 -3.101 -0.014 25.82 - CO3-2 8.675e-11 7.593e-11 -10.062 -10.120 -0.058 -1.94 -H(0) 5.809e-14 - H2 2.905e-14 2.905e-14 -13.537 -13.537 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.984 -57.984 0.000 31.65 + HCO3- 8.198e-04 7.930e-04 -3.086 -3.101 -0.014 26.02 + CO3-2 8.689e-11 7.606e-11 -10.061 -10.119 -0.058 -2.10 +H(0) 8.166e-36 + H2 4.083e-36 4.084e-36 -35.389 -35.389 0.000 28.53 +O(0) 1.051e-14 + O2 5.253e-15 5.254e-15 -14.280 -14.280 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 123 atm) - CH4(g) -16.76 -19.79 -3.03 CH4 + CH4(g) -104.17 -107.20 -3.03 CH4 CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 - H2(g) -10.34 -13.54 -3.19 H2 + H2(g) -32.20 -35.39 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 - O2(g) -54.89 -57.98 -3.09 O2 + O2(g) -11.19 -14.28 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4261,19 +4262,19 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 ----------------------------Description of solution---------------------------- pH = 3.095 Charge balance - pe = 1.945 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 422 + pe = 13.004 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 396 Density (g/cm³) = 1.00368 Volume (L) = 1.04745 Viscosity (mPa s) = 0.54946 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.302e-04 + Ionic strength (mol/kgw) = 8.298e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.201e+00 Temperature (°C) = 50.00 Pressure (atm) = 132.16 - Electrical balance (eq) = -1.219e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108512e+02 @@ -4284,30 +4285,30 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.302e-04 8.037e-04 -3.081 -3.095 -0.014 0.00 - OH- 7.705e-11 7.447e-11 -10.113 -10.128 -0.015 -3.94 + H+ 8.298e-04 8.033e-04 -3.081 -3.095 -0.014 0.00 + OH- 7.709e-11 7.451e-11 -10.113 -10.128 -0.015 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13 -C(-4) 6.483e-20 - CH4 6.483e-20 6.484e-20 -19.188 -19.188 0.000 37.41 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.663 -107.662 0.000 37.41 C(4) 1.201e+00 CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52 (CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03 - HCO3- 8.302e-04 8.029e-04 -3.081 -3.095 -0.015 25.84 - CO3-2 8.766e-11 7.667e-11 -10.057 -10.115 -0.058 -1.85 -H(0) 8.139e-14 - H2 4.070e-14 4.070e-14 -13.390 -13.390 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.285 -58.285 0.000 31.63 + HCO3- 8.298e-04 8.024e-04 -3.081 -3.096 -0.015 26.06 + CO3-2 8.782e-11 7.681e-11 -10.056 -10.115 -0.058 -2.01 +H(0) 6.194e-36 + H2 3.097e-36 3.098e-36 -35.509 -35.509 0.000 28.53 +O(0) 1.790e-14 + O2 8.951e-15 8.953e-15 -14.048 -14.048 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 132 atm) - CH4(g) -16.15 -19.19 -3.04 CH4 + CH4(g) -104.62 -107.66 -3.04 CH4 CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 - H2(g) -10.19 -13.39 -3.20 H2 + H2(g) -32.31 -35.51 -3.20 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 - O2(g) -55.19 -58.29 -3.10 O2 + O2(g) -10.95 -14.05 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4356,19 +4357,19 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 ----------------------------Description of solution---------------------------- pH = 3.089 Charge balance - pe = 1.987 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 428 + pe = 13.053 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 401 Density (g/cm³) = 1.00438 - Volume (L) = 1.04744 + Volume (L) = 1.04745 Viscosity (mPa s) = 0.54972 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.423e-04 + Ionic strength (mol/kgw) = 8.417e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.221e+00 Temperature (°C) = 50.00 Pressure (atm) = 144.52 - Electrical balance (eq) = -1.219e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.108304e+02 @@ -4379,30 +4380,30 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.423e-04 8.152e-04 -3.075 -3.089 -0.014 0.00 - OH- 7.674e-11 7.415e-11 -10.115 -10.130 -0.015 -3.96 + H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00 + OH- 7.679e-11 7.420e-11 -10.115 -10.130 -0.015 -3.96 H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12 -C(-4) 3.329e-20 - CH4 3.329e-20 3.330e-20 -19.478 -19.478 0.000 37.41 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.005 -108.005 0.000 37.41 C(4) 1.221e+00 CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50 (CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01 - HCO3- 8.423e-04 8.144e-04 -3.075 -3.089 -0.015 25.86 - CO3-2 8.882e-11 7.762e-11 -10.051 -10.110 -0.059 -1.73 -H(0) 6.801e-14 - H2 3.401e-14 3.401e-14 -13.468 -13.468 0.000 28.52 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.140 -58.140 0.000 31.61 + HCO3- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 26.10 + CO3-2 8.902e-11 7.780e-11 -10.051 -10.109 -0.059 -1.91 +H(0) 5.019e-36 + H2 2.510e-36 2.510e-36 -35.600 -35.600 0.000 28.52 +O(0) 2.659e-14 + O2 1.330e-14 1.330e-14 -13.876 -13.876 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 145 atm) - CH4(g) -16.43 -19.48 -3.05 CH4 + CH4(g) -104.96 -108.01 -3.05 CH4 CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 - H2(g) -10.26 -13.47 -3.20 H2 + H2(g) -32.40 -35.60 -3.20 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 - O2(g) -55.04 -58.14 -3.10 O2 + O2(g) -10.77 -13.88 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4450,22 +4451,22 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 ----------------------------Description of solution---------------------------- - pH = 3.081 Charge balance - pe = 1.979 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 435 + pH = 3.082 Charge balance + pe = 12.930 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 408 Density (g/cm³) = 1.00524 Volume (L) = 1.04738 Viscosity (mPa s) = 0.55006 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.568e-04 + Ionic strength (mol/kgw) = 8.561e-04 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.245e+00 Temperature (°C) = 50.00 Pressure (atm) = 160.38 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 + Iterations = 43 Total H = 1.108085e+02 Total O = 5.789024e+01 @@ -4474,30 +4475,30 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.568e-04 8.291e-04 -3.067 -3.081 -0.014 0.00 - OH- 7.645e-11 7.385e-11 -10.117 -10.132 -0.015 -3.97 + H+ 8.561e-04 8.285e-04 -3.067 -3.082 -0.014 0.00 + OH- 7.651e-11 7.391e-11 -10.116 -10.131 -0.015 -3.97 H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11 -C(-4) 4.372e-20 - CH4 4.372e-20 4.373e-20 -19.359 -19.359 0.000 37.42 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.970 -106.970 0.000 37.42 C(4) 1.245e+00 CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49 (CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97 - HCO3- 8.568e-04 8.282e-04 -3.067 -3.082 -0.015 25.88 - CO3-2 9.032e-11 7.885e-11 -10.044 -10.103 -0.059 -1.58 -H(0) 7.165e-14 - H2 3.582e-14 3.583e-14 -13.446 -13.446 0.000 28.51 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.199 -58.199 0.000 31.58 + HCO3- 8.561e-04 8.276e-04 -3.067 -3.082 -0.015 26.16 + CO3-2 9.056e-11 7.907e-11 -10.043 -10.102 -0.059 -1.77 +H(0) 8.964e-36 + H2 4.482e-36 4.483e-36 -35.349 -35.348 0.000 28.51 +O(0) 8.076e-15 + O2 4.038e-15 4.039e-15 -14.394 -14.394 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 160 atm) - CH4(g) -16.30 -19.36 -3.06 CH4 + CH4(g) -103.91 -106.97 -3.06 CH4 CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 - H2(g) -10.23 -13.45 -3.21 H2 + H2(g) -32.14 -35.35 -3.21 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 - O2(g) -55.09 -58.20 -3.11 O2 + O2(g) -11.28 -14.39 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4546,21 +4547,21 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 ----------------------------Description of solution---------------------------- pH = 3.073 Charge balance - pe = 1.992 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 444 + pe = 12.959 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 416 Density (g/cm³) = 1.00631 Volume (L) = 1.04724 - Viscosity (mPa s) = 0.55050 + Viscosity (mPa s) = 0.55049 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.744e-04 + Ionic strength (mol/kgw) = 8.735e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.272e+00 Temperature (°C) = 50.00 Pressure (atm) = 180.60 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 55 + Iterations = 56 Total H = 1.107858e+02 Total O = 5.793238e+01 @@ -4569,30 +4570,30 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.744e-04 8.460e-04 -3.058 -3.073 -0.014 0.00 - OH- 7.619e-11 7.358e-11 -10.118 -10.133 -0.015 -3.99 + H+ 8.735e-04 8.451e-04 -3.059 -3.073 -0.014 0.00 + OH- 7.627e-11 7.366e-11 -10.118 -10.133 -0.015 -3.99 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09 -C(-4) 4.061e-20 - CH4 4.061e-20 4.062e-20 -19.391 -19.391 0.000 37.43 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.134 -107.134 0.000 37.43 C(4) 1.272e+00 CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47 (CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93 - HCO3- 8.744e-04 8.450e-04 -3.058 -3.073 -0.015 25.92 - CO3-2 9.224e-11 8.043e-11 -10.035 -10.095 -0.059 -1.39 -H(0) 6.898e-14 - H2 3.449e-14 3.449e-14 -13.462 -13.462 0.000 28.51 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.184 -58.184 0.000 31.53 + HCO3- 8.735e-04 8.441e-04 -3.059 -3.074 -0.015 26.23 + CO3-2 9.255e-11 8.072e-11 -10.034 -10.093 -0.059 -1.59 +H(0) 7.998e-36 + H2 3.999e-36 4.000e-36 -35.398 -35.398 0.000 28.51 +O(0) 9.740e-15 + O2 4.870e-15 4.871e-15 -14.312 -14.312 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 181 atm) - CH4(g) -16.32 -19.39 -3.07 CH4 + CH4(g) -104.06 -107.13 -3.07 CH4 CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 - H2(g) -10.24 -13.46 -3.22 H2 + H2(g) -32.18 -35.40 -3.22 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111 - O2(g) -55.06 -58.18 -3.12 O2 + O2(g) -11.19 -14.31 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4640,54 +4641,54 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 ----------------------------Description of solution---------------------------- - pH = 3.062 Charge balance - pe = 2.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 454 + pH = 3.063 Charge balance + pe = 13.006 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 425 Density (g/cm³) = 1.00763 Volume (L) = 1.04697 - Viscosity (mPa s) = 0.55105 + Viscosity (mPa s) = 0.55104 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.957e-04 + Ionic strength (mol/kgw) = 8.944e-04 Mass of water (kg) = 9.977e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.303e+00 Temperature (°C) = 50.00 Pressure (atm) = 206.19 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 65 Total H = 1.107626e+02 - Total O = 5.798100e+01 + Total O = 5.798099e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.957e-04 8.662e-04 -3.048 -3.062 -0.015 0.00 - OH- 7.600e-11 7.337e-11 -10.119 -10.134 -0.015 -4.02 + H+ 8.944e-04 8.650e-04 -3.048 -3.063 -0.015 0.00 + OH- 7.611e-11 7.347e-11 -10.119 -10.134 -0.015 -4.02 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07 -C(-4) 5.623e-21 - CH4 5.623e-21 5.624e-21 -20.250 -20.250 0.000 37.44 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.434 -107.434 0.000 37.44 C(4) 1.303e+00 CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44 (CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88 - HCO3- 8.957e-04 8.653e-04 -3.048 -3.063 -0.015 25.96 - CO3-2 9.469e-11 8.246e-11 -10.024 -10.084 -0.060 -1.15 -H(0) 4.108e-14 - H2 2.054e-14 2.054e-14 -13.687 -13.687 0.000 28.49 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.756 -57.756 0.000 31.48 + HCO3- 8.944e-04 8.641e-04 -3.048 -3.063 -0.015 26.32 + CO3-2 9.511e-11 8.283e-11 -10.022 -10.082 -0.060 -1.38 +H(0) 6.572e-36 + H2 3.286e-36 3.287e-36 -35.483 -35.483 0.000 28.49 +O(0) 1.370e-14 + O2 6.852e-15 6.853e-15 -14.164 -14.164 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 206 atm) - CH4(g) -17.16 -20.25 -3.09 CH4 + CH4(g) -104.35 -107.43 -3.09 CH4 CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 - H2(g) -10.46 -13.69 -3.23 H2 + H2(g) -32.25 -35.48 -3.23 H2 H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 - O2(g) -54.62 -57.76 -3.14 O2 + O2(g) -11.03 -14.16 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4735,22 +4736,22 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 ----------------------------Description of solution---------------------------- - pH = 3.050 Charge balance - pe = 2.269 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 466 + pH = 3.051 Charge balance + pe = 13.077 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 437 Density (g/cm³) = 1.00924 Volume (L) = 1.04656 - Viscosity (mPa s) = 0.55176 + Viscosity (mPa s) = 0.55174 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.213e-04 + Ionic strength (mol/kgw) = 9.196e-04 Mass of water (kg) = 9.975e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.337e+00 Temperature (°C) = 50.00 Pressure (atm) = 238.31 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 74 + Iterations = 75 Total H = 1.107392e+02 Total O = 5.803656e+01 @@ -4759,30 +4760,30 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.213e-04 8.907e-04 -3.036 -3.050 -0.015 0.00 - OH- 7.591e-11 7.326e-11 -10.120 -10.135 -0.015 -4.04 + H+ 9.196e-04 8.890e-04 -3.036 -3.051 -0.015 0.00 + OH- 7.605e-11 7.339e-11 -10.119 -10.134 -0.015 -4.04 H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05 -C(-4) 3.585e-22 - CH4 3.585e-22 3.586e-22 -21.445 -21.445 0.000 37.46 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.915 -107.915 0.000 37.46 C(4) 1.337e+00 CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41 (CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81 - HCO3- 9.213e-04 8.897e-04 -3.036 -3.051 -0.015 26.01 - CO3-2 9.780e-11 8.502e-11 -10.010 -10.070 -0.061 -0.86 -H(0) 2.005e-14 - H2 1.003e-14 1.003e-14 -13.999 -13.999 0.000 28.48 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.161 -57.161 0.000 31.42 + HCO3- 9.196e-04 8.880e-04 -3.036 -3.052 -0.015 26.43 + CO3-2 9.837e-11 8.553e-11 -10.007 -10.068 -0.061 -1.11 +H(0) 4.838e-36 + H2 2.419e-36 2.419e-36 -35.616 -35.616 0.000 28.48 +O(0) 2.372e-14 + O2 1.186e-14 1.186e-14 -13.926 -13.926 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 238 atm) - CH4(g) -18.34 -21.45 -3.10 CH4 + CH4(g) -104.81 -107.92 -3.10 CH4 CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 - H2(g) -10.75 -14.00 -3.25 H2 + H2(g) -32.37 -35.62 -3.25 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 - O2(g) -54.01 -57.16 -3.15 O2 + O2(g) -10.77 -13.93 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4830,20 +4831,20 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 ----------------------------Description of solution---------------------------- - pH = 3.036 Charge balance - pe = 2.093 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 481 + pH = 3.037 Charge balance + pe = 13.058 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 451 Density (g/cm³) = 1.01120 Volume (L) = 1.04594 - Viscosity (mPa s) = 0.55265 + Viscosity (mPa s) = 0.55262 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.522e-04 + Ionic strength (mol/kgw) = 9.498e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.374e+00 Temperature (°C) = 50.00 Pressure (atm) = 278.39 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 86 Total H = 1.107160e+02 @@ -4854,30 +4855,30 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.522e-04 9.202e-04 -3.021 -3.036 -0.015 0.00 - OH- 7.597e-11 7.328e-11 -10.119 -10.135 -0.016 -4.08 + H+ 9.498e-04 9.178e-04 -3.022 -3.037 -0.015 0.00 + OH- 7.616e-11 7.346e-11 -10.118 -10.134 -0.016 -4.08 H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02 -C(-4) 1.157e-20 - CH4 1.157e-20 1.158e-20 -19.936 -19.936 0.000 37.48 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.667 -107.667 0.000 37.48 C(4) 1.374e+00 CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37 (CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73 - HCO3- 9.522e-04 9.191e-04 -3.021 -3.037 -0.015 26.08 - CO3-2 1.017e-10 8.828e-11 -9.993 -10.054 -0.062 -0.51 -H(0) 4.614e-14 - H2 2.307e-14 2.308e-14 -13.637 -13.637 0.000 28.46 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.919 -57.919 0.000 31.34 + HCO3- 9.498e-04 9.167e-04 -3.022 -3.038 -0.015 26.56 + CO3-2 1.025e-10 8.898e-11 -9.989 -10.051 -0.062 -0.79 +H(0) 5.390e-36 + H2 2.695e-36 2.695e-36 -35.569 -35.569 0.000 28.46 +O(0) 1.765e-14 + O2 8.823e-15 8.825e-15 -14.054 -14.054 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 278 atm) - CH4(g) -16.81 -19.94 -3.13 CH4 + CH4(g) -104.54 -107.67 -3.13 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 - H2(g) -10.37 -13.64 -3.27 H2 + H2(g) -32.30 -35.57 -3.27 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 - O2(g) -54.75 -57.92 -3.17 O2 + O2(g) -10.88 -14.05 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4891,18 +4892,6 @@ WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-14 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -4944,54 +4933,54 @@ H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 ----------------------------Description of solution---------------------------- - pH = 3.020 Charge balance - pe = 1.050 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 499 + pH = 3.021 Charge balance + pe = 14.519 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 467 Density (g/cm³) = 1.01357 Volume (L) = 1.04507 - Viscosity (mPa s) = 0.55377 + Viscosity (mPa s) = 0.55373 Activity of water = 0.977 - Ionic strength (mol/kgw) = 9.895e-04 + Ionic strength (mol/kgw) = 9.860e-04 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.416e+00 Temperature (°C) = 50.00 Pressure (atm) = 328.12 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 (542 overall) + Iterations = 43 (144 overall) Total H = 1.106934e+02 - Total O = 5.816997e+01 + Total O = 5.816996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.895e-04 9.557e-04 -3.005 -3.020 -0.015 0.00 - OH- 7.624e-11 7.349e-11 -10.118 -10.134 -0.016 -4.12 + H+ 9.860e-04 9.524e-04 -3.006 -3.021 -0.015 0.00 + OH- 7.650e-11 7.375e-11 -10.116 -10.132 -0.016 -4.12 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98 -C(-4) 3.320e-12 - CH4 3.320e-12 3.321e-12 -11.479 -11.479 0.000 37.50 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.243 -119.243 0.000 37.50 C(4) 1.416e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32 (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 - HCO3- 9.895e-04 9.545e-04 -3.005 -3.020 -0.016 26.15 - CO3-2 1.067e-10 9.238e-11 -9.972 -10.034 -0.063 -0.08 -H(0) 5.756e-12 - H2 2.878e-12 2.879e-12 -11.541 -11.541 0.000 28.45 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.154 -62.154 0.000 31.25 + HCO3- 9.860e-04 9.512e-04 -3.006 -3.022 -0.016 26.72 + CO3-2 1.078e-10 9.339e-11 -9.967 -10.030 -0.062 -0.39 +H(0) 6.592e-39 + H2 3.296e-39 3.297e-39 -38.482 -38.482 0.000 28.45 +O(0) 1.069e-08 + O2 5.344e-09 5.345e-09 -8.272 -8.272 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 328 atm) - CH4(g) -8.32 -11.48 -3.16 CH4 + CH4(g) -116.08 -119.24 -3.16 CH4 CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 - H2(g) -8.25 -11.54 -3.29 H2 + H2(g) -35.19 -38.48 -3.29 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 - O2(g) -58.96 -62.15 -3.20 O2 + O2(g) -5.07 -8.27 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5046,22 +5035,22 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 ----------------------------Description of solution---------------------------- - pH = 3.001 Charge balance - pe = 1.065 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 520 + pH = 3.003 Charge balance + pe = 14.536 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 488 Density (g/cm³) = 1.01643 Volume (L) = 1.04387 - Viscosity (mPa s) = 0.55518 + Viscosity (mPa s) = 0.55513 Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.035e-03 + Ionic strength (mol/kgw) = 1.030e-03 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.461e+00 Temperature (°C) = 50.00 Pressure (atm) = 389.62 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 35 (136 overall) Total H = 1.106719e+02 Total O = 5.824829e+01 @@ -5070,30 +5059,30 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.035e-03 9.987e-04 -2.985 -3.001 -0.015 0.00 - OH- 7.679e-11 7.398e-11 -10.115 -10.131 -0.016 -4.17 + H+ 1.030e-03 9.938e-04 -2.987 -3.003 -0.015 0.00 + OH- 7.716e-11 7.434e-11 -10.113 -10.129 -0.016 -4.17 H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94 -C(-4) 3.353e-12 - CH4 3.353e-12 3.354e-12 -11.475 -11.474 0.000 37.52 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.260 -119.260 0.000 37.52 C(4) 1.461e+00 CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26 (CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51 - HCO3- 1.035e-03 9.974e-04 -2.985 -3.001 -0.016 26.25 - CO3-2 1.130e-10 9.757e-11 -9.947 -10.011 -0.064 0.44 -H(0) 5.483e-12 - H2 2.741e-12 2.742e-12 -11.562 -11.562 0.000 28.42 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.165 -62.165 0.000 31.14 + HCO3- 1.030e-03 9.926e-04 -2.987 -3.003 -0.016 26.91 + CO3-2 1.147e-10 9.905e-11 -9.941 -10.004 -0.064 0.08 +H(0) 6.203e-39 + H2 3.102e-39 3.102e-39 -38.508 -38.508 0.000 28.42 +O(0) 1.069e-08 + O2 5.345e-09 5.346e-09 -8.272 -8.272 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 390 atm) - CH4(g) -8.28 -11.47 -3.20 CH4 + CH4(g) -116.06 -119.26 -3.20 CH4 CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 - H2(g) -8.24 -11.56 -3.32 H2 + H2(g) -35.19 -38.51 -3.32 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 - O2(g) -58.94 -62.16 -3.23 O2 + O2(g) -5.04 -8.27 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5148,54 +5137,54 @@ H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 ----------------------------Description of solution---------------------------- - pH = 2.978 Charge balance - pe = 1.082 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 546 + pH = 2.981 Charge balance + pe = 14.556 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 512 Density (g/cm³) = 1.01986 Volume (L) = 1.04226 - Viscosity (mPa s) = 0.55696 + Viscosity (mPa s) = 0.55689 Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.090e-03 + Ionic strength (mol/kgw) = 1.082e-03 Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.509e+00 Temperature (°C) = 50.00 Pressure (atm) = 465.50 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106523e+02 - Total O = 5.833443e+01 + Total O = 5.833442e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.090e-03 1.051e-03 -2.963 -2.978 -0.016 0.00 - OH- 7.774e-11 7.483e-11 -10.109 -10.126 -0.017 -4.22 + H+ 1.082e-03 1.044e-03 -2.966 -2.981 -0.016 0.00 + OH- 7.827e-11 7.534e-11 -10.106 -10.123 -0.017 -4.22 H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88 -C(-4) 3.393e-12 - CH4 3.393e-12 3.394e-12 -11.469 -11.469 0.000 37.55 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.283 -119.283 0.000 37.55 C(4) 1.509e+00 CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18 (CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37 - HCO3- 1.090e-03 1.050e-03 -2.963 -2.979 -0.016 26.36 - CO3-2 1.210e-10 1.041e-10 -9.917 -9.982 -0.065 1.04 -H(0) 5.171e-12 - H2 2.586e-12 2.586e-12 -11.587 -11.587 0.000 28.39 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.179 -62.179 0.000 31.01 + HCO3- 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 27.14 + CO3-2 1.235e-10 1.063e-10 -9.909 -9.973 -0.065 0.64 +H(0) 5.756e-39 + H2 2.878e-39 2.879e-39 -38.541 -38.541 0.000 28.39 +O(0) 1.069e-08 + O2 5.346e-09 5.347e-09 -8.272 -8.272 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 466 atm) - CH4(g) -8.22 -11.47 -3.25 CH4 + CH4(g) -116.04 -119.28 -3.25 CH4 CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282 - H2(g) -8.23 -11.59 -3.35 H2 + H2(g) -35.19 -38.54 -3.35 H2 H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044 - O2(g) -58.91 -62.18 -3.27 O2 + O2(g) -5.01 -8.27 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5230,7 +5219,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 559.08 atmospheres (Peng-Robinson calculation) +Total pressure: 559.09 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.23e-02 liters/mole P * Vm / RT: 0.89211 (Compressibility Factor Z) @@ -5240,7 +5229,7 @@ Total pressure: 559.08 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 2.74 5.546e+02 0.274 2.250e+01 2.344e+01 9.489e-01 -H2O(g) 0.65 4.462e+00 0.039 1.801e-01 1.886e-01 8.574e-03 +H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 -----------------------------Solution composition------------------------------ @@ -5250,54 +5239,54 @@ H2O(g) 0.65 4.462e+00 0.039 1.801e-01 1.886e-01 8.574e-03 ----------------------------Description of solution---------------------------- - pH = 2.953 Charge balance - pe = 1.102 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 578 - Density (g/cm³) = 1.02396 - Volume (L) = 1.04013 - Viscosity (mPa s) = 0.55922 + pH = 2.957 Charge balance + pe = 14.579 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 542 + Density (g/cm³) = 1.02395 + Volume (L) = 1.04014 + Viscosity (mPa s) = 0.55913 Activity of water = 0.975 - Ionic strength (mol/kgw) = 1.157e-03 + Ionic strength (mol/kgw) = 1.146e-03 Mass of water (kg) = 9.966e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.561e+00 Temperature (°C) = 50.00 - Pressure (atm) = 559.08 - Electrical balance (eq) = -1.213e-09 + Pressure (atm) = 559.09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106352e+02 - Total O = 5.842815e+01 + Total O = 5.842814e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.157e-03 1.115e-03 -2.937 -2.953 -0.016 0.00 - OH- 7.922e-11 7.618e-11 -10.101 -10.118 -0.017 -4.28 + H+ 1.146e-03 1.104e-03 -2.941 -2.957 -0.016 0.00 + OH- 7.998e-11 7.693e-11 -10.097 -10.114 -0.017 -4.28 H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82 -C(-4) 3.438e-12 - CH4 3.438e-12 3.439e-12 -11.464 -11.464 0.000 37.58 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.314 -119.314 0.000 37.58 C(4) 1.561e+00 CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10 (CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20 - HCO3- 1.157e-03 1.113e-03 -2.937 -2.953 -0.017 26.49 - CO3-2 1.311e-10 1.125e-10 -9.882 -9.949 -0.067 1.76 -H(0) 4.818e-12 - H2 2.409e-12 2.410e-12 -11.618 -11.618 0.000 28.36 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.197 -62.197 0.000 30.85 + HCO3- 1.146e-03 1.103e-03 -2.941 -2.958 -0.017 27.41 + CO3-2 1.349e-10 1.158e-10 -9.870 -9.936 -0.066 1.29 +H(0) 5.251e-39 + H2 2.626e-39 2.626e-39 -38.581 -38.581 0.000 28.36 +O(0) 1.069e-08 + O2 5.347e-09 5.348e-09 -8.272 -8.272 0.000 30.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 559 atm) - CH4(g) -8.16 -11.46 -3.30 CH4 + CH4(g) -116.01 -119.31 -3.30 CH4 CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274 - H2(g) -8.22 -11.62 -3.40 H2 + H2(g) -35.19 -38.58 -3.40 H2 H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039 - O2(g) -58.88 -62.20 -3.31 O2 + O2(g) -4.96 -8.27 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5352,54 +5341,54 @@ H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 ----------------------------Description of solution---------------------------- - pH = 2.923 Charge balance - pe = 1.124 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 616 + pH = 2.929 Charge balance + pe = 14.605 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 579 Density (g/cm³) = 1.02885 Volume (L) = 1.03737 - Viscosity (mPa s) = 0.56211 + Viscosity (mPa s) = 0.56199 Activity of water = 0.974 - Ionic strength (mol/kgw) = 1.240e-03 + Ionic strength (mol/kgw) = 1.223e-03 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.615e+00 Temperature (°C) = 50.00 Pressure (atm) = 674.65 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106213e+02 - Total O = 5.852889e+01 + Total O = 5.852887e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.240e-03 1.194e-03 -2.907 -2.923 -0.016 0.00 - OH- 8.146e-11 7.825e-11 -10.089 -10.107 -0.017 -4.35 + H+ 1.223e-03 1.178e-03 -2.913 -2.929 -0.016 0.00 + OH- 8.256e-11 7.933e-11 -10.083 -10.101 -0.017 -4.35 H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74 -C(-4) 3.488e-12 - CH4 3.488e-12 3.489e-12 -11.457 -11.457 0.000 37.61 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.355 -119.355 0.000 37.61 C(4) 1.615e+00 CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00 (CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99 - HCO3- 1.240e-03 1.192e-03 -2.907 -2.924 -0.017 26.65 - CO3-2 1.441e-10 1.231e-10 -9.841 -9.910 -0.068 2.59 -H(0) 4.421e-12 - H2 2.211e-12 2.211e-12 -11.655 -11.655 0.000 28.33 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.221 -62.220 0.000 30.67 + HCO3- 1.223e-03 1.176e-03 -2.913 -2.930 -0.017 27.73 + CO3-2 1.500e-10 1.283e-10 -9.824 -9.892 -0.068 2.06 +H(0) 4.690e-39 + H2 2.345e-39 2.346e-39 -38.630 -38.630 0.000 28.33 +O(0) 1.069e-08 + O2 5.347e-09 5.349e-09 -8.272 -8.272 0.000 30.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 675 atm) - CH4(g) -8.08 -11.46 -3.37 CH4 + CH4(g) -115.98 -119.35 -3.37 CH4 CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272 - H2(g) -8.21 -11.66 -3.45 H2 + H2(g) -35.18 -38.63 -3.45 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035 - O2(g) -58.85 -62.22 -3.37 O2 + O2(g) -4.90 -8.27 -3.37 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5434,7 +5423,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 817.85 atmospheres (Peng-Robinson calculation) +Total pressure: 817.86 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole P * Vm / RT: 1.20781 (Compressibility Factor Z) @@ -5443,7 +5432,7 @@ Total pressure: 817.85 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.442e-01 +CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.443e-01 H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 -----------------------------Solution composition------------------------------ @@ -5454,54 +5443,54 @@ H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 ----------------------------Description of solution---------------------------- - pH = 2.888 Charge balance - pe = 1.148 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 663 - Density (g/cm³) = 1.03469 - Volume (L) = 1.03380 - Viscosity (mPa s) = 0.56583 + pH = 2.897 Charge balance + pe = 14.634 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 623 + Density (g/cm³) = 1.03468 + Volume (L) = 1.03381 + Viscosity (mPa s) = 0.56567 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.344e-03 + Ionic strength (mol/kgw) = 1.318e-03 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.671e+00 Temperature (°C) = 50.00 - Pressure (atm) = 817.85 - Electrical balance (eq) = -1.213e-09 + Pressure (atm) = 817.86 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106117e+02 - Total O = 5.863558e+01 + Total O = 5.863555e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.344e-03 1.293e-03 -2.872 -2.888 -0.017 0.00 - OH- 8.475e-11 8.130e-11 -10.072 -10.090 -0.018 -4.42 + H+ 1.318e-03 1.268e-03 -2.880 -2.897 -0.017 0.00 + OH- 8.639e-11 8.290e-11 -10.064 -10.081 -0.018 -4.43 H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64 -C(-4) 3.540e-12 - CH4 3.540e-12 3.541e-12 -11.451 -11.451 0.000 37.65 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.408 -119.408 0.000 37.65 C(4) 1.671e+00 CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88 (CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76 - HCO3- 1.344e-03 1.291e-03 -2.872 -2.889 -0.018 26.83 - CO3-2 1.610e-10 1.368e-10 -9.793 -9.864 -0.071 3.56 -H(0) 3.980e-12 - H2 1.990e-12 1.991e-12 -11.701 -11.701 0.000 28.28 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.250 -62.250 0.000 30.47 + HCO3- 1.318e-03 1.266e-03 -2.880 -2.898 -0.017 28.09 + CO3-2 1.703e-10 1.450e-10 -9.769 -9.839 -0.070 2.95 +H(0) 4.080e-39 + H2 2.040e-39 2.041e-39 -38.690 -38.690 0.000 28.28 +O(0) 1.070e-08 + O2 5.348e-09 5.349e-09 -8.272 -8.272 0.000 30.47 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 818 atm) - CH4(g) -7.99 -11.45 -3.46 CH4 + CH4(g) -115.94 -119.41 -3.46 CH4 CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278 - H2(g) -8.19 -11.70 -3.51 H2 + H2(g) -35.18 -38.69 -3.51 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032 - O2(g) -58.81 -62.25 -3.44 O2 + O2(g) -4.83 -8.27 -3.44 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5657,11 +5646,11 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 ----------------------------Description of solution---------------------------- pH = 3.465 Charge balance - pe = 10.794 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 217 + pe = 10.797 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 215 Density (g/cm³) = 0.97762 Volume (L) = 1.03384 - Viscosity (mPa s) = 0.37807 + Viscosity (mPa s) = 0.37804 Activity of water = 0.996 Ionic strength (mol/kgw) = 3.505e-04 Mass of water (kg) = 9.997e-01 @@ -5680,30 +5669,30 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.505e-04 3.425e-04 -3.455 -3.465 -0.010 0.00 + H+ 3.505e-04 3.426e-04 -3.455 -3.465 -0.010 0.00 OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53 H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.500 -96.500 0.000 39.08 + CH4 0.000e+00 0.000e+00 -96.527 -96.527 0.000 39.08 C(4) 2.500e-01 CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04 (CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08 - HCO3- 3.505e-04 3.424e-04 -3.455 -3.466 -0.010 25.37 - CO3-2 8.397e-11 7.644e-11 -10.076 -10.117 -0.041 -4.45 -H(0) 2.746e-32 - H2 1.373e-32 1.373e-32 -31.862 -31.862 0.000 28.57 -O(0) 2.786e-15 - O2 1.393e-15 1.393e-15 -14.856 -14.856 0.000 32.93 + HCO3- 3.505e-04 3.424e-04 -3.455 -3.465 -0.010 25.25 + CO3-2 8.398e-11 7.645e-11 -10.076 -10.117 -0.041 -4.80 +H(0) 2.704e-32 + H2 1.352e-32 1.352e-32 -31.869 -31.869 0.000 28.57 +O(0) 2.875e-15 + O2 1.437e-15 1.437e-15 -14.842 -14.842 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 20 atm) - CH4(g) -93.48 -96.50 -3.02 CH4 + CH4(g) -93.50 -96.53 -3.02 CH4 CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933 - H2(g) -28.72 -31.86 -3.14 H2 + H2(g) -28.73 -31.87 -3.14 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874 - O2(g) -11.75 -14.86 -3.11 O2 + O2(g) -11.73 -14.84 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5752,21 +5741,21 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance - pe = 11.044 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 290 + pe = 2.019 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 285 Density (g/cm³) = 0.97995 Volume (L) = 1.04028 - Viscosity (mPa s) = 0.37860 + Viscosity (mPa s) = 0.37856 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.703e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 4.496e-01 Temperature (°C) = 75.00 Pressure (atm) = 38.71 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 35 Total H = 1.109719e+02 Total O = 5.638485e+01 @@ -5776,29 +5765,29 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00 - OH- 4.713e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 + OH- 4.712e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.254 -97.254 0.000 39.07 +C(-4) 8.775e-26 + CH4 8.775e-26 8.775e-26 -25.057 -25.057 0.000 39.07 C(4) 4.496e-01 CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01 (CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01 - HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.42 - CO3-2 8.679e-11 7.788e-11 -10.062 -10.109 -0.047 -4.22 -H(0) 1.524e-32 - H2 7.619e-33 7.619e-33 -32.118 -32.118 0.000 28.56 -O(0) 8.689e-15 - O2 4.345e-15 4.345e-15 -14.362 -14.362 0.000 32.88 + HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.34 + CO3-2 8.682e-11 7.791e-11 -10.061 -10.108 -0.047 -4.59 +H(0) 1.707e-14 + H2 8.536e-15 8.537e-15 -14.069 -14.069 0.000 28.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.461 -50.461 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 39 atm) - CH4(g) -94.22 -97.25 -3.04 CH4 + CH4(g) -22.02 -25.06 -3.04 CH4 CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 - H2(g) -28.97 -32.12 -3.15 H2 + H2(g) -10.92 -14.07 -3.15 H2 H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769 - O2(g) -11.25 -14.36 -3.12 O2 + O2(g) -47.34 -50.46 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5847,15 +5836,15 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 ----------------------------Description of solution---------------------------- pH = 3.275 Charge balance - pe = 11.156 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 337 + pe = 1.995 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 327 Density (g/cm³) = 0.98185 Volume (L) = 1.04514 - Viscosity (mPa s) = 0.37908 + Viscosity (mPa s) = 0.37903 Activity of water = 0.990 - Ionic strength (mol/kgw) = 5.461e-04 + Ionic strength (mol/kgw) = 5.462e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 6.050e-01 Temperature (°C) = 75.00 Pressure (atm) = 55.38 @@ -5873,27 +5862,27 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 H+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00 OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64 H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.526 -97.525 0.000 39.07 +C(-4) 5.788e-25 + CH4 5.788e-25 5.789e-25 -24.237 -24.237 0.000 39.07 C(4) 6.050e-01 CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98 (CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95 - HCO3- 5.461e-04 5.305e-04 -3.263 -3.275 -0.013 25.47 - CO3-2 8.897e-11 7.921e-11 -10.051 -10.101 -0.050 -4.01 -H(0) 1.200e-32 - H2 6.002e-33 6.003e-33 -32.222 -32.222 0.000 28.55 -O(0) 1.351e-14 - O2 6.753e-15 6.754e-15 -14.171 -14.170 0.000 32.83 + HCO3- 5.462e-04 5.305e-04 -3.263 -3.275 -0.013 25.42 + CO3-2 8.903e-11 7.926e-11 -10.050 -10.101 -0.050 -4.41 +H(0) 2.520e-14 + H2 1.260e-14 1.260e-14 -13.900 -13.900 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.815 -50.815 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 55 atm) - CH4(g) -94.48 -97.53 -3.05 CH4 + CH4(g) -21.19 -24.24 -3.05 CH4 CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 - H2(g) -29.07 -32.22 -3.16 H2 + H2(g) -10.74 -13.90 -3.16 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 - O2(g) -11.05 -14.17 -3.13 O2 + O2(g) -47.69 -50.81 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5942,15 +5931,15 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 11.195 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 369 + pe = 2.005 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 356 Density (g/cm³) = 0.98339 Volume (L) = 1.04871 - Viscosity (mPa s) = 0.37950 + Viscosity (mPa s) = 0.37944 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.986e-04 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 7.238e-01 Temperature (°C) = 75.00 Pressure (atm) = 70.32 @@ -5968,27 +5957,27 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 H+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00 OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69 H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.456 -97.456 0.000 39.07 +C(-4) 1.164e-24 + CH4 1.164e-24 1.164e-24 -23.934 -23.934 0.000 39.07 C(4) 7.238e-01 CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95 (CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90 - HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.51 - CO3-2 9.078e-11 8.041e-11 -10.042 -10.095 -0.053 -3.83 -H(0) 1.185e-32 - H2 5.925e-33 5.926e-33 -32.227 -32.227 0.000 28.54 -O(0) 1.343e-14 - O2 6.714e-15 6.715e-15 -14.173 -14.173 0.000 32.79 + HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.49 + CO3-2 9.086e-11 8.049e-11 -10.042 -10.094 -0.053 -4.25 +H(0) 2.847e-14 + H2 1.423e-14 1.424e-14 -13.847 -13.847 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.934 -50.934 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 70 atm) - CH4(g) -94.40 -97.46 -3.05 CH4 + CH4(g) -20.88 -23.93 -3.05 CH4 CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 - H2(g) -29.06 -32.23 -3.16 H2 + H2(g) -10.68 -13.85 -3.16 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 - O2(g) -11.04 -14.17 -3.13 O2 + O2(g) -47.80 -50.93 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6037,13 +6026,13 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 ----------------------------Description of solution---------------------------- pH = 3.209 Charge balance - pe = 11.161 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 392 + pe = 1.984 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 376 Density (g/cm³) = 0.98464 Volume (L) = 1.05128 - Viscosity (mPa s) = 0.37987 + Viscosity (mPa s) = 0.37980 Activity of water = 0.987 - Ionic strength (mol/kgw) = 6.365e-04 + Ionic strength (mol/kgw) = 6.364e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 8.142e-01 @@ -6051,7 +6040,7 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 Pressure (atm) = 83.65 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 20 Total H = 1.109381e+02 Total O = 5.709630e+01 @@ -6060,30 +6049,30 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.365e-04 6.175e-04 -3.196 -3.209 -0.013 0.00 + H+ 6.364e-04 6.174e-04 -3.196 -3.209 -0.013 0.00 OH- 3.620e-10 3.507e-10 -9.441 -9.455 -0.014 -4.73 H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.935 -96.935 0.000 39.07 +C(-4) 3.073e-24 + CH4 3.073e-24 3.073e-24 -23.512 -23.512 0.000 39.07 C(4) 8.142e-01 CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92 (CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85 - HCO3- 6.365e-04 6.169e-04 -3.196 -3.210 -0.014 25.54 - CO3-2 9.231e-11 8.148e-11 -10.035 -10.089 -0.054 -3.68 -H(0) 1.543e-32 - H2 7.713e-33 7.715e-33 -32.113 -32.113 0.000 28.54 -O(0) 7.708e-15 - O2 3.854e-15 3.855e-15 -14.414 -14.414 0.000 32.75 + HCO3- 6.364e-04 6.169e-04 -3.196 -3.210 -0.014 25.55 + CO3-2 9.243e-11 8.159e-11 -10.034 -10.088 -0.054 -4.11 +H(0) 3.498e-14 + H2 1.749e-14 1.749e-14 -13.757 -13.757 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.125 -51.125 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 84 atm) - CH4(g) -93.87 -96.93 -3.06 CH4 + CH4(g) -20.45 -23.51 -3.06 CH4 CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 - H2(g) -28.94 -32.11 -3.17 H2 + H2(g) -10.59 -13.76 -3.17 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 - O2(g) -11.27 -14.41 -3.14 O2 + O2(g) -47.99 -51.13 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6132,11 +6121,11 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 ----------------------------Description of solution---------------------------- pH = 3.191 Charge balance - pe = 11.265 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 409 + pe = 1.945 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 391 Density (g/cm³) = 0.98568 Volume (L) = 1.05312 - Viscosity (mPa s) = 0.38019 + Viscosity (mPa s) = 0.38013 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.648e-04 Mass of water (kg) = 9.992e-01 @@ -6155,30 +6144,30 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.648e-04 6.446e-04 -3.177 -3.191 -0.013 0.00 + H+ 6.648e-04 6.445e-04 -3.177 -3.191 -0.013 0.00 OH- 3.500e-10 3.389e-10 -9.456 -9.470 -0.014 -4.77 H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.585 -97.585 0.000 39.06 +C(-4) 9.441e-24 + CH4 9.441e-24 9.442e-24 -23.025 -23.025 0.000 39.06 C(4) 8.833e-01 CO2 8.010e-01 8.010e-01 -0.096 -0.096 0.000 36.90 (CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80 - HCO3- 6.648e-04 6.440e-04 -3.177 -3.191 -0.014 25.57 - CO3-2 9.364e-11 8.245e-11 -10.029 -10.084 -0.055 -3.54 -H(0) 1.032e-32 - H2 5.162e-33 5.163e-33 -32.287 -32.287 0.000 28.53 -O(0) 1.680e-14 - O2 8.400e-15 8.401e-15 -14.076 -14.076 0.000 32.72 + HCO3- 6.648e-04 6.439e-04 -3.177 -3.191 -0.014 25.60 + CO3-2 9.379e-11 8.258e-11 -10.028 -10.083 -0.055 -3.99 +H(0) 4.508e-14 + H2 2.254e-14 2.254e-14 -13.647 -13.647 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.356 -51.356 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 96 atm) - CH4(g) -94.52 -97.59 -3.07 CH4 + CH4(g) -19.96 -23.02 -3.07 CH4 CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 - H2(g) -29.11 -32.29 -3.17 H2 + H2(g) -10.47 -13.65 -3.17 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 - O2(g) -10.93 -14.08 -3.15 O2 + O2(g) -48.21 -51.36 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6227,15 +6216,15 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 ----------------------------Description of solution---------------------------- pH = 3.177 Charge balance - pe = 11.228 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 422 + pe = 1.879 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 402 Density (g/cm³) = 0.98654 Volume (L) = 1.05442 - Viscosity (mPa s) = 0.38049 + Viscosity (mPa s) = 0.38042 Activity of water = 0.985 - Ionic strength (mol/kgw) = 6.868e-04 + Ionic strength (mol/kgw) = 6.867e-04 Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.370e-01 Temperature (°C) = 75.00 Pressure (atm) = 106.37 @@ -6250,30 +6239,30 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.868e-04 6.656e-04 -3.163 -3.177 -0.014 0.00 + H+ 6.867e-04 6.655e-04 -3.163 -3.177 -0.014 0.00 OH- 3.419e-10 3.308e-10 -9.466 -9.480 -0.014 -4.81 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.164 -97.164 0.000 39.06 +C(-4) 4.230e-23 + CH4 4.230e-23 4.231e-23 -22.374 -22.374 0.000 39.06 C(4) 9.370e-01 CO2 8.454e-01 8.455e-01 -0.073 -0.073 0.000 36.88 (CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77 - HCO3- 6.868e-04 6.650e-04 -3.163 -3.177 -0.014 25.60 - CO3-2 9.483e-11 8.333e-11 -10.023 -10.079 -0.056 -3.41 -H(0) 1.288e-32 - H2 6.442e-33 6.443e-33 -32.191 -32.191 0.000 28.53 -O(0) 1.056e-14 - O2 5.278e-15 5.279e-15 -14.278 -14.277 0.000 32.69 + HCO3- 6.867e-04 6.649e-04 -3.163 -3.177 -0.014 25.65 + CO3-2 9.501e-11 8.349e-11 -10.022 -10.078 -0.056 -3.88 +H(0) 6.421e-14 + H2 3.211e-14 3.211e-14 -13.493 -13.493 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.673 -51.673 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 106 atm) - CH4(g) -94.09 -97.16 -3.08 CH4 + CH4(g) -19.30 -22.37 -3.08 CH4 CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 - H2(g) -29.01 -32.19 -3.18 H2 + H2(g) -10.31 -13.49 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 - O2(g) -11.13 -14.28 -3.15 O2 + O2(g) -48.52 -51.67 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6322,13 +6311,13 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance - pe = 11.077 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 432 + pe = 1.968 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 411 Density (g/cm³) = 0.98730 Volume (L) = 1.05534 - Viscosity (mPa s) = 0.38077 + Viscosity (mPa s) = 0.38069 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.046e-04 + Ionic strength (mol/kgw) = 7.045e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.802e-01 @@ -6336,7 +6325,7 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 Pressure (atm) = 116.43 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 26 Total H = 1.108851e+02 Total O = 5.740062e+01 @@ -6345,30 +6334,30 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.046e-04 6.826e-04 -3.152 -3.166 -0.014 0.00 - OH- 3.360e-10 3.250e-10 -9.474 -9.488 -0.014 -4.84 + H+ 7.045e-04 6.825e-04 -3.152 -3.166 -0.014 0.00 + OH- 3.360e-10 3.251e-10 -9.474 -9.488 -0.014 -4.84 H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -95.851 -95.851 0.000 39.06 +C(-4) 1.039e-23 + CH4 1.039e-23 1.039e-23 -22.983 -22.983 0.000 39.06 C(4) 9.802e-01 CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87 (CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73 - HCO3- 7.046e-04 6.820e-04 -3.152 -3.166 -0.014 25.62 - CO3-2 9.591e-11 8.415e-11 -10.018 -10.075 -0.057 -3.30 -H(0) 2.697e-32 - H2 1.348e-32 1.349e-32 -31.870 -31.870 0.000 28.52 -O(0) 2.362e-15 - O2 1.181e-15 1.181e-15 -14.928 -14.928 0.000 32.67 + HCO3- 7.045e-04 6.819e-04 -3.152 -3.166 -0.014 25.70 + CO3-2 9.612e-11 8.434e-11 -10.017 -10.074 -0.057 -3.78 +H(0) 4.444e-14 + H2 2.222e-14 2.222e-14 -13.653 -13.653 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.362 -51.362 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 116 atm) - CH4(g) -92.77 -95.85 -3.08 CH4 + CH4(g) -19.90 -22.98 -3.08 CH4 CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 - H2(g) -28.69 -31.87 -3.18 H2 + H2(g) -10.47 -13.65 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 - O2(g) -11.77 -14.93 -3.16 O2 + O2(g) -48.21 -51.36 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6417,13 +6406,13 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 ----------------------------Description of solution---------------------------- pH = 3.157 Charge balance - pe = 11.159 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 441 + pe = 2.153 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 419 Density (g/cm³) = 0.98799 Volume (L) = 1.05600 - Viscosity (mPa s) = 0.38103 + Viscosity (mPa s) = 0.38095 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.198e-04 + Ionic strength (mol/kgw) = 7.197e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.016e+00 @@ -6440,30 +6429,30 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.198e-04 6.971e-04 -3.143 -3.157 -0.014 0.00 - OH- 3.316e-10 3.206e-10 -9.479 -9.494 -0.015 -4.87 + H+ 7.197e-04 6.970e-04 -3.143 -3.157 -0.014 0.00 + OH- 3.316e-10 3.207e-10 -9.479 -9.494 -0.015 -4.87 H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.431 -96.431 0.000 39.06 +C(-4) 4.141e-25 + CH4 4.141e-25 4.141e-25 -24.383 -24.383 0.000 39.06 C(4) 1.016e+00 CO2 9.101e-01 9.102e-01 -0.041 -0.041 0.000 36.85 (CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70 - HCO3- 7.198e-04 6.965e-04 -3.143 -3.157 -0.014 25.64 - CO3-2 9.693e-11 8.495e-11 -10.014 -10.071 -0.057 -3.19 -H(0) 1.903e-32 - H2 9.513e-33 9.515e-33 -32.022 -32.022 0.000 28.52 -O(0) 4.655e-15 - O2 2.328e-15 2.328e-15 -14.633 -14.633 0.000 32.64 + HCO3- 7.197e-04 6.963e-04 -3.143 -3.157 -0.014 25.74 + CO3-2 9.718e-11 8.517e-11 -10.012 -10.070 -0.057 -3.68 +H(0) 1.956e-14 + H2 9.781e-15 9.783e-15 -14.010 -14.010 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 126 atm) - CH4(g) -93.34 -96.43 -3.09 CH4 + CH4(g) -21.30 -24.38 -3.09 CH4 CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 - H2(g) -28.83 -32.02 -3.19 H2 + H2(g) -10.82 -14.01 -3.19 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 - O2(g) -11.47 -14.63 -3.16 O2 + O2(g) -47.50 -50.66 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6512,13 +6501,13 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 ----------------------------Description of solution---------------------------- pH = 3.149 Charge balance - pe = 11.245 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 449 + pe = 2.246 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 426 Density (g/cm³) = 0.98864 Volume (L) = 1.05647 - Viscosity (mPa s) = 0.38130 + Viscosity (mPa s) = 0.38121 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.335e-04 + Ionic strength (mol/kgw) = 7.333e-04 Mass of water (kg) = 9.984e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.048e+00 @@ -6535,30 +6524,30 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.335e-04 7.102e-04 -3.135 -3.149 -0.014 0.00 - OH- 3.280e-10 3.171e-10 -9.484 -9.499 -0.015 -4.90 + H+ 7.333e-04 7.100e-04 -3.135 -3.149 -0.014 0.00 + OH- 3.281e-10 3.172e-10 -9.484 -9.499 -0.015 -4.90 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.045 -97.045 0.000 39.06 +C(-4) 8.872e-26 + CH4 8.872e-26 8.874e-26 -25.052 -25.052 0.000 39.06 C(4) 1.048e+00 CO2 9.357e-01 9.358e-01 -0.029 -0.029 0.000 36.83 (CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66 - HCO3- 7.335e-04 7.095e-04 -3.135 -3.149 -0.014 25.67 - CO3-2 9.796e-11 8.575e-11 -10.009 -10.067 -0.058 -3.08 -H(0) 1.318e-32 - H2 6.592e-33 6.593e-33 -32.181 -32.181 0.000 28.51 -O(0) 9.514e-15 - O2 4.757e-15 4.758e-15 -14.323 -14.323 0.000 32.62 + HCO3- 7.333e-04 7.093e-04 -3.135 -3.149 -0.014 25.78 + CO3-2 9.824e-11 8.600e-11 -10.008 -10.065 -0.058 -3.59 +H(0) 1.313e-14 + H2 6.565e-15 6.566e-15 -14.183 -14.183 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.319 -50.319 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 136 atm) - CH4(g) -93.95 -97.04 -3.09 CH4 + CH4(g) -21.96 -25.05 -3.09 CH4 CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 - H2(g) -28.99 -32.18 -3.19 H2 + H2(g) -10.99 -14.18 -3.19 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 - O2(g) -11.16 -14.32 -3.16 O2 + O2(g) -47.15 -50.32 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6607,21 +6596,21 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 2.150 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 457 + pe = 2.060 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 433 Density (g/cm³) = 0.98930 Volume (L) = 1.05681 - Viscosity (mPa s) = 0.38157 + Viscosity (mPa s) = 0.38149 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.465e-04 + Ionic strength (mol/kgw) = 7.462e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.077e+00 Temperature (°C) = 75.00 Pressure (atm) = 146.06 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 + Iterations = 22 Total H = 1.108116e+02 Total O = 5.755578e+01 @@ -6630,30 +6619,30 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.465e-04 7.226e-04 -3.127 -3.141 -0.014 0.00 - OH- 3.251e-10 3.142e-10 -9.488 -9.503 -0.015 -4.94 + H+ 7.462e-04 7.224e-04 -3.127 -3.141 -0.014 0.00 + OH- 3.252e-10 3.143e-10 -9.488 -9.503 -0.015 -4.94 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36 -C(-4) 6.055e-25 - CH4 6.055e-25 6.057e-25 -24.218 -24.218 0.000 39.05 +C(-4) 3.179e-24 + CH4 3.179e-24 3.180e-24 -23.498 -23.498 0.000 39.05 C(4) 1.077e+00 CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81 (CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63 - HCO3- 7.465e-04 7.219e-04 -3.127 -3.142 -0.015 25.69 - CO3-2 9.903e-11 8.660e-11 -10.004 -10.063 -0.058 -2.97 -H(0) 2.095e-14 - H2 1.047e-14 1.048e-14 -13.980 -13.980 0.000 28.51 + HCO3- 7.462e-04 7.216e-04 -3.127 -3.142 -0.015 25.82 + CO3-2 9.935e-11 8.688e-11 -10.003 -10.061 -0.058 -3.49 +H(0) 3.171e-14 + H2 1.585e-14 1.586e-14 -13.800 -13.800 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.733 -50.733 0.000 32.59 + O2 0.000e+00 0.000e+00 -51.093 -51.093 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 146 atm) - CH4(g) -21.12 -24.22 -3.10 CH4 + CH4(g) -20.40 -23.50 -3.10 CH4 CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 - H2(g) -10.78 -13.98 -3.20 H2 + H2(g) -10.60 -13.80 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 - O2(g) -47.56 -50.73 -3.17 O2 + O2(g) -47.92 -51.09 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6702,15 +6691,15 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 ----------------------------Description of solution---------------------------- pH = 3.134 Charge balance - pe = 2.173 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 465 + pe = 1.950 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 440 Density (g/cm³) = 0.98999 Volume (L) = 1.05704 - Viscosity (mPa s) = 0.38188 + Viscosity (mPa s) = 0.38179 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.595e-04 + Ionic strength (mol/kgw) = 7.592e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.105e+00 Temperature (°C) = 75.00 Pressure (atm) = 157.24 @@ -6725,30 +6714,30 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.595e-04 7.350e-04 -3.119 -3.134 -0.014 0.00 - OH- 3.225e-10 3.116e-10 -9.491 -9.506 -0.015 -4.97 + H+ 7.591e-04 7.347e-04 -3.120 -3.134 -0.014 0.00 + OH- 3.226e-10 3.117e-10 -9.491 -9.506 -0.015 -4.97 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35 -C(-4) 4.549e-25 - CH4 4.549e-25 4.549e-25 -24.342 -24.342 0.000 39.05 +C(-4) 2.777e-23 + CH4 2.777e-23 2.777e-23 -22.556 -22.556 0.000 39.05 C(4) 1.105e+00 CO2 9.817e-01 9.818e-01 -0.008 -0.008 0.000 36.79 (CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59 - HCO3- 7.595e-04 7.342e-04 -3.119 -3.134 -0.015 25.72 - CO3-2 1.002e-10 8.752e-11 -9.999 -10.058 -0.059 -2.84 -H(0) 1.924e-14 - H2 9.621e-15 9.623e-15 -14.017 -14.017 0.000 28.50 + HCO3- 7.592e-04 7.339e-04 -3.120 -3.134 -0.015 25.87 + CO3-2 1.006e-10 8.786e-11 -9.998 -10.056 -0.059 -3.38 +H(0) 5.378e-14 + H2 2.689e-14 2.690e-14 -13.570 -13.570 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.669 -50.669 0.000 32.56 + O2 0.000e+00 0.000e+00 -51.562 -51.562 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 157 atm) - CH4(g) -21.24 -24.34 -3.11 CH4 + CH4(g) -19.45 -22.56 -3.11 CH4 CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 - H2(g) -10.82 -14.02 -3.20 H2 + H2(g) -10.37 -13.57 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 - O2(g) -47.49 -50.67 -3.18 O2 + O2(g) -48.39 -51.56 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6797,53 +6786,53 @@ H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 ----------------------------Description of solution---------------------------- pH = 3.126 Charge balance - pe = 2.127 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 472 + pe = 1.990 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 447 Density (g/cm³) = 0.99075 Volume (L) = 1.05719 - Viscosity (mPa s) = 0.38222 + Viscosity (mPa s) = 0.38213 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.730e-04 + Ionic strength (mol/kgw) = 7.726e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.133e+00 Temperature (°C) = 75.00 Pressure (atm) = 169.89 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107517e+02 - Total O = 5.763696e+01 + Total O = 5.763695e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.730e-04 7.479e-04 -3.112 -3.126 -0.014 0.00 - OH- 3.202e-10 3.093e-10 -9.495 -9.510 -0.015 -5.01 + H+ 7.726e-04 7.475e-04 -3.112 -3.126 -0.014 0.00 + OH- 3.204e-10 3.095e-10 -9.494 -9.509 -0.015 -5.01 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34 -C(-4) 1.231e-24 - CH4 1.231e-24 1.231e-24 -23.910 -23.910 0.000 39.05 +C(-4) 1.540e-23 + CH4 1.540e-23 1.540e-23 -22.812 -22.812 0.000 39.05 C(4) 1.133e+00 CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77 (CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54 - HCO3- 7.730e-04 7.471e-04 -3.112 -3.127 -0.015 25.75 - CO3-2 1.015e-10 8.858e-11 -9.994 -10.053 -0.059 -2.70 -H(0) 2.433e-14 - H2 1.217e-14 1.217e-14 -13.915 -13.915 0.000 28.50 + HCO3- 7.726e-04 7.468e-04 -3.112 -3.127 -0.015 25.92 + CO3-2 1.019e-10 8.896e-11 -9.992 -10.051 -0.059 -3.26 +H(0) 4.576e-14 + H2 2.288e-14 2.288e-14 -13.641 -13.640 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.883 -50.883 0.000 32.53 + O2 0.000e+00 0.000e+00 -51.432 -51.432 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 170 atm) - CH4(g) -20.80 -23.91 -3.11 CH4 + CH4(g) -19.70 -22.81 -3.11 CH4 CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 - H2(g) -10.71 -13.91 -3.21 H2 + H2(g) -10.43 -13.64 -3.21 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 - O2(g) -47.70 -50.88 -3.18 O2 + O2(g) -48.25 -51.43 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6893,12 +6882,12 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 pH = 3.118 Charge balance pe = 2.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 481 + Specific Conductance (µS/cm, 75°C) = 454 Density (g/cm³) = 0.99159 Volume (L) = 1.05726 - Viscosity (mPa s) = 0.38262 + Viscosity (mPa s) = 0.38252 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.876e-04 + Ionic strength (mol/kgw) = 7.871e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.162e+00 @@ -6915,20 +6904,20 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.876e-04 7.619e-04 -3.104 -3.118 -0.014 0.00 - OH- 3.182e-10 3.072e-10 -9.497 -9.513 -0.015 -5.05 + H+ 7.871e-04 7.614e-04 -3.104 -3.118 -0.014 0.00 + OH- 3.184e-10 3.074e-10 -9.497 -9.512 -0.015 -5.05 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33 -C(-4) 1.999e-24 - CH4 1.999e-24 1.999e-24 -23.699 -23.699 0.000 39.05 +C(-4) 1.984e-24 + CH4 1.984e-24 1.984e-24 -23.703 -23.702 0.000 39.05 C(4) 1.162e+00 CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75 (CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49 - HCO3- 7.876e-04 7.611e-04 -3.104 -3.119 -0.015 25.78 - CO3-2 1.030e-10 8.981e-11 -9.987 -10.047 -0.060 -2.54 -H(0) 2.704e-14 - H2 1.352e-14 1.352e-14 -13.869 -13.869 0.000 28.49 + HCO3- 7.871e-04 7.606e-04 -3.104 -3.119 -0.015 25.99 + CO3-2 1.035e-10 9.026e-11 -9.985 -10.045 -0.060 -3.12 +H(0) 2.699e-14 + H2 1.350e-14 1.350e-14 -13.870 -13.870 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.987 -50.987 0.000 32.49 + O2 0.000e+00 0.000e+00 -50.986 -50.986 0.000 32.49 ------------------------------Saturation indices------------------------------- @@ -6986,22 +6975,22 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 ----------------------------Description of solution---------------------------- - pH = 3.109 Charge balance - pe = 2.165 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 490 + pH = 3.110 Charge balance + pe = 2.181 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 462 Density (g/cm³) = 0.99256 Volume (L) = 1.05726 - Viscosity (mPa s) = 0.38309 + Viscosity (mPa s) = 0.38298 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.038e-04 + Ionic strength (mol/kgw) = 8.031e-04 Mass of water (kg) = 9.970e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.193e+00 Temperature (°C) = 75.00 Pressure (atm) = 201.89 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 30 Total H = 1.106846e+02 Total O = 5.772096e+01 @@ -7010,30 +6999,30 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.038e-04 7.773e-04 -3.095 -3.109 -0.015 0.00 - OH- 3.163e-10 3.054e-10 -9.500 -9.515 -0.015 -5.11 + H+ 8.031e-04 7.766e-04 -3.095 -3.110 -0.015 0.00 + OH- 3.166e-10 3.056e-10 -9.499 -9.515 -0.015 -5.11 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32 -C(-4) 8.347e-25 - CH4 8.347e-25 8.349e-25 -24.078 -24.078 0.000 39.04 +C(-4) 6.179e-25 + CH4 6.179e-25 6.180e-25 -24.209 -24.209 0.000 39.04 C(4) 1.193e+00 CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72 (CO2)2 7.034e-02 7.035e-02 -1.153 -1.153 0.000 73.43 - HCO3- 8.038e-04 7.764e-04 -3.095 -3.110 -0.015 25.82 - CO3-2 1.048e-10 9.127e-11 -9.980 -10.040 -0.060 -2.36 -H(0) 2.137e-14 - H2 1.068e-14 1.069e-14 -13.971 -13.971 0.000 28.49 + HCO3- 8.031e-04 7.758e-04 -3.095 -3.110 -0.015 26.06 + CO3-2 1.054e-10 9.180e-11 -9.977 -10.037 -0.060 -2.95 +H(0) 1.982e-14 + H2 9.909e-15 9.911e-15 -14.004 -14.004 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.797 -50.797 0.000 32.45 + O2 0.000e+00 0.000e+00 -50.731 -50.731 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 202 atm) - CH4(g) -20.95 -24.08 -3.13 CH4 + CH4(g) -21.08 -24.21 -3.13 CH4 CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 - H2(g) -10.75 -13.97 -3.22 H2 + H2(g) -10.78 -14.00 -3.22 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 - O2(g) -47.60 -50.80 -3.20 O2 + O2(g) -47.53 -50.73 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7082,19 +7071,19 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 2.388 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 500 + pe = 2.157 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 472 Density (g/cm³) = 0.99369 Volume (L) = 1.05716 - Viscosity (mPa s) = 0.38364 + Viscosity (mPa s) = 0.38353 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.219e-04 + Ionic strength (mol/kgw) = 8.210e-04 Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.226e+00 Temperature (°C) = 75.00 Pressure (atm) = 222.54 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 52 Total H = 1.106489e+02 @@ -7105,30 +7094,30 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.219e-04 7.945e-04 -3.085 -3.100 -0.015 0.00 - OH- 3.148e-10 3.038e-10 -9.502 -9.517 -0.015 -5.17 + H+ 8.210e-04 7.937e-04 -3.086 -3.100 -0.015 0.00 + OH- 3.151e-10 3.041e-10 -9.502 -9.517 -0.015 -5.17 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30 -C(-4) 1.620e-26 - CH4 1.620e-26 1.620e-26 -25.791 -25.790 0.000 39.04 +C(-4) 1.149e-24 + CH4 1.149e-24 1.149e-24 -23.940 -23.940 0.000 39.04 C(4) 1.226e+00 CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68 (CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37 - HCO3- 8.219e-04 7.937e-04 -3.085 -3.100 -0.015 25.87 - CO3-2 1.070e-10 9.302e-11 -9.971 -10.031 -0.061 -2.14 -H(0) 7.819e-15 - H2 3.909e-15 3.910e-15 -14.408 -14.408 0.000 28.48 + HCO3- 8.210e-04 7.928e-04 -3.086 -3.101 -0.015 26.14 + CO3-2 1.077e-10 9.367e-11 -9.968 -10.028 -0.061 -2.76 +H(0) 2.269e-14 + H2 1.134e-14 1.135e-14 -13.945 -13.945 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -49.940 -49.940 0.000 32.40 + O2 0.000e+00 0.000e+00 -50.866 -50.866 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 223 atm) - CH4(g) -22.65 -25.79 -3.14 CH4 + CH4(g) -20.80 -23.94 -3.14 CH4 CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 - H2(g) -11.18 -14.41 -3.23 H2 + H2(g) -10.72 -13.95 -3.23 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 - O2(g) -46.73 -49.94 -3.21 O2 + O2(g) -47.66 -50.87 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7176,22 +7165,22 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 ----------------------------Description of solution---------------------------- - pH = 3.089 Charge balance - pe = 2.277 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 512 + pH = 3.090 Charge balance + pe = 2.124 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 482 Density (g/cm³) = 0.99500 Volume (L) = 1.05696 - Viscosity (mPa s) = 0.38431 + Viscosity (mPa s) = 0.38420 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.425e-04 + Ionic strength (mol/kgw) = 8.413e-04 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.261e+00 Temperature (°C) = 75.00 Pressure (atm) = 247.32 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 59 + Iterations = 60 Total H = 1.106123e+02 Total O = 5.781815e+01 @@ -7200,30 +7189,30 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.425e-04 8.142e-04 -3.074 -3.089 -0.015 0.00 - OH- 3.136e-10 3.025e-10 -9.504 -9.519 -0.016 -5.24 + H+ 8.413e-04 8.131e-04 -3.075 -3.090 -0.015 0.00 + OH- 3.140e-10 3.030e-10 -9.503 -9.519 -0.016 -5.24 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28 -C(-4) 1.512e-25 - CH4 1.512e-25 1.512e-25 -24.820 -24.820 0.000 39.03 +C(-4) 2.508e-24 + CH4 2.508e-24 2.509e-24 -23.601 -23.601 0.000 39.03 C(4) 1.261e+00 CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64 (CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28 - HCO3- 8.425e-04 8.133e-04 -3.074 -3.090 -0.015 25.93 - CO3-2 1.096e-10 9.514e-11 -9.960 -10.022 -0.061 -1.88 -H(0) 1.336e-14 - H2 6.679e-15 6.681e-15 -14.175 -14.175 0.000 28.47 + HCO3- 8.413e-04 8.122e-04 -3.075 -3.090 -0.015 26.24 + CO3-2 1.105e-10 9.594e-11 -9.957 -10.018 -0.061 -2.53 +H(0) 2.696e-14 + H2 1.348e-14 1.348e-14 -13.870 -13.870 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.426 -50.426 0.000 32.34 + O2 0.000e+00 0.000e+00 -51.036 -51.036 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 247 atm) - CH4(g) -21.66 -24.82 -3.16 CH4 + CH4(g) -20.44 -23.60 -3.16 CH4 CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 - H2(g) -10.94 -14.18 -3.24 H2 + H2(g) -10.63 -13.87 -3.24 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 - O2(g) -47.21 -50.43 -3.22 O2 + O2(g) -47.82 -51.04 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7271,20 +7260,20 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 ----------------------------Description of solution---------------------------- - pH = 3.077 Charge balance - pe = 2.243 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 525 + pH = 3.078 Charge balance + pe = 2.151 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 495 Density (g/cm³) = 0.99654 Volume (L) = 1.05664 - Viscosity (mPa s) = 0.38512 + Viscosity (mPa s) = 0.38499 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.662e-04 + Ionic strength (mol/kgw) = 8.646e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.298e+00 Temperature (°C) = 75.00 Pressure (atm) = 277.14 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 Total H = 1.105752e+02 @@ -7295,30 +7284,30 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.662e-04 8.368e-04 -3.062 -3.077 -0.015 0.00 - OH- 3.129e-10 3.017e-10 -9.505 -9.520 -0.016 -5.33 + H+ 8.646e-04 8.353e-04 -3.063 -3.078 -0.015 0.00 + OH- 3.134e-10 3.023e-10 -9.504 -9.520 -0.016 -5.33 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26 -C(-4) 3.510e-25 - CH4 3.510e-25 3.510e-25 -24.455 -24.455 0.000 39.03 +C(-4) 1.866e-24 + CH4 1.866e-24 1.866e-24 -23.729 -23.729 0.000 39.03 C(4) 1.298e+00 CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59 (CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19 - HCO3- 8.662e-04 8.358e-04 -3.062 -3.078 -0.016 25.99 - CO3-2 1.127e-10 9.771e-11 -9.948 -10.010 -0.062 -1.57 -H(0) 1.606e-14 - H2 8.030e-15 8.032e-15 -14.095 -14.095 0.000 28.45 + HCO3- 8.646e-04 8.343e-04 -3.063 -3.079 -0.015 26.36 + CO3-2 1.139e-10 9.872e-11 -9.944 -10.006 -0.062 -2.26 +H(0) 2.439e-14 + H2 1.219e-14 1.220e-14 -13.914 -13.914 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.610 -50.610 0.000 32.27 + O2 0.000e+00 0.000e+00 -50.973 -50.973 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 277 atm) - CH4(g) -21.28 -24.45 -3.18 CH4 + CH4(g) -20.55 -23.73 -3.18 CH4 CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 - H2(g) -10.84 -14.10 -3.25 H2 + H2(g) -10.66 -13.91 -3.25 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 - O2(g) -47.38 -50.61 -3.23 O2 + O2(g) -47.74 -50.97 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7366,22 +7355,22 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 ----------------------------Description of solution---------------------------- - pH = 3.064 Charge balance - pe = 2.155 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 541 + pH = 3.065 Charge balance + pe = 2.230 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 509 Density (g/cm³) = 0.99835 Volume (L) = 1.05616 - Viscosity (mPa s) = 0.38609 + Viscosity (mPa s) = 0.38595 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.935e-04 + Ionic strength (mol/kgw) = 8.914e-04 Mass of water (kg) = 9.957e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.339e+00 Temperature (°C) = 75.00 Pressure (atm) = 313.08 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 75 + Iterations = 76 Total H = 1.105382e+02 Total O = 5.793600e+01 @@ -7390,30 +7379,30 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.935e-04 8.628e-04 -3.049 -3.064 -0.015 0.00 - OH- 3.128e-10 3.015e-10 -9.505 -9.521 -0.016 -5.43 + H+ 8.914e-04 8.608e-04 -3.050 -3.065 -0.015 0.00 + OH- 3.135e-10 3.022e-10 -9.504 -9.520 -0.016 -5.43 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23 -C(-4) 2.221e-24 - CH4 2.221e-24 2.221e-24 -23.654 -23.653 0.000 39.02 +C(-4) 5.452e-25 + CH4 5.452e-25 5.453e-25 -24.263 -24.263 0.000 39.02 C(4) 1.339e+00 CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53 (CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07 - HCO3- 8.935e-04 8.618e-04 -3.049 -3.065 -0.016 26.07 - CO3-2 1.165e-10 1.008e-10 -9.934 -9.996 -0.063 -1.21 -H(0) 2.471e-14 - H2 1.235e-14 1.236e-14 -13.908 -13.908 0.000 28.44 + HCO3- 8.914e-04 8.598e-04 -3.050 -3.066 -0.016 26.50 + CO3-2 1.180e-10 1.021e-10 -9.928 -9.991 -0.063 -1.94 +H(0) 1.739e-14 + H2 8.695e-15 8.697e-15 -14.061 -14.061 0.000 28.44 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.013 -51.013 0.000 32.18 + O2 0.000e+00 0.000e+00 -50.708 -50.708 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 313 atm) - CH4(g) -20.46 -23.65 -3.20 CH4 + CH4(g) -21.07 -24.26 -3.20 CH4 CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 - H2(g) -10.64 -13.91 -3.27 H2 + H2(g) -10.79 -14.06 -3.27 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 - O2(g) -47.76 -51.01 -3.25 O2 + O2(g) -47.46 -50.71 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7461,60 +7450,67 @@ H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 ----------------------------Description of solution---------------------------- - pH = 3.049 Charge balance - pe = 2.101 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 558 + pH = 3.050 Charge balance + pe = 2.295 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 525 Density (g/cm³) = 1.00048 Volume (L) = 1.05549 - Viscosity (mPa s) = 0.38726 + Viscosity (mPa s) = 0.38711 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.254e-04 + Ionic strength (mol/kgw) = 9.224e-04 Mass of water (kg) = 9.954e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 75.00 Pressure (atm) = 356.38 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 84 + Iterations = 86 Total H = 1.105018e+02 - Total O = 5.800455e+01 + Total O = 5.800454e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.254e-04 8.931e-04 -3.034 -3.049 -0.015 0.00 - OH- 3.135e-10 3.020e-10 -9.504 -9.520 -0.016 -5.54 + H+ 9.224e-04 8.903e-04 -3.035 -3.050 -0.015 0.00 + OH- 3.144e-10 3.029e-10 -9.502 -9.519 -0.016 -5.54 H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20 -C(-4) 7.616e-24 - CH4 7.616e-24 7.618e-24 -23.118 -23.118 0.000 39.01 +C(-4) 2.089e-25 + CH4 2.089e-25 2.090e-25 -24.680 -24.680 0.000 39.01 C(4) 1.383e+00 CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47 (CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93 - HCO3- 9.254e-04 8.920e-04 -3.034 -3.050 -0.016 26.16 - CO3-2 1.212e-10 1.047e-10 -9.916 -9.980 -0.064 -0.79 -H(0) 3.244e-14 - H2 1.622e-14 1.622e-14 -13.790 -13.790 0.000 28.42 + HCO3- 9.224e-04 8.892e-04 -3.035 -3.051 -0.016 26.67 + CO3-2 1.231e-10 1.064e-10 -9.910 -9.973 -0.064 -1.57 +H(0) 1.320e-14 + H2 6.602e-15 6.603e-15 -14.180 -14.180 0.000 28.42 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.285 -51.285 0.000 32.08 + O2 0.000e+00 0.000e+00 -50.504 -50.504 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 356 atm) - CH4(g) -19.89 -23.12 -3.22 CH4 + CH4(g) -21.46 -24.68 -3.22 CH4 CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 - H2(g) -10.50 -13.79 -3.29 H2 + H2(g) -10.89 -14.18 -3.29 H2 H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 - O2(g) -48.01 -51.28 -3.27 O2 + O2(g) -47.23 -50.50 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + Using solution 1. Using gas phase 1. Using temperature 3. @@ -7556,22 +7552,22 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 ----------------------------Description of solution---------------------------- - pH = 3.032 Charge balance - pe = 2.336 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 578 + pH = 3.034 Charge balance + pe = 12.341 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 544 Density (g/cm³) = 1.00298 Volume (L) = 1.05459 - Viscosity (mPa s) = 0.38867 + Viscosity (mPa s) = 0.38850 Activity of water = 0.977 - Ionic strength (mol/kgw) = 9.626e-04 + Ionic strength (mol/kgw) = 9.585e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.431e+00 Temperature (°C) = 75.00 Pressure (atm) = 408.56 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 95 + Iterations = 122 (223 overall) Total H = 1.104668e+02 Total O = 5.808036e+01 @@ -7580,30 +7576,30 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.626e-04 9.286e-04 -3.017 -3.032 -0.016 0.00 - OH- 3.153e-10 3.035e-10 -9.501 -9.518 -0.016 -5.68 + H+ 9.585e-04 9.247e-04 -3.018 -3.034 -0.016 0.00 + OH- 3.166e-10 3.048e-10 -9.500 -9.516 -0.016 -5.68 H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16 -C(-4) 1.331e-25 - CH4 1.331e-25 1.332e-25 -24.876 -24.876 0.000 39.00 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -104.932 -104.932 0.000 39.00 C(4) 1.431e+00 CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39 (CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77 - HCO3- 9.626e-04 9.274e-04 -3.017 -3.033 -0.016 26.27 - CO3-2 1.269e-10 1.093e-10 -9.897 -9.961 -0.065 -0.29 -H(0) 1.131e-14 - H2 5.657e-15 5.659e-15 -14.247 -14.247 0.000 28.40 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.412 -50.412 0.000 31.97 + HCO3- 9.585e-04 9.235e-04 -3.018 -3.035 -0.016 26.86 + CO3-2 1.295e-10 1.116e-10 -9.888 -9.952 -0.065 -1.13 +H(0) 1.096e-34 + H2 5.478e-35 5.479e-35 -34.261 -34.261 0.000 28.40 +O(0) 8.268e-11 + O2 4.134e-11 4.135e-11 -10.384 -10.384 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 409 atm) - CH4(g) -21.62 -24.88 -3.25 CH4 + CH4(g) -101.68 -104.93 -3.25 CH4 CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385 - H2(g) -10.94 -14.25 -3.31 H2 + H2(g) -30.95 -34.26 -3.31 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 - O2(g) -47.12 -50.41 -3.30 O2 + O2(g) -7.09 -10.38 -3.30 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7658,54 +7654,54 @@ H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 ----------------------------Description of solution---------------------------- - pH = 3.013 Charge balance - pe = 2.768 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 602 + pH = 3.016 Charge balance + pe = 12.359 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 567 Density (g/cm³) = 1.00591 Volume (L) = 1.05341 - Viscosity (mPa s) = 0.39037 + Viscosity (mPa s) = 0.39018 Activity of water = 0.977 - Ionic strength (mol/kgw) = 1.006e-03 + Ionic strength (mol/kgw) = 1.001e-03 Mass of water (kg) = 9.948e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.481e+00 Temperature (°C) = 75.00 Pressure (atm) = 471.44 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 146 (247 overall) + Iterations = 35 (136 overall) Total H = 1.104339e+02 - Total O = 5.816399e+01 + Total O = 5.816398e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.006e-03 9.702e-04 -2.997 -3.013 -0.016 0.00 - OH- 3.185e-10 3.065e-10 -9.497 -9.514 -0.017 -5.84 + H+ 1.001e-03 9.647e-04 -3.000 -3.016 -0.016 0.00 + OH- 3.203e-10 3.082e-10 -9.494 -9.511 -0.017 -5.84 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11 -C(-4) 6.275e-29 - CH4 6.275e-29 6.276e-29 -28.202 -28.202 0.000 38.98 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -104.948 -104.948 0.000 38.98 C(4) 1.481e+00 CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29 (CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58 - HCO3- 1.006e-03 9.689e-04 -2.997 -3.014 -0.016 26.40 - CO3-2 1.339e-10 1.150e-10 -9.873 -9.939 -0.066 0.29 -H(0) 1.588e-15 - H2 7.938e-16 7.940e-16 -15.100 -15.100 0.000 28.38 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -48.756 -48.756 0.000 31.83 + HCO3- 1.001e-03 9.634e-04 -3.000 -3.016 -0.016 27.09 + CO3-2 1.374e-10 1.181e-10 -9.862 -9.928 -0.066 -0.62 +H(0) 1.034e-34 + H2 5.169e-35 5.170e-35 -34.287 -34.286 0.000 28.38 +O(0) 8.270e-11 + O2 4.135e-11 4.136e-11 -10.384 -10.383 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 471 atm) - CH4(g) -24.91 -28.20 -3.29 CH4 + CH4(g) -101.66 -104.95 -3.29 CH4 CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372 - H2(g) -11.76 -15.10 -3.34 H2 + H2(g) -30.95 -34.29 -3.34 H2 H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076 - O2(g) -45.43 -48.76 -3.33 O2 + O2(g) -7.06 -10.38 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7760,54 +7756,54 @@ H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 ----------------------------Description of solution---------------------------- - pH = 2.992 Charge balance - pe = 12.662 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 630 + pH = 2.995 Charge balance + pe = 12.378 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 593 Density (g/cm³) = 1.00936 Volume (L) = 1.05188 - Viscosity (mPa s) = 0.39243 + Viscosity (mPa s) = 0.39221 Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.058e-03 + Ionic strength (mol/kgw) = 1.050e-03 Mass of water (kg) = 9.945e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.535e+00 Temperature (°C) = 75.00 Pressure (atm) = 547.25 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 101 (202 overall) + Iterations = 36 (137 overall) Total H = 1.104039e+02 - Total O = 5.825587e+01 + Total O = 5.825586e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.058e-03 1.019e-03 -2.975 -2.992 -0.016 0.00 - OH- 3.238e-10 3.113e-10 -9.490 -9.507 -0.017 -6.01 + H+ 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 0.00 + OH- 3.262e-10 3.137e-10 -9.486 -9.504 -0.017 -6.01 H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.213 -107.213 0.000 38.96 + CH4 0.000e+00 0.000e+00 -104.969 -104.969 0.000 38.96 C(4) 1.535e+00 CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18 (CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36 - HCO3- 1.058e-03 1.018e-03 -2.975 -2.992 -0.017 26.54 - CO3-2 1.425e-10 1.221e-10 -9.846 -9.913 -0.067 0.96 -H(0) 2.649e-35 - H2 1.325e-35 1.325e-35 -34.878 -34.878 0.000 28.36 -O(0) 1.096e-09 - O2 5.480e-10 5.482e-10 -9.261 -9.261 0.000 31.68 + HCO3- 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 27.35 + CO3-2 1.474e-10 1.263e-10 -9.832 -9.899 -0.067 -0.02 +H(0) 9.645e-35 + H2 4.822e-35 4.824e-35 -34.317 -34.317 0.000 28.36 +O(0) 8.270e-11 + O2 4.135e-11 4.136e-11 -10.383 -10.383 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 547 atm) - CH4(g) -103.88 -107.21 -3.34 CH4 + CH4(g) -101.63 -104.97 -3.34 CH4 CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364 - H2(g) -31.51 -34.88 -3.37 H2 + H2(g) -30.95 -34.32 -3.37 H2 H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068 - O2(g) -5.90 -9.26 -3.36 O2 + O2(g) -7.02 -10.38 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7862,54 +7858,54 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 ----------------------------Description of solution---------------------------- - pH = 2.967 Charge balance - pe = 12.685 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 662 + pH = 2.972 Charge balance + pe = 12.400 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 624 Density (g/cm³) = 1.01339 Volume (L) = 1.04992 - Viscosity (mPa s) = 0.39492 + Viscosity (mPa s) = 0.39467 Activity of water = 0.975 - Ionic strength (mol/kgw) = 1.120e-03 + Ionic strength (mol/kgw) = 1.108e-03 Mass of water (kg) = 9.943e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.593e+00 Temperature (°C) = 75.00 Pressure (atm) = 638.75 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103780e+02 - Total O = 5.835631e+01 + Total O = 5.835630e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.120e-03 1.078e-03 -2.951 -2.967 -0.017 0.00 - OH- 3.317e-10 3.186e-10 -9.479 -9.497 -0.018 -6.22 + H+ 1.108e-03 1.067e-03 -2.955 -2.972 -0.016 0.00 + OH- 3.351e-10 3.220e-10 -9.475 -9.492 -0.017 -6.22 H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.241 -107.241 0.000 38.94 + CH4 0.000e+00 0.000e+00 -104.996 -104.996 0.000 38.94 C(4) 1.593e+00 CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05 (CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11 - HCO3- 1.120e-03 1.076e-03 -2.951 -2.968 -0.017 26.72 - CO3-2 1.531e-10 1.307e-10 -9.815 -9.884 -0.069 1.73 -H(0) 2.437e-35 - H2 1.218e-35 1.219e-35 -34.914 -34.914 0.000 28.33 -O(0) 1.096e-09 - O2 5.482e-10 5.483e-10 -9.261 -9.261 0.000 31.50 + HCO3- 1.108e-03 1.065e-03 -2.955 -2.973 -0.017 27.65 + CO3-2 1.600e-10 1.367e-10 -9.796 -9.864 -0.068 0.66 +H(0) 8.872e-35 + H2 4.436e-35 4.437e-35 -34.353 -34.353 0.000 28.33 +O(0) 8.272e-11 + O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.50 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 639 atm) - CH4(g) -103.85 -107.24 -3.39 CH4 + CH4(g) -101.61 -105.00 -3.39 CH4 CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360 - H2(g) -31.51 -34.91 -3.41 H2 + H2(g) -30.95 -34.35 -3.41 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062 - O2(g) -5.86 -9.26 -3.40 O2 + O2(g) -6.98 -10.38 -3.40 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7964,54 +7960,54 @@ H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 ----------------------------Description of solution---------------------------- - pH = 2.940 Charge balance - pe = 12.710 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 700 + pH = 2.946 Charge balance + pe = 12.424 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 660 Density (g/cm³) = 1.01812 Volume (L) = 1.04745 - Viscosity (mPa s) = 0.39795 + Viscosity (mPa s) = 0.39767 Activity of water = 0.974 - Ionic strength (mol/kgw) = 1.194e-03 + Ionic strength (mol/kgw) = 1.177e-03 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.653e+00 Temperature (°C) = 75.00 Pressure (atm) = 749.41 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 33 (134 overall) Total H = 1.103572e+02 - Total O = 5.846545e+01 + Total O = 5.846543e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.194e-03 1.148e-03 -2.923 -2.940 -0.017 0.00 - OH- 3.434e-10 3.295e-10 -9.464 -9.482 -0.018 -6.44 + H+ 1.177e-03 1.132e-03 -2.929 -2.946 -0.017 0.00 + OH- 3.482e-10 3.342e-10 -9.458 -9.476 -0.018 -6.45 H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.277 -107.277 0.000 38.91 + CH4 0.000e+00 0.000e+00 -105.032 -105.032 0.000 38.91 C(4) 1.653e+00 CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91 (CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82 - HCO3- 1.194e-03 1.147e-03 -2.923 -2.941 -0.018 26.91 - CO3-2 1.663e-10 1.414e-10 -9.779 -9.849 -0.070 2.61 -H(0) 2.204e-35 - H2 1.102e-35 1.102e-35 -34.958 -34.958 0.000 28.29 -O(0) 1.097e-09 - O2 5.483e-10 5.484e-10 -9.261 -9.261 0.000 31.30 + HCO3- 1.177e-03 1.131e-03 -2.929 -2.947 -0.017 27.99 + CO3-2 1.762e-10 1.500e-10 -9.754 -9.824 -0.070 1.44 +H(0) 8.024e-35 + H2 4.012e-35 4.013e-35 -34.397 -34.397 0.000 28.29 +O(0) 8.272e-11 + O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 749 atm) - CH4(g) -103.82 -107.28 -3.46 CH4 + CH4(g) -101.58 -105.03 -3.46 CH4 CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.0 atm, phi 0.363 - H2(g) -31.50 -34.96 -3.45 H2 + H2(g) -30.94 -34.40 -3.45 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057 - O2(g) -5.81 -9.26 -3.45 O2 + O2(g) -6.93 -10.38 -3.45 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8055,7 +8051,7 @@ Total pressure: 883.67 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.94 8.716e+02 0.375 2.336e+01 2.429e+01 9.375e-01 +CO2(g) 2.94 8.717e+02 0.375 2.336e+01 2.429e+01 9.375e-01 H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 -----------------------------Solution composition------------------------------ @@ -8066,54 +8062,54 @@ H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 ----------------------------Description of solution---------------------------- - pH = 2.909 Charge balance - pe = 12.739 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 746 + pH = 2.917 Charge balance + pe = 12.450 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 704 Density (g/cm³) = 1.02365 Volume (L) = 1.04435 - Viscosity (mPa s) = 0.40166 + Viscosity (mPa s) = 0.40132 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.284e-03 + Ionic strength (mol/kgw) = 1.259e-03 Mass of water (kg) = 9.939e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.716e+00 Temperature (°C) = 75.00 Pressure (atm) = 883.67 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103426e+02 - Total O = 5.858316e+01 + Total O = 5.858312e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.284e-03 1.234e-03 -2.891 -2.909 -0.017 0.00 - OH- 3.604e-10 3.454e-10 -9.443 -9.462 -0.018 -6.70 + H+ 1.259e-03 1.210e-03 -2.900 -2.917 -0.017 0.00 + OH- 3.673e-10 3.521e-10 -9.435 -9.453 -0.018 -6.70 H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.322 -107.322 0.000 38.88 + CH4 0.000e+00 0.000e+00 -105.078 -105.077 0.000 38.88 C(4) 1.716e+00 CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74 (CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48 - HCO3- 1.284e-03 1.232e-03 -2.891 -2.910 -0.018 27.14 - CO3-2 1.828e-10 1.548e-10 -9.738 -9.810 -0.072 3.61 -H(0) 1.952e-35 - H2 9.759e-36 9.762e-36 -35.011 -35.010 0.000 28.26 -O(0) 1.097e-09 - O2 5.483e-10 5.485e-10 -9.261 -9.261 0.000 31.07 + HCO3- 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 28.38 + CO3-2 1.974e-10 1.673e-10 -9.705 -9.776 -0.072 2.33 +H(0) 7.106e-35 + H2 3.553e-35 3.554e-35 -34.449 -34.449 0.000 28.26 +O(0) 8.273e-11 + O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 31.07 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 884 atm) - CH4(g) -103.79 -107.32 -3.53 CH4 - CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.6 atm, phi 0.375 - H2(g) -31.50 -35.01 -3.51 H2 + CH4(g) -101.54 -105.08 -3.53 CH4 + CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.7 atm, phi 0.375 + H2(g) -30.94 -34.45 -3.51 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053 - O2(g) -5.75 -9.26 -3.52 O2 + O2(g) -6.87 -10.38 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8168,54 +8164,54 @@ H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 ----------------------------Description of solution---------------------------- - pH = 2.874 Charge balance - pe = 12.772 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 801 + pH = 2.885 Charge balance + pe = 12.480 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 756 Density (g/cm³) = 1.03011 Volume (L) = 1.04050 - Viscosity (mPa s) = 0.40620 + Viscosity (mPa s) = 0.40581 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.394e-03 + Ionic strength (mol/kgw) = 1.357e-03 Mass of water (kg) = 9.939e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.781e+00 Temperature (°C) = 75.00 Pressure (atm) = 1047.32 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 34 (135 overall) Total H = 1.103356e+02 - Total O = 5.870894e+01 + Total O = 5.870889e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.394e-03 1.338e-03 -2.856 -2.874 -0.018 0.00 - OH- 3.850e-10 3.684e-10 -9.415 -9.434 -0.019 -6.98 + H+ 1.357e-03 1.303e-03 -2.867 -2.885 -0.018 0.00 + OH- 3.950e-10 3.783e-10 -9.403 -9.422 -0.019 -6.98 H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.381 -107.381 0.000 38.84 + CH4 0.000e+00 0.000e+00 -105.136 -105.136 0.000 38.84 C(4) 1.781e+00 CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55 (CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10 - HCO3- 1.394e-03 1.336e-03 -2.856 -2.874 -0.019 27.39 - CO3-2 2.036e-10 1.715e-10 -9.691 -9.766 -0.075 4.74 -H(0) 1.684e-35 - H2 8.422e-36 8.424e-36 -35.075 -35.074 0.000 28.21 -O(0) 1.097e-09 - O2 5.484e-10 5.486e-10 -9.261 -9.261 0.000 30.82 + HCO3- 1.357e-03 1.301e-03 -2.867 -2.886 -0.018 28.83 + CO3-2 2.254e-10 1.903e-10 -9.647 -9.721 -0.074 3.34 +H(0) 6.132e-35 + H2 3.066e-35 3.067e-35 -34.513 -34.513 0.000 28.21 +O(0) 8.274e-11 + O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 30.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1047 atm) - CH4(g) -103.75 -107.38 -3.63 CH4 + CH4(g) -101.50 -105.14 -3.63 CH4 CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398 - H2(g) -31.49 -35.07 -3.58 H2 + H2(g) -30.93 -34.51 -3.58 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051 - O2(g) -5.67 -9.26 -3.59 O2 + O2(g) -6.79 -10.38 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8371,11 +8367,11 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 ----------------------------Description of solution---------------------------- pH = 3.544 Charge balance - pe = 9.307 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 209 + pe = 9.305 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 206 Density (g/cm³) = 0.96086 Volume (L) = 1.05014 - Viscosity (mPa s) = 0.28235 + Viscosity (mPa s) = 0.28228 Activity of water = 0.996 Ionic strength (mol/kgw) = 2.920e-04 Mass of water (kg) = 9.993e-01 @@ -8398,26 +8394,26 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03 H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.998 -87.998 0.000 41.03 + CH4 0.000e+00 0.000e+00 -87.982 -87.982 0.000 41.03 C(4) 2.218e-01 CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83 (CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65 - HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 24.09 - CO3-2 7.842e-11 7.157e-11 -10.106 -10.145 -0.040 -7.90 -H(0) 1.512e-29 - H2 7.558e-30 7.559e-30 -29.122 -29.122 0.000 28.56 -O(0) 3.044e-15 - O2 1.522e-15 1.522e-15 -14.818 -14.818 0.000 33.82 + HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 23.81 + CO3-2 7.845e-11 7.159e-11 -10.105 -10.145 -0.040 -8.64 +H(0) 1.525e-29 + H2 7.627e-30 7.628e-30 -29.118 -29.118 0.000 28.56 +O(0) 2.989e-15 + O2 1.494e-15 1.494e-15 -14.826 -14.826 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 23 atm) - CH4(g) -84.98 -88.00 -3.02 CH4 + CH4(g) -84.96 -87.98 -3.02 CH4 CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 H2(g) -26.01 -29.12 -3.11 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 - O2(g) -11.69 -14.82 -3.13 O2 + O2(g) -11.70 -14.83 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8466,13 +8462,13 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 ----------------------------Description of solution---------------------------- pH = 3.416 Charge balance - pe = 1.885 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 281 + pe = 2.060 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 273 Density (g/cm³) = 0.96303 Volume (L) = 1.05598 - Viscosity (mPa s) = 0.28297 + Viscosity (mPa s) = 0.28288 Activity of water = 0.993 - Ionic strength (mol/kgw) = 3.940e-04 + Ionic strength (mol/kgw) = 3.941e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 4.049e-01 @@ -8480,7 +8476,7 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 Pressure (atm) = 44.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 33 Total H = 1.109161e+02 Total O = 5.626718e+01 @@ -8489,30 +8485,30 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.940e-04 3.840e-04 -3.404 -3.416 -0.011 0.00 - OH- 1.590e-09 1.548e-09 -8.799 -8.810 -0.012 -6.11 + H+ 3.941e-04 3.841e-04 -3.404 -3.416 -0.011 0.00 + OH- 1.589e-09 1.547e-09 -8.799 -8.810 -0.012 -6.11 H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76 -C(-4) 4.444e-28 - CH4 4.444e-28 4.444e-28 -27.352 -27.352 0.000 41.01 +C(-4) 1.776e-29 + CH4 1.776e-29 1.776e-29 -28.751 -28.751 0.000 41.01 C(4) 4.049e-01 CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77 (CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53 - HCO3- 3.940e-04 3.838e-04 -3.404 -3.416 -0.011 24.18 - CO3-2 8.124e-11 7.310e-11 -10.090 -10.136 -0.046 -7.58 -H(0) 1.872e-14 - H2 9.362e-15 9.363e-15 -14.029 -14.029 0.000 28.55 + HCO3- 3.941e-04 3.838e-04 -3.404 -3.416 -0.011 23.93 + CO3-2 8.130e-11 7.316e-11 -10.090 -10.136 -0.046 -8.35 +H(0) 8.372e-15 + H2 4.186e-15 4.186e-15 -14.378 -14.378 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.022 -45.022 0.000 33.76 + O2 0.000e+00 0.000e+00 -44.323 -44.323 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 44 atm) - CH4(g) -24.32 -27.35 -3.03 CH4 + CH4(g) -25.72 -28.75 -3.03 CH4 CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 - H2(g) -10.91 -14.03 -3.12 H2 + H2(g) -11.26 -14.38 -3.12 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 - O2(g) -41.89 -45.02 -3.14 O2 + O2(g) -41.19 -44.32 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8561,21 +8557,21 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 ----------------------------Description of solution---------------------------- pH = 3.348 Charge balance - pe = 1.949 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 328 + pe = 9.623 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 316 Density (g/cm³) = 0.96489 Volume (L) = 1.06054 - Viscosity (mPa s) = 0.28353 + Viscosity (mPa s) = 0.28342 Activity of water = 0.991 - Ionic strength (mol/kgw) = 4.609e-04 + Ionic strength (mol/kgw) = 4.610e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 5.538e-01 Temperature (°C) = 100.00 Pressure (atm) = 63.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 31 Total H = 1.108965e+02 Total O = 5.655464e+01 @@ -8584,30 +8580,30 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.609e-04 4.483e-04 -3.336 -3.348 -0.012 0.00 - OH- 1.383e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 + H+ 4.610e-04 4.484e-04 -3.336 -3.348 -0.012 0.00 + OH- 1.382e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74 -C(-4) 6.246e-28 - CH4 6.246e-28 6.246e-28 -27.204 -27.204 0.000 40.98 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.598 -88.598 0.000 40.98 C(4) 5.538e-01 CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71 (CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42 - HCO3- 4.609e-04 4.480e-04 -3.336 -3.349 -0.012 24.25 - CO3-2 8.350e-11 7.453e-11 -10.078 -10.128 -0.049 -7.29 -H(0) 1.871e-14 - H2 9.357e-15 9.358e-15 -14.029 -14.029 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.038 -45.038 0.000 33.69 + HCO3- 4.610e-04 4.481e-04 -3.336 -3.349 -0.012 24.05 + CO3-2 8.360e-11 7.462e-11 -10.078 -10.127 -0.049 -8.10 +H(0) 8.388e-30 + H2 4.194e-30 4.195e-30 -29.377 -29.377 0.000 28.54 +O(0) 9.122e-15 + O2 4.561e-15 4.562e-15 -14.341 -14.341 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 63 atm) - CH4(g) -24.16 -27.20 -3.04 CH4 + CH4(g) -85.56 -88.60 -3.04 CH4 CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 - H2(g) -10.90 -14.03 -3.13 H2 + H2(g) -26.25 -29.38 -3.13 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 - O2(g) -41.89 -45.04 -3.14 O2 + O2(g) -11.20 -14.34 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8656,21 +8652,21 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 ----------------------------Description of solution---------------------------- pH = 3.306 Charge balance - pe = 2.091 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 362 + pe = 9.528 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 346 Density (g/cm³) = 0.96649 Volume (L) = 1.06404 - Viscosity (mPa s) = 0.28404 + Viscosity (mPa s) = 0.28391 Activity of water = 0.989 - Ionic strength (mol/kgw) = 5.092e-04 + Ionic strength (mol/kgw) = 5.093e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 6.740e-01 Temperature (°C) = 100.00 Pressure (atm) = 81.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 27 Total H = 1.108738e+02 Total O = 5.678324e+01 @@ -8679,30 +8675,30 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.092e-04 4.947e-04 -3.293 -3.306 -0.013 0.00 + H+ 5.093e-04 4.948e-04 -3.293 -3.306 -0.013 0.00 OH- 1.271e-09 1.233e-09 -8.896 -8.909 -0.013 -6.27 H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72 -C(-4) 1.164e-28 - CH4 1.164e-28 1.164e-28 -27.934 -27.934 0.000 40.96 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.422 -87.422 0.000 40.96 C(4) 6.740e-01 CO2 6.055e-01 6.055e-01 -0.218 -0.218 0.000 38.66 (CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32 - HCO3- 5.092e-04 4.943e-04 -3.293 -3.306 -0.013 24.32 - CO3-2 8.545e-11 7.586e-11 -10.068 -10.120 -0.052 -7.04 -H(0) 1.162e-14 - H2 5.810e-15 5.811e-15 -14.236 -14.236 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.639 -44.639 0.000 33.64 + HCO3- 5.093e-04 4.944e-04 -3.293 -3.306 -0.013 24.15 + CO3-2 8.560e-11 7.599e-11 -10.068 -10.119 -0.052 -7.87 +H(0) 1.560e-29 + H2 7.802e-30 7.803e-30 -29.108 -29.108 0.000 28.53 +O(0) 2.547e-15 + O2 1.274e-15 1.274e-15 -14.895 -14.895 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 81 atm) - CH4(g) -24.88 -27.93 -3.05 CH4 + CH4(g) -84.37 -87.42 -3.05 CH4 CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 - H2(g) -11.10 -14.24 -3.13 H2 + H2(g) -25.97 -29.11 -3.13 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 - O2(g) -41.49 -44.64 -3.15 O2 + O2(g) -11.74 -14.89 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8751,21 +8747,21 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 ----------------------------Description of solution---------------------------- pH = 3.276 Charge balance - pe = 2.195 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 387 + pe = 2.016 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 369 Density (g/cm³) = 0.96788 Volume (L) = 1.06668 - Viscosity (mPa s) = 0.28451 + Viscosity (mPa s) = 0.28436 Activity of water = 0.988 - Ionic strength (mol/kgw) = 5.461e-04 + Ionic strength (mol/kgw) = 5.462e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 7.714e-01 Temperature (°C) = 100.00 Pressure (atm) = 97.41 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 31 Total H = 1.108478e+02 Total O = 5.696443e+01 @@ -8774,30 +8770,30 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.461e-04 5.300e-04 -3.263 -3.276 -0.013 0.00 + H+ 5.462e-04 5.301e-04 -3.263 -3.276 -0.013 0.00 OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33 H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 -C(-4) 3.337e-29 - CH4 3.337e-29 3.338e-29 -28.477 -28.477 0.000 40.94 +C(-4) 8.959e-28 + CH4 8.959e-28 8.960e-28 -27.048 -27.048 0.000 40.94 C(4) 7.714e-01 CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62 (CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23 - HCO3- 5.461e-04 5.295e-04 -3.263 -3.276 -0.013 24.38 - CO3-2 8.718e-11 7.710e-11 -10.060 -10.113 -0.053 -6.80 -H(0) 8.159e-15 - H2 4.079e-15 4.080e-15 -14.389 -14.389 0.000 28.52 + HCO3- 5.462e-04 5.296e-04 -3.263 -3.276 -0.013 24.24 + CO3-2 8.739e-11 7.727e-11 -10.059 -10.112 -0.053 -7.66 +H(0) 1.857e-14 + H2 9.286e-15 9.287e-15 -14.032 -14.032 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.345 -44.345 0.000 33.58 + O2 0.000e+00 0.000e+00 -45.060 -45.060 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 97 atm) - CH4(g) -25.42 -28.48 -3.06 CH4 + CH4(g) -23.99 -27.05 -3.06 CH4 CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 - H2(g) -11.25 -14.39 -3.14 H2 + H2(g) -10.89 -14.03 -3.14 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 - O2(g) -41.18 -44.35 -3.16 O2 + O2(g) -41.90 -45.06 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8846,53 +8842,53 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 ----------------------------Description of solution---------------------------- pH = 3.253 Charge balance - pe = 2.035 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 408 + pe = 1.941 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 386 Density (g/cm³) = 0.96910 Volume (L) = 1.06867 - Viscosity (mPa s) = 0.28494 + Viscosity (mPa s) = 0.28479 Activity of water = 0.986 - Ionic strength (mol/kgw) = 5.754e-04 + Ionic strength (mol/kgw) = 5.755e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 8.512e-01 Temperature (°C) = 100.00 Pressure (atm) = 112.79 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.108184e+02 - Total O = 5.710869e+01 + Total O = 5.710870e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.754e-04 5.580e-04 -3.240 -3.253 -0.013 0.00 + H+ 5.755e-04 5.581e-04 -3.240 -3.253 -0.013 0.00 OH- 1.155e-09 1.119e-09 -8.937 -8.951 -0.014 -6.40 H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70 -C(-4) 1.028e-27 - CH4 1.028e-27 1.028e-27 -26.988 -26.988 0.000 40.93 +C(-4) 5.827e-27 + CH4 5.827e-27 5.827e-27 -26.235 -26.235 0.000 40.93 C(4) 8.512e-01 CO2 7.471e-01 7.471e-01 -0.127 -0.127 0.000 38.57 (CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15 - HCO3- 5.754e-04 5.575e-04 -3.240 -3.254 -0.014 24.43 - CO3-2 8.877e-11 7.826e-11 -10.052 -10.106 -0.055 -6.59 -H(0) 1.862e-14 - H2 9.308e-15 9.309e-15 -14.031 -14.031 0.000 28.52 + HCO3- 5.755e-04 5.576e-04 -3.240 -3.254 -0.014 24.33 + CO3-2 8.902e-11 7.849e-11 -10.050 -10.105 -0.055 -7.47 +H(0) 2.872e-14 + H2 1.436e-14 1.436e-14 -13.843 -13.843 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.075 -45.075 0.000 33.54 + O2 0.000e+00 0.000e+00 -45.451 -45.451 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 113 atm) - CH4(g) -23.92 -26.99 -3.07 CH4 + CH4(g) -23.17 -26.23 -3.07 CH4 CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 - H2(g) -10.89 -14.03 -3.15 H2 + H2(g) -10.70 -13.84 -3.15 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 - O2(g) -41.91 -45.07 -3.17 O2 + O2(g) -42.28 -45.45 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8941,21 +8937,21 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 2.091 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 424 + pe = 1.889 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 400 Density (g/cm³) = 0.97021 Volume (L) = 1.07015 - Viscosity (mPa s) = 0.28535 + Viscosity (mPa s) = 0.28519 Activity of water = 0.985 - Ionic strength (mol/kgw) = 5.996e-04 + Ionic strength (mol/kgw) = 5.997e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 9.180e-01 Temperature (°C) = 100.00 Pressure (atm) = 127.46 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 24 Total H = 1.107856e+02 Total O = 5.722497e+01 @@ -8964,30 +8960,30 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.996e-04 5.812e-04 -3.222 -3.236 -0.014 0.00 - OH- 1.123e-09 1.087e-09 -8.950 -8.964 -0.014 -6.46 + H+ 5.997e-04 5.813e-04 -3.222 -3.236 -0.014 0.00 + OH- 1.122e-09 1.086e-09 -8.950 -8.964 -0.014 -6.46 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 -C(-4) 5.296e-28 - CH4 5.296e-28 5.297e-28 -27.276 -27.276 0.000 40.91 +C(-4) 2.189e-26 + CH4 2.189e-26 2.190e-26 -25.660 -25.660 0.000 40.91 C(4) 9.180e-01 CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53 (CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07 - HCO3- 5.996e-04 5.807e-04 -3.222 -3.236 -0.014 24.48 - CO3-2 9.025e-11 7.938e-11 -10.045 -10.100 -0.056 -6.38 -H(0) 1.536e-14 - H2 7.682e-15 7.683e-15 -14.115 -14.114 0.000 28.51 + HCO3- 5.997e-04 5.807e-04 -3.222 -3.236 -0.014 24.41 + CO3-2 9.057e-11 7.966e-11 -10.043 -10.099 -0.056 -7.29 +H(0) 3.896e-14 + H2 1.948e-14 1.948e-14 -13.710 -13.710 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.920 -44.920 0.000 33.49 + O2 0.000e+00 0.000e+00 -45.728 -45.728 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 127 atm) - CH4(g) -24.20 -27.28 -3.08 CH4 + CH4(g) -22.58 -25.66 -3.08 CH4 CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 - H2(g) -10.96 -14.11 -3.15 H2 + H2(g) -10.56 -13.71 -3.15 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 - O2(g) -41.75 -44.92 -3.17 O2 + O2(g) -42.55 -45.73 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9036,21 +9032,21 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 ----------------------------Description of solution---------------------------- pH = 3.221 Charge balance - pe = 2.134 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 438 + pe = 1.824 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 413 Density (g/cm³) = 0.97124 Volume (L) = 1.07126 - Viscosity (mPa s) = 0.28575 + Viscosity (mPa s) = 0.28558 Activity of water = 0.985 - Ionic strength (mol/kgw) = 6.204e-04 + Ionic strength (mol/kgw) = 6.205e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 9.752e-01 Temperature (°C) = 100.00 Pressure (atm) = 141.77 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 24 Total H = 1.107494e+02 Total O = 5.732053e+01 @@ -9059,30 +9055,30 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.204e-04 6.011e-04 -3.207 -3.221 -0.014 0.00 + H+ 6.205e-04 6.012e-04 -3.207 -3.221 -0.014 0.00 OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51 H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 -C(-4) 3.275e-28 - CH4 3.275e-28 3.275e-28 -27.485 -27.485 0.000 40.89 +C(-4) 9.904e-26 + CH4 9.904e-26 9.905e-26 -25.004 -25.004 0.000 40.89 C(4) 9.752e-01 CO2 8.428e-01 8.429e-01 -0.074 -0.074 0.000 38.49 (CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99 - HCO3- 6.204e-04 6.006e-04 -3.207 -3.221 -0.014 24.53 - CO3-2 9.168e-11 8.048e-11 -10.038 -10.094 -0.057 -6.19 -H(0) 1.332e-14 - H2 6.661e-15 6.662e-15 -14.176 -14.176 0.000 28.50 + HCO3- 6.205e-04 6.006e-04 -3.207 -3.221 -0.014 24.49 + CO3-2 9.206e-11 8.081e-11 -10.036 -10.093 -0.057 -7.11 +H(0) 5.556e-14 + H2 2.778e-14 2.778e-14 -13.556 -13.556 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.807 -44.807 0.000 33.45 + O2 0.000e+00 0.000e+00 -46.048 -46.048 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 142 atm) - CH4(g) -24.40 -27.48 -3.09 CH4 + CH4(g) -21.92 -25.00 -3.09 CH4 CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 - H2(g) -11.02 -14.18 -3.16 H2 + H2(g) -10.40 -13.56 -3.16 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 - O2(g) -41.63 -44.81 -3.18 O2 + O2(g) -42.87 -46.05 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9131,19 +9127,19 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 ----------------------------Description of solution---------------------------- pH = 3.208 Charge balance - pe = 1.940 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 451 + pe = 1.845 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 423 Density (g/cm³) = 0.97222 Volume (L) = 1.07208 - Viscosity (mPa s) = 0.28615 + Viscosity (mPa s) = 0.28597 Activity of water = 0.984 - Ionic strength (mol/kgw) = 6.391e-04 + Ionic strength (mol/kgw) = 6.392e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.026e+00 Temperature (°C) = 100.00 Pressure (atm) = 156.12 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107098e+02 @@ -9154,30 +9150,30 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.391e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 + H+ 6.392e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57 H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 -C(-4) 1.514e-26 - CH4 1.514e-26 1.514e-26 -25.820 -25.820 0.000 40.88 +C(-4) 8.725e-26 + CH4 8.725e-26 8.726e-26 -25.059 -25.059 0.000 40.88 C(4) 1.026e+00 CO2 8.812e-01 8.812e-01 -0.055 -0.055 0.000 38.46 (CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91 - HCO3- 6.391e-04 6.184e-04 -3.194 -3.209 -0.014 24.58 - CO3-2 9.310e-11 8.159e-11 -10.031 -10.088 -0.057 -5.99 -H(0) 3.404e-14 - H2 1.702e-14 1.702e-14 -13.769 -13.769 0.000 28.50 + HCO3- 6.392e-04 6.184e-04 -3.194 -3.209 -0.014 24.57 + CO3-2 9.355e-11 8.197e-11 -10.029 -10.086 -0.057 -6.94 +H(0) 5.275e-14 + H2 2.637e-14 2.638e-14 -13.579 -13.579 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.634 -45.634 0.000 33.40 + O2 0.000e+00 0.000e+00 -46.014 -46.014 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 156 atm) - CH4(g) -22.73 -25.82 -3.09 CH4 + CH4(g) -21.96 -25.06 -3.09 CH4 CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 - H2(g) -10.61 -13.77 -3.16 H2 + H2(g) -10.42 -13.58 -3.16 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 - O2(g) -42.45 -45.63 -3.19 O2 + O2(g) -42.83 -46.01 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9226,15 +9222,15 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 ----------------------------Description of solution---------------------------- pH = 3.197 Charge balance - pe = 1.967 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 462 + pe = 1.796 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 434 Density (g/cm³) = 0.97320 Volume (L) = 1.07268 - Viscosity (mPa s) = 0.28656 + Viscosity (mPa s) = 0.28637 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.566e-04 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.072e+00 Temperature (°C) = 100.00 Pressure (atm) = 170.91 @@ -9252,27 +9248,27 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00 OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 -C(-4) 1.176e-26 - CH4 1.176e-26 1.176e-26 -25.930 -25.930 0.000 40.86 +C(-4) 2.742e-25 + CH4 2.742e-25 2.743e-25 -24.562 -24.562 0.000 40.86 C(4) 1.072e+00 CO2 9.159e-01 9.160e-01 -0.038 -0.038 0.000 38.42 (CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83 - HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.63 - CO3-2 9.456e-11 8.273e-11 -10.024 -10.082 -0.058 -5.79 -H(0) 3.136e-14 - H2 1.568e-14 1.568e-14 -13.805 -13.805 0.000 28.49 + HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.65 + CO3-2 9.508e-11 8.318e-11 -10.022 -10.080 -0.058 -6.76 +H(0) 6.891e-14 + H2 3.446e-14 3.446e-14 -13.463 -13.463 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.574 -45.574 0.000 33.36 + O2 0.000e+00 0.000e+00 -46.258 -46.258 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 171 atm) - CH4(g) -22.83 -25.93 -3.10 CH4 + CH4(g) -21.46 -24.56 -3.10 CH4 CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 - H2(g) -10.64 -13.80 -3.17 H2 + H2(g) -10.29 -13.46 -3.17 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 - O2(g) -42.38 -45.57 -3.20 O2 + O2(g) -43.06 -46.26 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9321,21 +9317,21 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 ----------------------------Description of solution---------------------------- pH = 3.186 Charge balance - pe = 1.927 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 474 + pe = 1.849 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 443 Density (g/cm³) = 0.97420 Volume (L) = 1.07311 - Viscosity (mPa s) = 0.28699 + Viscosity (mPa s) = 0.28679 Activity of water = 0.982 - Ionic strength (mol/kgw) = 6.735e-04 + Ionic strength (mol/kgw) = 6.734e-04 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.116e+00 Temperature (°C) = 100.00 Pressure (atm) = 186.59 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 28 Total H = 1.106214e+02 Total O = 5.753479e+01 @@ -9344,30 +9340,30 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.735e-04 6.518e-04 -3.172 -3.186 -0.014 0.00 + H+ 6.734e-04 6.517e-04 -3.172 -3.186 -0.014 0.00 OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 -C(-4) 3.048e-26 - CH4 3.048e-26 3.049e-26 -25.516 -25.516 0.000 40.84 +C(-4) 1.283e-25 + CH4 1.283e-25 1.283e-25 -24.892 -24.892 0.000 40.84 C(4) 1.116e+00 CO2 9.484e-01 9.485e-01 -0.023 -0.023 0.000 38.38 (CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75 - HCO3- 6.735e-04 6.511e-04 -3.172 -3.186 -0.015 24.69 - CO3-2 9.609e-11 8.395e-11 -10.017 -10.076 -0.059 -5.58 -H(0) 3.906e-14 - H2 1.953e-14 1.953e-14 -13.709 -13.709 0.000 28.48 + HCO3- 6.734e-04 6.511e-04 -3.172 -3.186 -0.015 24.73 + CO3-2 9.670e-11 8.448e-11 -10.015 -10.073 -0.059 -6.58 +H(0) 5.594e-14 + H2 2.797e-14 2.798e-14 -13.553 -13.553 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.777 -45.777 0.000 33.31 + O2 0.000e+00 0.000e+00 -46.089 -46.089 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 187 atm) - CH4(g) -22.40 -25.52 -3.11 CH4 + CH4(g) -21.78 -24.89 -3.11 CH4 CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 - H2(g) -10.53 -13.71 -3.18 H2 + H2(g) -10.38 -13.55 -3.18 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 - O2(g) -42.57 -45.78 -3.20 O2 + O2(g) -42.89 -46.09 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9416,19 +9412,19 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 ----------------------------Description of solution---------------------------- pH = 3.175 Charge balance - pe = 2.045 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 485 + pe = 1.832 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 453 Density (g/cm³) = 0.97525 Volume (L) = 1.07339 - Viscosity (mPa s) = 0.28746 + Viscosity (mPa s) = 0.28725 Activity of water = 0.982 - Ionic strength (mol/kgw) = 6.905e-04 + Ionic strength (mol/kgw) = 6.903e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.158e+00 Temperature (°C) = 100.00 Pressure (atm) = 203.65 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105729e+02 @@ -9439,30 +9435,30 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.905e-04 6.680e-04 -3.161 -3.175 -0.014 0.00 - OH- 1.040e-09 1.004e-09 -8.983 -8.998 -0.015 -6.75 + H+ 6.903e-04 6.678e-04 -3.161 -3.175 -0.014 0.00 + OH- 1.040e-09 1.005e-09 -8.983 -8.998 -0.015 -6.75 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 -C(-4) 4.229e-27 - CH4 4.229e-27 4.230e-27 -26.374 -26.374 0.000 40.82 +C(-4) 2.155e-25 + CH4 2.155e-25 2.156e-25 -24.666 -24.666 0.000 40.82 C(4) 1.158e+00 CO2 9.797e-01 9.798e-01 -0.009 -0.009 0.000 38.33 (CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66 - HCO3- 6.905e-04 6.673e-04 -3.161 -3.176 -0.015 24.74 - CO3-2 9.776e-11 8.528e-11 -10.010 -10.069 -0.059 -5.36 -H(0) 2.340e-14 - H2 1.170e-14 1.170e-14 -13.932 -13.932 0.000 28.48 + HCO3- 6.903e-04 6.671e-04 -3.161 -3.176 -0.015 24.82 + CO3-2 9.847e-11 8.590e-11 -10.007 -10.066 -0.059 -6.38 +H(0) 6.252e-14 + H2 3.126e-14 3.126e-14 -13.505 -13.505 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.345 -45.345 0.000 33.26 + O2 0.000e+00 0.000e+00 -46.199 -46.199 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 204 atm) - CH4(g) -23.25 -26.37 -3.12 CH4 + CH4(g) -21.54 -24.67 -3.12 CH4 CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 - H2(g) -10.75 -13.93 -3.18 H2 + H2(g) -10.32 -13.50 -3.18 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 - O2(g) -42.13 -45.35 -3.21 O2 + O2(g) -42.99 -46.20 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9511,21 +9507,21 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 ----------------------------Description of solution---------------------------- pH = 3.165 Charge balance - pe = 9.644 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 496 + pe = 1.850 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 463 Density (g/cm³) = 0.97639 Volume (L) = 1.07355 - Viscosity (mPa s) = 0.28797 + Viscosity (mPa s) = 0.28776 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.080e-04 + Ionic strength (mol/kgw) = 7.077e-04 Mass of water (kg) = 9.956e-01 - Total alkalinity (eq/kg) = 1.213e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.201e+00 Temperature (°C) = 100.00 Pressure (atm) = 222.60 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 + Iterations = 30 Total H = 1.105220e+02 Total O = 5.765197e+01 @@ -9534,30 +9530,30 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.080e-04 6.847e-04 -3.150 -3.165 -0.015 0.00 - OH- 1.031e-09 9.951e-10 -8.987 -9.002 -0.015 -6.83 + H+ 7.077e-04 6.844e-04 -3.150 -3.165 -0.015 0.00 + OH- 1.031e-09 9.955e-10 -8.987 -9.002 -0.015 -6.83 H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.076 -87.076 0.000 40.80 +C(-4) 1.890e-25 + CH4 1.890e-25 1.890e-25 -24.724 -24.724 0.000 40.80 C(4) 1.201e+00 CO2 1.011e+00 1.011e+00 0.005 0.005 0.000 38.28 (CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56 - HCO3- 7.080e-04 6.840e-04 -3.150 -3.165 -0.015 24.81 - CO3-2 9.961e-11 8.677e-11 -10.002 -10.062 -0.060 -5.12 -H(0) 1.532e-29 - H2 7.659e-30 7.661e-30 -29.116 -29.116 0.000 28.47 -O(0) 2.037e-15 - O2 1.019e-15 1.019e-15 -14.992 -14.992 0.000 33.21 + HCO3- 7.077e-04 6.837e-04 -3.150 -3.165 -0.015 24.92 + CO3-2 1.004e-10 8.750e-11 -9.998 -10.058 -0.060 -6.16 +H(0) 5.932e-14 + H2 2.966e-14 2.967e-14 -13.528 -13.528 0.000 28.47 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.168 -46.168 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 223 atm) - CH4(g) -83.94 -87.08 -3.13 CH4 + CH4(g) -21.59 -24.72 -3.13 CH4 CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 - H2(g) -25.93 -29.12 -3.19 H2 + H2(g) -10.34 -13.53 -3.19 H2 H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 - O2(g) -11.77 -14.99 -3.22 O2 + O2(g) -42.95 -46.17 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9605,22 +9601,22 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 ----------------------------Description of solution---------------------------- - pH = 3.153 Charge balance - pe = 2.372 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 508 + pH = 3.154 Charge balance + pe = 1.840 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 474 Density (g/cm³) = 0.97763 Volume (L) = 1.07359 - Viscosity (mPa s) = 0.28856 + Viscosity (mPa s) = 0.28833 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.266e-04 + Ionic strength (mol/kgw) = 7.261e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.214e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.244e+00 Temperature (°C) = 100.00 Pressure (atm) = 244.02 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 37 Total H = 1.104690e+02 Total O = 5.770992e+01 @@ -9629,30 +9625,30 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.266e-04 7.024e-04 -3.139 -3.153 -0.015 0.00 - OH- 1.023e-09 9.872e-10 -8.990 -9.006 -0.015 -6.91 + H+ 7.261e-04 7.020e-04 -3.139 -3.154 -0.015 0.00 + OH- 1.024e-09 9.879e-10 -8.990 -9.005 -0.015 -6.91 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 -C(-4) 1.564e-29 - CH4 1.564e-29 1.564e-29 -28.806 -28.806 0.000 40.78 +C(-4) 2.769e-25 + CH4 2.769e-25 2.769e-25 -24.558 -24.558 0.000 40.78 C(4) 1.244e+00 CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23 (CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46 - HCO3- 7.266e-04 7.016e-04 -3.139 -3.154 -0.015 24.88 - CO3-2 1.017e-10 8.846e-11 -9.993 -10.053 -0.061 -4.84 -H(0) 5.542e-15 - H2 2.771e-15 2.771e-15 -14.557 -14.557 0.000 28.46 + HCO3- 7.261e-04 7.012e-04 -3.139 -3.154 -0.015 25.03 + CO3-2 1.027e-10 8.933e-11 -9.988 -10.049 -0.061 -5.92 +H(0) 6.392e-14 + H2 3.196e-14 3.197e-14 -13.495 -13.495 0.000 28.46 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.125 -44.125 0.000 33.15 + O2 0.000e+00 0.000e+00 -46.249 -46.249 0.000 33.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 244 atm) - CH4(g) -25.66 -28.81 -3.14 CH4 + CH4(g) -21.41 -24.56 -3.14 CH4 CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 - H2(g) -11.36 -14.56 -3.20 H2 + H2(g) -10.30 -13.50 -3.20 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 - O2(g) -40.90 -44.13 -3.23 O2 + O2(g) -43.02 -46.25 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9701,21 +9697,21 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance - pe = 10.120 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 521 - Density (g/cm³) = 0.97903 + pe = 1.755 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 485 + Density (g/cm³) = 0.97902 Volume (L) = 1.07352 - Viscosity (mPa s) = 0.28922 + Viscosity (mPa s) = 0.28899 Activity of water = 0.980 - Ionic strength (mol/kgw) = 7.466e-04 + Ionic strength (mol/kgw) = 7.459e-04 Mass of water (kg) = 9.946e-01 - Total alkalinity (eq/kg) = 1.214e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.288e+00 Temperature (°C) = 100.00 Pressure (atm) = 268.56 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 43 Total H = 1.104146e+02 Total O = 5.776968e+01 @@ -9724,30 +9720,30 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.466e-04 7.215e-04 -3.127 -3.142 -0.015 0.00 - OH- 1.017e-09 9.809e-10 -8.993 -9.008 -0.016 -7.00 + H+ 7.459e-04 7.209e-04 -3.127 -3.142 -0.015 0.00 + OH- 1.018e-09 9.817e-10 -8.992 -9.008 -0.016 -7.00 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.702 -90.702 0.000 40.75 +C(-4) 1.641e-24 + CH4 1.641e-24 1.641e-24 -23.785 -23.785 0.000 40.75 C(4) 1.288e+00 CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17 (CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33 - HCO3- 7.466e-04 7.207e-04 -3.127 -3.142 -0.015 24.95 - CO3-2 1.041e-10 9.041e-11 -9.983 -10.044 -0.061 -4.53 -H(0) 1.819e-30 - H2 9.095e-31 9.097e-31 -30.041 -30.041 0.000 28.45 -O(0) 1.332e-13 - O2 6.659e-14 6.660e-14 -13.177 -13.177 0.000 33.08 + HCO3- 7.459e-04 7.201e-04 -3.127 -3.143 -0.015 25.15 + CO3-2 1.053e-10 9.145e-11 -9.978 -10.039 -0.061 -5.65 +H(0) 9.751e-14 + H2 4.875e-14 4.876e-14 -13.312 -13.312 0.000 28.45 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.635 -46.635 0.000 33.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 269 atm) - CH4(g) -87.54 -90.70 -3.16 CH4 + CH4(g) -20.63 -23.78 -3.16 CH4 CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 - H2(g) -26.83 -30.04 -3.21 H2 + H2(g) -10.10 -13.31 -3.21 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 - O2(g) -9.94 -13.18 -3.24 O2 + O2(g) -43.39 -46.63 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9795,20 +9791,20 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 ----------------------------Description of solution---------------------------- - pH = 3.129 Charge balance - pe = 10.141 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 535 + pH = 3.130 Charge balance + pe = 1.795 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 497 Density (g/cm³) = 0.98059 Volume (L) = 1.07333 - Viscosity (mPa s) = 0.28999 + Viscosity (mPa s) = 0.28974 Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.685e-04 + Ionic strength (mol/kgw) = 7.676e-04 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.334e+00 Temperature (°C) = 100.00 Pressure (atm) = 296.94 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 63 Total H = 1.103592e+02 @@ -9819,30 +9815,30 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.685e-04 7.424e-04 -3.114 -3.129 -0.015 0.00 - OH- 1.012e-09 9.761e-10 -8.995 -9.010 -0.016 -7.10 + H+ 7.676e-04 7.415e-04 -3.115 -3.130 -0.015 0.00 + OH- 1.013e-09 9.773e-10 -8.994 -9.010 -0.016 -7.10 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.769 -90.769 0.000 40.72 +C(-4) 9.754e-25 + CH4 9.754e-25 9.756e-25 -24.011 -24.011 0.000 40.72 C(4) 1.334e+00 CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10 (CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19 - HCO3- 7.685e-04 7.416e-04 -3.114 -3.130 -0.016 25.04 - CO3-2 1.069e-10 9.267e-11 -9.971 -10.033 -0.062 -4.18 -H(0) 1.707e-30 - H2 8.536e-31 8.537e-31 -30.069 -30.069 0.000 28.44 -O(0) 1.439e-13 - O2 7.193e-14 7.194e-14 -13.143 -13.143 0.000 33.00 + HCO3- 7.676e-04 7.407e-04 -3.115 -3.130 -0.015 25.29 + CO3-2 1.084e-10 9.394e-11 -9.965 -10.027 -0.062 -5.34 +H(0) 8.350e-14 + H2 4.175e-14 4.176e-14 -13.379 -13.379 0.000 28.44 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.522 -46.522 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 297 atm) - CH4(g) -87.59 -90.77 -3.18 CH4 + CH4(g) -20.84 -24.01 -3.18 CH4 CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 - H2(g) -26.85 -30.07 -3.22 H2 + H2(g) -10.16 -13.38 -3.22 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 - O2(g) -9.89 -13.14 -3.25 O2 + O2(g) -43.27 -46.52 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9890,22 +9886,22 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 ----------------------------Description of solution---------------------------- - pH = 3.116 Charge balance - pe = 10.147 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 550 + pH = 3.117 Charge balance + pe = 1.787 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 511 Density (g/cm³) = 0.98238 Volume (L) = 1.07300 - Viscosity (mPa s) = 0.29088 + Viscosity (mPa s) = 0.29062 Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.929e-04 + Ionic strength (mol/kgw) = 7.916e-04 Mass of water (kg) = 9.936e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 100.00 Pressure (atm) = 329.97 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 69 + Iterations = 70 Total H = 1.103035e+02 Total O = 5.790005e+01 @@ -9914,30 +9910,30 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.929e-04 7.657e-04 -3.101 -3.116 -0.015 0.00 - OH- 1.010e-09 9.733e-10 -8.996 -9.012 -0.016 -7.21 + H+ 7.916e-04 7.644e-04 -3.101 -3.117 -0.015 0.00 + OH- 1.011e-09 9.749e-10 -8.995 -9.011 -0.016 -7.21 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.720 -90.720 0.000 40.69 +C(-4) 1.444e-24 + CH4 1.444e-24 1.444e-24 -23.840 -23.840 0.000 40.69 C(4) 1.383e+00 CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02 (CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03 - HCO3- 7.929e-04 7.648e-04 -3.101 -3.116 -0.016 25.15 - CO3-2 1.102e-10 9.534e-11 -9.958 -10.021 -0.063 -3.79 -H(0) 1.708e-30 - H2 8.538e-31 8.540e-31 -30.069 -30.069 0.000 28.43 -O(0) 1.357e-13 - O2 6.785e-14 6.786e-14 -13.168 -13.168 0.000 32.91 + HCO3- 7.916e-04 7.635e-04 -3.101 -3.117 -0.016 25.46 + CO3-2 1.120e-10 9.689e-11 -9.951 -10.014 -0.063 -4.98 +H(0) 8.958e-14 + H2 4.479e-14 4.480e-14 -13.349 -13.349 0.000 28.43 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.608 -46.608 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 330 atm) - CH4(g) -87.53 -90.72 -3.19 CH4 + CH4(g) -20.65 -23.84 -3.19 CH4 CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 - H2(g) -26.84 -30.07 -3.23 H2 + H2(g) -10.12 -13.35 -3.23 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 - O2(g) -9.90 -13.17 -3.27 O2 + O2(g) -43.34 -46.61 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9985,22 +9981,22 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 ----------------------------Description of solution---------------------------- - pH = 3.101 Charge balance - pe = 10.166 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 567 + pH = 3.102 Charge balance + pe = 1.799 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 526 Density (g/cm³) = 0.98441 Volume (L) = 1.07253 - Viscosity (mPa s) = 0.29192 + Viscosity (mPa s) = 0.29164 Activity of water = 0.978 - Ionic strength (mol/kgw) = 8.203e-04 + Ionic strength (mol/kgw) = 8.184e-04 Mass of water (kg) = 9.931e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.434e+00 Temperature (°C) = 100.00 Pressure (atm) = 368.63 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 76 + Iterations = 77 Total H = 1.102484e+02 Total O = 5.797304e+01 @@ -10009,30 +10005,30 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.203e-04 7.917e-04 -3.086 -3.101 -0.015 0.00 - OH- 1.010e-09 9.727e-10 -8.996 -9.012 -0.016 -7.34 + H+ 8.184e-04 7.899e-04 -3.087 -3.102 -0.015 0.00 + OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.34 H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.756 -90.756 0.000 40.65 +C(-4) 1.481e-24 + CH4 1.481e-24 1.481e-24 -23.830 -23.830 0.000 40.65 C(4) 1.434e+00 CO2 1.177e+00 1.177e+00 0.071 0.071 0.000 37.92 (CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85 - HCO3- 8.203e-04 7.908e-04 -3.086 -3.102 -0.016 25.26 - CO3-2 1.140e-10 9.848e-11 -9.943 -10.007 -0.064 -3.33 -H(0) 1.620e-30 - H2 8.102e-31 8.104e-31 -30.091 -30.091 0.000 28.41 -O(0) 1.409e-13 - O2 7.044e-14 7.045e-14 -13.152 -13.152 0.000 32.81 + HCO3- 8.184e-04 7.890e-04 -3.087 -3.103 -0.016 25.64 + CO3-2 1.163e-10 1.004e-10 -9.935 -9.998 -0.064 -4.58 +H(0) 8.736e-14 + H2 4.368e-14 4.369e-14 -13.360 -13.360 0.000 28.41 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.615 -46.615 0.000 32.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 369 atm) - CH4(g) -87.54 -90.76 -3.22 CH4 + CH4(g) -20.61 -23.83 -3.22 CH4 CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 - H2(g) -26.84 -30.09 -3.25 H2 + H2(g) -10.11 -13.36 -3.25 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 - O2(g) -9.87 -13.15 -3.29 O2 + O2(g) -43.33 -46.62 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10080,22 +10076,22 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 ----------------------------Description of solution---------------------------- - pH = 3.086 Charge balance - pe = 10.175 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 586 + pH = 3.087 Charge balance + pe = 1.822 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 544 Density (g/cm³) = 0.98675 Volume (L) = 1.07187 - Viscosity (mPa s) = 0.29313 + Viscosity (mPa s) = 0.29284 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.513e-04 + Ionic strength (mol/kgw) = 8.487e-04 Mass of water (kg) = 9.926e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.489e+00 Temperature (°C) = 100.00 Pressure (atm) = 414.00 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 84 + Iterations = 85 Total H = 1.101946e+02 Total O = 5.805267e+01 @@ -10104,30 +10100,30 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.513e-04 8.212e-04 -3.070 -3.086 -0.016 0.00 - OH- 1.013e-09 9.751e-10 -8.994 -9.011 -0.016 -7.50 + H+ 8.487e-04 8.187e-04 -3.071 -3.087 -0.016 0.00 + OH- 1.016e-09 9.781e-10 -8.993 -9.010 -0.016 -7.50 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.714 -90.714 0.000 40.60 +C(-4) 1.248e-24 + CH4 1.248e-24 1.248e-24 -23.904 -23.904 0.000 40.60 C(4) 1.489e+00 CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82 (CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64 - HCO3- 8.513e-04 8.202e-04 -3.070 -3.086 -0.016 25.40 - CO3-2 1.186e-10 1.022e-10 -9.926 -9.991 -0.065 -2.81 -H(0) 1.603e-30 - H2 8.014e-31 8.015e-31 -30.096 -30.096 0.000 28.40 -O(0) 1.331e-13 - O2 6.656e-14 6.658e-14 -13.177 -13.177 0.000 32.69 + HCO3- 8.487e-04 8.177e-04 -3.071 -3.087 -0.016 25.85 + CO3-2 1.214e-10 1.047e-10 -9.916 -9.980 -0.065 -4.12 +H(0) 8.078e-14 + H2 4.039e-14 4.040e-14 -13.394 -13.394 0.000 28.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.582 -46.582 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 414 atm) - CH4(g) -87.47 -90.71 -3.24 CH4 + CH4(g) -20.66 -23.90 -3.24 CH4 CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 - H2(g) -26.83 -30.10 -3.27 H2 + H2(g) -10.13 -13.39 -3.27 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 - O2(g) -9.87 -13.18 -3.31 O2 + O2(g) -43.28 -46.58 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10175,22 +10171,22 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 ----------------------------Description of solution---------------------------- - pH = 3.068 Charge balance - pe = 10.188 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 607 - Density (g/cm³) = 0.98943 + pH = 3.070 Charge balance + pe = 1.820 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 563 + Density (g/cm³) = 0.98942 Volume (L) = 1.07102 - Viscosity (mPa s) = 0.29456 + Viscosity (mPa s) = 0.29424 Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.866e-04 + Ionic strength (mol/kgw) = 8.829e-04 Mass of water (kg) = 9.922e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.546e+00 Temperature (°C) = 100.00 Pressure (atm) = 467.40 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 93 + Iterations = 95 Total H = 1.101431e+02 Total O = 5.813993e+01 @@ -10199,30 +10195,30 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.866e-04 8.548e-04 -3.052 -3.068 -0.016 0.00 - OH- 1.020e-09 9.812e-10 -8.992 -9.008 -0.017 -7.67 + H+ 8.829e-04 8.513e-04 -3.054 -3.070 -0.016 0.00 + OH- 1.024e-09 9.852e-10 -8.990 -9.006 -0.017 -7.67 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.699 -90.699 0.000 40.55 +C(-4) 1.728e-24 + CH4 1.728e-24 1.728e-24 -23.762 -23.762 0.000 40.55 C(4) 1.546e+00 CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70 (CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40 - HCO3- 8.866e-04 8.537e-04 -3.052 -3.069 -0.016 25.55 - CO3-2 1.240e-10 1.066e-10 -9.906 -9.972 -0.066 -2.21 -H(0) 1.552e-30 - H2 7.762e-31 7.763e-31 -30.110 -30.110 0.000 28.38 -O(0) 1.294e-13 - O2 6.471e-14 6.472e-14 -13.189 -13.189 0.000 32.56 + HCO3- 8.829e-04 8.503e-04 -3.054 -3.070 -0.016 26.09 + CO3-2 1.277e-10 1.098e-10 -9.894 -9.959 -0.066 -3.59 +H(0) 8.416e-14 + H2 4.208e-14 4.209e-14 -13.376 -13.376 0.000 28.38 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.657 -46.657 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 467 atm) - CH4(g) -87.43 -90.70 -3.27 CH4 + CH4(g) -20.49 -23.76 -3.27 CH4 CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465 - H2(g) -26.82 -30.11 -3.29 H2 + H2(g) -10.09 -13.38 -3.29 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 - O2(g) -9.86 -13.19 -3.33 O2 + O2(g) -43.33 -46.66 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10277,54 +10273,54 @@ H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 ----------------------------Description of solution---------------------------- - pH = 3.049 Charge balance - pe = 11.402 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 631 - Density (g/cm³) = 0.99251 + pH = 3.051 Charge balance + pe = 1.790 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 586 + Density (g/cm³) = 0.99250 Volume (L) = 1.06991 - Viscosity (mPa s) = 0.29623 + Viscosity (mPa s) = 0.29588 Activity of water = 0.975 - Ionic strength (mol/kgw) = 9.272e-04 + Ionic strength (mol/kgw) = 9.220e-04 Mass of water (kg) = 9.917e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.607e+00 Temperature (°C) = 100.00 Pressure (atm) = 530.35 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 41 (142 overall) + Iterations = 38 (139 overall) Total H = 1.100951e+02 - Total O = 5.823577e+01 + Total O = 5.823576e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.272e-04 8.934e-04 -3.033 -3.049 -0.016 0.00 - OH- 1.032e-09 9.921e-10 -8.986 -9.003 -0.017 -7.86 + H+ 9.220e-04 8.885e-04 -3.035 -3.051 -0.016 0.00 + OH- 1.037e-09 9.976e-10 -8.984 -9.001 -0.017 -7.86 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.276 -100.276 0.000 40.49 +C(-4) 4.003e-24 + CH4 4.003e-24 4.004e-24 -23.398 -23.397 0.000 40.49 C(4) 1.607e+00 CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56 (CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12 - HCO3- 9.272e-04 8.922e-04 -3.033 -3.050 -0.017 25.73 - CO3-2 1.305e-10 1.119e-10 -9.884 -9.951 -0.067 -1.54 -H(0) 5.978e-33 - H2 2.989e-33 2.990e-33 -32.524 -32.524 0.000 28.35 -O(0) 7.833e-09 - O2 3.916e-09 3.917e-09 -8.407 -8.407 0.000 32.41 + HCO3- 9.220e-04 8.873e-04 -3.035 -3.052 -0.017 26.36 + CO3-2 1.353e-10 1.160e-10 -9.869 -9.935 -0.067 -2.99 +H(0) 9.914e-14 + H2 4.957e-14 4.958e-14 -13.305 -13.305 0.000 28.35 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.846 -46.846 0.000 32.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 530 atm) - CH4(g) -96.97 -100.28 -3.31 CH4 + CH4(g) -20.09 -23.40 -3.31 CH4 CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 - H2(g) -29.21 -32.52 -3.31 H2 + H2(g) -9.99 -13.30 -3.31 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 - O2(g) -5.05 -8.41 -3.36 O2 + O2(g) -43.49 -46.85 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10379,54 +10375,54 @@ H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 ----------------------------Description of solution---------------------------- - pH = 3.028 Charge balance - pe = 11.422 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 659 + pH = 3.031 Charge balance + pe = 1.764 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 611 Density (g/cm³) = 0.99605 Volume (L) = 1.06852 - Viscosity (mPa s) = 0.29820 + Viscosity (mPa s) = 0.29782 Activity of water = 0.974 - Ionic strength (mol/kgw) = 9.741e-04 + Ionic strength (mol/kgw) = 9.668e-04 Mass of water (kg) = 9.913e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.672e+00 Temperature (°C) = 100.00 Pressure (atm) = 604.71 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 139 (240 overall) Total H = 1.100517e+02 - Total O = 5.834106e+01 + Total O = 5.834105e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.741e-04 9.379e-04 -3.011 -3.028 -0.016 0.00 - OH- 1.050e-09 1.009e-09 -8.979 -8.996 -0.017 -8.07 + H+ 9.668e-04 9.310e-04 -3.015 -3.031 -0.016 0.00 + OH- 1.058e-09 1.017e-09 -8.975 -8.993 -0.017 -8.07 H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.295 -100.295 0.000 40.42 +C(-4) 8.886e-24 + CH4 8.886e-24 8.888e-24 -23.051 -23.051 0.000 40.42 C(4) 1.672e+00 CO2 1.339e+00 1.339e+00 0.127 0.127 0.000 37.41 (CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81 - HCO3- 9.741e-04 9.366e-04 -3.011 -3.028 -0.017 25.93 - CO3-2 1.383e-10 1.182e-10 -9.859 -9.927 -0.068 -0.77 -H(0) 5.609e-33 - H2 2.804e-33 2.805e-33 -32.552 -32.552 0.000 28.33 -O(0) 7.836e-09 - O2 3.918e-09 3.919e-09 -8.407 -8.407 0.000 32.23 + HCO3- 9.668e-04 9.298e-04 -3.015 -3.032 -0.017 26.67 + CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -2.30 +H(0) 1.147e-13 + H2 5.737e-14 5.738e-14 -13.241 -13.241 0.000 28.33 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.029 -47.029 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 605 atm) - CH4(g) -96.94 -100.29 -3.35 CH4 + CH4(g) -19.70 -23.05 -3.35 CH4 CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 - H2(g) -29.21 -32.55 -3.34 H2 + H2(g) -9.90 -13.24 -3.34 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 - O2(g) -5.02 -8.41 -3.39 O2 + O2(g) -43.64 -47.03 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10481,54 +10477,54 @@ H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 ----------------------------Description of solution---------------------------- - pH = 3.005 Charge balance - pe = 11.444 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 690 + pH = 3.009 Charge balance + pe = 11.341 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 640 Density (g/cm³) = 1.00012 Volume (L) = 1.06679 - Viscosity (mPa s) = 0.30053 + Viscosity (mPa s) = 0.30011 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.029e-03 + Ionic strength (mol/kgw) = 1.018e-03 Mass of water (kg) = 9.910e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.740e+00 Temperature (°C) = 100.00 Pressure (atm) = 692.70 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 65 (166 overall) Total H = 1.100142e+02 - Total O = 5.845662e+01 + Total O = 5.845661e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.029e-03 9.897e-04 -2.988 -3.005 -0.017 0.00 - OH- 1.078e-09 1.035e-09 -8.967 -8.985 -0.018 -8.32 + H+ 1.018e-03 9.800e-04 -2.992 -3.009 -0.017 0.00 + OH- 1.089e-09 1.045e-09 -8.963 -8.981 -0.018 -8.32 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.318 -100.318 0.000 40.34 + CH4 0.000e+00 0.000e+00 -99.529 -99.529 0.000 40.34 C(4) 1.740e+00 CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23 (CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46 - HCO3- 1.029e-03 9.883e-04 -2.988 -3.005 -0.017 26.15 - CO3-2 1.477e-10 1.258e-10 -9.831 -9.900 -0.069 0.10 -H(0) 5.203e-33 - H2 2.602e-33 2.602e-33 -32.585 -32.585 0.000 28.30 -O(0) 7.839e-09 - O2 3.919e-09 3.920e-09 -8.407 -8.407 0.000 32.04 + HCO3- 1.018e-03 9.786e-04 -2.992 -3.009 -0.017 27.02 + CO3-2 1.561e-10 1.331e-10 -9.807 -9.876 -0.069 -1.53 +H(0) 8.197e-33 + H2 4.099e-33 4.100e-33 -32.387 -32.387 0.000 28.30 +O(0) 3.158e-09 + O2 1.579e-09 1.580e-09 -8.802 -8.801 0.000 32.04 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 693 atm) - CH4(g) -96.92 -100.32 -3.40 CH4 + CH4(g) -96.13 -99.53 -3.40 CH4 CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 - H2(g) -29.21 -32.58 -3.38 H2 + H2(g) -29.01 -32.39 -3.38 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 - O2(g) -4.98 -8.41 -3.43 O2 + O2(g) -5.37 -8.80 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10583,54 +10579,54 @@ H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 ----------------------------Description of solution---------------------------- - pH = 2.979 Charge balance - pe = 11.469 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 727 + pH = 2.984 Charge balance + pe = 11.364 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 674 Density (g/cm³) = 1.00480 Volume (L) = 1.06465 - Viscosity (mPa s) = 0.30328 + Viscosity (mPa s) = 0.30281 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.092e-03 + Ionic strength (mol/kgw) = 1.078e-03 Mass of water (kg) = 9.907e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.812e+00 Temperature (°C) = 100.00 Pressure (atm) = 797.06 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 (134 overall) + Iterations = 36 (137 overall) Total H = 1.099840e+02 - Total O = 5.858320e+01 + Total O = 5.858319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.092e-03 1.050e-03 -2.962 -2.979 -0.017 0.00 - OH- 1.118e-09 1.072e-09 -8.952 -8.970 -0.018 -8.59 + H+ 1.078e-03 1.036e-03 -2.967 -2.984 -0.017 0.00 + OH- 1.132e-09 1.086e-09 -8.946 -8.964 -0.018 -8.59 H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.349 -100.348 0.000 40.25 + CH4 0.000e+00 0.000e+00 -99.559 -99.559 0.000 40.25 C(4) 1.812e+00 CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03 (CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06 - HCO3- 1.092e-03 1.049e-03 -2.962 -2.979 -0.018 26.40 - CO3-2 1.589e-10 1.350e-10 -9.799 -9.870 -0.071 1.07 -H(0) 4.763e-33 - H2 2.381e-33 2.382e-33 -32.623 -32.623 0.000 28.27 -O(0) 7.841e-09 - O2 3.920e-09 3.921e-09 -8.407 -8.407 0.000 31.83 + HCO3- 1.078e-03 1.035e-03 -2.967 -2.985 -0.018 27.42 + CO3-2 1.706e-10 1.450e-10 -9.768 -9.839 -0.071 -0.67 +H(0) 7.503e-33 + H2 3.751e-33 3.752e-33 -32.426 -32.426 0.000 28.27 +O(0) 3.159e-09 + O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 797 atm) - CH4(g) -96.89 -100.35 -3.46 CH4 + CH4(g) -96.10 -99.56 -3.46 CH4 CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 - H2(g) -29.20 -32.62 -3.42 H2 + H2(g) -29.01 -32.43 -3.42 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 - O2(g) -4.93 -8.41 -3.47 O2 + O2(g) -5.33 -8.80 -3.47 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10685,54 +10681,54 @@ H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 ----------------------------Description of solution---------------------------- - pH = 2.950 Charge balance - pe = 11.495 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 768 + pH = 2.958 Charge balance + pe = 11.389 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 713 Density (g/cm³) = 1.01017 Volume (L) = 1.06205 - Viscosity (mPa s) = 0.30654 + Viscosity (mPa s) = 0.30601 Activity of water = 0.971 - Ionic strength (mol/kgw) = 1.168e-03 + Ionic strength (mol/kgw) = 1.147e-03 Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.888e+00 Temperature (°C) = 100.00 Pressure (atm) = 921.15 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 44 (145 overall) Total H = 1.099625e+02 - Total O = 5.872143e+01 + Total O = 5.872141e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.168e-03 1.122e-03 -2.933 -2.950 -0.018 0.00 - OH- 1.174e-09 1.124e-09 -8.930 -8.949 -0.019 -8.89 + H+ 1.147e-03 1.102e-03 -2.940 -2.958 -0.017 0.00 + OH- 1.194e-09 1.144e-09 -8.923 -8.941 -0.018 -8.89 H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.386 -100.386 0.000 40.15 + CH4 0.000e+00 0.000e+00 -99.597 -99.597 0.000 40.15 C(4) 1.888e+00 CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81 (CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62 - HCO3- 1.168e-03 1.120e-03 -2.933 -2.951 -0.018 26.69 - CO3-2 1.726e-10 1.460e-10 -9.763 -9.836 -0.073 2.15 -H(0) 4.289e-33 - H2 2.145e-33 2.145e-33 -32.669 -32.669 0.000 28.24 -O(0) 7.842e-09 - O2 3.921e-09 3.922e-09 -8.407 -8.406 0.000 31.59 + HCO3- 1.147e-03 1.100e-03 -2.940 -2.958 -0.018 27.86 + CO3-2 1.888e-10 1.599e-10 -9.724 -9.796 -0.072 0.29 +H(0) 6.757e-33 + H2 3.379e-33 3.379e-33 -32.471 -32.471 0.000 28.24 +O(0) 3.160e-09 + O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 921 atm) - CH4(g) -96.86 -100.39 -3.53 CH4 + CH4(g) -96.07 -99.60 -3.53 CH4 CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 - H2(g) -29.20 -32.67 -3.47 H2 + H2(g) -29.00 -32.47 -3.47 H2 H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 - O2(g) -4.88 -8.41 -3.53 O2 + O2(g) -5.27 -8.80 -3.53 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10787,54 +10783,54 @@ H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 ----------------------------Description of solution---------------------------- - pH = 2.918 Charge balance - pe = 11.525 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 817 + pH = 2.929 Charge balance + pe = 11.416 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 758 Density (g/cm³) = 1.01630 Volume (L) = 1.05892 - Viscosity (mPa s) = 0.31039 + Viscosity (mPa s) = 0.30979 Activity of water = 0.970 - Ionic strength (mol/kgw) = 1.258e-03 + Ionic strength (mol/kgw) = 1.228e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.967e+00 Temperature (°C) = 100.00 Pressure (atm) = 1069.23 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 (138 overall) Total H = 1.099512e+02 - Total O = 5.887177e+01 + Total O = 5.887174e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.257e-03 1.207e-03 -2.900 -2.918 -0.018 0.00 - OH- 1.253e-09 1.199e-09 -8.902 -8.921 -0.019 -9.21 + H+ 1.228e-03 1.179e-03 -2.911 -2.929 -0.018 0.00 + OH- 1.282e-09 1.227e-09 -8.892 -8.911 -0.019 -9.21 H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.434 -100.434 0.000 40.04 + CH4 0.000e+00 0.000e+00 -99.644 -99.644 0.000 40.04 C(4) 1.967e+00 CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56 (CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13 - HCO3- 1.257e-03 1.205e-03 -2.900 -2.919 -0.019 27.00 - CO3-2 1.893e-10 1.594e-10 -9.723 -9.798 -0.075 3.35 -H(0) 3.788e-33 - H2 1.894e-33 1.894e-33 -32.723 -32.723 0.000 28.20 -O(0) 7.843e-09 - O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.32 + HCO3- 1.228e-03 1.177e-03 -2.911 -2.929 -0.018 28.34 + CO3-2 2.122e-10 1.790e-10 -9.673 -9.747 -0.074 1.36 +H(0) 5.967e-33 + H2 2.984e-33 2.985e-33 -32.525 -32.525 0.000 28.20 +O(0) 3.160e-09 + O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1069 atm) - CH4(g) -96.82 -100.43 -3.61 CH4 + CH4(g) -96.03 -99.64 -3.61 CH4 CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 - H2(g) -29.19 -32.72 -3.53 H2 + H2(g) -29.00 -32.53 -3.53 H2 H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 - O2(g) -4.82 -8.41 -3.59 O2 + O2(g) -5.21 -8.80 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10872,14 +10868,14 @@ Reaction 1. Total pressure: 1246.74 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole - P * Vm / RT: 1.59662 (Compressibility Factor Z) + P * Vm / RT: 1.59663 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.09 1.221e+03 0.541 2.405e+01 2.497e+01 9.188e-01 -H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.392e-04 +H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 -----------------------------Solution composition------------------------------ @@ -10889,54 +10885,54 @@ H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.392e-04 ----------------------------Description of solution---------------------------- - pH = 2.883 Charge balance - pe = 11.557 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 874 + pH = 2.897 Charge balance + pe = 11.445 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 810 Density (g/cm³) = 1.02323 Volume (L) = 1.05524 - Viscosity (mPa s) = 0.31493 + Viscosity (mPa s) = 0.31423 Activity of water = 0.969 - Ionic strength (mol/kgw) = 1.365e-03 + Ionic strength (mol/kgw) = 1.323e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 2.049e+00 Temperature (°C) = 100.00 Pressure (atm) = 1246.74 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 (150 overall) + Iterations = 42 (143 overall) Total H = 1.099517e+02 - Total O = 5.903441e+01 + Total O = 5.903436e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.365e-03 1.308e-03 -2.865 -2.883 -0.018 0.00 - OH- 1.366e-09 1.306e-09 -8.864 -8.884 -0.020 -9.57 + H+ 1.323e-03 1.268e-03 -2.879 -2.897 -0.018 0.00 + OH- 1.409e-09 1.347e-09 -8.851 -8.871 -0.019 -9.57 H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.492 -100.492 0.000 39.91 + CH4 0.000e+00 0.000e+00 -99.703 -99.703 0.000 39.91 C(4) 2.049e+00 CO2 1.583e+00 1.583e+00 0.199 0.199 0.000 36.29 (CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59 - HCO3- 1.365e-03 1.306e-03 -2.865 -2.884 -0.019 27.35 - CO3-2 2.098e-10 1.757e-10 -9.678 -9.755 -0.077 4.67 -H(0) 3.266e-33 - H2 1.633e-33 1.634e-33 -32.787 -32.787 0.000 28.16 -O(0) 7.843e-09 - O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.03 + HCO3- 1.323e-03 1.266e-03 -2.879 -2.898 -0.019 28.88 + CO3-2 2.428e-10 2.039e-10 -9.615 -9.691 -0.076 2.54 +H(0) 5.145e-33 + H2 2.573e-33 2.573e-33 -32.590 -32.589 0.000 28.16 +O(0) 3.160e-09 + O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.03 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1247 atm) - CH4(g) -96.78 -100.49 -3.71 CH4 + CH4(g) -95.99 -99.70 -3.71 CH4 CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 - H2(g) -29.19 -32.79 -3.60 H2 + H2(g) -28.99 -32.59 -3.60 H2 H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 - O2(g) -4.74 -8.41 -3.66 O2 + O2(g) -5.14 -8.80 -3.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex2b.out b/phreeqc3-examples/ex2b.out index 404c0e87..2d9eb972 100644 --- a/phreeqc3-examples/ex2b.out +++ b/phreeqc3-examples/ex2b.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/phreeqc3-examples/ex3.out b/phreeqc3-examples/ex3.out index 2f170f84..902dd6ec 100644 --- a/phreeqc3-examples/ex3.out +++ b/phreeqc3-examples/ex3.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -103,62 +104,62 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.645e-03 +CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.953e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.623e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.622e-03 3.621e-03 - Ca 1.645e-03 1.645e-03 + C 3.576e-03 3.576e-03 + Ca 1.623e-03 1.623e-03 ----------------------------Description of solution---------------------------- - pH = 7.297 Charge balance - pe = -1.575 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 304 + pH = 7.295 Charge balance + pe = -1.573 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 307 Density (g/cm³) = 0.99726 Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89187 + Viscosity (mPa s) = 0.89219 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.826e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.291e-03 - Total CO2 (mol/kg) = 3.622e-03 + Total alkalinity (eq/kg) = 3.245e-03 + Total CO2 (mol/kg) = 3.576e-03 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110124e+02 - Total O = 5.551511e+01 + Total O = 5.551499e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07 - H+ 5.402e-08 5.048e-08 -7.267 -7.297 -0.029 0.00 + OH- 2.154e-07 1.998e-07 -6.667 -6.699 -0.033 -4.07 + H+ 5.421e-08 5.066e-08 -7.266 -7.295 -0.029 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.404e-25 - CH4 1.404e-25 1.406e-25 -24.853 -24.852 0.000 35.46 -C(4) 3.622e-03 - HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.60 +C(-4) 1.394e-25 + CH4 1.394e-25 1.396e-25 -24.856 -24.855 0.000 35.46 +C(4) 3.576e-03 + HCO3- 3.212e-03 2.987e-03 -2.493 -2.525 -0.032 24.62 CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43 - CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70 + CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 122.67 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 3.723e-06 2.785e-06 -5.429 -5.555 -0.126 -3.91 + CO3-2 3.697e-06 2.765e-06 -5.432 -5.558 -0.126 -3.79 (CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87 -Ca 1.645e-03 - Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02 - CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70 +Ca 1.623e-03 + Ca+2 1.602e-03 1.198e-03 -2.795 -2.922 -0.126 -18.02 + CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 122.67 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 4.212e-09 3.909e-09 -8.376 -8.408 -0.032 (0) -H(0) 5.093e-15 - H2 2.547e-15 2.549e-15 -14.594 -14.594 0.000 28.61 + CaOH+ 4.227e-09 3.923e-09 -8.374 -8.406 -0.032 (0) +H(0) 5.084e-15 + H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.193 -63.193 0.000 30.40 + O2 0.000e+00 0.000e+00 -63.192 -63.191 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -166,7 +167,7 @@ O(0) 0.000e+00 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -22.05 -24.85 -2.80 CH4 + CH4(g) -22.05 -24.86 -2.80 CH4 CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000 H2(g) -11.49 -14.59 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -228,15 +229,15 @@ Initial solution 2. Seawater pH = 8.220 pe = 8.451 - Specific Conductance (µS/cm, 25°C) = 52731 - Density (g/cm³) = 1.02327 - Volume (L) = 1.01279 - Viscosity (mPa s) = 0.95702 + Specific Conductance (µS/cm, 25°C) = 52856 + Density (g/cm³) = 1.02328 + Volume (L) = 1.01278 + Viscosity (mPa s) = 0.96029 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.741e-01 + Ionic strength (mol/kgw) = 6.704e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.240e-03 - Total CO2 (mol/kg) = 2.240e-03 + Total carbon (mol/kg) = 2.238e-03 + Total CO2 (mol/kg) = 2.238e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 7.967e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 @@ -249,90 +250,92 @@ Initial solution 2. Seawater Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 -C(4) 2.240e-03 - HCO3- 1.572e-03 1.062e-03 -2.803 -2.974 -0.170 26.61 - MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 - NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00 - MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 - CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96 - CO3-2 3.973e-05 8.264e-06 -4.401 -5.083 -0.682 -0.40 - CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60 - CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43 - (CO2)2 3.382e-12 3.950e-12 -11.471 -11.403 0.067 68.87 + OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 +C(4) 2.238e-03 + HCO3- 1.541e-03 1.041e-03 -2.812 -2.982 -0.170 25.99 + MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 + NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 + MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 + CO3-2 3.889e-05 8.104e-06 -4.410 -5.091 -0.681 -0.52 + CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 + CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 + CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43 + KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03 + (CO2)2 3.254e-12 3.798e-12 -11.488 -11.420 0.067 68.87 Ca 1.066e-02 - Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70 - CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 - CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96 - CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60 - CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0) - CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) + Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70 + CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 + CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 + CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 + CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0) + CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 - HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0) -H(0) 5.516e-37 - H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61 + Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 + HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) +H(0) 5.521e-37 + H2 2.760e-37 3.221e-37 -36.559 -36.492 0.067 28.61 K 1.058e-02 - K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66 - KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 + K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 + KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 + KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03 Mg 5.507e-02 - Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41 - MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 - MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 - Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 - MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 - MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0) + Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 + MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 + MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 + Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 + MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 + MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) Na 4.854e-01 - Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50 - NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 - NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00 - NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0) -O(0) 6.616e-20 - O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40 + Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 + NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 + NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 + NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0) +O(0) 6.622e-20 + O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40 S(6) 2.926e-02 - SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77 - NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 - MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 - CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 - Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 - KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 - HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96 - CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) + NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 + SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42 + MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 + CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 + KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 + Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 + HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 + CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) Si 7.382e-05 - H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) + H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.96 -5.24 -4.28 CaSO4 - Aragonite 0.64 -7.70 -8.34 CaCO3 - Arcanite -5.12 -7.00 -1.88 K2SO4 - Calcite 0.78 -7.70 -8.48 CaCO3 + Anhydrite -1.09 -5.37 -4.28 CaSO4 + Aragonite 0.64 -7.69 -8.34 CaCO3 + Arcanite -5.26 -7.14 -1.88 K2SO4 + Calcite 0.79 -7.69 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.37 -4.83 -1.47 CO2 - Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2 - Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O - Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O + Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.37 -4.84 -1.47 CO2 + Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2 + Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O + Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O H2(g) -33.39 -36.49 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.48 -0.91 1.57 NaCl - Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O - Kieserite -3.33 -4.49 -1.16 MgSO4:H2O - Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O + Halite -2.49 -0.92 1.57 NaCl + Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O + Kieserite -3.45 -4.62 -1.16 MgSO4:H2O + Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O O2(g) -16.52 -19.41 -2.89 O2 Quartz -0.09 -4.07 -3.98 SiO2 - Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.35 -4.07 -2.71 SiO2 - Sylvite -3.53 -2.63 0.90 KCl - Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2 - Thenardite -3.25 -3.56 -0.30 Na2SO4 + Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.36 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.71 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -374,8 +377,8 @@ Mixture 1. Elements Molality Moles - C 3.207e-03 3.207e-03 - Ca 4.350e-03 4.350e-03 + C 3.175e-03 3.175e-03 + Ca 4.334e-03 4.334e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 Mg 1.652e-02 1.652e-02 @@ -385,123 +388,125 @@ Mixture 1. ----------------------------Description of solution---------------------------- - pH = 7.332 Charge balance - pe = 10.251 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18410 + pH = 7.327 Charge balance + pe = 10.559 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18310 Density (g/cm³) = 1.00526 - Volume (L) = 1.00580 - Viscosity (mPa s) = 0.91134 + Volume (L) = 1.00578 + Viscosity (mPa s) = 0.91373 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.085e-01 + Ionic strength (mol/kgw) = 2.068e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.026e-03 - Total CO2 (mol/kg) = 3.207e-03 + Total alkalinity (eq/kg) = 2.994e-03 + Total CO2 (mol/kg) = 3.175e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 16 Total H = 1.110131e+02 - Total O = 5.554965e+01 + Total O = 5.554957e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.070e-07 2.160e-07 -6.513 -6.666 -0.153 -3.48 - H+ 5.852e-08 4.658e-08 -7.233 -7.332 -0.099 0.00 + OH- 3.031e-07 2.134e-07 -6.518 -6.671 -0.152 -3.48 + H+ 5.921e-08 4.715e-08 -7.228 -7.327 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.973 -119.952 0.021 35.46 -C(4) 3.207e-03 - HCO3- 2.657e-03 1.976e-03 -2.576 -2.704 -0.129 25.45 - CO2 2.017e-04 2.082e-04 -3.695 -3.682 0.014 34.43 - MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72 - NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00 - CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88 - MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09 - CO3-2 6.506e-06 1.989e-06 -5.187 -5.701 -0.515 -2.16 - CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60 - (CO2)2 7.580e-10 7.953e-10 -9.120 -9.099 0.021 68.87 -Ca 4.350e-03 - Ca+2 3.970e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20 - CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50 - CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88 - CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60 - CaOH+ 6.000e-09 4.469e-09 -8.222 -8.350 -0.128 (0) - CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0) + CH4 0.000e+00 0.000e+00 -122.395 -122.374 0.021 35.46 +C(4) 3.175e-03 + HCO3- 2.615e-03 1.945e-03 -2.583 -2.711 -0.128 25.15 + CO2 2.010e-04 2.074e-04 -3.697 -3.683 0.014 34.43 + NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73 + MgHCO3+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72 + CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 122.85 + MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09 + CO3-2 6.313e-06 1.935e-06 -5.200 -5.713 -0.514 -2.19 + CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60 + KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 0.002 41.03 + (CO2)2 7.531e-10 7.898e-10 -9.123 -9.102 0.021 68.87 +Ca 4.334e-03 + Ca+2 4.054e-03 1.291e-03 -2.392 -2.889 -0.497 -17.20 + CaSO4 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50 + CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 122.85 + CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60 + CaOH+ 6.063e-09 4.517e-09 -8.217 -8.345 -0.128 (0) + CaHSO4+ 1.151e-10 8.576e-11 -9.939 -10.067 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47 - HCl 1.582e-09 1.940e-09 -8.801 -8.712 0.089 (0) -H(0) 9.199e-39 - H2 4.600e-39 4.826e-39 -38.337 -38.316 0.021 28.61 + Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46 + HCl 1.605e-09 1.965e-09 -8.795 -8.707 0.088 (0) +H(0) 2.284e-39 + H2 1.142e-39 1.198e-39 -38.942 -38.922 0.021 28.61 K 3.173e-03 - K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35 - KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 + K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 + KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03 + KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 0.002 41.03 Mg 1.652e-02 - Mg+2 1.450e-02 4.926e-03 -1.839 -2.307 -0.469 -20.91 - MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83 - MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72 - Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98 - MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09 - MgOH+ 5.008e-07 3.817e-07 -6.300 -6.418 -0.118 (0) + Mg+2 1.488e-02 5.065e-03 -1.827 -2.295 -0.468 -20.91 + MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92 + MgHCO3+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72 + Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64 + MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09 + MgOH+ 5.085e-07 3.878e-07 -6.294 -6.411 -0.118 (0) Na 1.456e-01 - Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 - NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35 - NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00 - NaOH 2.217e-18 2.326e-18 -17.654 -17.633 0.021 (0) -O(0) 3.372e-16 - O2 1.686e-16 1.769e-16 -15.773 -15.752 0.021 30.40 + Na+ 1.427e-01 1.065e-01 -0.846 -0.973 -0.127 -0.92 + NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 + NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73 + NaOH 2.166e-18 2.272e-18 -17.664 -17.644 0.021 (0) +O(0) 5.475e-15 + O2 2.738e-15 2.871e-15 -14.563 -14.542 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.991 -117.144 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -117.555 -117.534 0.021 36.27 - S-2 0.000e+00 0.000e+00 -122.198 -122.730 -0.532 (0) - (H2S)2 0.000e+00 0.000e+00 -236.368 -236.347 0.021 30.09 + HS- 0.000e+00 0.000e+00 -119.519 -119.672 -0.152 21.00 + H2S 0.000e+00 0.000e+00 -120.077 -120.056 0.021 36.27 + S-2 0.000e+00 0.000e+00 -124.732 -125.263 -0.531 (0) + (H2S)2 0.000e+00 0.000e+00 -241.412 -241.391 0.021 30.09 S(6) 8.777e-03 - SO4-2 5.416e-03 1.560e-03 -2.266 -2.807 -0.541 16.39 - MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83 - NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35 - CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50 - Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98 - KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 - HSO4- 9.484e-09 7.063e-09 -8.023 -8.151 -0.128 40.66 - CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0) + SO4-2 4.174e-03 1.206e-03 -2.379 -2.919 -0.539 28.42 + NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 + MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92 + CaSO4 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50 + KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03 + Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64 + HSO4- 7.416e-09 5.526e-09 -8.130 -8.258 -0.128 40.66 + CaHSO4+ 1.151e-10 8.576e-11 -9.939 -10.067 -0.128 (0) Si 2.215e-05 - H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08 - H3SiO4- 1.024e-07 7.322e-08 -6.990 -7.135 -0.146 28.37 - H2SiO4-2 3.497e-13 1.069e-13 -12.456 -12.971 -0.515 (0) + H4SiO4 2.205e-05 2.312e-05 -4.657 -4.636 0.021 52.08 + H3SiO4- 1.010e-07 7.231e-08 -6.996 -7.141 -0.145 28.37 + H2SiO4-2 3.404e-13 1.043e-13 -12.468 -12.982 -0.514 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.43 -5.71 -4.28 CaSO4 - Aragonite -0.26 -8.60 -8.34 CaCO3 - Arcanite -6.23 -8.11 -1.88 K2SO4 + Anhydrite -1.53 -5.81 -4.28 CaSO4 + Aragonite -0.27 -8.60 -8.34 CaCO3 + Arcanite -6.35 -8.23 -1.88 K2SO4 Calcite -0.12 -8.60 -8.48 CaCO3 - CH4(g) -117.15 -119.95 -2.80 CH4 + CH4(g) -119.57 -122.37 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -4.41 27.79 32.20 Mg3Si2O5(OH)4 + Chrysotile -4.40 27.80 32.20 Mg3Si2O5(OH)4 CO2(g) -2.21 -3.68 -1.47 CO2 Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2 - Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O - Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -35.22 -38.32 -3.10 H2 + Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O + Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O + H2(g) -35.82 -38.92 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -116.54 -124.48 -7.94 H2S + H2S(g) -119.06 -127.00 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O - Kieserite -3.96 -5.12 -1.16 MgSO4:H2O - Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O - O2(g) -12.86 -15.75 -2.89 O2 + Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O + Kieserite -4.06 -5.22 -1.16 MgSO4:H2O + Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O + O2(g) -11.65 -14.54 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -87.25 -82.37 4.88 S + Sulfur -89.17 -84.28 4.88 S Sylvite -4.47 -3.57 0.90 KCl Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2 - Thenardite -4.44 -4.74 -0.30 Na2SO4 + Thenardite -4.56 -4.86 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -540,141 +545,143 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.538e-02 -Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.764e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.541e-02 +Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.786e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.056e-03 3.056e-03 + C 3.016e-03 3.016e-03 Ca 1.196e-02 1.196e-02 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 - Mg 8.756e-03 8.756e-03 + Mg 8.734e-03 8.734e-03 Na 1.456e-01 1.456e-01 S 8.777e-03 8.777e-03 Si 2.215e-05 2.215e-05 ----------------------------Description of solution---------------------------- - pH = 7.057 Charge balance - pe = 10.649 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18495 + pH = 7.047 Charge balance + pe = 10.927 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18479 Density (g/cm³) = 1.00533 Volume (L) = 1.00583 - Viscosity (mPa s) = 0.91039 + Viscosity (mPa s) = 0.91249 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.089e-01 + Ionic strength (mol/kgw) = 2.071e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.723e-03 - Total CO2 (mol/kg) = 3.056e-03 + Total alkalinity (eq/kg) = 2.677e-03 + Total CO2 (mol/kg) = 3.016e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 5 Total H = 1.110131e+02 - Total O = 5.554920e+01 + Total O = 5.554910e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.631e-07 1.147e-07 -6.788 -6.940 -0.153 -3.48 - H+ 1.102e-07 8.770e-08 -6.958 -7.057 -0.099 0.00 + OH- 1.593e-07 1.121e-07 -6.798 -6.950 -0.152 -3.48 + H+ 1.127e-07 8.972e-08 -6.948 -7.047 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.722 -120.701 0.021 35.46 -C(4) 3.056e-03 - HCO3- 2.405e-03 1.788e-03 -2.619 -2.748 -0.129 25.45 - CO2 3.436e-04 3.547e-04 -3.464 -3.450 0.014 34.43 - NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00 - CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88 - MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72 - CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 - CO3-2 3.130e-06 9.562e-07 -5.505 -6.019 -0.515 -2.15 - MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 - (CO2)2 2.201e-09 2.309e-09 -8.657 -8.637 0.021 68.87 + CH4 0.000e+00 0.000e+00 -122.863 -122.842 0.021 35.46 +C(4) 3.016e-03 + HCO3- 2.394e-03 1.781e-03 -2.621 -2.749 -0.128 25.15 + CO2 3.502e-04 3.614e-04 -3.456 -3.442 0.014 34.43 + NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73 + MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72 + CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 122.85 + CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + CO3-2 3.038e-06 9.308e-07 -5.517 -6.031 -0.514 -2.19 + MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 + KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03 + (CO2)2 2.285e-09 2.397e-09 -8.641 -8.620 0.021 68.87 Ca 1.196e-02 - Ca+2 1.090e-02 3.463e-03 -1.962 -2.461 -0.498 -17.20 - CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50 - CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88 - CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 - CaOH+ 8.748e-09 6.515e-09 -8.058 -8.186 -0.128 (0) - CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0) + Ca+2 1.118e-02 3.558e-03 -1.952 -2.449 -0.497 -17.20 + CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50 + CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 122.85 + CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + CaOH+ 8.781e-09 6.542e-09 -8.056 -8.184 -0.128 (0) + CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 - HCl 2.976e-09 3.652e-09 -8.526 -8.437 0.089 (0) -H(0) 5.232e-39 - H2 2.616e-39 2.745e-39 -38.582 -38.561 0.021 28.61 + Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 + HCl 3.053e-09 3.740e-09 -8.515 -8.427 0.088 (0) +H(0) 1.519e-39 + H2 7.594e-40 7.965e-40 -39.120 -39.099 0.021 28.61 K 3.173e-03 - K+ 3.151e-03 2.232e-03 -2.502 -2.651 -0.150 9.35 - KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30 -Mg 8.756e-03 - Mg+2 7.661e-03 2.602e-03 -2.116 -2.585 -0.469 -20.91 - MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83 - MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72 - Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98 - MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 - MgOH+ 1.405e-07 1.071e-07 -6.852 -6.970 -0.118 (0) + K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35 + KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03 + KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03 +Mg 8.734e-03 + Mg+2 7.855e-03 2.674e-03 -2.105 -2.573 -0.468 -20.91 + MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92 + MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72 + Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65 + MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 + MgOH+ 1.410e-07 1.076e-07 -6.851 -6.968 -0.118 (0) Na 1.456e-01 - Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92 - NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35 - NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00 - NaOH 1.177e-18 1.235e-18 -17.929 -17.908 0.021 (0) -O(0) 1.042e-15 - O2 5.211e-16 5.468e-16 -15.283 -15.262 0.021 30.40 + Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 + NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71 + NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73 + NaOH 1.138e-18 1.193e-18 -17.944 -17.923 0.021 (0) +O(0) 1.238e-14 + O2 6.191e-15 6.493e-15 -14.208 -14.188 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.682 -117.834 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -117.971 -117.950 0.021 36.27 - S-2 0.000e+00 0.000e+00 -123.163 -123.695 -0.533 (0) - (H2S)2 0.000e+00 0.000e+00 -237.199 -237.178 0.021 30.09 + HS- 0.000e+00 0.000e+00 -119.936 -120.089 -0.152 21.00 + H2S 0.000e+00 0.000e+00 -120.215 -120.194 0.021 36.27 + S-2 0.000e+00 0.000e+00 -125.428 -125.960 -0.531 (0) + (H2S)2 0.000e+00 0.000e+00 -241.688 -241.667 0.021 30.09 S(6) 8.777e-03 - SO4-2 5.613e-03 1.615e-03 -2.251 -2.792 -0.541 16.39 - NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35 - MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83 - CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50 - KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30 - Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98 - HSO4- 1.849e-08 1.377e-08 -7.733 -7.861 -0.128 40.66 - CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0) + SO4-2 4.293e-03 1.239e-03 -2.367 -2.907 -0.540 28.43 + NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71 + MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92 + CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50 + KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03 + Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65 + HSO4- 1.451e-08 1.081e-08 -7.838 -7.966 -0.128 40.66 + CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0) Si 2.215e-05 - H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08 - H3SiO4- 5.450e-08 3.897e-08 -7.264 -7.409 -0.146 28.38 - H2SiO4-2 9.894e-14 3.023e-14 -13.005 -13.520 -0.515 (0) + H4SiO4 2.209e-05 2.317e-05 -4.656 -4.635 0.021 52.08 + H3SiO4- 5.321e-08 3.808e-08 -7.274 -7.419 -0.145 28.37 + H2SiO4-2 9.424e-14 2.887e-14 -13.026 -13.540 -0.514 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.97 -5.25 -4.28 CaSO4 + Anhydrite -1.08 -5.36 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Arcanite -6.21 -8.09 -1.88 K2SO4 + Arcanite -6.34 -8.22 -1.88 K2SO4 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -117.90 -120.70 -2.80 CH4 + CH4(g) -120.04 -122.84 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -6.89 25.32 32.20 Mg3Si2O5(OH)4 - CO2(g) -1.98 -3.45 -1.47 CO2 + Chrysotile -6.91 25.29 32.20 Mg3Si2O5(OH)4 + CO2(g) -1.97 -3.44 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 - Epsomite -3.66 -5.39 -1.74 MgSO4:7H2O - Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O - H2(g) -35.46 -38.56 -3.10 H2 + Epsomite -3.76 -5.50 -1.74 MgSO4:7H2O + Gypsum -0.78 -5.36 -4.58 CaSO4:2H2O + H2(g) -36.00 -39.10 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -116.96 -124.89 -7.94 H2S + H2S(g) -119.20 -127.14 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - Hexahydrite -3.83 -5.39 -1.57 MgSO4:6H2O - Kieserite -4.22 -5.38 -1.16 MgSO4:H2O - Mirabilite -3.51 -4.75 -1.24 Na2SO4:10H2O - O2(g) -12.37 -15.26 -2.89 O2 + Hexahydrite -3.93 -5.50 -1.57 MgSO4:6H2O + Kieserite -4.32 -5.48 -1.16 MgSO4:H2O + Mirabilite -3.64 -4.88 -1.24 Na2SO4:10H2O + O2(g) -11.30 -14.19 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -6.60 9.16 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -9.50 9.16 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -87.42 -82.54 4.88 S + Sulfur -89.13 -84.25 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -5.34 16.06 21.40 Mg3Si4O10(OH)2 - Thenardite -4.43 -4.73 -0.30 Na2SO4 + Talc -5.36 16.03 21.40 Mg3Si4O10(OH)2 + Thenardite -4.55 -4.85 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -712,14 +719,14 @@ Using pure phase assemblage 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.252e-03 3.252e-03 - Ca 4.396e-03 4.395e-03 + C 3.221e-03 3.220e-03 + Ca 4.380e-03 4.380e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 Mg 1.652e-02 1.652e-02 @@ -729,123 +736,125 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05 ----------------------------Description of solution---------------------------- - pH = 7.437 Charge balance - pe = 10.272 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18414 - Density (g/cm³) = 1.00526 - Volume (L) = 1.00579 - Viscosity (mPa s) = 0.91136 + pH = 7.433 Charge balance + pe = 10.542 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18315 + Density (g/cm³) = 1.00527 + Volume (L) = 1.00578 + Viscosity (mPa s) = 0.91380 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.086e-01 + Ionic strength (mol/kgw) = 2.069e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.116e-03 - Total CO2 (mol/kg) = 3.252e-03 + Total alkalinity (eq/kg) = 3.085e-03 + Total CO2 (mol/kg) = 3.221e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 3 Total H = 1.110131e+02 - Total O = 5.554979e+01 + Total O = 5.554971e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.910e-07 2.751e-07 -6.408 -6.561 -0.153 -3.48 - H+ 4.596e-08 3.658e-08 -7.338 -7.437 -0.099 0.00 + OH- 3.874e-07 2.728e-07 -6.412 -6.564 -0.152 -3.48 + H+ 4.632e-08 3.688e-08 -7.334 -7.433 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.070 -121.050 0.021 35.46 -C(4) 3.252e-03 - HCO3- 2.727e-03 2.027e-03 -2.564 -2.693 -0.129 25.45 - MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72 - CO2 1.625e-04 1.677e-04 -3.789 -3.775 0.014 34.43 - NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00 - CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 - MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09 - CO3-2 8.503e-06 2.599e-06 -5.070 -5.585 -0.515 -2.16 - CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 - (CO2)2 4.923e-10 5.165e-10 -9.308 -9.287 0.021 68.87 -Ca 4.396e-03 - Ca+2 4.010e-03 1.274e-03 -2.397 -2.895 -0.498 -17.20 - CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50 - CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 - CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 - CaOH+ 7.715e-09 5.746e-09 -8.113 -8.241 -0.128 (0) - CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0) + CH4 0.000e+00 0.000e+00 -123.201 -123.180 0.021 35.46 +C(4) 3.221e-03 + HCO3- 2.685e-03 1.998e-03 -2.571 -2.699 -0.128 25.15 + NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73 + MgHCO3+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72 + CO2 1.615e-04 1.666e-04 -3.792 -3.778 0.014 34.43 + CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 122.85 + MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09 + CO3-2 8.287e-06 2.540e-06 -5.082 -5.595 -0.514 -2.19 + CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + KHCO3 1.967e-06 1.975e-06 -5.706 -5.704 0.002 41.03 + (CO2)2 4.860e-10 5.097e-10 -9.313 -9.293 0.021 68.87 +Ca 4.380e-03 + Ca+2 4.095e-03 1.304e-03 -2.388 -2.885 -0.497 -17.20 + CaSO4 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50 + CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 122.85 + CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + CaOH+ 7.828e-09 5.832e-09 -8.106 -8.234 -0.128 (0) + CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 - HCl 1.242e-09 1.524e-09 -8.906 -8.817 0.089 (0) -H(0) 5.161e-39 - H2 2.581e-39 2.708e-39 -38.588 -38.567 0.021 28.61 + Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 + HCl 1.255e-09 1.538e-09 -8.901 -8.813 0.088 (0) +H(0) 1.517e-39 + H2 7.584e-40 7.954e-40 -39.120 -39.099 0.021 28.61 K 3.173e-03 - K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35 - KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 + K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 + KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03 + KHCO3 1.967e-06 1.975e-06 -5.706 -5.704 0.002 41.03 Mg 1.652e-02 - Mg+2 1.449e-02 4.924e-03 -1.839 -2.308 -0.469 -20.91 - MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83 - MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72 - Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98 - MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09 - MgOH+ 6.374e-07 4.858e-07 -6.196 -6.314 -0.118 (0) + Mg+2 1.487e-02 5.063e-03 -1.828 -2.296 -0.468 -20.91 + MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92 + MgHCO3+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72 + Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64 + MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09 + MgOH+ 6.496e-07 4.954e-07 -6.187 -6.305 -0.118 (0) Na 1.456e-01 - Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 - NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35 - NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00 - NaOH 2.823e-18 2.962e-18 -17.549 -17.528 0.021 (0) -O(0) 1.071e-15 - O2 5.356e-16 5.619e-16 -15.271 -15.250 0.021 30.40 + Na+ 1.427e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 + NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72 + NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73 + NaOH 2.769e-18 2.904e-18 -17.558 -17.537 0.021 (0) +O(0) 1.242e-14 + O2 6.209e-15 6.512e-15 -14.207 -14.186 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.101 -118.253 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -118.769 -118.748 0.021 36.27 - S-2 0.000e+00 0.000e+00 -123.202 -123.734 -0.532 (0) - (H2S)2 0.000e+00 0.000e+00 -238.796 -238.775 0.021 30.09 + HS- 0.000e+00 0.000e+00 -120.337 -120.489 -0.152 21.00 + H2S 0.000e+00 0.000e+00 -121.002 -120.981 0.021 36.27 + S-2 0.000e+00 0.000e+00 -125.443 -125.974 -0.531 (0) + (H2S)2 0.000e+00 0.000e+00 -243.261 -243.240 0.021 30.09 S(6) 8.777e-03 - SO4-2 5.415e-03 1.559e-03 -2.266 -2.807 -0.541 16.39 - MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83 - NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35 - CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50 - Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98 - KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 - HSO4- 7.445e-09 5.545e-09 -8.128 -8.256 -0.128 40.66 - CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0) + SO4-2 4.174e-03 1.205e-03 -2.379 -2.919 -0.539 28.43 + NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72 + MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92 + CaSO4 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50 + KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03 + Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64 + HSO4- 5.801e-09 4.322e-09 -8.237 -8.364 -0.128 40.66 + CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0) Si 2.215e-05 - H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08 - H3SiO4- 1.302e-07 9.311e-08 -6.885 -7.031 -0.146 28.37 - H2SiO4-2 5.664e-13 1.732e-13 -12.247 -12.762 -0.515 (0) + H4SiO4 2.202e-05 2.309e-05 -4.657 -4.637 0.021 52.08 + H3SiO4- 1.290e-07 9.232e-08 -6.890 -7.035 -0.145 28.37 + H2SiO4-2 5.555e-13 1.703e-13 -12.255 -12.769 -0.514 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.42 -5.70 -4.28 CaSO4 + Anhydrite -1.53 -5.80 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Arcanite -6.23 -8.11 -1.88 K2SO4 + Arcanite -6.35 -8.23 -1.88 K2SO4 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -118.25 -121.05 -2.80 CH4 + CH4(g) -120.38 -123.18 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -3.78 28.42 32.20 Mg3Si2O5(OH)4 + Chrysotile -3.76 28.44 32.20 Mg3Si2O5(OH)4 CO2(g) -2.31 -3.78 -1.47 CO2 Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2 - Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O - Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O - H2(g) -35.47 -38.57 -3.10 H2 + Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O + Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O + H2(g) -36.00 -39.10 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -117.75 -125.69 -7.94 H2S + H2S(g) -119.99 -127.92 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O - Kieserite -3.96 -5.12 -1.16 MgSO4:H2O - Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O - O2(g) -12.36 -15.25 -2.89 O2 + Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O + Kieserite -4.06 -5.22 -1.16 MgSO4:H2O + Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O + O2(g) -11.29 -14.19 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.54 11.22 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.44 11.22 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.53 11.23 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.43 11.23 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.21 -83.33 4.88 S + Sulfur -89.91 -85.03 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -2.24 19.16 21.40 Mg3Si4O10(OH)2 - Thenardite -4.44 -4.74 -0.30 Na2SO4 + Talc -2.22 19.18 21.40 Mg3Si4O10(OH)2 + Thenardite -4.56 -4.86 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex4.out b/phreeqc3-examples/ex4.out index e14c097e..f72a7446 100644 --- a/phreeqc3-examples/ex4.out +++ b/phreeqc3-examples/ex4.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -68,7 +69,7 @@ Initial solution 1. Precipitation from Central Oklahoma pH = 4.500 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 17 + Specific Conductance (µS/cm, 25°C) = 15 Density (g/cm³) = 0.99705 Volume (L) = 1.00297 Viscosity (mPa s) = 0.89009 @@ -100,18 +101,19 @@ Initial solution 1. Precipitation from Central Oklahoma H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.091e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.52 - CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 + HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.56 + CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 122.62 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 - NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00 - CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.16 + NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73 + CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.02 + KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03 CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 Ca 9.581e-06 Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 - CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 + CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 122.62 CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0) CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 @@ -121,38 +123,39 @@ Cl 6.657e-06 H(0) 1.416e-20 H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61 K 9.207e-07 - K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99 - KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81 + K+ 9.205e-07 9.105e-07 -6.036 -6.041 -0.005 8.99 + KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12 + KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03 Mg 1.769e-06 Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90 - MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83 + MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 - Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70 + Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61 MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0) MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 N(-3) 1.485e-05 - NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94 - NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17 + NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.87 + NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 N(5) 1.692e-05 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 Na 6.133e-06 - Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51 - NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46 - NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00 - NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0) + Na+ 6.132e-06 6.065e-06 -5.212 -5.217 -0.005 -1.51 + NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 + NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73 + NaOH 1.941e-25 1.941e-25 -24.712 -24.712 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 S(6) 1.353e-05 - SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.70 - HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 + SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.77 + HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 - MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83 - NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17 - NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46 - KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81 + MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 + NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83 + NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 + KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12 CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) - Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70 + Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61 ------------------------------Saturation indices------------------------------- @@ -220,18 +223,18 @@ Reaction 1. pH = 3.148 Charge balance pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 345 + Specific Conductance (µS/cm, 25°C) = 292 Density (g/cm³) = 0.99709 Volume (L) = 0.05017 Viscosity (mPa s) = 0.89045 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.530e-03 + Ionic strength (mol/kgw) = 1.529e-03 Mass of water (kg) = 5.002e-02 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 2.581e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29 Iterations = 32 Total H = 5.552525e+00 Total O = 2.776344e+00 @@ -248,19 +251,20 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 - HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56 + HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 - CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 + CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 - NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 - CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04 + NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 + CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 Ca 1.916e-04 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 - CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) - CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 + CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 + CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) + CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64 CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 Cl 1.331e-04 @@ -269,18 +273,19 @@ Cl 1.331e-04 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 - K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02 - KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 + K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02 + KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 Mg 3.536e-05 - Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80 - MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 - Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 + Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80 + MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 + Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 + NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 + NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 @@ -289,27 +294,27 @@ N(3) 2.623e-15 N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 - NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 - NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 - NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) + Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 + NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 + NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0) O(0) 8.552e-08 - O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 + O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27 - HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 - S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) - (H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09 + H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27 + HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61 + S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) + (H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09 S(6) 2.706e-04 - SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82 - HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 - CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 - MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 - NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 - CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) - KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 - Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 + SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86 + HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28 + CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 + MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 + NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 + KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) + Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 + NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 ------------------------------Saturation indices------------------------------- @@ -389,18 +394,18 @@ Mixture 1. pH = 3.148 Charge balance pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 345 + Specific Conductance (µS/cm, 25°C) = 292 Density (g/cm³) = 0.99709 Volume (L) = 1.00332 Viscosity (mPa s) = 0.89045 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.530e-03 + Ionic strength (mol/kgw) = 1.529e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 5.162e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29 Iterations = 0 Total H = 1.110505e+02 Total O = 5.552687e+01 @@ -417,19 +422,20 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 - HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56 + HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 - CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 + CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 - NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 - CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04 + NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 + CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 Ca 1.916e-04 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 - CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) - CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 + CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 + CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) + CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64 CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 Cl 1.331e-04 @@ -438,18 +444,19 @@ Cl 1.331e-04 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 - K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02 - KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 + K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02 + KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 Mg 3.536e-05 - Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80 - MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 - Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 + Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80 + MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 + Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 + NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 + NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 @@ -458,27 +465,27 @@ N(3) 2.623e-15 N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 - NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 - NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 - NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) + Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 + NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 + NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0) O(0) 8.552e-08 - O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 + O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27 - HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 - S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) - (H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09 + H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27 + HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61 + S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) + (H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09 S(6) 2.706e-04 - SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82 - HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 - CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 - MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 - NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 - CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) - KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 - Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 + SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86 + HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28 + CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 + MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 + NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 + KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) + Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 + NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 ------------------------------Saturation indices------------------------------- diff --git a/phreeqc3-examples/ex5.out b/phreeqc3-examples/ex5.out index 4bb27369..7c0c909f 100644 --- a/phreeqc3-examples/ex5.out +++ b/phreeqc3-examples/ex5.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -142,110 +143,110 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.869e-04 -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.933e-04 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.096e-08 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.846e-04 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.910e-04 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.089e-08 Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.144e-08 +Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.140e-08 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.802e-04 9.802e-04 - Ca 4.933e-04 4.933e-04 - Fe 2.048e-08 2.048e-08 - S 6.287e-08 6.287e-08 + C 9.756e-04 9.756e-04 + Ca 4.910e-04 4.910e-04 + Fe 2.051e-08 2.051e-08 + S 6.280e-08 6.280e-08 ----------------------------Description of solution---------------------------- pH = 8.279 Charge balance - pe = -4.943 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 95 + pe = -4.942 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 96 Density (g/cm³) = 0.99711 Volume (L) = 1.00297 - Viscosity (mPa s) = 0.89082 + Viscosity (mPa s) = 0.89093 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.463e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.866e-04 - Total CO2 (mol/kg) = 9.801e-04 + Total alkalinity (eq/kg) = 9.820e-04 + Total CO2 (mol/kg) = 9.756e-04 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110124e+02 - Total O = 5.550867e+01 + Total O = 5.550866e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.010e-06 1.925e-06 -5.697 -5.716 -0.019 -4.10 - H+ 5.475e-09 5.258e-09 -8.262 -8.279 -0.018 0.00 + OH- 2.007e-06 1.923e-06 -5.697 -5.716 -0.019 -4.10 + H+ 5.481e-09 5.264e-09 -8.261 -8.279 -0.018 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 5.384e-08 - CH4 5.384e-08 5.386e-08 -7.269 -7.269 0.000 35.46 -C(4) 9.801e-04 - HCO3- 9.493e-04 9.102e-04 -3.023 -3.041 -0.018 24.56 +C(-4) 5.377e-08 + CH4 5.377e-08 5.379e-08 -7.269 -7.269 0.000 35.46 +C(4) 9.756e-04 + HCO3- 9.482e-04 9.091e-04 -3.023 -3.041 -0.018 24.58 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - CO3-2 9.605e-06 8.118e-06 -5.017 -5.091 -0.073 -4.04 + CO3-2 9.583e-06 8.099e-06 -5.019 -5.092 -0.073 -3.91 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 4.939e-06 4.737e-06 -5.306 -5.324 -0.018 9.68 - FeCO3 2.598e-09 2.599e-09 -8.585 -8.585 0.000 (0) - FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.916 -0.019 (0) + CaHCO3+ 1.495e-06 1.434e-06 -5.825 -5.843 -0.018 122.64 + FeCO3 2.597e-09 2.598e-09 -8.585 -8.585 0.000 (0) + FeHCO3+ 1.269e-09 1.216e-09 -8.897 -8.915 -0.019 (0) (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 -Ca 4.933e-04 - Ca+2 4.828e-04 4.079e-04 -3.316 -3.389 -0.073 -18.12 +Ca 4.910e-04 + Ca+2 4.840e-04 4.089e-04 -3.315 -3.388 -0.073 -18.12 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 4.939e-06 4.737e-06 -5.306 -5.324 -0.018 9.68 - CaOH+ 1.344e-08 1.288e-08 -7.872 -7.890 -0.019 (0) - CaSO4 3.483e-09 3.484e-09 -8.458 -8.458 0.000 7.50 - CaHSO4+ 1.257e-16 1.204e-16 -15.901 -15.919 -0.019 (0) -Fe(2) 2.048e-08 - Fe+2 1.577e-08 1.335e-08 -7.802 -7.875 -0.073 -22.11 - FeCO3 2.598e-09 2.599e-09 -8.585 -8.585 0.000 (0) - FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.916 -0.019 (0) - FeOH+ 8.372e-10 8.026e-10 -9.077 -9.096 -0.018 (0) - Fe(OH)2 1.299e-12 1.299e-12 -11.887 -11.886 0.000 (0) - FeSO4 1.139e-13 1.140e-13 -12.943 -12.943 0.000 18.97 - Fe(OH)3- 9.575e-15 9.179e-15 -14.019 -14.037 -0.018 (0) - Fe(HS)2 6.282e-17 6.285e-17 -16.202 -16.202 0.000 (0) - FeHSO4+ 4.111e-21 3.939e-21 -20.386 -20.405 -0.019 (0) - Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0) -Fe(3) 3.369e-14 + CaHCO3+ 1.495e-06 1.434e-06 -5.825 -5.843 -0.018 122.64 + CaOH+ 1.345e-08 1.289e-08 -7.871 -7.890 -0.019 (0) + CaSO4 3.487e-09 3.488e-09 -8.458 -8.457 0.000 7.50 + CaHSO4+ 1.260e-16 1.207e-16 -15.900 -15.918 -0.019 (0) +Fe(2) 2.051e-08 + Fe+2 1.581e-08 1.337e-08 -7.801 -7.874 -0.073 -22.11 + FeCO3 2.597e-09 2.598e-09 -8.585 -8.585 0.000 (0) + FeHCO3+ 1.269e-09 1.216e-09 -8.897 -8.915 -0.019 (0) + FeOH+ 8.381e-10 8.034e-10 -9.077 -9.095 -0.018 (0) + Fe(OH)2 1.298e-12 1.299e-12 -11.887 -11.886 0.000 (0) + FeSO4 1.141e-13 1.141e-13 -12.943 -12.943 0.000 18.97 + Fe(OH)3- 9.563e-15 9.167e-15 -14.019 -14.038 -0.018 (0) + Fe(HS)2 6.281e-17 6.283e-17 -16.202 -16.202 0.000 (0) + FeHSO4+ 4.120e-21 3.948e-21 -20.385 -20.404 -0.019 (0) + Fe(HS)3- 1.639e-23 1.571e-23 -22.785 -22.804 -0.019 (0) +Fe(3) 3.368e-14 Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0) - Fe(OH)4- 4.982e-15 4.777e-15 -14.303 -14.321 -0.018 (0) - Fe(OH)2+ 1.172e-15 1.124e-15 -14.931 -14.949 -0.018 (0) - FeOH+2 2.114e-20 1.785e-20 -19.675 -19.748 -0.073 (0) - Fe+3 2.091e-26 1.454e-26 -25.680 -25.837 -0.158 (0) - FeSO4+ 7.987e-30 7.656e-30 -29.098 -29.116 -0.018 (0) - Fe(SO4)2- 8.396e-36 8.045e-36 -35.076 -35.094 -0.019 (0) - FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.967 -0.074 (0) - Fe2(OH)2+4 1.700e-38 8.577e-39 -37.770 -38.067 -0.297 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -50.232 -50.696 -0.464 (0) -H(0) 3.007e-10 - H2 1.504e-10 1.504e-10 -9.823 -9.823 0.000 28.61 + Fe(OH)4- 4.976e-15 4.771e-15 -14.303 -14.321 -0.018 (0) + Fe(OH)2+ 1.174e-15 1.125e-15 -14.930 -14.949 -0.018 (0) + FeOH+2 2.119e-20 1.789e-20 -19.674 -19.747 -0.073 (0) + Fe+3 2.098e-26 1.459e-26 -25.678 -25.836 -0.158 (0) + FeSO4+ 8.005e-30 7.674e-30 -29.097 -29.115 -0.018 (0) + Fe(SO4)2- 8.405e-36 8.054e-36 -35.075 -35.094 -0.019 (0) + FeHSO4+2 1.284e-37 1.082e-37 -36.892 -36.966 -0.074 (0) + Fe2(OH)2+4 1.708e-38 8.618e-39 -37.768 -38.065 -0.297 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -50.229 -50.693 -0.464 (0) +H(0) 3.006e-10 + H2 1.503e-10 1.504e-10 -9.823 -9.823 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.735 -72.735 0.000 30.40 -S(-2) 2.505e-09 - HS- 2.400e-09 2.299e-09 -8.620 -8.639 -0.019 20.61 + O2 0.000e+00 0.000e+00 -72.734 -72.734 0.000 30.40 +S(-2) 2.502e-09 + HS- 2.397e-09 2.296e-09 -8.620 -8.639 -0.019 20.61 H2S 1.056e-10 1.057e-10 -9.976 -9.976 0.000 36.27 - S-2 6.253e-14 5.280e-14 -13.204 -13.277 -0.073 (0) - Fe(HS)2 6.282e-17 6.285e-17 -16.202 -16.202 0.000 (0) - (H2S)2 5.883e-22 5.885e-22 -21.230 -21.230 0.000 30.09 - Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0) -S(6) 6.037e-08 - SO4-2 5.688e-08 4.803e-08 -7.245 -7.319 -0.073 14.81 - CaSO4 3.483e-09 3.484e-09 -8.458 -8.458 0.000 7.50 - FeSO4 1.139e-13 1.140e-13 -12.943 -12.943 0.000 18.97 - HSO4- 2.563e-14 2.455e-14 -13.591 -13.610 -0.019 40.28 - CaHSO4+ 1.257e-16 1.204e-16 -15.901 -15.919 -0.019 (0) - FeHSO4+ 4.111e-21 3.939e-21 -20.386 -20.405 -0.019 (0) - FeSO4+ 7.987e-30 7.656e-30 -29.098 -29.116 -0.018 (0) - Fe(SO4)2- 8.396e-36 8.045e-36 -35.076 -35.094 -0.019 (0) - FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.967 -0.074 (0) + S-2 6.237e-14 5.267e-14 -13.205 -13.278 -0.073 (0) + Fe(HS)2 6.281e-17 6.283e-17 -16.202 -16.202 0.000 (0) + (H2S)2 5.882e-22 5.884e-22 -21.230 -21.230 0.000 30.09 + Fe(HS)3- 1.639e-23 1.571e-23 -22.785 -22.804 -0.019 (0) +S(6) 6.030e-08 + SO4-2 5.681e-08 4.797e-08 -7.246 -7.319 -0.073 15.83 + CaSO4 3.487e-09 3.488e-09 -8.458 -8.457 0.000 7.50 + FeSO4 1.141e-13 1.141e-13 -12.943 -12.943 0.000 18.97 + HSO4- 2.562e-14 2.455e-14 -13.591 -13.610 -0.019 40.28 + CaHSO4+ 1.260e-16 1.207e-16 -15.900 -15.918 -0.019 (0) + FeHSO4+ 4.120e-21 3.948e-21 -20.385 -20.404 -0.019 (0) + FeSO4+ 8.005e-30 7.674e-30 -29.097 -29.115 -0.018 (0) + Fe(SO4)2- 8.405e-36 8.054e-36 -35.075 -35.094 -0.019 (0) + FeHSO4+2 1.284e-37 1.082e-37 -36.892 -36.966 -0.074 (0) ------------------------------Saturation indices------------------------------- @@ -258,7 +259,7 @@ S(6) 6.037e-08 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -4.32 -8.23 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH + Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O H2(g) -6.72 -9.82 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -267,7 +268,7 @@ S(6) 6.037e-08 Mackinawite -3.59 -8.23 -4.65 FeS Melanterite -12.98 -15.19 -2.21 FeSO4:7H2O O2(g) -69.84 -72.73 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.08 -12.97 -10.89 FeCO3 Sulfur -8.19 -3.30 4.88 S @@ -301,9 +302,9 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.426e-04 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.268e-04 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.452e-04 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.242e-04 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 Gypsum -2.01 -6.60 -4.58 0.000e+00 0 0.000e+00 Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 @@ -311,119 +312,119 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Elements Molality Moles - C 7.843e-04 7.843e-04 - Ca 9.269e-04 9.268e-04 + C 7.789e-04 7.789e-04 + Ca 9.242e-04 9.242e-04 Cl 5.000e-04 5.000e-04 - Fe 9.963e-09 9.963e-09 + Fe 9.984e-09 9.984e-09 Na 5.000e-04 5.000e-04 S 5.333e-04 5.333e-04 ----------------------------Description of solution---------------------------- pH = 8.170 Charge balance - pe = -4.286 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 254 + pe = -4.285 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 271 Density (g/cm³) = 0.99719 Volume (L) = 1.00298 - Viscosity (mPa s) = 0.89122 + Viscosity (mPa s) = 0.89164 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.608e-03 + Ionic strength (mol/kgw) = 3.605e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.870e-04 - Total CO2 (mol/kg) = 7.843e-04 + Total alkalinity (eq/kg) = 7.817e-04 + Total CO2 (mol/kg) = 7.789e-04 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110122e+02 - Total O = 5.551018e+01 + Total O = 5.551017e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.600e-06 1.498e-06 -5.796 -5.825 -0.029 -4.08 - H+ 7.174e-09 6.757e-09 -8.144 -8.170 -0.026 0.00 + OH- 1.598e-06 1.496e-06 -5.796 -5.825 -0.029 -4.08 + H+ 7.182e-09 6.764e-09 -8.144 -8.170 -0.026 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.208e-12 - CH4 2.208e-12 2.210e-12 -11.656 -11.656 0.000 35.46 -C(4) 7.843e-04 - HCO3- 7.549e-04 7.083e-04 -3.122 -3.150 -0.028 24.59 +C(-4) 2.213e-12 + CH4 2.213e-12 2.215e-12 -11.655 -11.655 0.000 35.46 +C(4) 7.789e-04 + HCO3- 7.540e-04 7.075e-04 -3.123 -3.150 -0.028 24.61 CO2 1.075e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - CaHCO3+ 6.484e-06 6.087e-06 -5.188 -5.216 -0.027 9.69 - CO3-2 6.344e-06 4.916e-06 -5.198 -5.308 -0.111 -3.95 + CO3-2 6.329e-06 4.905e-06 -5.199 -5.309 -0.111 -3.82 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - NaHCO3 2.211e-07 2.215e-07 -6.655 -6.655 0.001 28.00 - FeCO3 7.346e-10 7.352e-10 -9.134 -9.134 0.000 (0) - FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0) + CaHCO3+ 1.962e-06 1.842e-06 -5.707 -5.735 -0.027 122.66 + NaHCO3 2.864e-07 2.869e-07 -6.543 -6.542 0.001 31.73 + FeCO3 7.348e-10 7.354e-10 -9.134 -9.133 0.000 (0) + FeHCO3+ 4.720e-10 4.422e-10 -9.326 -9.354 -0.028 (0) (CO2)2 2.124e-12 2.125e-12 -11.673 -11.673 0.000 68.87 -Ca 9.269e-04 - Ca+2 8.697e-04 6.736e-04 -3.061 -3.172 -0.111 -18.05 - CaSO4 4.511e-05 4.515e-05 -4.346 -4.345 0.000 7.50 - CaHCO3+ 6.484e-06 6.087e-06 -5.188 -5.216 -0.027 9.69 +Ca 9.242e-04 + Ca+2 8.716e-04 6.752e-04 -3.060 -3.171 -0.111 -18.05 + CaSO4 4.502e-05 4.506e-05 -4.347 -4.346 0.000 7.50 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.766e-08 1.654e-08 -7.753 -7.781 -0.028 (0) - CaHSO4+ 2.141e-12 2.005e-12 -11.669 -11.698 -0.028 (0) + CaHCO3+ 1.962e-06 1.842e-06 -5.707 -5.735 -0.027 122.66 + CaOH+ 1.768e-08 1.656e-08 -7.753 -7.781 -0.028 (0) + CaHSO4+ 2.139e-12 2.003e-12 -11.670 -11.698 -0.028 (0) Cl 5.000e-04 Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10 - FeCl+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0) - HCl 1.086e-12 1.090e-12 -11.964 -11.963 0.002 (0) - FeCl+2 5.639e-28 4.362e-28 -27.249 -27.360 -0.112 (0) - FeCl2+ 9.728e-31 9.123e-31 -30.012 -30.040 -0.028 (0) - FeCl3 4.268e-35 4.272e-35 -34.370 -34.369 0.000 (0) -Fe(2) 9.963e-09 - Fe+2 8.024e-09 6.234e-09 -8.096 -8.205 -0.110 -22.04 - FeCO3 7.346e-10 7.352e-10 -9.134 -9.134 0.000 (0) - FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0) - FeSO4 4.176e-10 4.179e-10 -9.379 -9.379 0.000 18.97 - FeOH+ 3.111e-10 2.918e-10 -9.507 -9.535 -0.028 (0) - FeCl+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0) - Fe(OH)2 3.672e-13 3.675e-13 -12.435 -12.435 0.000 (0) - Fe(OH)3- 2.155e-15 2.021e-15 -14.667 -14.694 -0.028 (0) - FeHSO4+ 1.981e-17 1.856e-17 -16.703 -16.731 -0.028 (0) - Fe(HS)2 5.026e-18 5.030e-18 -17.299 -17.298 0.000 (0) - Fe(HS)3- 5.563e-25 5.211e-25 -24.255 -24.283 -0.028 (0) + FeCl+ 4.312e-12 4.040e-12 -11.365 -11.394 -0.028 (0) + HCl 1.087e-12 1.091e-12 -11.964 -11.962 0.002 (0) + FeCl+2 5.659e-28 4.377e-28 -27.247 -27.359 -0.111 (0) + FeCl2+ 9.762e-31 9.155e-31 -30.010 -30.038 -0.028 (0) + FeCl3 4.283e-35 4.287e-35 -34.368 -34.368 0.000 (0) +Fe(2) 9.984e-09 + Fe+2 8.044e-09 6.251e-09 -8.095 -8.204 -0.110 -22.04 + FeCO3 7.348e-10 7.354e-10 -9.134 -9.133 0.000 (0) + FeHCO3+ 4.720e-10 4.422e-10 -9.326 -9.354 -0.028 (0) + FeSO4 4.168e-10 4.171e-10 -9.380 -9.380 0.000 18.97 + FeOH+ 3.116e-10 2.922e-10 -9.506 -9.534 -0.028 (0) + FeCl+ 4.312e-12 4.040e-12 -11.365 -11.394 -0.028 (0) + Fe(OH)2 3.673e-13 3.676e-13 -12.435 -12.435 0.000 (0) + Fe(OH)3- 2.153e-15 2.019e-15 -14.667 -14.695 -0.028 (0) + FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0) + Fe(HS)2 5.029e-18 5.033e-18 -17.299 -17.298 0.000 (0) + Fe(HS)3- 5.560e-25 5.209e-25 -24.255 -24.283 -0.028 (0) Fe(3) 3.302e-14 Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0) - Fe(OH)4- 3.962e-15 3.717e-15 -14.402 -14.430 -0.028 (0) - Fe(OH)2+ 1.540e-15 1.445e-15 -14.813 -14.840 -0.028 (0) - FeOH+2 3.811e-20 2.948e-20 -19.419 -19.531 -0.112 (0) - FeSO4+ 1.360e-25 1.275e-25 -24.867 -24.894 -0.028 (0) - Fe+3 5.289e-26 3.085e-26 -25.277 -25.511 -0.234 (0) - Fe(SO4)2- 1.122e-27 1.051e-27 -26.950 -26.978 -0.028 (0) - FeCl+2 5.639e-28 4.362e-28 -27.249 -27.360 -0.112 (0) - FeCl2+ 9.728e-31 9.123e-31 -30.012 -30.040 -0.028 (0) + Fe(OH)4- 3.957e-15 3.713e-15 -14.403 -14.430 -0.028 (0) + Fe(OH)2+ 1.541e-15 1.446e-15 -14.812 -14.840 -0.028 (0) + FeOH+2 3.819e-20 2.955e-20 -19.418 -19.530 -0.111 (0) + FeSO4+ 1.358e-25 1.274e-25 -24.867 -24.895 -0.028 (0) + Fe+3 5.307e-26 3.096e-26 -25.275 -25.509 -0.234 (0) + Fe(SO4)2- 1.116e-27 1.046e-27 -26.952 -26.981 -0.028 (0) + FeCl+2 5.659e-28 4.377e-28 -27.247 -27.359 -0.111 (0) + FeCl2+ 9.762e-31 9.155e-31 -30.010 -30.038 -0.028 (0) FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0) - FeCl3 4.268e-35 4.272e-35 -34.370 -34.369 0.000 (0) - Fe2(OH)2+4 6.646e-38 2.339e-38 -37.177 -37.631 -0.454 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -49.443 -50.151 -0.709 (0) -H(0) 2.406e-11 - H2 1.203e-11 1.204e-11 -10.920 -10.919 0.000 28.61 + FeCl3 4.283e-35 4.287e-35 -34.368 -34.368 0.000 (0) + Fe2(OH)2+4 6.674e-38 2.350e-38 -37.176 -37.629 -0.453 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -49.440 -50.149 -0.708 (0) +H(0) 2.407e-11 + H2 1.204e-11 1.205e-11 -10.920 -10.919 0.000 28.61 Na 5.000e-04 - Na+ 4.990e-04 4.678e-04 -3.302 -3.330 -0.028 -1.44 - NaSO4- 7.392e-07 6.889e-07 -6.131 -6.162 -0.031 14.65 - NaHCO3 2.211e-07 2.215e-07 -6.655 -6.655 0.001 28.00 - NaOH 7.002e-20 7.008e-20 -19.155 -19.154 0.000 (0) + Na+ 4.967e-04 4.656e-04 -3.304 -3.332 -0.028 -1.44 + NaSO4- 3.031e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09 + NaHCO3 2.864e-07 2.869e-07 -6.543 -6.542 0.001 31.73 + NaOH 6.961e-20 6.967e-20 -19.157 -19.157 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.542 -70.541 0.000 30.40 -S(-2) 1.073e-09 - HS- 1.016e-09 9.515e-10 -8.993 -9.022 -0.029 20.63 - H2S 5.616e-11 5.621e-11 -10.251 -10.250 0.000 36.27 - S-2 2.199e-14 1.701e-14 -13.658 -13.769 -0.112 (0) - Fe(HS)2 5.026e-18 5.030e-18 -17.299 -17.298 0.000 (0) - (H2S)2 1.663e-22 1.665e-22 -21.779 -21.779 0.000 30.09 - Fe(HS)3- 5.563e-25 5.211e-25 -24.255 -24.283 -0.028 (0) + O2 0.000e+00 0.000e+00 -70.542 -70.542 0.000 30.40 +S(-2) 1.071e-09 + HS- 1.015e-09 9.505e-10 -8.993 -9.022 -0.029 20.63 + H2S 5.617e-11 5.622e-11 -10.251 -10.250 0.000 36.27 + S-2 2.194e-14 1.697e-14 -13.659 -13.770 -0.111 (0) + Fe(HS)2 5.029e-18 5.033e-18 -17.299 -17.298 0.000 (0) + (H2S)2 1.664e-22 1.665e-22 -21.779 -21.779 0.000 30.09 + Fe(HS)3- 5.560e-25 5.209e-25 -24.255 -24.283 -0.028 (0) S(6) 5.333e-04 - SO4-2 4.875e-04 3.769e-04 -3.312 -3.424 -0.112 14.90 - CaSO4 4.511e-05 4.515e-05 -4.346 -4.345 0.000 7.50 - NaSO4- 7.392e-07 6.889e-07 -6.131 -6.162 -0.031 14.65 - FeSO4 4.176e-10 4.179e-10 -9.379 -9.379 0.000 18.97 - HSO4- 2.643e-10 2.476e-10 -9.578 -9.606 -0.028 40.30 - CaHSO4+ 2.141e-12 2.005e-12 -11.669 -11.698 -0.028 (0) - FeHSO4+ 1.981e-17 1.856e-17 -16.703 -16.731 -0.028 (0) - FeSO4+ 1.360e-25 1.275e-25 -24.867 -24.894 -0.028 (0) - Fe(SO4)2- 1.122e-27 1.051e-27 -26.950 -26.978 -0.028 (0) + SO4-2 4.853e-04 3.753e-04 -3.314 -3.426 -0.112 16.58 + CaSO4 4.502e-05 4.506e-05 -4.347 -4.346 0.000 7.50 + NaSO4- 3.031e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09 + FeSO4 4.168e-10 4.171e-10 -9.380 -9.380 0.000 18.97 + HSO4- 2.635e-10 2.468e-10 -9.579 -9.608 -0.028 40.30 + CaHSO4+ 2.139e-12 2.003e-12 -11.670 -11.698 -0.028 (0) + FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0) + FeSO4+ 1.358e-25 1.274e-25 -24.867 -24.895 -0.028 (0) + Fe(SO4)2- 1.116e-27 1.046e-27 -26.952 -26.981 -0.028 (0) FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0) ------------------------------Saturation indices------------------------------- @@ -433,11 +434,11 @@ S(6) 5.333e-04 Anhydrite -2.32 -6.60 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -8.85 -11.66 -2.80 CH4 + CH4(g) -8.85 -11.65 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.14 -9.06 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -2.01 -6.60 -4.58 CaSO4:2H2O H2(g) -7.82 -10.92 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -446,12 +447,12 @@ S(6) 5.333e-04 Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.41 -9.06 -4.65 FeS Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O - Mirabilite -8.84 -10.08 -1.24 Na2SO4:10H2O + Mirabilite -8.85 -10.09 -1.24 Na2SO4:10H2O O2(g) -67.65 -70.54 -2.89 O2 Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.62 -13.51 -10.89 FeCO3 Sulfur -7.36 -2.48 4.88 S - Thenardite -9.78 -10.08 -0.30 Na2SO4 + Thenardite -9.79 -10.09 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -483,157 +484,157 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.396e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.936e-03 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 -Gypsum -1.05 -5.63 -4.58 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.401e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.932e-03 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 +Gypsum -1.05 -5.64 -4.58 0.000e+00 0 0.000e+00 Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.395e-04 5.395e-04 - Ca 2.936e-03 2.936e-03 + C 5.312e-04 5.312e-04 + Ca 2.932e-03 2.932e-03 Cl 2.500e-03 2.500e-03 - Fe 2.149e-08 2.149e-08 + Fe 2.155e-08 2.155e-08 Na 2.500e-03 2.500e-03 S 2.667e-03 2.667e-03 ----------------------------Description of solution---------------------------- - pH = 7.980 Charge balance + pH = 7.979 Charge balance pe = -3.966 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 863 - Density (g/cm³) = 0.99755 + Specific Conductance (µS/cm, 25°C) = 913 + Density (g/cm³) = 0.99754 Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89264 + Viscosity (mPa s) = 0.89302 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.225e-02 + Ionic strength (mol/kgw) = 1.219e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.386e-04 - Total CO2 (mol/kg) = 5.395e-04 + Total alkalinity (eq/kg) = 5.303e-04 + Total CO2 (mol/kg) = 5.312e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.151e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 26 Total H = 1.110111e+02 - Total O = 5.551757e+01 + Total O = 5.551754e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.083e-06 9.654e-07 -5.965 -6.015 -0.050 -4.02 - H+ 1.156e-08 1.048e-08 -7.937 -7.980 -0.043 0.00 + OH- 1.081e-06 9.635e-07 -5.966 -6.016 -0.050 -4.02 + H+ 1.158e-08 1.050e-08 -7.936 -7.979 -0.042 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.067e-13 - CH4 2.067e-13 2.073e-13 -12.685 -12.683 0.001 35.46 -C(4) 5.395e-04 - HCO3- 5.089e-04 4.565e-04 -3.293 -3.341 -0.047 24.67 +C(-4) 2.093e-13 + CH4 2.093e-13 2.099e-13 -12.679 -12.678 0.001 35.46 +C(4) 5.312e-04 + HCO3- 5.077e-04 4.556e-04 -3.294 -3.341 -0.047 24.66 CO2 1.074e-05 1.076e-05 -4.969 -4.968 0.001 34.43 - CaHCO3+ 1.051e-05 9.443e-06 -4.979 -5.025 -0.046 9.73 - CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 3.154e-06 2.042e-06 -5.501 -5.690 -0.189 -3.73 - NaHCO3 6.745e-07 6.789e-07 -6.171 -6.168 0.003 28.00 - FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0) - FeCO3 5.454e-10 5.470e-10 -9.263 -9.262 0.001 (0) + CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CaHCO3+ 3.182e-06 2.861e-06 -5.497 -5.543 -0.046 122.70 + CO3-2 3.139e-06 2.034e-06 -5.503 -5.692 -0.188 -3.63 + NaHCO3 8.629e-07 8.678e-07 -6.064 -6.062 0.002 31.73 + FeHCO3+ 5.724e-10 5.115e-10 -9.242 -9.291 -0.049 (0) + FeCO3 5.463e-10 5.478e-10 -9.263 -9.261 0.001 (0) (CO2)2 2.119e-12 2.125e-12 -11.674 -11.673 0.001 68.87 -Ca 2.936e-03 - Ca+2 2.506e-03 1.621e-03 -2.601 -2.790 -0.189 -17.90 - CaSO4 4.140e-04 4.152e-04 -3.383 -3.382 0.001 7.50 - CaHCO3+ 1.051e-05 9.443e-06 -4.979 -5.025 -0.046 9.73 - CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.873e-08 2.567e-08 -7.542 -7.591 -0.049 (0) - CaHSO4+ 3.202e-11 2.861e-11 -10.495 -10.544 -0.049 (0) +Ca 2.932e-03 + Ca+2 2.514e-03 1.628e-03 -2.600 -2.788 -0.189 -17.90 + CaSO4 4.092e-04 4.104e-04 -3.388 -3.387 0.001 7.50 + CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CaHCO3+ 3.182e-06 2.861e-06 -5.497 -5.543 -0.046 122.70 + CaOH+ 2.878e-08 2.572e-08 -7.541 -7.590 -0.049 (0) + CaHSO4+ 3.171e-11 2.833e-11 -10.499 -10.548 -0.049 (0) Cl 2.500e-03 Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15 - FeCl+ 3.846e-11 3.436e-11 -10.415 -10.464 -0.049 (0) - HCl 7.956e-12 8.052e-12 -11.099 -11.094 0.005 (0) - FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0) - FeCl2+ 8.626e-29 7.728e-29 -28.064 -28.112 -0.048 (0) - FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0) -Fe(2) 2.149e-08 - Fe+2 1.711e-08 1.116e-08 -7.767 -7.952 -0.185 -21.90 - FeSO4 2.851e-09 2.859e-09 -8.545 -8.544 0.001 18.97 - FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0) - FeCO3 5.454e-10 5.470e-10 -9.263 -9.262 0.001 (0) - FeOH+ 3.759e-10 3.367e-10 -9.425 -9.473 -0.048 (0) - FeCl+ 3.846e-11 3.436e-11 -10.415 -10.464 -0.049 (0) - Fe(OH)2 2.726e-13 2.734e-13 -12.564 -12.563 0.001 (0) - Fe(OH)3- 1.082e-15 9.689e-16 -14.966 -15.014 -0.048 (0) - FeHSO4+ 2.205e-16 1.970e-16 -15.657 -15.706 -0.049 (0) - Fe(HS)2 2.775e-18 2.783e-18 -17.557 -17.555 0.001 (0) - Fe(HS)3- 1.794e-25 1.603e-25 -24.746 -24.795 -0.049 (0) + FeCl+ 3.868e-11 3.457e-11 -10.412 -10.461 -0.049 (0) + HCl 7.975e-12 8.070e-12 -11.098 -11.093 0.005 (0) + FeCl+2 1.211e-26 7.808e-27 -25.917 -26.107 -0.191 (0) + FeCl2+ 8.682e-29 7.779e-29 -28.061 -28.109 -0.048 (0) + FeCl3 1.730e-32 1.735e-32 -31.762 -31.761 0.001 (0) +Fe(2) 2.155e-08 + Fe+2 1.719e-08 1.123e-08 -7.765 -7.950 -0.185 -21.90 + FeSO4 2.822e-09 2.830e-09 -8.549 -8.548 0.001 18.97 + FeHCO3+ 5.724e-10 5.115e-10 -9.242 -9.291 -0.049 (0) + FeCO3 5.463e-10 5.478e-10 -9.263 -9.261 0.001 (0) + FeOH+ 3.772e-10 3.380e-10 -9.423 -9.471 -0.048 (0) + FeCl+ 3.868e-11 3.457e-11 -10.412 -10.461 -0.049 (0) + Fe(OH)2 2.730e-13 2.738e-13 -12.564 -12.563 0.001 (0) + Fe(OH)3- 1.081e-15 9.684e-16 -14.966 -15.014 -0.048 (0) + FeHSO4+ 2.186e-16 1.954e-16 -15.660 -15.709 -0.049 (0) + Fe(HS)2 2.784e-18 2.792e-18 -17.555 -17.554 0.001 (0) + Fe(HS)3- 1.797e-25 1.606e-25 -24.745 -24.794 -0.049 (0) Fe(3) 3.263e-14 Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 (0) - Fe(OH)4- 2.670e-15 2.396e-15 -14.573 -14.621 -0.047 (0) - Fe(OH)2+ 2.498e-15 2.241e-15 -14.602 -14.650 -0.047 (0) - FeOH+2 1.102e-19 7.095e-20 -18.958 -19.149 -0.191 (0) - FeSO4+ 2.031e-24 1.819e-24 -23.692 -23.740 -0.048 (0) - Fe+3 2.782e-25 1.152e-25 -24.556 -24.939 -0.383 (0) - Fe(SO4)2- 6.414e-26 5.731e-26 -25.193 -25.242 -0.049 (0) - FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0) - FeCl2+ 8.626e-29 7.728e-29 -28.064 -28.112 -0.048 (0) - FeHSO4+2 8.015e-32 5.106e-32 -31.096 -31.292 -0.196 (0) - FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0) - Fe2(OH)2+4 8.227e-37 1.355e-37 -36.085 -36.868 -0.783 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.974 -49.198 -1.224 (0) -H(0) 1.329e-11 - H2 6.643e-12 6.661e-12 -11.178 -11.176 0.001 28.61 + Fe(OH)4- 2.664e-15 2.391e-15 -14.574 -14.621 -0.047 (0) + Fe(OH)2+ 2.503e-15 2.246e-15 -14.602 -14.649 -0.047 (0) + FeOH+2 1.105e-19 7.124e-20 -18.957 -19.147 -0.191 (0) + FeSO4+ 2.011e-24 1.802e-24 -23.697 -23.744 -0.048 (0) + Fe+3 2.794e-25 1.159e-25 -24.554 -24.936 -0.382 (0) + Fe(SO4)2- 6.252e-26 5.587e-26 -25.204 -25.253 -0.049 (0) + FeCl+2 1.211e-26 7.808e-27 -25.917 -26.107 -0.191 (0) + FeCl2+ 8.682e-29 7.779e-29 -28.061 -28.109 -0.048 (0) + FeHSO4+2 7.946e-32 5.067e-32 -31.100 -31.295 -0.195 (0) + FeCl3 1.730e-32 1.735e-32 -31.762 -31.761 0.001 (0) + Fe2(OH)2+4 8.262e-37 1.366e-37 -36.083 -36.865 -0.782 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.972 -49.193 -1.221 (0) +H(0) 1.333e-11 + H2 6.663e-12 6.682e-12 -11.176 -11.175 0.001 28.61 Na 2.500e-03 - Na+ 2.485e-03 2.224e-03 -2.605 -2.653 -0.048 -1.36 - NaSO4- 1.425e-05 1.251e-05 -4.846 -4.903 -0.056 14.91 - NaHCO3 6.745e-07 6.789e-07 -6.171 -6.168 0.003 28.00 - NaOH 2.141e-19 2.147e-19 -18.669 -18.668 0.001 (0) + Na+ 2.443e-03 2.187e-03 -2.612 -2.660 -0.048 -1.36 + NaSO4- 5.622e-05 5.046e-05 -4.250 -4.297 -0.047 -14.46 + NaHCO3 8.629e-07 8.678e-07 -6.064 -6.062 0.002 31.73 + NaOH 2.101e-19 2.107e-19 -18.678 -18.676 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.029 -70.027 0.001 30.40 -S(-2) 6.419e-10 - HS- 5.935e-10 5.289e-10 -9.227 -9.277 -0.050 20.68 - H2S 4.834e-11 4.847e-11 -10.316 -10.315 0.001 36.27 - S-2 9.463e-15 6.094e-15 -14.024 -14.215 -0.191 (0) - Fe(HS)2 2.775e-18 2.783e-18 -17.557 -17.555 0.001 (0) - (H2S)2 1.235e-22 1.238e-22 -21.908 -21.907 0.001 30.09 - Fe(HS)3- 1.794e-25 1.603e-25 -24.746 -24.795 -0.049 (0) + O2 0.000e+00 0.000e+00 -70.031 -70.030 0.001 30.40 +S(-2) 6.410e-10 + HS- 5.926e-10 5.282e-10 -9.227 -9.277 -0.050 20.68 + H2S 4.837e-11 4.851e-11 -10.315 -10.314 0.001 36.27 + S-2 9.422e-15 6.074e-15 -14.026 -14.217 -0.191 (0) + Fe(HS)2 2.784e-18 2.792e-18 -17.555 -17.554 0.001 (0) + (H2S)2 1.237e-22 1.240e-22 -21.908 -21.907 0.001 30.09 + Fe(HS)3- 1.797e-25 1.606e-25 -24.745 -24.794 -0.049 (0) S(6) 2.667e-03 - SO4-2 2.238e-03 1.440e-03 -2.650 -2.842 -0.192 15.09 - CaSO4 4.140e-04 4.152e-04 -3.383 -3.382 0.001 7.50 - NaSO4- 1.425e-05 1.251e-05 -4.846 -4.903 -0.056 14.91 - FeSO4 2.851e-09 2.859e-09 -8.545 -8.544 0.001 18.97 - HSO4- 1.643e-09 1.467e-09 -8.784 -8.833 -0.049 40.35 - CaHSO4+ 3.202e-11 2.861e-11 -10.495 -10.544 -0.049 (0) - FeHSO4+ 2.205e-16 1.970e-16 -15.657 -15.706 -0.049 (0) - FeSO4+ 2.031e-24 1.819e-24 -23.692 -23.740 -0.048 (0) - Fe(SO4)2- 6.414e-26 5.731e-26 -25.193 -25.242 -0.049 (0) - FeHSO4+2 8.015e-32 5.106e-32 -31.096 -31.292 -0.196 (0) + SO4-2 2.201e-03 1.417e-03 -2.657 -2.848 -0.191 18.23 + CaSO4 4.092e-04 4.104e-04 -3.388 -3.387 0.001 7.50 + NaSO4- 5.622e-05 5.046e-05 -4.250 -4.297 -0.047 -14.46 + FeSO4 2.822e-09 2.830e-09 -8.549 -8.548 0.001 18.97 + HSO4- 1.620e-09 1.447e-09 -8.791 -8.839 -0.049 40.35 + CaHSO4+ 3.171e-11 2.833e-11 -10.499 -10.548 -0.049 (0) + FeHSO4+ 2.186e-16 1.954e-16 -15.660 -15.709 -0.049 (0) + FeSO4+ 2.011e-24 1.802e-24 -23.697 -23.744 -0.048 (0) + Fe(SO4)2- 6.252e-26 5.587e-26 -25.204 -25.253 -0.049 (0) + FeHSO4+2 7.946e-32 5.067e-32 -31.100 -31.295 -0.195 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.35 -5.63 -4.28 CaSO4 + Anhydrite -1.36 -5.64 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -9.88 -12.68 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.33 -9.25 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -1.05 -5.63 -4.58 CaSO4:2H2O - H2(g) -8.08 -11.18 -3.10 H2 + Goethite -0.00 -1.00 -1.00 FeOOH + Gypsum -1.05 -5.64 -4.58 CaSO4:2H2O + H2(g) -8.07 -11.18 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.32 -17.26 -7.94 H2S - Halite -6.87 -5.30 1.57 NaCl + Halite -6.88 -5.31 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.60 -9.25 -4.65 FeS - Melanterite -8.59 -10.79 -2.21 FeSO4:7H2O - Mirabilite -6.91 -8.15 -1.24 Na2SO4:10H2O - O2(g) -67.13 -70.03 -2.89 O2 + Melanterite -8.59 -10.80 -2.21 FeSO4:7H2O + Mirabilite -6.93 -8.17 -1.24 Na2SO4:10H2O + O2(g) -67.14 -70.03 -2.89 O2 Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.75 -13.64 -10.89 FeCO3 Sulfur -7.17 -2.29 4.88 S - Thenardite -7.85 -8.15 -0.30 Na2SO4 + Thenardite -7.87 -8.17 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -665,157 +666,157 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.107e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.558e-03 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 -Gypsum -0.63 -5.22 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.112e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.552e-03 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 +Gypsum -0.64 -5.22 -4.58 0.000e+00 0 0.000e+00 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.511e-04 4.511e-04 - Ca 5.558e-03 5.558e-03 + C 4.402e-04 4.402e-04 + Ca 5.553e-03 5.552e-03 Cl 5.000e-03 5.000e-03 - Fe 3.488e-08 3.488e-08 + Fe 3.499e-08 3.499e-08 Na 5.000e-03 5.000e-03 S 5.333e-03 5.333e-03 ----------------------------Description of solution---------------------------- - pH = 7.881 Charge balance + pH = 7.879 Charge balance pe = -3.812 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1564 - Density (g/cm³) = 0.99801 - Volume (L) = 1.00303 - Viscosity (mPa s) = 0.89416 + Specific Conductance (µS/cm, 25°C) = 1657 + Density (g/cm³) = 0.99799 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89443 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.256e-02 + Ionic strength (mol/kgw) = 2.237e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.491e-04 - Total CO2 (mol/kg) = 4.511e-04 + Total alkalinity (eq/kg) = 4.382e-04 + Total CO2 (mol/kg) = 4.402e-04 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110098e+02 - Total O = 5.552734e+01 + Total O = 5.552732e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 8.939e-07 7.690e-07 -6.049 -6.114 -0.065 -3.97 - H+ 1.487e-08 1.316e-08 -7.828 -7.881 -0.053 0.00 + OH- 8.902e-07 7.663e-07 -6.051 -6.116 -0.065 -3.97 + H+ 1.491e-08 1.320e-08 -7.826 -7.879 -0.053 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 -C(-4) 7.410e-14 - CH4 7.410e-14 7.448e-14 -13.130 -13.128 0.002 35.46 -C(4) 4.511e-04 - HCO3- 4.180e-04 3.636e-04 -3.379 -3.439 -0.060 24.74 - CaHCO3+ 1.358e-05 1.185e-05 -4.867 -4.926 -0.059 9.76 +C(-4) 7.558e-14 + CH4 7.558e-14 7.597e-14 -13.122 -13.119 0.002 35.46 +C(4) 4.402e-04 + HCO3- 4.163e-04 3.623e-04 -3.381 -3.441 -0.060 24.70 CO2 1.072e-05 1.076e-05 -4.970 -4.968 0.001 34.43 - CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 - CO3-2 2.263e-06 1.296e-06 -5.645 -5.887 -0.242 -3.56 - NaHCO3 1.031e-06 1.044e-06 -5.987 -5.981 0.005 28.00 - FeHCO3+ 6.511e-10 5.630e-10 -9.186 -9.250 -0.063 (0) - FeCO3 4.789e-10 4.814e-10 -9.320 -9.318 0.002 (0) + CaCO3 5.535e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 + CaHCO3+ 4.119e-06 3.596e-06 -5.385 -5.444 -0.059 122.72 + CO3-2 2.242e-06 1.287e-06 -5.649 -5.890 -0.241 -3.47 + NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.004 31.73 + FeHCO3+ 6.547e-10 5.664e-10 -9.184 -9.247 -0.063 (0) + FeCO3 4.801e-10 4.825e-10 -9.319 -9.316 0.002 (0) (CO2)2 2.114e-12 2.125e-12 -11.675 -11.673 0.002 68.87 -Ca 5.558e-03 - Ca+2 4.461e-03 2.555e-03 -2.351 -2.593 -0.242 -17.79 - CaSO4 1.078e-03 1.083e-03 -2.967 -2.965 0.002 7.50 - CaHCO3+ 1.358e-05 1.185e-05 -4.867 -4.926 -0.059 9.76 - CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 - CaOH+ 3.726e-08 3.222e-08 -7.429 -7.492 -0.063 (0) - CaHSO4+ 1.084e-10 9.369e-11 -9.965 -10.028 -0.063 (0) +Ca 5.553e-03 + Ca+2 4.485e-03 2.573e-03 -2.348 -2.590 -0.241 -17.79 + CaSO4 1.058e-03 1.064e-03 -2.975 -2.973 0.002 7.50 + CaCO3 5.535e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 + CaHCO3+ 4.119e-06 3.596e-06 -5.385 -5.444 -0.059 122.72 + CaOH+ 3.737e-08 3.233e-08 -7.427 -7.490 -0.063 (0) + CaHSO4+ 1.067e-10 9.230e-11 -9.972 -10.035 -0.063 (0) Cl 5.000e-03 - Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19 - FeCl+ 1.065e-10 9.209e-11 -9.973 -10.036 -0.063 (0) - HCl 1.910e-11 1.953e-11 -10.719 -10.709 0.010 (0) - FeCl+2 5.223e-26 2.966e-26 -25.282 -25.528 -0.246 (0) - FeCl2+ 6.577e-28 5.709e-28 -27.182 -27.243 -0.061 (0) - FeCl3 2.447e-31 2.460e-31 -30.611 -30.609 0.002 (0) -Fe(2) 3.488e-08 - Fe+2 2.668e-08 1.548e-08 -7.574 -7.810 -0.236 -21.80 - FeSO4 6.531e-09 6.565e-09 -8.185 -8.183 0.002 18.97 - FeHCO3+ 6.511e-10 5.630e-10 -9.186 -9.250 -0.063 (0) - FeCO3 4.789e-10 4.814e-10 -9.320 -9.318 0.002 (0) - FeOH+ 4.285e-10 3.720e-10 -9.368 -9.429 -0.061 (0) - FeCl+ 1.065e-10 9.209e-11 -9.973 -10.036 -0.063 (0) - Fe(OH)2 2.393e-13 2.406e-13 -12.621 -12.619 0.002 (0) - Fe(OH)3- 7.823e-16 6.790e-16 -15.107 -15.168 -0.061 (0) - FeHSO4+ 6.566e-16 5.677e-16 -15.183 -15.246 -0.063 (0) - Fe(HS)2 2.144e-18 2.155e-18 -17.669 -17.667 0.002 (0) - Fe(HS)3- 1.072e-25 9.273e-26 -24.970 -25.033 -0.063 (0) + Cl- 5.000e-03 4.311e-03 -2.301 -2.365 -0.064 18.18 + FeCl+ 1.075e-10 9.302e-11 -9.968 -10.031 -0.063 (0) + HCl 1.919e-11 1.961e-11 -10.717 -10.708 0.010 (0) + FeCl+2 5.272e-26 2.999e-26 -25.278 -25.523 -0.245 (0) + FeCl2+ 6.651e-28 5.776e-28 -27.177 -27.238 -0.061 (0) + FeCl3 2.478e-31 2.490e-31 -30.606 -30.604 0.002 (0) +Fe(2) 3.499e-08 + Fe+2 2.689e-08 1.563e-08 -7.570 -7.806 -0.236 -21.80 + FeSO4 6.427e-09 6.460e-09 -8.192 -8.190 0.002 18.97 + FeHCO3+ 6.547e-10 5.664e-10 -9.184 -9.247 -0.063 (0) + FeCO3 4.801e-10 4.825e-10 -9.319 -9.316 0.002 (0) + FeOH+ 4.309e-10 3.742e-10 -9.366 -9.427 -0.061 (0) + FeCl+ 1.075e-10 9.302e-11 -9.968 -10.031 -0.063 (0) + Fe(OH)2 2.399e-13 2.411e-13 -12.620 -12.618 0.002 (0) + Fe(OH)3- 7.810e-16 6.783e-16 -15.107 -15.169 -0.061 (0) + FeHSO4+ 6.481e-16 5.607e-16 -15.188 -15.251 -0.063 (0) + Fe(HS)2 2.154e-18 2.165e-18 -17.667 -17.664 0.002 (0) + Fe(HS)3- 1.075e-25 9.297e-26 -24.969 -25.032 -0.063 (0) Fe(3) 3.282e-14 Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0) - Fe(OH)2+ 3.233e-15 2.813e-15 -14.490 -14.551 -0.060 (0) - Fe(OH)4- 2.193e-15 1.908e-15 -14.659 -14.719 -0.060 (0) - FeOH+2 1.969e-19 1.118e-19 -18.706 -18.952 -0.246 (0) - FeSO4+ 6.864e-24 5.959e-24 -23.163 -23.225 -0.061 (0) - Fe+3 6.842e-25 2.279e-25 -24.165 -24.642 -0.477 (0) - Fe(SO4)2- 3.595e-25 3.109e-25 -24.444 -24.507 -0.063 (0) - FeCl+2 5.223e-26 2.966e-26 -25.282 -25.528 -0.246 (0) - FeCl2+ 6.577e-28 5.709e-28 -27.182 -27.243 -0.061 (0) - FeHSO4+2 3.756e-31 2.099e-31 -30.425 -30.678 -0.253 (0) - FeCl3 2.447e-31 2.460e-31 -30.611 -30.609 0.002 (0) - Fe2(OH)2+4 3.446e-36 3.365e-37 -35.463 -36.473 -1.010 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.125 -48.704 -1.579 (0) -H(0) 1.026e-11 - H2 5.130e-12 5.157e-12 -11.290 -11.288 0.002 28.61 + Fe(OH)2+ 3.243e-15 2.823e-15 -14.489 -14.549 -0.060 (0) + Fe(OH)4- 2.184e-15 1.901e-15 -14.661 -14.721 -0.060 (0) + FeOH+2 1.979e-19 1.126e-19 -18.703 -18.948 -0.245 (0) + FeSO4+ 6.759e-24 5.870e-24 -23.170 -23.231 -0.061 (0) + Fe+3 6.894e-25 2.304e-25 -24.162 -24.638 -0.476 (0) + Fe(SO4)2- 3.451e-25 2.985e-25 -24.462 -24.525 -0.063 (0) + FeCl+2 5.272e-26 2.999e-26 -25.278 -25.523 -0.245 (0) + FeCl2+ 6.651e-28 5.776e-28 -27.177 -27.238 -0.061 (0) + FeHSO4+2 3.706e-31 2.076e-31 -30.431 -30.683 -0.252 (0) + FeCl3 2.478e-31 2.490e-31 -30.606 -30.604 0.002 (0) + Fe2(OH)2+4 3.468e-36 3.413e-37 -35.460 -36.467 -1.007 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.123 -48.696 -1.573 (0) +H(0) 1.031e-11 + H2 5.156e-12 5.183e-12 -11.288 -11.285 0.002 28.61 Na 5.000e-03 - Na+ 4.951e-03 4.293e-03 -2.305 -2.367 -0.062 -1.31 - NaSO4- 4.771e-05 3.999e-05 -4.321 -4.398 -0.077 15.13 - NaHCO3 1.031e-06 1.044e-06 -5.987 -5.981 0.005 28.00 - NaOH 3.285e-19 3.302e-19 -18.484 -18.481 0.002 (0) + Na+ 4.817e-03 4.179e-03 -2.317 -2.379 -0.062 -1.31 + NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22 + NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.004 31.73 + NaOH 3.186e-19 3.202e-19 -18.497 -18.495 0.002 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.807 -69.805 0.002 30.40 -S(-2) 5.046e-10 - HS- 4.593e-10 3.952e-10 -9.338 -9.403 -0.065 20.71 - H2S 4.522e-11 4.546e-11 -10.345 -10.342 0.002 36.27 - S-2 6.389e-15 3.628e-15 -14.195 -14.440 -0.246 (0) - Fe(HS)2 2.144e-18 2.155e-18 -17.669 -17.667 0.002 (0) - (H2S)2 1.083e-22 1.089e-22 -21.965 -21.963 0.002 30.09 - Fe(HS)3- 1.072e-25 9.273e-26 -24.970 -25.033 -0.063 (0) + O2 0.000e+00 0.000e+00 -69.812 -69.809 0.002 30.40 +S(-2) 5.033e-10 + HS- 4.580e-10 3.943e-10 -9.339 -9.404 -0.065 20.71 + H2S 4.528e-11 4.552e-11 -10.344 -10.342 0.002 36.27 + S-2 6.339e-15 3.607e-15 -14.198 -14.443 -0.245 (0) + Fe(HS)2 2.154e-18 2.165e-18 -17.667 -17.664 0.002 (0) + (H2S)2 1.086e-22 1.092e-22 -21.964 -21.962 0.002 30.09 + Fe(HS)3- 1.075e-25 9.297e-26 -24.969 -25.032 -0.063 (0) S(6) 5.333e-03 - SO4-2 4.208e-03 2.384e-03 -2.376 -2.623 -0.247 15.24 - CaSO4 1.078e-03 1.083e-03 -2.967 -2.965 0.002 7.50 - NaSO4- 4.771e-05 3.999e-05 -4.321 -4.398 -0.077 15.13 - FeSO4 6.531e-09 6.565e-09 -8.185 -8.183 0.002 18.97 - HSO4- 3.528e-09 3.050e-09 -8.453 -8.516 -0.063 40.39 - CaHSO4+ 1.084e-10 9.369e-11 -9.965 -10.028 -0.063 (0) - FeHSO4+ 6.566e-16 5.677e-16 -15.183 -15.246 -0.063 (0) - FeSO4+ 6.864e-24 5.959e-24 -23.163 -23.225 -0.061 (0) - Fe(SO4)2- 3.595e-25 3.109e-25 -24.444 -24.507 -0.063 (0) - FeHSO4+2 3.756e-31 2.099e-31 -30.425 -30.678 -0.253 (0) + SO4-2 4.094e-03 2.324e-03 -2.388 -2.634 -0.246 19.46 + CaSO4 1.058e-03 1.064e-03 -2.975 -2.973 0.002 7.50 + NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22 + FeSO4 6.427e-09 6.460e-09 -8.192 -8.190 0.002 18.97 + HSO4- 3.449e-09 2.984e-09 -8.462 -8.525 -0.063 40.39 + CaHSO4+ 1.067e-10 9.230e-11 -9.972 -10.035 -0.063 (0) + FeHSO4+ 6.481e-16 5.607e-16 -15.188 -15.251 -0.063 (0) + FeSO4+ 6.759e-24 5.870e-24 -23.170 -23.231 -0.061 (0) + Fe(SO4)2- 3.451e-25 2.985e-25 -24.462 -24.525 -0.063 (0) + FeHSO4+2 3.706e-31 2.076e-31 -30.431 -30.683 -0.252 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.94 -5.22 -4.28 CaSO4 + Anhydrite -0.95 -5.22 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.33 -13.13 -2.80 CH4 + CH4(g) -10.32 -13.12 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.42 -9.33 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -0.63 -5.22 -4.58 CaSO4:2H2O - H2(g) -8.19 -11.29 -3.10 H2 + Goethite -0.00 -1.00 -1.00 FeOOH + Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O + H2(g) -8.18 -11.29 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.35 -17.28 -7.94 H2S - Halite -6.30 -4.73 1.57 NaCl + Halite -6.31 -4.74 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.68 -9.33 -4.65 FeS - Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O - Mirabilite -6.12 -7.36 -1.24 Na2SO4:10H2O - O2(g) -66.91 -69.81 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Melanterite -8.23 -10.44 -2.21 FeSO4:7H2O + Mirabilite -6.15 -7.39 -1.24 Na2SO4:10H2O + O2(g) -66.92 -69.81 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.81 -13.70 -10.89 FeCO3 - Sulfur -7.09 -2.20 4.88 S - Thenardite -7.06 -7.36 -0.30 Na2SO4 + Sulfur -7.09 -2.21 4.88 S + Thenardite -7.09 -7.39 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -847,157 +848,157 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.582e-02 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.583e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.617e-02 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 -Gypsum -0.01 -4.59 -4.58 0.000e+00 0 0.000e+00 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 +Gypsum -0.03 -4.61 -4.58 0.000e+00 0 0.000e+00 Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.509e-04 3.509e-04 - Ca 1.618e-02 1.617e-02 + C 3.341e-04 3.340e-04 + Ca 1.617e-02 1.617e-02 Cl 1.500e-02 1.500e-02 - Fe 8.187e-08 8.187e-08 + Fe 8.228e-08 8.227e-08 Na 1.500e-02 1.500e-02 S 1.600e-02 1.600e-02 ----------------------------Description of solution---------------------------- - pH = 7.725 Charge balance - pe = -3.573 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 4079 - Density (g/cm³) = 0.99984 - Volume (L) = 1.00316 - Viscosity (mPa s) = 0.89935 + pH = 7.722 Charge balance + pe = -3.572 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4332 + Density (g/cm³) = 0.99980 + Volume (L) = 1.00321 + Viscosity (mPa s) = 0.89930 Activity of water = 0.999 - Ionic strength (mol/kgw) = 6.093e-02 + Ionic strength (mol/kgw) = 6.003e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 3.478e-04 - Total CO2 (mol/kg) = 3.509e-04 + Total alkalinity (eq/kg) = 3.310e-04 + Total CO2 (mol/kg) = 3.341e-04 Temperature (°C) = 25.00 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110044e+02 - Total O = 5.556709e+01 + Total O = 5.556705e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.733e-07 5.372e-07 -6.172 -6.270 -0.098 -3.84 - H+ 2.226e-08 1.882e-08 -7.653 -7.725 -0.073 0.00 + OH- 6.668e-07 5.327e-07 -6.176 -6.274 -0.097 -3.84 + H+ 2.243e-08 1.898e-08 -7.649 -7.722 -0.072 0.00 H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.588e-14 - CH4 1.588e-14 1.611e-14 -13.799 -13.793 0.006 35.46 -C(4) 3.509e-04 - HCO3- 3.108e-04 2.540e-04 -3.508 -3.595 -0.088 24.93 - CaHCO3+ 2.061e-05 1.696e-05 -4.686 -4.771 -0.085 9.81 +C(-4) 1.646e-14 + CH4 1.646e-14 1.669e-14 -13.784 -13.778 0.006 35.46 +C(4) 3.341e-04 + HCO3- 3.078e-04 2.519e-04 -3.512 -3.599 -0.087 24.82 CO2 1.066e-05 1.076e-05 -4.972 -4.968 0.004 34.43 - CaCO3 5.486e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 - NaHCO3 1.966e-06 2.030e-06 -5.706 -5.692 0.014 28.00 - CO3-2 1.418e-06 6.329e-07 -5.848 -6.199 -0.350 -3.13 - FeHCO3+ 8.217e-10 6.654e-10 -9.085 -9.177 -0.092 (0) - FeCO3 3.922e-10 3.977e-10 -9.407 -9.400 0.006 (0) + CaHCO3+ 6.277e-06 5.170e-06 -5.202 -5.286 -0.084 122.77 + CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 + NaHCO3 2.424e-06 2.492e-06 -5.615 -5.603 0.012 31.73 + CO3-2 1.388e-06 6.223e-07 -5.858 -6.206 -0.348 -3.08 + FeHCO3+ 8.315e-10 6.740e-10 -9.080 -9.171 -0.091 (0) + FeCO3 3.940e-10 3.995e-10 -9.405 -9.399 0.006 (0) (CO2)2 2.096e-12 2.125e-12 -11.679 -11.673 0.006 68.87 -Ca 1.618e-02 - Ca+2 1.167e-02 5.232e-03 -1.933 -2.281 -0.348 -17.57 - CaSO4 4.483e-03 4.546e-03 -2.348 -2.342 0.006 7.50 - CaHCO3+ 2.061e-05 1.696e-05 -4.686 -4.771 -0.085 9.81 - CaCO3 5.486e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 - CaOH+ 5.692e-08 4.609e-08 -7.245 -7.336 -0.092 (0) - CaHSO4+ 6.946e-10 5.625e-10 -9.158 -9.250 -0.092 (0) +Ca 1.617e-02 + Ca+2 1.182e-02 5.322e-03 -1.927 -2.274 -0.347 -17.57 + CaSO4 4.337e-03 4.397e-03 -2.363 -2.357 0.006 7.50 + CaHCO3+ 6.277e-06 5.170e-06 -5.202 -5.286 -0.084 122.77 + CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 + CaOH+ 5.734e-08 4.648e-08 -7.242 -7.333 -0.091 (0) + CaHSO4+ 6.768e-10 5.486e-10 -9.170 -9.261 -0.091 (0) Cl 1.500e-02 - Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27 - FeCl+ 5.367e-10 4.346e-10 -9.270 -9.362 -0.092 (0) - HCl 7.342e-11 7.793e-11 -10.134 -10.108 0.026 (0) - FeCl+2 5.534e-25 2.425e-25 -24.257 -24.615 -0.358 (0) - FeCl2+ 1.600e-26 1.302e-26 -25.796 -25.885 -0.090 (0) - FeCl3 1.543e-29 1.565e-29 -28.812 -28.805 0.006 (0) -Fe(2) 8.187e-08 - Fe+2 5.714e-08 2.619e-08 -7.243 -7.582 -0.339 -21.59 - FeSO4 2.244e-08 2.276e-08 -7.649 -7.643 0.006 18.97 - FeHCO3+ 8.217e-10 6.654e-10 -9.085 -9.177 -0.092 (0) - FeOH+ 5.403e-10 4.396e-10 -9.267 -9.357 -0.090 (0) - FeCl+ 5.367e-10 4.346e-10 -9.270 -9.362 -0.092 (0) - FeCO3 3.922e-10 3.977e-10 -9.407 -9.400 0.006 (0) - Fe(OH)2 1.958e-13 1.986e-13 -12.708 -12.702 0.006 (0) - FeHSO4+ 3.477e-15 2.816e-15 -14.459 -14.550 -0.092 (0) - Fe(OH)3- 4.814e-16 3.917e-16 -15.318 -15.407 -0.090 (0) - Fe(HS)2 1.449e-18 1.469e-18 -17.839 -17.833 0.006 (0) - Fe(HS)3- 4.955e-26 4.013e-26 -25.305 -25.397 -0.092 (0) -Fe(3) 3.368e-14 - Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0) - Fe(OH)2+ 4.923e-15 4.024e-15 -14.308 -14.395 -0.088 (0) - Fe(OH)4- 1.629e-15 1.332e-15 -14.788 -14.876 -0.088 (0) - FeOH+2 5.225e-19 2.290e-19 -18.282 -18.640 -0.358 (0) - FeSO4+ 4.399e-23 3.580e-23 -22.357 -22.446 -0.090 (0) - Fe(SO4)2- 4.726e-24 3.827e-24 -23.326 -23.417 -0.092 (0) - Fe+3 3.019e-24 6.681e-25 -23.520 -24.175 -0.655 (0) - FeCl+2 5.534e-25 2.425e-25 -24.257 -24.615 -0.358 (0) - FeCl2+ 1.600e-26 1.302e-26 -25.796 -25.885 -0.090 (0) - FeCl3 1.543e-29 1.565e-29 -28.812 -28.805 0.006 (0) - FeHSO4+2 4.196e-30 1.804e-30 -29.377 -29.744 -0.367 (0) - Fe2(OH)2+4 4.129e-35 1.411e-36 -34.384 -35.851 -1.466 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.635 -47.926 -2.291 (0) -H(0) 6.934e-12 - H2 3.467e-12 3.516e-12 -11.460 -11.454 0.006 28.61 + Cl- 1.500e-02 1.203e-02 -1.824 -1.920 -0.096 18.27 + FeCl+ 5.484e-10 4.446e-10 -9.261 -9.352 -0.091 (0) + HCl 7.420e-11 7.870e-11 -10.130 -10.104 0.026 (0) + FeCl+2 5.659e-25 2.491e-25 -24.247 -24.604 -0.356 (0) + FeCl2+ 1.644e-26 1.339e-26 -25.784 -25.873 -0.089 (0) + FeCl3 1.589e-29 1.611e-29 -28.799 -28.793 0.006 (0) +Fe(2) 8.228e-08 + Fe+2 5.815e-08 2.676e-08 -7.235 -7.573 -0.337 -21.59 + FeSO4 2.181e-08 2.211e-08 -7.661 -7.655 0.006 18.97 + FeHCO3+ 8.315e-10 6.740e-10 -9.080 -9.171 -0.091 (0) + FeCl+ 5.484e-10 4.446e-10 -9.261 -9.352 -0.091 (0) + FeOH+ 5.468e-10 4.454e-10 -9.262 -9.351 -0.089 (0) + FeCO3 3.940e-10 3.995e-10 -9.405 -9.399 0.006 (0) + Fe(OH)2 1.968e-13 1.995e-13 -12.706 -12.700 0.006 (0) + FeHSO4+ 3.403e-15 2.759e-15 -14.468 -14.559 -0.091 (0) + Fe(OH)3- 4.789e-16 3.901e-16 -15.320 -15.409 -0.089 (0) + Fe(HS)2 1.462e-18 1.482e-18 -17.835 -17.829 0.006 (0) + Fe(HS)3- 4.963e-26 4.023e-26 -25.304 -25.395 -0.091 (0) +Fe(3) 3.371e-14 + Fe(OH)3 2.714e-14 2.752e-14 -13.566 -13.560 0.006 (0) + Fe(OH)2+ 4.960e-15 4.058e-15 -14.305 -14.392 -0.087 (0) + Fe(OH)4- 1.614e-15 1.321e-15 -14.792 -14.879 -0.087 (0) + FeOH+2 5.291e-19 2.329e-19 -18.276 -18.633 -0.356 (0) + FeSO4+ 4.287e-23 3.492e-23 -22.368 -22.457 -0.089 (0) + Fe(SO4)2- 4.378e-24 3.549e-24 -23.359 -23.450 -0.091 (0) + Fe+3 3.077e-24 6.853e-25 -23.512 -24.164 -0.652 (0) + FeCl+2 5.659e-25 2.491e-25 -24.247 -24.604 -0.356 (0) + FeCl2+ 1.644e-26 1.339e-26 -25.784 -25.873 -0.089 (0) + FeCl3 1.589e-29 1.611e-29 -28.799 -28.793 0.006 (0) + FeHSO4+2 4.110e-30 1.775e-30 -29.386 -29.751 -0.365 (0) + Fe2(OH)2+4 4.199e-35 1.460e-36 -34.377 -35.836 -1.459 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.628 -47.907 -2.280 (0) +H(0) 6.997e-12 + H2 3.499e-12 3.547e-12 -11.456 -11.450 0.006 28.61 Na 1.500e-02 - Na+ 1.469e-02 1.195e-02 -1.833 -1.922 -0.090 -1.18 - NaSO4- 3.049e-04 2.282e-04 -3.516 -3.642 -0.126 15.75 - NaHCO3 1.966e-06 2.030e-06 -5.706 -5.692 0.014 28.00 - NaOH 6.333e-19 6.423e-19 -18.198 -18.192 0.006 (0) + Na+ 1.395e-02 1.136e-02 -1.855 -1.945 -0.089 -1.18 + NaSO4- 1.049e-03 8.593e-04 -2.979 -3.066 -0.087 -7.84 + NaHCO3 2.424e-06 2.492e-06 -5.615 -5.603 0.012 31.73 + NaOH 5.969e-19 6.052e-19 -18.224 -18.218 0.006 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.479 -69.473 0.006 30.40 -S(-2) 3.551e-10 - HS- 3.144e-10 2.509e-10 -9.503 -9.601 -0.098 20.81 - H2S 4.071e-11 4.128e-11 -10.390 -10.384 0.006 36.27 - S-2 3.673e-15 1.610e-15 -14.435 -14.793 -0.358 (0) - Fe(HS)2 1.449e-18 1.469e-18 -17.839 -17.833 0.006 (0) - (H2S)2 8.855e-23 8.980e-23 -22.053 -22.047 0.006 30.09 - Fe(HS)3- 4.955e-26 4.013e-26 -25.305 -25.397 -0.092 (0) + O2 0.000e+00 0.000e+00 -69.487 -69.481 0.006 30.40 +S(-2) 3.528e-10 + HS- 3.120e-10 2.493e-10 -9.506 -9.603 -0.097 20.80 + H2S 4.081e-11 4.137e-11 -10.389 -10.383 0.006 36.27 + S-2 3.604e-15 1.586e-15 -14.443 -14.800 -0.356 (0) + Fe(HS)2 1.462e-18 1.482e-18 -17.835 -17.829 0.006 (0) + (H2S)2 8.897e-23 9.020e-23 -22.051 -22.045 0.006 30.09 + Fe(HS)3- 4.963e-26 4.023e-26 -25.304 -25.395 -0.091 (0) S(6) 1.600e-02 - SO4-2 1.121e-02 4.886e-03 -1.950 -2.311 -0.361 15.60 - CaSO4 4.483e-03 4.546e-03 -2.348 -2.342 0.006 7.50 - NaSO4- 3.049e-04 2.282e-04 -3.516 -3.642 -0.126 15.75 - FeSO4 2.244e-08 2.276e-08 -7.649 -7.643 0.006 18.97 - HSO4- 1.104e-08 8.942e-09 -7.957 -8.049 -0.092 40.47 - CaHSO4+ 6.946e-10 5.625e-10 -9.158 -9.250 -0.092 (0) - FeHSO4+ 3.477e-15 2.816e-15 -14.459 -14.550 -0.092 (0) - FeSO4+ 4.399e-23 3.580e-23 -22.357 -22.446 -0.090 (0) - Fe(SO4)2- 4.726e-24 3.827e-24 -23.326 -23.417 -0.092 (0) - FeHSO4+2 4.196e-30 1.804e-30 -29.377 -29.744 -0.367 (0) + SO4-2 1.062e-02 4.647e-03 -1.974 -2.333 -0.359 22.36 + CaSO4 4.337e-03 4.397e-03 -2.363 -2.357 0.006 7.50 + NaSO4- 1.049e-03 8.593e-04 -2.979 -3.066 -0.087 -7.84 + FeSO4 2.181e-08 2.211e-08 -7.661 -7.655 0.006 18.97 + HSO4- 1.058e-08 8.575e-09 -7.976 -8.067 -0.091 40.47 + CaHSO4+ 6.768e-10 5.486e-10 -9.170 -9.261 -0.091 (0) + FeHSO4+ 3.403e-15 2.759e-15 -14.468 -14.559 -0.091 (0) + FeSO4+ 4.287e-23 3.492e-23 -22.368 -22.457 -0.089 (0) + Fe(SO4)2- 4.378e-24 3.549e-24 -23.359 -23.450 -0.091 (0) + FeHSO4+2 4.110e-30 1.775e-30 -29.386 -29.751 -0.365 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.31 -4.59 -4.28 CaSO4 + Anhydrite -0.33 -4.61 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.99 -13.79 -2.80 CH4 + CH4(g) -10.98 -13.78 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.54 -9.46 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O + FeS(ppt) -5.54 -9.45 -3.92 FeS + Goethite -0.00 -1.00 -1.00 FeOOH + Gypsum -0.03 -4.61 -4.58 CaSO4:2H2O H2(g) -8.35 -11.45 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.39 -17.33 -7.94 H2S - Halite -5.41 -3.84 1.57 NaCl + H2S(g) -9.39 -17.32 -7.94 H2S + Halite -5.43 -3.86 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.81 -9.46 -4.65 FeS - Melanterite -7.69 -9.90 -2.21 FeSO4:7H2O - Mirabilite -4.92 -6.16 -1.24 Na2SO4:10H2O - O2(g) -66.58 -69.47 -2.89 O2 + Mackinawite -4.81 -9.45 -4.65 FeS + Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O + Mirabilite -4.99 -6.23 -1.24 Na2SO4:10H2O + O2(g) -66.59 -69.48 -2.89 O2 Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 - Sulfur -6.96 -2.08 4.88 S - Thenardite -5.86 -6.16 -0.30 Na2SO4 + Sulfur -6.97 -2.08 4.88 S + Thenardite -5.92 -6.22 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1029,130 +1030,130 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02 -Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.650e-02 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.683e-02 Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 -Gypsum 0.00 -4.58 -4.58 0.000e+00 9.631e-03 9.631e-03 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 +Gypsum 0.00 -4.58 -4.58 0.000e+00 8.976e-03 8.976e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.534e-04 3.532e-04 - Ca 1.722e-02 1.721e-02 + C 3.317e-04 3.315e-04 + Ca 1.786e-02 1.786e-02 Cl 2.501e-02 2.500e-02 - Fe 8.704e-08 8.700e-08 + Fe 9.033e-08 9.029e-08 Na 2.501e-02 2.500e-02 - S 1.704e-02 1.704e-02 + S 1.770e-02 1.769e-02 ----------------------------Description of solution---------------------------- - pH = 7.720 Charge balance - pe = -3.567 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 5286 - Density (g/cm³) = 1.00040 - Volume (L) = 1.00294 - Viscosity (mPa s) = 0.90015 + pH = 7.709 Charge balance + pe = -3.556 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 5635 + Density (g/cm³) = 1.00044 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.90053 Activity of water = 0.999 - Ionic strength (mol/kgw) = 7.428e-02 - Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 3.504e-04 - Total CO2 (mol/kg) = 3.534e-04 + Ionic strength (mol/kgw) = 7.442e-02 + Mass of water (kg) = 9.996e-01 + Total alkalinity (eq/kg) = 3.286e-04 + Total CO2 (mol/kg) = 3.317e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.163e-09 + Electrical balance (eq) = -1.182e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.109606e+02 - Total O = 5.554932e+01 + Total H = 1.109632e+02 + Total O = 5.555319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.774e-07 5.309e-07 -6.169 -6.275 -0.106 -3.80 - H+ 2.273e-08 1.904e-08 -7.643 -7.720 -0.077 0.00 + OH- 6.607e-07 5.177e-07 -6.180 -6.286 -0.106 -3.80 + H+ 2.331e-08 1.952e-08 -7.632 -7.709 -0.077 0.00 H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 C(-4) 1.539e-14 CH4 1.539e-14 1.566e-14 -13.813 -13.805 0.007 35.46 -C(4) 3.534e-04 - HCO3- 3.115e-04 2.510e-04 -3.507 -3.600 -0.094 24.99 - CaHCO3+ 2.112e-05 1.715e-05 -4.675 -4.766 -0.090 9.82 +C(4) 3.317e-04 + HCO3- 3.038e-04 2.448e-04 -3.517 -3.611 -0.094 24.86 CO2 1.064e-05 1.076e-05 -4.973 -4.968 0.005 34.43 + CaHCO3+ 6.550e-06 5.318e-06 -5.184 -5.274 -0.090 122.78 CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60 - NaHCO3 3.170e-06 3.297e-06 -5.499 -5.482 0.017 28.00 - CO3-2 1.466e-06 6.184e-07 -5.834 -6.209 -0.375 -3.01 - FeHCO3+ 8.404e-10 6.709e-10 -9.075 -9.173 -0.098 (0) + NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73 + CO3-2 1.394e-06 5.880e-07 -5.856 -6.231 -0.375 -2.97 + FeHCO3+ 8.620e-10 6.880e-10 -9.064 -9.162 -0.098 (0) FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) (CO2)2 2.089e-12 2.125e-12 -11.680 -11.673 0.007 68.87 -Ca 1.722e-02 - Ca+2 1.261e-02 5.355e-03 -1.899 -2.271 -0.372 -17.52 +Ca 1.786e-02 + Ca+2 1.327e-02 5.632e-03 -1.877 -2.249 -0.372 -17.52 CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - CaHCO3+ 2.112e-05 1.715e-05 -4.675 -4.766 -0.090 9.82 + CaHCO3+ 6.550e-06 5.318e-06 -5.184 -5.274 -0.090 122.78 CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60 - CaOH+ 5.840e-08 4.662e-08 -7.234 -7.331 -0.098 (0) - CaHSO4+ 7.313e-10 5.837e-10 -9.136 -9.234 -0.098 (0) + CaOH+ 5.990e-08 4.781e-08 -7.223 -7.320 -0.098 (0) + CaHSO4+ 7.500e-10 5.986e-10 -9.125 -9.223 -0.098 (0) Cl 2.501e-02 Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30 - FeCl+ 9.105e-10 7.268e-10 -9.041 -9.139 -0.098 (0) - HCl 1.201e-10 1.292e-10 -9.920 -9.889 0.032 (0) - FeCl+2 9.970e-25 4.117e-25 -24.001 -24.385 -0.384 (0) - FeCl2+ 4.520e-26 3.623e-26 -25.345 -25.441 -0.096 (0) - FeCl3 7.017e-29 7.139e-29 -28.154 -28.146 0.007 (0) -Fe(2) 8.704e-08 - Fe+2 6.146e-08 2.672e-08 -7.211 -7.573 -0.362 -21.54 + FeCl+ 9.575e-10 7.642e-10 -9.019 -9.117 -0.098 (0) + HCl 1.232e-10 1.325e-10 -9.910 -9.878 0.032 (0) + FeCl+2 1.076e-24 4.440e-25 -23.968 -24.353 -0.384 (0) + FeCl2+ 4.874e-26 3.906e-26 -25.312 -25.408 -0.096 (0) + FeCl3 7.564e-29 7.694e-29 -28.121 -28.114 0.007 (0) +Fe(2) 9.033e-08 + Fe+2 6.467e-08 2.811e-08 -7.189 -7.551 -0.362 -21.54 FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97 - FeCl+ 9.105e-10 7.268e-10 -9.041 -9.139 -0.098 (0) - FeHCO3+ 8.404e-10 6.709e-10 -9.075 -9.173 -0.098 (0) - FeOH+ 5.530e-10 4.433e-10 -9.257 -9.353 -0.096 (0) + FeCl+ 9.575e-10 7.642e-10 -9.019 -9.117 -0.098 (0) + FeHCO3+ 8.620e-10 6.880e-10 -9.064 -9.162 -0.098 (0) + FeOH+ 5.671e-10 4.546e-10 -9.246 -9.342 -0.096 (0) FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) Fe(OH)2 1.945e-13 1.979e-13 -12.711 -12.704 0.007 (0) - FeHSO4+ 3.649e-15 2.913e-15 -14.438 -14.536 -0.098 (0) - Fe(OH)3- 4.811e-16 3.857e-16 -15.318 -15.414 -0.096 (0) + FeHSO4+ 3.743e-15 2.987e-15 -14.427 -14.525 -0.098 (0) + Fe(OH)3- 4.692e-16 3.761e-16 -15.329 -15.425 -0.096 (0) Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0) - Fe(HS)3- 4.923e-26 3.930e-26 -25.308 -25.406 -0.098 (0) -Fe(3) 3.372e-14 + Fe(HS)3- 4.801e-26 3.832e-26 -25.319 -25.417 -0.098 (0) +Fe(3) 3.381e-14 Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0) - Fe(OH)2+ 5.051e-15 4.070e-15 -14.297 -14.390 -0.094 (0) - Fe(OH)4- 1.633e-15 1.316e-15 -14.787 -14.881 -0.094 (0) - FeOH+2 5.675e-19 2.344e-19 -18.246 -18.630 -0.384 (0) - FeSO4+ 4.636e-23 3.716e-23 -22.334 -22.430 -0.096 (0) - Fe(SO4)2- 4.988e-24 3.982e-24 -23.302 -23.400 -0.098 (0) - Fe+3 3.411e-24 6.920e-25 -23.467 -24.160 -0.693 (0) - FeCl+2 9.970e-25 4.117e-25 -24.001 -24.385 -0.384 (0) - FeCl2+ 4.520e-26 3.623e-26 -25.345 -25.441 -0.096 (0) - FeCl3 7.017e-29 7.139e-29 -28.154 -28.146 0.007 (0) - FeHSO4+2 4.667e-30 1.895e-30 -29.331 -29.722 -0.391 (0) - Fe2(OH)2+4 5.440e-35 1.478e-36 -34.264 -35.830 -1.566 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.454 -47.901 -2.447 (0) + Fe(OH)2+ 5.180e-15 4.174e-15 -14.286 -14.379 -0.094 (0) + Fe(OH)4- 1.592e-15 1.283e-15 -14.798 -14.892 -0.094 (0) + FeOH+2 5.972e-19 2.465e-19 -18.224 -18.608 -0.384 (0) + FeSO4+ 4.755e-23 3.811e-23 -22.323 -22.419 -0.096 (0) + Fe(SO4)2- 4.865e-24 3.883e-24 -23.313 -23.411 -0.098 (0) + Fe+3 3.682e-24 7.463e-25 -23.434 -24.127 -0.693 (0) + FeCl+2 1.076e-24 4.440e-25 -23.968 -24.353 -0.384 (0) + FeCl2+ 4.874e-26 3.906e-26 -25.312 -25.408 -0.096 (0) + FeCl3 7.564e-29 7.694e-29 -28.121 -28.114 0.007 (0) + FeHSO4+2 4.910e-30 1.993e-30 -29.309 -29.701 -0.392 (0) + Fe2(OH)2+4 6.031e-35 1.635e-36 -34.220 -35.786 -1.567 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.398 -47.846 -2.448 (0) H(0) 6.862e-12 H2 3.431e-12 3.490e-12 -11.465 -11.457 0.007 28.61 Na 2.501e-02 - Na+ 2.449e-02 1.965e-02 -1.611 -1.707 -0.096 -1.15 - NaSO4- 5.177e-04 3.759e-04 -3.286 -3.425 -0.139 15.93 - NaHCO3 3.170e-06 3.297e-06 -5.499 -5.482 0.017 28.00 - NaOH 1.025e-18 1.043e-18 -17.989 -17.982 0.007 (0) + Na+ 2.325e-02 1.865e-02 -1.633 -1.729 -0.096 -1.15 + NaSO4- 1.753e-03 1.414e-03 -2.756 -2.850 -0.093 -6.75 + NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73 + NaOH 9.492e-19 9.656e-19 -18.023 -18.015 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.474 -69.467 0.007 30.40 -S(-2) 3.562e-10 - HS- 3.157e-10 2.474e-10 -9.501 -9.607 -0.106 20.83 +S(-2) 3.484e-10 + HS- 3.079e-10 2.413e-10 -9.512 -9.617 -0.106 20.83 H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 36.27 - S-2 3.801e-15 1.570e-15 -14.420 -14.804 -0.384 (0) + S-2 3.617e-15 1.493e-15 -14.442 -14.826 -0.384 (0) Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0) (H2S)2 8.789e-23 8.941e-23 -22.056 -22.049 0.007 30.09 - Fe(HS)3- 4.923e-26 3.930e-26 -25.308 -25.406 -0.098 (0) -S(6) 1.704e-02 - SO4-2 1.194e-02 4.898e-03 -1.923 -2.310 -0.387 15.70 + Fe(HS)3- 4.801e-26 3.832e-26 -25.319 -25.417 -0.098 (0) +S(6) 1.770e-02 + SO4-2 1.136e-02 4.657e-03 -1.945 -2.332 -0.387 23.18 CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - NaSO4- 5.177e-04 3.759e-04 -3.286 -3.425 -0.139 15.93 + NaSO4- 1.753e-03 1.414e-03 -2.756 -2.850 -0.093 -6.75 FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97 - HSO4- 1.136e-08 9.066e-09 -7.945 -8.043 -0.098 40.50 - CaHSO4+ 7.313e-10 5.837e-10 -9.136 -9.234 -0.098 (0) - FeHSO4+ 3.649e-15 2.913e-15 -14.438 -14.536 -0.098 (0) - FeSO4+ 4.636e-23 3.716e-23 -22.334 -22.430 -0.096 (0) - Fe(SO4)2- 4.988e-24 3.982e-24 -23.302 -23.400 -0.098 (0) - FeHSO4+2 4.667e-30 1.895e-30 -29.331 -29.722 -0.391 (0) + HSO4- 1.108e-08 8.840e-09 -7.956 -8.054 -0.098 40.50 + CaHSO4+ 7.500e-10 5.986e-10 -9.125 -9.223 -0.098 (0) + FeHSO4+ 3.743e-15 2.987e-15 -14.427 -14.525 -0.098 (0) + FeSO4+ 4.755e-23 3.811e-23 -22.323 -22.419 -0.096 (0) + Fe(SO4)2- 4.865e-24 3.883e-24 -23.313 -23.411 -0.098 (0) + FeHSO4+2 4.910e-30 1.993e-30 -29.309 -29.701 -0.392 (0) ------------------------------Saturation indices------------------------------- @@ -1160,7 +1161,7 @@ S(6) 1.704e-02 Anhydrite -0.30 -4.58 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -11.00 -13.81 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 @@ -1170,16 +1171,16 @@ S(6) 1.704e-02 H2(g) -8.36 -11.46 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.39 -17.33 -7.94 H2S - Halite -4.98 -3.41 1.57 NaCl + Halite -5.00 -3.43 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.81 -9.46 -4.65 FeS Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O - Mirabilite -4.49 -5.73 -1.24 Na2SO4:10H2O + Mirabilite -4.56 -5.80 -1.24 Na2SO4:10H2O O2(g) -66.57 -69.47 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 Sulfur -6.96 -2.08 4.88 S - Thenardite -5.42 -5.72 -0.30 Na2SO4 + Thenardite -5.49 -5.79 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex5.sel b/phreeqc3-examples/ex5.sel index 3dff8160..f577caf6 100644 --- a/phreeqc3-examples/ex5.sel +++ b/phreeqc3-examples/ex5.sel @@ -1,8 +1,8 @@ sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum 1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 - 1 react 1 -99 0 1 8.27917 -4.94281 0.0000e+00 1.0000e+01 -3.1435e-08 1.0000e+01 1.0959e-08 9.9995e+00 -4.9333e-04 9.9995e+00 -4.8687e-04 0.0000e+00 0.0000e+00 -6.1255 - 1 react 1 -99 0 2 8.17027 -4.28555 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2684e-04 1.0000e+01 1.4257e-04 0.0000e+00 0.0000e+00 -2.0130 - 1 react 1 -99 0 3 7.97956 -3.96634 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9359e-03 1.0002e+01 2.3964e-03 0.0000e+00 0.0000e+00 -1.0495 - 1 react 1 -99 0 4 7.88084 -3.81205 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5578e-03 1.0005e+01 5.1067e-03 0.0000e+00 0.0000e+00 -0.6331 - 1 react 1 -99 0 5 7.72534 -3.57335 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0108 - 1 react 1 -99 0 6 7.72035 -3.56679 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6488e-02 9.6305e-03 9.6305e-03 0.0000 + 1 react 1 -99 0 1 8.27866 -4.94223 0.0000e+00 1.0000e+01 -3.1401e-08 1.0000e+01 1.0888e-08 9.9995e+00 -4.9102e-04 9.9995e+00 -4.8459e-04 0.0000e+00 0.0000e+00 -6.1251 + 1 react 1 -99 0 2 8.16976 -4.28517 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2415e-04 1.0000e+01 1.4524e-04 0.0000e+00 0.0000e+00 -2.0139 + 1 react 1 -99 0 3 7.97867 -3.96612 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9318e-03 1.0002e+01 2.4006e-03 0.0000e+00 0.0000e+00 -1.0546 + 1 react 1 -99 0 4 7.8793 -3.81158 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5524e-03 1.0005e+01 5.1122e-03 0.0000e+00 0.0000e+00 -0.6412 + 1 react 1 -99 0 5 7.72165 -3.57159 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6165e-02 1.0016e+01 1.5831e-02 0.0000e+00 0.0000e+00 -0.0253 + 1 react 1 -99 0 6 7.70941 -3.55585 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6831e-02 1.0026e+01 2.6499e-02 8.9755e-03 8.9755e-03 0.0000 diff --git a/phreeqc3-examples/ex6.out b/phreeqc3-examples/ex6.out index e0190c4d..bdb6ecba 100644 --- a/phreeqc3-examples/ex6.out +++ b/phreeqc3-examples/ex6.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -267,10 +268,10 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06 +Gibbsite 0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06 K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00 K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 +Kaolinite 0.00 5.71 5.71 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.178e-06 -----------------------------Solution composition------------------------------ @@ -294,7 +295,7 @@ Kaolinite -0.00 5.71 5.71 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.359e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.403e-17 + Electrical balance (eq) = -3.402e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -331,12 +332,12 @@ Si 6.535e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -34.79 -37.89 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -5.86 -4.99 0.88 KAlSi3O8 K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -13.70 -16.59 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -386,7 +387,7 @@ Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.54 -1.67 0.88 0.000e+00 0 0.000e+00 K-mica 0.00 12.97 12.97 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.010e-05 -Kaolinite -0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 +Kaolinite 0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 -----------------------------Solution composition------------------------------ @@ -409,7 +410,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.184e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.047e-17 + Electrical balance (eq) = -2.771e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110124e+02 @@ -429,12 +430,12 @@ Al 5.799e-07 Al(OH)2+ 1.275e-12 1.268e-12 -11.895 -11.897 -0.002 (0) AlOH+2 1.291e-16 1.265e-16 -15.889 -15.898 -0.009 -27.86 Al+3 1.043e-20 9.949e-21 -19.982 -20.002 -0.020 -42.50 -H(0) 2.557e-38 +H(0) 2.558e-38 H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 K 2.010e-05 K+ 2.010e-05 2.000e-05 -4.697 -4.699 -0.002 8.98 -O(0) 5.099e-17 - O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 +O(0) 5.097e-17 + O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40 Si 4.078e-05 H4SiO4 3.428e-05 3.428e-05 -4.465 -4.465 0.000 52.08 H3SiO4- 6.501e-06 6.468e-06 -5.187 -5.189 -0.002 27.95 @@ -451,7 +452,7 @@ Si 4.078e-05 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -2.54 -1.67 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -13.70 -16.59 -2.89 O2 Quartz -0.48 -4.46 -3.98 SiO2 SiO2(a) -1.75 -4.46 -2.71 SiO2 @@ -498,9 +499,9 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar 0.00 0.88 0.88 +K-feldspar -0.00 0.87 0.88 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 -K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 +K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -514,7 +515,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.388 Charge balance - pe = 7.983 Adjusted to redox equilibrium + pe = 7.984 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 14 Density (g/cm³) = 0.99707 Volume (L) = 1.00297 @@ -524,9 +525,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.135e-17 + Electrical balance (eq) = -3.034e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -544,12 +545,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 2.558e-38 - H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +H(0) 2.557e-38 + H2 1.278e-38 1.278e-38 -37.893 -37.893 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 5.095e-17 - O2 2.547e-17 2.548e-17 -16.594 -16.594 0.000 30.40 +O(0) 5.102e-17 + O2 2.551e-17 2.551e-17 -16.593 -16.593 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -564,8 +565,8 @@ Si 3.819e-04 Gibbsite -2.00 6.05 8.05 Al(OH)3 H2(g) -34.79 -37.89 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 O2(g) -13.70 -16.59 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 @@ -659,8 +660,8 @@ H(0) 2.557e-38 H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 K 3.025e-06 K+ 3.025e-06 3.018e-06 -5.519 -5.520 -0.001 8.98 -O(0) 5.100e-17 - O2 2.550e-17 2.550e-17 -16.593 -16.593 0.000 30.40 +O(0) 5.099e-17 + O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 Si 6.594e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 H3SiO4- 2.114e-07 2.110e-07 -6.675 -6.676 -0.001 27.95 @@ -1062,7 +1063,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.163e-07 1.163e-07 +Gibbsite -0.00 8.05 8.05 0.000e+00 1.163e-07 1.163e-07 K-feldspar -11.34 -10.47 0.88 0.000e+00 0 0.000e+00 K-mica -7.34 5.63 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 @@ -1125,7 +1126,7 @@ Si 4.800e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.77 -6.32 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 + Gibbsite -0.00 8.05 8.05 Al(OH)3 H2(g) -12.06 -15.16 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -11.34 -10.47 0.88 KAlSi3O8 @@ -1268,7 +1269,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07 +Gibbsite 0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07 K-feldspar -8.47 -7.59 0.88 0.000e+00 0 0.000e+00 K-mica -4.47 8.50 12.97 0.000e+00 0 0.000e+00 Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 @@ -1294,7 +1295,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.018e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.816e-15 + Electrical balance (eq) = -3.477e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1331,7 +1332,7 @@ Si 1.920e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.17 -5.72 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -11.47 -14.57 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -8.47 -7.59 0.88 KAlSi3O8 @@ -1397,7 +1398,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.571e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.305e-17 + Electrical balance (eq) = -3.344e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 @@ -1603,8 +1604,8 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.714e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -6.910e-17 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Electrical balance (eq) = 2.000e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 12 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -1706,9 +1707,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.817e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -7.217e-16 + Electrical balance (eq) = -3.042e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550625e+01 @@ -1726,12 +1727,12 @@ Al 6.057e-07 Al(OH)2+ 6.137e-12 6.117e-12 -11.212 -11.213 -0.001 (0) AlOH+2 1.327e-15 1.310e-15 -14.877 -14.883 -0.006 -27.86 Al+3 2.280e-19 2.213e-19 -18.642 -18.655 -0.013 -42.51 -H(0) 4.275e-39 - H2 2.137e-39 2.137e-39 -38.670 -38.670 0.000 28.61 +H(0) 4.273e-39 + H2 2.136e-39 2.136e-39 -38.670 -38.670 0.000 28.61 K 8.000e-06 K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 8.98 -O(0) 1.825e-15 - O2 9.126e-16 9.126e-16 -15.040 -15.040 0.000 30.40 +O(0) 1.827e-15 + O2 9.133e-16 9.133e-16 -15.039 -15.039 0.000 30.40 Si 1.661e-05 H4SiO4 1.526e-05 1.526e-05 -4.816 -4.816 0.000 52.08 H3SiO4- 1.345e-06 1.341e-06 -5.871 -5.873 -0.001 27.95 @@ -1786,7 +1787,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00 K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 -----------------------------Solution composition------------------------------ @@ -1809,9 +1810,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.778e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.356e-16 + Electrical balance (eq) = -3.041e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550628e+01 @@ -1851,7 +1852,7 @@ Si 3.259e-05 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -2.89 -2.01 0.88 KAlSi3O8 K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -60.56 -63.45 -2.89 O2 Quartz -0.57 -4.55 -3.98 SiO2 SiO2(a) -1.84 -4.55 -2.71 SiO2 @@ -1888,8 +1889,8 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00 -K-mica -0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05 -Kaolinite -0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 +K-mica 0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05 +Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 -----------------------------Solution composition------------------------------ @@ -1912,9 +1913,9 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.287e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 4.982e-14 + Electrical balance (eq) = 4.087e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 14 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550635e+01 @@ -1933,10 +1934,10 @@ Al 3.338e-07 AlOH+2 9.565e-17 9.359e-17 -16.019 -16.029 -0.009 -27.86 Al+3 8.407e-21 8.007e-21 -20.075 -20.097 -0.021 -42.50 H(0) 1.177e-38 - H2 5.884e-39 5.884e-39 -38.230 -38.230 0.000 28.61 + H2 5.883e-39 5.884e-39 -38.230 -38.230 0.000 28.61 K 2.186e-05 K+ 2.186e-05 2.175e-05 -4.660 -4.663 -0.002 8.98 -O(0) 2.408e-16 +O(0) 2.409e-16 O2 1.204e-16 1.204e-16 -15.919 -15.919 0.000 30.40 Si 6.433e-05 H4SiO4 5.478e-05 5.478e-05 -4.261 -4.261 0.000 52.08 @@ -1953,8 +1954,8 @@ Si 6.433e-05 H2(g) -35.13 -38.23 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -2.14 -1.26 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -13.03 -15.92 -2.89 O2 Quartz -0.28 -4.26 -3.98 SiO2 SiO2(a) -1.55 -4.26 -2.71 SiO2 @@ -1991,7 +1992,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -1.35 6.70 8.05 0.000e+00 0 0.000e+00 K-feldspar -1.30 -0.42 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 +K-mica -0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2015,9 +2016,9 @@ Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.327e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.049e-17 + Electrical balance (eq) = -1.175e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550647e+01 @@ -2035,12 +2036,12 @@ Al 1.804e-07 Al(OH)2+ 2.326e-13 2.308e-13 -12.633 -12.637 -0.003 (0) AlOH+2 1.816e-17 1.762e-17 -16.741 -16.754 -0.013 -27.85 Al+3 1.136e-21 1.062e-21 -20.945 -20.974 -0.029 -42.48 -H(0) 8.193e-39 +H(0) 8.192e-39 H2 4.096e-39 4.096e-39 -38.388 -38.388 0.000 28.61 K 4.273e-05 K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 8.99 -O(0) 4.968e-16 - O2 2.484e-16 2.484e-16 -15.605 -15.605 0.000 30.40 +O(0) 4.970e-16 + O2 2.485e-16 2.485e-16 -15.605 -15.605 0.000 30.40 Si 1.282e-04 H4SiO4 1.027e-04 1.027e-04 -3.989 -3.989 0.000 52.08 H3SiO4- 2.550e-05 2.530e-05 -4.594 -4.597 -0.003 27.95 @@ -2056,7 +2057,7 @@ Si 1.282e-04 H2(g) -35.29 -38.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -1.30 -0.42 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4 O2(g) -12.71 -15.60 -2.89 O2 Quartz -0.01 -3.99 -3.98 SiO2 @@ -2094,7 +2095,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -1.62 6.43 8.05 0.000e+00 0 0.000e+00 K-feldspar -0.76 0.11 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05 +K-mica -0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05 Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2118,9 +2119,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 6.706e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -4.146e-13 + Electrical balance (eq) = -2.874e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 16 Total H = 1.110124e+02 Total O = 5.550662e+01 @@ -2138,7 +2139,7 @@ Al 1.175e-07 Al(OH)2+ 1.049e-13 1.039e-13 -12.979 -12.984 -0.004 (0) AlOH+2 6.853e-18 6.599e-18 -17.164 -17.181 -0.016 -27.84 Al+3 3.599e-22 3.308e-22 -21.444 -21.480 -0.037 -42.47 -H(0) 3.760e-15 +H(0) 3.759e-15 H2 1.880e-15 1.880e-15 -14.726 -14.726 0.000 28.61 K 6.671e-05 K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 8.99 @@ -2159,7 +2160,7 @@ Si 2.001e-04 H2(g) -11.62 -14.73 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -0.76 0.11 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 O2(g) -60.04 -62.93 -2.89 O2 Quartz 0.17 -3.81 -3.98 SiO2 @@ -2196,8 +2197,8 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar 0.00 0.88 0.88 0.000e+00 9.093e-06 9.093e-06 -K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 +K-feldspar -0.00 0.87 0.88 0.000e+00 9.093e-06 9.093e-06 +K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2221,9 +2222,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.541e-16 + Electrical balance (eq) = 1.578e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 + Iterations = 17 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -2241,12 +2242,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 3.149e-39 +H(0) 3.150e-39 H2 1.575e-39 1.575e-39 -38.803 -38.803 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 3.362e-15 - O2 1.681e-15 1.681e-15 -14.774 -14.774 0.000 30.40 +O(0) 3.361e-15 + O2 1.680e-15 1.680e-15 -14.775 -14.775 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -2261,8 +2262,8 @@ Si 3.819e-04 Gibbsite -2.00 6.05 8.05 Al(OH)3 H2(g) -35.70 -38.80 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 O2(g) -11.88 -14.77 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 @@ -2678,7 +2679,7 @@ A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00 Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08 +Gibbsite 0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08 K-mica -7.60 5.37 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 @@ -2740,7 +2741,7 @@ Si 4.214e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.82 -6.38 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -35.96 -39.06 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -11.60 -10.72 0.88 KAlSi3O8 @@ -2898,7 +2899,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06 pH = 8.987 Charge balance pe = -3.532 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3 + Specific Conductance (µS/cm, 25°C) = 2 Density (g/cm³) = 0.99705 Volume (L) = 1.00297 Viscosity (mPa s) = 0.89003 @@ -2988,7 +2989,7 @@ E: Kaolinite -> K-mica 2.6017e+06 3.2848e+01 4.4087e+00 -4.2499e+00 Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00 -K-mica -0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 +K-mica 0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 -----------------------------Solution composition------------------------------ @@ -3002,7 +3003,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 ----------------------------Description of solution---------------------------- pH = 9.338 Charge balance - pe = 9.197 Adjusted to redox equilibrium + pe = -4.301 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 10 Density (g/cm³) = 0.99706 Volume (L) = 1.00297 @@ -3014,7 +3015,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3370 + Iterations = 3497 Total H = 1.110123e+02 Total O = 5.550672e+01 @@ -3032,12 +3033,12 @@ Al 9.244e-08 Al(OH)2+ 7.020e-14 6.946e-14 -13.154 -13.158 -0.005 (0) AlOH+2 4.247e-18 4.070e-18 -17.372 -17.390 -0.018 -27.84 Al+3 2.069e-22 1.882e-22 -21.684 -21.725 -0.041 -42.46 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.221 -40.221 0.000 28.61 +H(0) 1.194e-13 + H2 5.971e-14 5.971e-14 -13.224 -13.224 0.000 28.61 K 8.445e-05 K+ 8.445e-05 8.355e-05 -4.073 -4.078 -0.005 8.99 -O(0) 2.302e-12 - O2 1.151e-12 1.151e-12 -11.939 -11.939 0.000 30.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.932 -65.932 0.000 30.40 Si 2.534e-04 H4SiO4 1.913e-04 1.913e-04 -3.718 -3.718 0.000 52.08 H3SiO4- 6.207e-05 6.141e-05 -4.207 -4.212 -0.005 27.95 @@ -3050,12 +3051,12 @@ Si 2.534e-04 Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 Chalcedony -0.17 -3.72 -3.55 SiO2 Gibbsite -1.76 6.29 8.05 Al(OH)3 - H2(g) -37.12 -40.22 -3.10 H2 + H2(g) -10.12 -13.22 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -0.48 0.39 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 - O2(g) -9.05 -11.94 -2.89 O2 + O2(g) -63.04 -65.93 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2 @@ -3094,7 +3095,7 @@ F: K-mica -> K-feldspar 4.7638e+07 1.9074e+02 5.4868e+00 -3.5536e+00 Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05 +K-mica -0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -3108,7 +3109,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.388 Charge balance - pe = 9.153 Adjusted to redox equilibrium + pe = -4.487 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 14 Density (g/cm³) = 0.99707 Volume (L) = 1.00297 @@ -3118,7 +3119,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.220e-09 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1790 Total H = 1.110123e+02 @@ -3138,12 +3139,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.553e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.233 -40.233 0.000 28.61 +H(0) 2.228e-13 + H2 1.114e-13 1.114e-13 -12.953 -12.953 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 2.435e-12 - O2 1.217e-12 1.218e-12 -11.915 -11.915 0.000 30.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.474 -66.474 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -3156,12 +3157,12 @@ Si 3.819e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -37.13 -40.23 -3.10 H2 + H2(g) -9.85 -12.95 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -0.00 0.87 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -9.02 -11.91 -2.89 O2 + O2(g) -63.58 -66.47 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -3224,7 +3225,7 @@ Initial solution 1. pH = 11.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 289 + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 0.99712 Volume (L) = 1.00297 Viscosity (mPa s) = 0.89020 @@ -3298,10 +3299,10 @@ Initial solution 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 + Specific Conductance (µS/cm, 25°C) = 190 Density (g/cm³) = 0.99712 Volume (L) = 1.00299 - Viscosity (mPa s) = 0.89010 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.333e-03 Mass of water (kg) = 1.000e+00 @@ -3372,10 +3373,10 @@ Initial solution 3. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 + Specific Conductance (µS/cm, 25°C) = 190 Density (g/cm³) = 0.99715 Volume (L) = 1.00302 - Viscosity (mPa s) = 0.89005 + Viscosity (mPa s) = 0.89007 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.333e-03 Mass of water (kg) = 1.000e+00 @@ -3555,7 +3556,7 @@ Initial solution 1. pH = 11.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 280 + Specific Conductance (µS/cm, 25°C) = 279 Density (g/cm³) = 0.99714 Volume (L) = 1.00299 Viscosity (mPa s) = 0.89016 @@ -3629,10 +3630,10 @@ Initial solution 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 + Specific Conductance (µS/cm, 25°C) = 190 Density (g/cm³) = 0.99715 Volume (L) = 1.00302 - Viscosity (mPa s) = 0.89005 + Viscosity (mPa s) = 0.89007 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.333e-03 Mass of water (kg) = 1.000e+00 @@ -3703,10 +3704,10 @@ Initial solution 3. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 + Specific Conductance (µS/cm, 25°C) = 190 Density (g/cm³) = 0.99712 Volume (L) = 1.00299 - Viscosity (mPa s) = 0.89010 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.333e-03 Mass of water (kg) = 1.000e+00 diff --git a/phreeqc3-examples/ex6A-B.sel b/phreeqc3-examples/ex6A-B.sel index dbbd6029..81e9f18a 100644 --- a/phreeqc3-examples/ex6A-B.sel +++ b/phreeqc3-examples/ex6A-B.sel @@ -1,22 +1,22 @@ sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar 1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949 - 3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8618 -5.8648 - 4 react 1 -99 0 1 9.10706 8.26456 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 -0.0000 0.0000 -2.5429 - 5 react 1 -99 0 1 9.38811 7.98342 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000 - 6 react 1 -99 0 1 8.35063 9.021 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 + 3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648 + 4 react 1 -99 0 1 9.10706 8.26452 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429 + 5 react 1 -99 0 1 9.38811 7.98357 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 -0.0000 -0.0000 + 6 react 1 -99 0 1 8.35063 9.02099 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135 8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595 8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817 - 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3406 -11.3436 + 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3406 -11.3436 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318 - 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4663 -8.4693 + 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4663 -8.4693 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182 8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 -0.0000 -1.3266 -5.1114 - 8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771 - 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 0.0000 -0.1746 -2.8896 - 8 react 1 -99 0 11 9.07064 8.46954 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 -0.0000 -0.0000 -2.1358 - 8 react 1 -99 0 12 9.22303 8.39576 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 0.0000 -1.2950 - 8 react 1 -99 0 13 9.30283 -3.51489 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610 - 8 react 1 -99 0 14 9.38811 8.43829 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 0.0000 0.0000 + 8 react 1 -99 0 9 8.77515 8.985 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771 + 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 -0.0000 -0.1746 -2.8896 + 8 react 1 -99 0 11 9.07064 8.46955 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 0.0000 -2.1358 + 8 react 1 -99 0 12 9.22303 8.3958 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950 + 8 react 1 -99 0 13 9.30283 -3.51486 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 -0.0000 -0.7610 + 8 react 1 -99 0 14 9.38811 8.43824 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000 diff --git a/phreeqc3-examples/ex7.out b/phreeqc3-examples/ex7.out index 95b95625..0570eece 100644 --- a/phreeqc3-examples/ex7.out +++ b/phreeqc3-examples/ex7.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -127,60 +128,60 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 +CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.519e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -2.453e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.070e-03 6.070e-03 - Ca 2.502e-03 2.502e-03 + C 5.972e-03 5.972e-03 + Ca 2.453e-03 2.453e-03 ----------------------------Description of solution---------------------------- - pH = 6.971 Charge balance - pe = -1.249 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 - Density (g/cm³) = 0.99738 + pH = 6.969 Charge balance + pe = -1.247 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 457 + Density (g/cm³) = 0.99737 Volume (L) = 1.00304 - Viscosity (mPa s) = 0.89254 + Viscosity (mPa s) = 0.89302 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.282e-03 + Ionic strength (mol/kgw) = 7.281e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.004e-03 - Total CO2 (mol/kg) = 6.070e-03 + Total alkalinity (eq/kg) = 4.906e-03 + Total CO2 (mol/kg) = 5.972e-03 Temperature (°C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110124e+02 - Total O = 5.552086e+01 + Total O = 5.552061e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.158e-07 1.069e-07 -6.936 -6.971 -0.035 0.00 - OH- 1.037e-07 9.466e-08 -6.984 -7.024 -0.040 -4.05 + H+ 1.164e-07 1.075e-07 -6.934 -6.969 -0.035 0.00 + OH- 1.032e-07 9.418e-08 -6.986 -7.026 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 4.416e-25 - CH4 4.416e-25 4.424e-25 -24.355 -24.354 0.001 35.46 -C(4) 6.070e-03 - HCO3- 4.882e-03 4.475e-03 -2.311 -2.349 -0.038 24.63 +C(-4) 4.428e-25 + CH4 4.428e-25 4.435e-25 -24.354 -24.353 0.001 35.46 +C(4) 5.972e-03 + HCO3- 4.857e-03 4.452e-03 -2.314 -2.351 -0.038 24.63 CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.000 34.43 - CaHCO3+ 1.050e-04 9.632e-05 -3.979 -4.016 -0.037 9.71 + CaHCO3+ 3.189e-05 2.927e-05 -4.496 -4.534 -0.037 122.68 CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60 - CO3-2 2.780e-06 1.963e-06 -5.556 -5.707 -0.151 -3.84 + CO3-2 2.752e-06 1.943e-06 -5.560 -5.711 -0.151 -3.73 (CO2)2 2.121e-08 2.125e-08 -7.673 -7.673 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.151 -17.97 - CaHCO3+ 1.050e-04 9.632e-05 -3.979 -4.016 -0.037 9.71 +Ca 2.453e-03 + Ca+2 2.415e-03 1.704e-03 -2.617 -2.768 -0.151 -17.97 + CaHCO3+ 3.189e-05 2.927e-05 -4.496 -4.534 -0.037 122.68 CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60 - CaOH+ 2.864e-09 2.618e-09 -8.543 -8.582 -0.039 (0) -H(0) 5.084e-15 - H2 2.542e-15 2.546e-15 -14.595 -14.594 0.001 28.61 + CaOH+ 2.879e-09 2.632e-09 -8.541 -8.580 -0.039 (0) +H(0) 5.087e-15 + H2 2.544e-15 2.548e-15 -14.595 -14.594 0.001 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.193 -63.192 0.001 30.40 @@ -285,64 +286,64 @@ Reaction 1. Elements Molality Moles - C 7.070e-03 7.070e-03 - Ca 2.502e-03 2.502e-03 + C 6.972e-03 6.972e-03 + Ca 2.453e-03 2.453e-03 N 7.000e-05 7.000e-05 ----------------------------Description of solution---------------------------- - pH = 6.832 Charge balance - pe = -3.723 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 456 - Density (g/cm³) = 0.99738 - Volume (L) = 1.00306 - Viscosity (mPa s) = 0.89255 + pH = 6.829 Charge balance + pe = -3.721 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 460 + Density (g/cm³) = 0.99737 + Volume (L) = 1.00307 + Viscosity (mPa s) = 0.89305 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.352e-03 + Ionic strength (mol/kgw) = 7.354e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.073e-03 - Total CO2 (mol/kg) = 6.570e-03 + Total alkalinity (eq/kg) = 4.976e-03 + Total CO2 (mol/kg) = 6.472e-03 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110146e+02 - Total O = 5.552186e+01 + Total O = 5.552161e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.597e-07 1.474e-07 -6.797 -6.832 -0.035 0.00 - OH- 7.527e-08 6.867e-08 -7.123 -7.163 -0.040 -4.05 + H+ 1.605e-07 1.481e-07 -6.795 -6.829 -0.035 0.00 + OH- 7.491e-08 6.835e-08 -7.125 -7.165 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 5.001e-04 CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 35.46 -C(4) 6.570e-03 - HCO3- 4.955e-03 4.540e-03 -2.305 -2.343 -0.038 24.63 +C(4) 6.472e-03 + HCO3- 4.931e-03 4.518e-03 -2.307 -2.345 -0.038 24.63 CO2 1.503e-03 1.504e-03 -2.823 -2.823 0.000 34.43 - CaHCO3+ 1.064e-04 9.758e-05 -3.973 -4.011 -0.037 9.71 - CaCO3 4.082e-06 4.089e-06 -5.389 -5.388 0.001 -14.60 - CO3-2 2.050e-06 1.445e-06 -5.688 -5.840 -0.152 -3.84 + CaHCO3+ 3.232e-05 2.966e-05 -4.490 -4.528 -0.037 122.68 + CaCO3 4.086e-06 4.093e-06 -5.389 -5.388 0.001 -14.60 + CO3-2 2.030e-06 1.431e-06 -5.692 -5.844 -0.152 -3.72 (CO2)2 4.147e-08 4.154e-08 -7.382 -7.382 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.685e-03 -2.621 -2.773 -0.152 -17.97 - CaHCO3+ 1.064e-04 9.758e-05 -3.973 -4.011 -0.037 9.71 - CaCO3 4.082e-06 4.089e-06 -5.389 -5.388 0.001 -14.60 - CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 (0) +Ca 2.453e-03 + Ca+2 2.417e-03 1.702e-03 -2.617 -2.769 -0.152 -17.97 + CaHCO3+ 3.232e-05 2.966e-05 -4.490 -4.528 -0.037 122.68 + CaCO3 4.086e-06 4.093e-06 -5.389 -5.388 0.001 -14.60 + CaOH+ 2.088e-09 1.908e-09 -8.680 -8.720 -0.039 (0) H(0) 8.575e-10 H2 4.288e-10 4.295e-10 -9.368 -9.367 0.001 28.61 -N(-3) 6.986e-05 +N(-3) 6.987e-05 NH4+ 6.962e-05 6.337e-05 -4.157 -4.198 -0.041 (0) - NH3 2.446e-07 2.450e-07 -6.612 -6.611 0.001 (0) -N(0) 1.393e-07 - N2 6.967e-08 6.979e-08 -7.157 -7.156 0.001 29.29 + NH3 2.435e-07 2.439e-07 -6.614 -6.613 0.001 (0) +N(0) 1.380e-07 + N2 6.901e-08 6.913e-08 -7.161 -7.160 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -62.355 -62.395 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.54 + NO3- 0.000e+00 0.000e+00 -84.708 -84.748 -0.040 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 30.40 @@ -391,64 +392,64 @@ Reaction 1. Elements Molality Moles - C 8.070e-03 8.070e-03 - Ca 2.502e-03 2.502e-03 + C 7.972e-03 7.972e-03 + Ca 2.453e-03 2.453e-03 N 1.400e-04 1.400e-04 ----------------------------Description of solution---------------------------- - pH = 6.729 Charge balance - pe = -3.644 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 459 - Density (g/cm³) = 0.99738 + pH = 6.727 Charge balance + pe = -3.642 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 463 + Density (g/cm³) = 0.99737 Volume (L) = 1.00310 - Viscosity (mPa s) = 0.89257 + Viscosity (mPa s) = 0.89307 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.421e-03 + Ionic strength (mol/kgw) = 7.425e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.143e-03 - Total CO2 (mol/kg) = 7.070e-03 + Total alkalinity (eq/kg) = 5.046e-03 + Total CO2 (mol/kg) = 6.972e-03 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110169e+02 - Total O = 5.552286e+01 + Total O = 5.552261e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.025e-07 1.868e-07 -6.694 -6.729 -0.035 0.00 - OH- 5.939e-08 5.417e-08 -7.226 -7.266 -0.040 -4.05 + H+ 2.034e-07 1.877e-07 -6.692 -6.727 -0.035 0.00 + OH- 5.913e-08 5.392e-08 -7.228 -7.268 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.000e-03 CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 35.46 -C(4) 7.070e-03 - HCO3- 5.026e-03 4.603e-03 -2.299 -2.337 -0.038 24.63 +C(4) 6.972e-03 + HCO3- 5.003e-03 4.582e-03 -2.301 -2.339 -0.038 24.63 CO2 1.932e-03 1.934e-03 -2.714 -2.714 0.000 34.43 - CaHCO3+ 1.077e-04 9.878e-05 -3.968 -4.005 -0.038 9.71 - CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60 - CO3-2 1.642e-06 1.156e-06 -5.785 -5.937 -0.152 -3.84 + CaHCO3+ 3.275e-05 3.004e-05 -4.485 -4.522 -0.038 122.68 + CaCO3 3.265e-06 3.271e-06 -5.486 -5.485 0.001 -14.60 + CO3-2 1.627e-06 1.145e-06 -5.789 -5.941 -0.152 -3.72 (CO2)2 6.852e-08 6.864e-08 -7.164 -7.163 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.97 - CaHCO3+ 1.077e-04 9.878e-05 -3.968 -4.005 -0.038 9.71 - CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60 - CaOH+ 1.635e-09 1.494e-09 -8.786 -8.826 -0.039 (0) +Ca 2.453e-03 + Ca+2 2.417e-03 1.700e-03 -2.617 -2.770 -0.153 -17.97 + CaHCO3+ 3.275e-05 3.004e-05 -4.485 -4.522 -0.038 122.68 + CaCO3 3.265e-06 3.271e-06 -5.486 -5.485 0.001 -14.60 + CaOH+ 1.646e-09 1.503e-09 -8.784 -8.823 -0.039 (0) H(0) 9.577e-10 H2 4.789e-10 4.797e-10 -9.320 -9.319 0.001 28.61 N(-3) 1.398e-04 NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 (0) - NH3 3.861e-07 3.868e-07 -6.413 -6.413 0.001 (0) -N(0) 2.492e-07 - N2 1.246e-07 1.248e-07 -6.904 -6.904 0.001 29.29 + NH3 3.844e-07 3.850e-07 -6.415 -6.414 0.001 (0) +N(0) 2.470e-07 + N2 1.235e-07 1.237e-07 -6.908 -6.908 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -62.403 -62.444 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.040 29.54 + NO3- 0.000e+00 0.000e+00 -84.804 -84.845 -0.041 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 30.40 @@ -456,13 +457,13 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.38 -8.71 -8.34 CaCO3 + Aragonite -0.37 -8.71 -8.34 CaCO3 Calcite -0.23 -8.71 -8.48 CaCO3 CH4(g) -0.20 -3.00 -2.80 CH4 CO2(g) -1.25 -2.71 -1.47 CO2 H2(g) -6.22 -9.32 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.73 -6.90 -3.18 N2 + N2(g) -3.73 -6.91 -3.18 N2 NH3(g) -8.18 -6.41 1.77 NH3 O2(g) -70.85 -73.74 -2.89 O2 @@ -497,64 +498,64 @@ Reaction 1. Elements Molality Moles - C 9.070e-03 9.070e-03 - Ca 2.502e-03 2.502e-03 + C 8.972e-03 8.972e-03 + Ca 2.453e-03 2.453e-03 N 2.100e-04 2.100e-04 ----------------------------Description of solution---------------------------- - pH = 6.647 Charge balance - pe = -3.574 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 462 - Density (g/cm³) = 0.99738 + pH = 6.645 Charge balance + pe = -3.572 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 465 + Density (g/cm³) = 0.99737 Volume (L) = 1.00313 - Viscosity (mPa s) = 0.89258 + Viscosity (mPa s) = 0.89310 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.490e-03 + Ionic strength (mol/kgw) = 7.495e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.213e-03 - Total CO2 (mol/kg) = 7.570e-03 + Total alkalinity (eq/kg) = 5.116e-03 + Total CO2 (mol/kg) = 7.472e-03 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 15 Total H = 1.110191e+02 - Total O = 5.552386e+01 + Total O = 5.552361e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.443e-07 2.253e-07 -6.612 -6.647 -0.035 0.00 - OH- 4.927e-08 4.492e-08 -7.307 -7.348 -0.040 -4.05 + H+ 2.453e-07 2.263e-07 -6.610 -6.645 -0.035 0.00 + OH- 4.906e-08 4.473e-08 -7.309 -7.349 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.500e-03 CH4 1.500e-03 1.503e-03 -2.824 -2.823 0.001 35.46 -C(4) 7.570e-03 - HCO3- 5.096e-03 4.666e-03 -2.293 -2.331 -0.038 24.63 +C(4) 7.472e-03 + HCO3- 5.074e-03 4.646e-03 -2.295 -2.333 -0.038 24.63 CO2 2.361e-03 2.364e-03 -2.627 -2.626 0.000 34.43 - CaHCO3+ 1.090e-04 9.995e-05 -3.963 -4.000 -0.038 9.71 - CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60 - CO3-2 1.382e-06 9.714e-07 -5.860 -6.013 -0.153 -3.84 + CaHCO3+ 3.317e-05 3.041e-05 -4.479 -4.517 -0.038 122.68 + CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001 -14.60 + CO3-2 1.370e-06 9.631e-07 -5.863 -6.016 -0.153 -3.72 (CO2)2 1.024e-07 1.025e-07 -6.990 -6.989 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.390e-03 1.679e-03 -2.622 -2.775 -0.153 -17.97 - CaHCO3+ 1.090e-04 9.995e-05 -3.963 -4.000 -0.038 9.71 - CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60 - CaOH+ 1.354e-09 1.237e-09 -8.868 -8.908 -0.039 (0) +Ca 2.453e-03 + Ca+2 2.417e-03 1.698e-03 -2.617 -2.770 -0.153 -17.97 + CaHCO3+ 3.317e-05 3.041e-05 -4.479 -4.517 -0.038 122.68 + CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001 -14.60 + CaOH+ 1.364e-09 1.245e-09 -8.865 -8.905 -0.039 (0) H(0) 1.008e-09 H2 5.040e-10 5.049e-10 -9.298 -9.297 0.001 28.61 N(-3) 2.097e-04 NH4+ 2.092e-04 1.903e-04 -3.679 -3.721 -0.041 (0) - NH3 4.805e-07 4.813e-07 -6.318 -6.318 0.001 (0) -N(0) 3.310e-07 - N2 1.655e-07 1.658e-07 -6.781 -6.781 0.001 29.29 + NH3 4.784e-07 4.792e-07 -6.320 -6.319 0.001 (0) +N(0) 3.281e-07 + N2 1.640e-07 1.643e-07 -6.785 -6.784 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.452 -62.493 -0.041 25.02 + NO2- 0.000e+00 0.000e+00 -62.456 -62.497 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.876 -84.916 -0.041 29.54 + NO3- 0.000e+00 0.000e+00 -84.879 -84.920 -0.041 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.787 -73.787 0.001 30.40 @@ -568,7 +569,7 @@ O(0) 0.000e+00 CO2(g) -1.16 -2.63 -1.47 CO2 H2(g) -6.20 -9.30 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.60 -6.78 -3.18 N2 + N2(g) -3.61 -6.78 -3.18 N2 NH3(g) -8.09 -6.32 1.77 NH3 O2(g) -70.89 -73.79 -2.89 O2 @@ -611,70 +612,70 @@ Component log P P phi Initial Final Delta CH4(g) -0.01 9.866e-01 0.998 0.000e+00 4.502e-04 4.502e-04 CO2(g) -1.09 8.149e-02 0.994 0.000e+00 3.719e-05 3.719e-05 H2O(g) -1.50 3.157e-02 0.995 0.000e+00 1.441e-05 1.441e-05 -N2(g) -3.44 3.640e-04 1.000 0.000e+00 1.661e-07 1.661e-07 +N2(g) -3.44 3.610e-04 1.000 0.000e+00 1.647e-07 1.647e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.583e-03 9.582e-03 - Ca 2.502e-03 2.502e-03 + C 9.485e-03 9.485e-03 + Ca 2.453e-03 2.453e-03 N 2.797e-04 2.797e-04 ----------------------------Description of solution---------------------------- - pH = 6.586 Charge balance - pe = -3.506 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 465 - Density (g/cm³) = 0.99739 + pH = 6.584 Charge balance + pe = -3.504 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 468 + Density (g/cm³) = 0.99738 Volume (L) = 1.00315 - Viscosity (mPa s) = 0.89260 + Viscosity (mPa s) = 0.89313 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.558e-03 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 5.283e-03 - Total CO2 (mol/kg) = 8.033e-03 + Ionic strength (mol/kgw) = 7.565e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.185e-03 + Total CO2 (mol/kg) = 7.935e-03 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110194e+02 - Total O = 5.552477e+01 + Total O = 5.552452e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.813e-07 2.593e-07 -6.551 -6.586 -0.035 0.00 - OH- 4.282e-08 3.903e-08 -7.368 -7.409 -0.040 -4.05 + H+ 2.824e-07 2.604e-07 -6.549 -6.584 -0.035 0.00 + OH- 4.265e-08 3.887e-08 -7.370 -7.410 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.550e-03 CH4 1.550e-03 1.553e-03 -2.810 -2.809 0.001 35.46 -C(4) 8.033e-03 - HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.63 +C(4) 7.935e-03 + HCO3- 5.144e-03 4.708e-03 -2.289 -2.327 -0.038 24.63 CO2 2.753e-03 2.757e-03 -2.560 -2.560 0.000 34.43 - CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72 - CaCO3 2.403e-06 2.408e-06 -5.619 -5.618 0.001 -14.60 - CO3-2 1.218e-06 8.551e-07 -5.914 -6.068 -0.154 -3.83 + CaHCO3+ 3.358e-05 3.077e-05 -4.474 -4.512 -0.038 122.68 + CaCO3 2.411e-06 2.415e-06 -5.618 -5.617 0.001 -14.60 + CO3-2 1.208e-06 8.481e-07 -5.918 -6.072 -0.154 -3.72 (CO2)2 1.392e-07 1.395e-07 -6.856 -6.855 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.389e-03 1.676e-03 -2.622 -2.776 -0.154 -17.96 - CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72 - CaCO3 2.403e-06 2.408e-06 -5.619 -5.618 0.001 -14.60 - CaOH+ 1.175e-09 1.072e-09 -8.930 -8.970 -0.040 (0) +Ca 2.453e-03 + Ca+2 2.417e-03 1.695e-03 -2.617 -2.771 -0.154 -17.96 + CaHCO3+ 3.358e-05 3.077e-05 -4.474 -4.512 -0.038 122.68 + CaCO3 2.411e-06 2.415e-06 -5.618 -5.617 0.001 -14.60 + CaOH+ 1.184e-09 1.080e-09 -8.927 -8.966 -0.040 (0) H(0) 9.779e-10 H2 4.890e-10 4.898e-10 -9.311 -9.310 0.001 28.61 N(-3) 2.792e-04 - NH4+ 2.786e-04 2.533e-04 -3.555 -3.596 -0.041 (0) - NH3 5.557e-07 5.567e-07 -6.255 -6.254 0.001 (0) -N(0) 4.849e-07 - N2 2.424e-07 2.429e-07 -6.615 -6.615 0.001 29.29 + NH4+ 2.787e-04 2.533e-04 -3.555 -3.596 -0.041 (0) + NH3 5.534e-07 5.544e-07 -6.257 -6.256 0.001 (0) +N(0) 4.809e-07 + N2 2.404e-07 2.409e-07 -6.619 -6.618 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.411 -62.451 -0.041 25.02 + NO2- 0.000e+00 0.000e+00 -62.414 -62.455 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.821 -84.862 -0.041 29.54 + NO3- 0.000e+00 0.000e+00 -84.824 -84.865 -0.041 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.761 -73.760 0.001 30.40 @@ -688,8 +689,8 @@ O(0) 0.000e+00 CO2(g) -1.09 -2.56 -1.47 CO2 Pressure 0.1 atm, phi 0.994 H2(g) -6.21 -9.31 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995 - N2(g) -3.44 -6.61 -3.18 N2 Pressure 0.0 atm, phi 1.000 - NH3(g) -8.02 -6.25 1.77 NH3 + N2(g) -3.44 -6.62 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -8.03 -6.26 1.77 NH3 O2(g) -70.87 -73.76 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -729,72 +730,72 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CH4(g) -0.03 9.437e-01 0.998 0.000e+00 2.520e-03 2.520e-03 -CO2(g) -0.91 1.238e-01 0.994 0.000e+00 3.306e-04 3.306e-04 +CO2(g) -0.91 1.238e-01 0.994 0.000e+00 3.305e-04 3.305e-04 H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.432e-05 8.432e-05 -N2(g) -3.01 9.676e-04 1.000 0.000e+00 2.584e-06 2.584e-06 +N2(g) -3.02 9.612e-04 1.000 0.000e+00 2.567e-06 2.567e-06 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.122e-02 1.122e-02 - Ca 2.502e-03 2.502e-03 - N 5.549e-04 5.548e-04 + C 1.112e-02 1.112e-02 + Ca 2.453e-03 2.453e-03 + N 5.549e-04 5.549e-04 ----------------------------Description of solution---------------------------- - pH = 6.426 Charge balance - pe = -3.321 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 475 - Density (g/cm³) = 0.99742 - Volume (L) = 1.00319 - Viscosity (mPa s) = 0.89266 + pH = 6.425 Charge balance + pe = -3.320 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 479 + Density (g/cm³) = 0.99741 + Volume (L) = 1.00320 + Viscosity (mPa s) = 0.89323 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.824e-03 + Ionic strength (mol/kgw) = 7.837e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 5.557e-03 - Total CO2 (mol/kg) = 9.737e-03 + Total alkalinity (eq/kg) = 5.460e-03 + Total CO2 (mol/kg) = 9.640e-03 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.110199e+02 - Total O = 5.552811e+01 + Total O = 5.552787e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.069e-07 3.747e-07 -6.391 -6.426 -0.036 0.00 - OH- 2.968e-08 2.701e-08 -7.528 -7.569 -0.041 -4.05 + H+ 4.083e-07 3.760e-07 -6.389 -6.425 -0.036 0.00 + OH- 2.958e-08 2.692e-08 -7.529 -7.570 -0.041 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.483e-03 CH4 1.483e-03 1.485e-03 -2.829 -2.828 0.001 35.46 -C(4) 9.737e-03 - HCO3- 5.436e-03 4.969e-03 -2.265 -2.304 -0.039 24.63 +C(4) 9.640e-03 + HCO3- 5.419e-03 4.953e-03 -2.266 -2.305 -0.039 24.64 CO2 4.182e-03 4.187e-03 -2.379 -2.378 0.001 34.43 - CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72 - CaCO3 1.736e-06 1.739e-06 -5.761 -5.760 0.001 -14.60 - CO3-2 8.908e-07 6.220e-07 -6.050 -6.206 -0.156 -3.83 + CaHCO3+ 3.516e-05 3.219e-05 -4.454 -4.492 -0.038 122.68 + CaCO3 1.746e-06 1.749e-06 -5.758 -5.757 0.001 -14.60 + CO3-2 8.851e-07 6.179e-07 -6.053 -6.209 -0.156 -3.71 (CO2)2 3.213e-07 3.218e-07 -6.493 -6.492 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.385e-03 1.664e-03 -2.623 -2.779 -0.156 -17.96 - CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72 - CaCO3 1.736e-06 1.739e-06 -5.761 -5.760 0.001 -14.60 - CaOH+ 8.084e-10 7.368e-10 -9.092 -9.133 -0.040 (0) +Ca 2.453e-03 + Ca+2 2.416e-03 1.685e-03 -2.617 -2.773 -0.156 -17.96 + CaHCO3+ 3.516e-05 3.219e-05 -4.454 -4.492 -0.038 122.68 + CaCO3 1.746e-06 1.749e-06 -5.758 -5.757 0.001 -14.60 + CaOH+ 8.161e-10 7.438e-10 -9.088 -9.129 -0.040 (0) H(0) 8.711e-10 H2 4.355e-10 4.363e-10 -9.361 -9.360 0.001 28.61 N(-3) 5.536e-04 - NH4+ 5.528e-04 5.018e-04 -3.257 -3.299 -0.042 (0) - NH3 7.617e-07 7.631e-07 -6.118 -6.117 0.001 (0) -N(0) 1.289e-06 - N2 6.444e-07 6.456e-07 -6.191 -6.190 0.001 29.29 + NH4+ 5.529e-04 5.018e-04 -3.257 -3.299 -0.042 (0) + NH3 7.592e-07 7.606e-07 -6.120 -6.119 0.001 (0) +N(0) 1.280e-06 + N2 6.402e-07 6.413e-07 -6.194 -6.193 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.282 -62.324 -0.041 25.02 + NO2- 0.000e+00 0.000e+00 -62.285 -62.327 -0.042 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.642 -84.684 -0.041 29.54 + NO3- 0.000e+00 0.000e+00 -84.645 -84.687 -0.042 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.661 -73.660 0.001 30.40 @@ -802,13 +803,13 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.65 -8.99 -8.34 CaCO3 - Calcite -0.51 -8.99 -8.48 CaCO3 + Aragonite -0.65 -8.98 -8.34 CaCO3 + Calcite -0.50 -8.98 -8.48 CaCO3 CH4(g) -0.03 -2.83 -2.80 CH4 Pressure 0.9 atm, phi 0.998 CO2(g) -0.91 -2.38 -1.47 CO2 Pressure 0.1 atm, phi 0.994 H2(g) -6.26 -9.36 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995 - N2(g) -3.01 -6.19 -3.18 N2 Pressure 0.0 atm, phi 1.000 + N2(g) -3.02 -6.19 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -7.89 -6.12 1.77 NH3 O2(g) -70.77 -73.66 -2.89 O2 @@ -851,70 +852,70 @@ Component log P P phi Initial Final Delta CH4(g) -0.06 8.731e-01 0.998 0.000e+00 6.645e-03 6.645e-03 CO2(g) -0.72 1.927e-01 0.994 0.000e+00 1.466e-03 1.466e-03 H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.404e-04 2.404e-04 -N2(g) -2.58 2.647e-03 1.000 0.000e+00 2.014e-05 2.014e-05 +N2(g) -2.58 2.636e-03 1.000 0.000e+00 2.006e-05 2.006e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.396e-02 1.396e-02 - Ca 2.502e-03 2.502e-03 + C 1.386e-02 1.386e-02 + Ca 2.453e-03 2.453e-03 N 1.080e-03 1.080e-03 ----------------------------Description of solution---------------------------- pH = 6.272 Charge balance - pe = -3.139 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 496 - Density (g/cm³) = 0.99747 + pe = -3.138 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 499 + Density (g/cm³) = 0.99746 Volume (L) = 1.00327 - Viscosity (mPa s) = 0.89277 + Viscosity (mPa s) = 0.89344 Activity of water = 1.000 - Ionic strength (mol/kgw) = 8.329e-03 + Ionic strength (mol/kgw) = 8.355e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.080e-03 - Total CO2 (mol/kg) = 1.259e-02 + Total alkalinity (eq/kg) = 5.982e-03 + Total CO2 (mol/kg) = 1.249e-02 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 22 Total H = 1.110207e+02 - Total O = 5.553368e+01 + Total O = 5.553344e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.811e-07 5.340e-07 -6.236 -6.272 -0.037 0.00 - OH- 2.088e-08 1.895e-08 -7.680 -7.722 -0.042 -4.04 + H+ 5.823e-07 5.351e-07 -6.235 -6.272 -0.037 0.00 + OH- 2.084e-08 1.891e-08 -7.681 -7.723 -0.042 -4.04 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 C(-4) 1.372e-03 CH4 1.372e-03 1.374e-03 -2.863 -2.862 0.001 35.46 -C(4) 1.259e-02 +C(4) 1.249e-02 CO2 6.509e-03 6.517e-03 -2.187 -2.186 0.001 34.43 - HCO3- 5.951e-03 5.427e-03 -2.225 -2.265 -0.040 24.64 - CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72 - CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60 + HCO3- 5.940e-03 5.416e-03 -2.226 -2.266 -0.040 24.64 + CaHCO3+ 3.812e-05 3.480e-05 -4.419 -4.458 -0.040 122.68 + CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60 (CO2)2 7.781e-07 7.796e-07 -6.109 -6.108 0.001 68.87 - CO3-2 6.893e-07 4.766e-07 -6.162 -6.322 -0.160 -3.82 -Ca 2.502e-03 - Ca+2 2.376e-03 1.642e-03 -2.624 -2.785 -0.161 -17.95 - CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72 - CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60 - CaOH+ 5.610e-10 5.100e-10 -9.251 -9.292 -0.041 (0) + CO3-2 6.869e-07 4.747e-07 -6.163 -6.324 -0.160 -3.70 +Ca 2.453e-03 + Ca+2 2.414e-03 1.667e-03 -2.617 -2.778 -0.161 -17.95 + CaHCO3+ 3.812e-05 3.480e-05 -4.419 -4.458 -0.040 122.68 + CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60 + CaOH+ 5.685e-10 5.168e-10 -9.245 -9.287 -0.041 (0) H(0) 7.648e-10 H2 3.824e-10 3.831e-10 -9.417 -9.417 0.001 28.61 N(-3) 1.076e-03 - NH4+ 1.075e-03 9.732e-04 -2.969 -3.012 -0.043 (0) - NH3 1.036e-06 1.038e-06 -5.984 -5.984 0.001 (0) -N(0) 3.525e-06 - N2 1.763e-06 1.766e-06 -5.754 -5.753 0.001 29.29 + NH4+ 1.075e-03 9.732e-04 -2.968 -3.012 -0.043 (0) + NH3 1.034e-06 1.036e-06 -5.985 -5.984 0.001 (0) +N(0) 3.511e-06 + N2 1.756e-06 1.759e-06 -5.756 -5.755 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.132 -62.174 -0.043 25.02 + NO2- 0.000e+00 0.000e+00 -62.133 -62.176 -0.043 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.435 -84.478 -0.043 29.55 + NO3- 0.000e+00 0.000e+00 -84.437 -84.480 -0.043 29.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.548 -73.547 0.001 30.40 @@ -922,8 +923,8 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.77 -9.11 -8.34 CaCO3 - Calcite -0.63 -9.11 -8.48 CaCO3 + Aragonite -0.77 -9.10 -8.34 CaCO3 + Calcite -0.62 -9.10 -8.48 CaCO3 CH4(g) -0.06 -2.86 -2.80 CH4 Pressure 0.9 atm, phi 0.998 CO2(g) -0.72 -2.19 -1.47 CO2 Pressure 0.2 atm, phi 0.994 H2(g) -6.32 -9.42 -3.10 H2 @@ -971,70 +972,70 @@ Component log P P phi Initial Final Delta CH4(g) -0.11 7.773e-01 0.998 0.000e+00 1.489e-02 1.489e-02 CO2(g) -0.55 2.836e-01 0.994 0.000e+00 5.433e-03 5.433e-03 H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.054e-04 6.054e-04 -N2(g) -2.13 7.474e-03 1.000 0.000e+00 1.432e-04 1.432e-04 +N2(g) -2.13 7.467e-03 1.000 0.000e+00 1.430e-04 1.430e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.775e-02 1.775e-02 - Ca 2.502e-03 2.502e-03 + C 1.765e-02 1.765e-02 + Ca 2.453e-03 2.453e-03 N 1.954e-03 1.954e-03 ----------------------------Description of solution---------------------------- pH = 6.161 Charge balance pe = -3.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 531 - Density (g/cm³) = 0.99755 - Volume (L) = 1.00337 - Viscosity (mPa s) = 0.89296 + Specific Conductance (µS/cm, 25°C) = 532 + Density (g/cm³) = 0.99754 + Volume (L) = 1.00338 + Viscosity (mPa s) = 0.89377 Activity of water = 1.000 - Ionic strength (mol/kgw) = 9.168e-03 + Ionic strength (mol/kgw) = 9.214e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.948e-03 - Total CO2 (mol/kg) = 1.653e-02 + Total alkalinity (eq/kg) = 6.850e-03 + Total CO2 (mol/kg) = 1.643e-02 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110224e+02 - Total O = 5.554139e+01 + Total O = 5.554114e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.533e-07 6.901e-07 -6.123 -6.161 -0.038 0.00 - OH- 1.623e-08 1.466e-08 -7.790 -7.834 -0.044 -4.04 + H+ 7.537e-07 6.903e-07 -6.123 -6.161 -0.038 0.00 + OH- 1.622e-08 1.466e-08 -7.790 -7.834 -0.044 -4.04 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 C(-4) 1.221e-03 CH4 1.221e-03 1.224e-03 -2.913 -2.912 0.001 35.46 -C(4) 1.653e-02 +C(4) 1.643e-02 CO2 9.579e-03 9.592e-03 -2.019 -2.018 0.001 34.43 - HCO3- 6.804e-03 6.181e-03 -2.167 -2.209 -0.042 24.64 - CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72 + HCO3- 6.803e-03 6.178e-03 -2.167 -2.209 -0.042 24.64 + CaHCO3+ 4.289e-05 3.901e-05 -4.368 -4.409 -0.041 122.69 (CO2)2 1.685e-06 1.689e-06 -5.773 -5.772 0.001 68.87 - CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60 - CO3-2 6.170e-07 4.201e-07 -6.210 -6.377 -0.167 -3.80 -Ca 2.502e-03 - Ca+2 2.361e-03 1.607e-03 -2.627 -2.794 -0.167 -17.94 - CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72 - CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60 - CaOH+ 4.266e-10 3.862e-10 -9.370 -9.413 -0.043 (0) + CaCO3 1.152e-06 1.155e-06 -5.938 -5.938 0.001 -14.60 + CO3-2 6.171e-07 4.198e-07 -6.210 -6.377 -0.167 -3.68 +Ca 2.453e-03 + Ca+2 2.409e-03 1.638e-03 -2.618 -2.786 -0.168 -17.94 + CaHCO3+ 4.289e-05 3.901e-05 -4.368 -4.409 -0.041 122.69 + CaCO3 1.152e-06 1.155e-06 -5.938 -5.938 0.001 -14.60 + CaOH+ 4.347e-10 3.935e-10 -9.362 -9.405 -0.043 (0) H(0) 6.743e-10 H2 3.372e-10 3.379e-10 -9.472 -9.471 0.001 28.61 N(-3) 1.944e-03 - NH4+ 1.942e-03 1.750e-03 -2.712 -2.757 -0.045 (0) + NH4+ 1.943e-03 1.750e-03 -2.712 -2.757 -0.045 (0) NH3 1.442e-06 1.445e-06 -5.841 -5.840 0.001 (0) -N(0) 9.954e-06 - N2 4.977e-06 4.988e-06 -5.303 -5.302 0.001 29.29 +N(0) 9.945e-06 + N2 4.972e-06 4.983e-06 -5.303 -5.303 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.934 -61.978 -0.045 25.03 + NO2- 0.000e+00 0.000e+00 -61.934 -61.979 -0.045 25.03 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.183 -84.227 -0.045 29.55 + NO3- 0.000e+00 0.000e+00 -84.183 -84.228 -0.045 29.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.439 -73.438 0.001 30.40 @@ -1042,8 +1043,8 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.83 -9.17 -8.34 CaCO3 - Calcite -0.69 -9.17 -8.48 CaCO3 + Aragonite -0.83 -9.16 -8.34 CaCO3 + Calcite -0.68 -9.16 -8.48 CaCO3 CH4(g) -0.11 -2.91 -2.80 CH4 Pressure 0.8 atm, phi 0.998 CO2(g) -0.55 -2.02 -1.47 CO2 Pressure 0.3 atm, phi 0.994 H2(g) -6.37 -9.47 -3.10 H2 @@ -1091,70 +1092,70 @@ Component log P P phi Initial Final Delta CH4(g) -0.17 6.819e-01 0.998 0.000e+00 3.152e-02 3.152e-02 CO2(g) -0.43 3.697e-01 0.994 0.000e+00 1.709e-02 1.709e-02 H2O(g) -1.50 3.162e-02 0.993 0.000e+00 1.462e-03 1.462e-03 -N2(g) -1.77 1.682e-02 1.000 0.000e+00 7.776e-04 7.776e-04 +N2(g) -1.77 1.683e-02 1.000 0.000e+00 7.780e-04 7.780e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.146e-02 2.146e-02 - Ca 2.502e-03 2.502e-03 - N 2.925e-03 2.925e-03 + C 2.137e-02 2.136e-02 + Ca 2.453e-03 2.453e-03 + N 2.924e-03 2.924e-03 ----------------------------Description of solution---------------------------- pH = 6.101 Charge balance pe = -2.919 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 569 - Density (g/cm³) = 0.99763 + Specific Conductance (µS/cm, 25°C) = 568 + Density (g/cm³) = 0.99762 Volume (L) = 1.00348 - Viscosity (mPa s) = 0.89316 + Viscosity (mPa s) = 0.89414 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.009e-02 + Ionic strength (mol/kgw) = 1.016e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 7.907e-03 - Total CO2 (mol/kg) = 2.039e-02 + Total alkalinity (eq/kg) = 7.808e-03 + Total CO2 (mol/kg) = 2.029e-02 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110249e+02 - Total O = 5.554922e+01 + Total O = 5.554898e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.686e-07 7.931e-07 -6.061 -6.101 -0.040 0.00 - OH- 1.418e-08 1.276e-08 -7.848 -7.894 -0.046 -4.03 + H+ 8.681e-07 7.925e-07 -6.061 -6.101 -0.040 0.00 + OH- 1.420e-08 1.277e-08 -7.848 -7.894 -0.046 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 1.071e-03 CH4 1.071e-03 1.073e-03 -2.970 -2.969 0.001 35.46 -C(4) 2.039e-02 +C(4) 2.029e-02 CO2 1.248e-02 1.250e-02 -1.904 -1.903 0.001 34.43 - HCO3- 7.747e-03 7.009e-03 -2.111 -2.154 -0.043 24.65 - CaHCO3+ 1.550e-04 1.404e-04 -3.810 -3.853 -0.043 9.72 + HCO3- 7.756e-03 7.015e-03 -2.110 -2.154 -0.044 24.65 + CaHCO3+ 4.799e-05 4.348e-05 -4.319 -4.362 -0.043 122.69 (CO2)2 2.862e-06 2.869e-06 -5.543 -5.542 0.001 68.87 - CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60 - CO3-2 6.187e-07 4.145e-07 -6.209 -6.382 -0.174 -3.78 -Ca 2.502e-03 - Ca+2 2.346e-03 1.570e-03 -2.630 -2.804 -0.174 -17.93 - CaHCO3+ 1.550e-04 1.404e-04 -3.810 -3.853 -0.043 9.72 - CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60 - CaOH+ 3.643e-10 3.285e-10 -9.438 -9.484 -0.045 (0) + CaCO3 1.119e-06 1.121e-06 -5.951 -5.950 0.001 -14.60 + CO3-2 6.204e-07 4.152e-07 -6.207 -6.382 -0.174 -3.66 +Ca 2.453e-03 + Ca+2 2.404e-03 1.608e-03 -2.619 -2.794 -0.175 -17.92 + CaHCO3+ 4.799e-05 4.348e-05 -4.319 -4.362 -0.043 122.69 + CaCO3 1.119e-06 1.121e-06 -5.951 -5.950 0.001 -14.60 + CaOH+ 3.734e-10 3.365e-10 -9.428 -9.473 -0.045 (0) H(0) 6.106e-10 H2 3.053e-10 3.060e-10 -9.515 -9.514 0.001 28.61 -N(-3) 2.903e-03 - NH4+ 2.901e-03 2.601e-03 -2.537 -2.585 -0.047 (0) - NH3 1.865e-06 1.869e-06 -5.729 -5.728 0.001 (0) -N(0) 2.240e-05 - N2 1.120e-05 1.123e-05 -4.951 -4.950 0.001 29.29 +N(-3) 2.902e-03 + NH4+ 2.900e-03 2.600e-03 -2.538 -2.585 -0.047 (0) + NH3 1.865e-06 1.870e-06 -5.729 -5.728 0.001 (0) +N(0) 2.241e-05 + N2 1.121e-05 1.123e-05 -4.951 -4.950 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.752 -61.798 -0.047 25.03 + NO2- 0.000e+00 0.000e+00 -61.751 -61.798 -0.047 25.03 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.958 -84.004 -0.047 29.55 + NO3- 0.000e+00 0.000e+00 -83.957 -84.004 -0.047 29.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.353 -73.352 0.001 30.40 @@ -1162,8 +1163,8 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.85 -9.19 -8.34 CaCO3 - Calcite -0.71 -9.19 -8.48 CaCO3 + Aragonite -0.84 -9.18 -8.34 CaCO3 + Calcite -0.70 -9.18 -8.48 CaCO3 CH4(g) -0.17 -2.97 -2.80 CH4 Pressure 0.7 atm, phi 0.998 CO2(g) -0.43 -1.90 -1.47 CO2 Pressure 0.4 atm, phi 0.994 H2(g) -6.41 -9.51 -3.10 H2 @@ -1211,66 +1212,66 @@ Component log P P phi Initial Final Delta CH4(g) -0.21 6.176e-01 0.998 0.000e+00 6.350e-02 6.350e-02 CO2(g) -0.37 4.254e-01 0.994 0.000e+00 4.373e-02 4.373e-02 H2O(g) -1.50 3.163e-02 0.993 0.000e+00 3.252e-03 3.252e-03 -N2(g) -1.60 2.536e-02 1.001 0.000e+00 2.607e-03 2.607e-03 +N2(g) -1.60 2.537e-02 1.001 0.000e+00 2.608e-03 2.608e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.384e-02 2.384e-02 - Ca 2.502e-03 2.502e-03 - N 3.536e-03 3.535e-03 + C 2.374e-02 2.374e-02 + Ca 2.453e-03 2.453e-03 + N 3.533e-03 3.533e-03 ----------------------------Description of solution---------------------------- pH = 6.071 Charge balance - pe = -2.875 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 593 - Density (g/cm³) = 0.99768 + pe = -2.876 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 591 + Density (g/cm³) = 0.99767 Volume (L) = 1.00356 - Viscosity (mPa s) = 0.89329 + Viscosity (mPa s) = 0.89437 Activity of water = 0.999 - Ionic strength (mol/kgw) = 1.067e-02 + Ionic strength (mol/kgw) = 1.075e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 8.506e-03 - Total CO2 (mol/kg) = 2.287e-02 + Total alkalinity (eq/kg) = 8.406e-03 + Total CO2 (mol/kg) = 2.277e-02 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.110282e+02 - Total O = 5.555515e+01 + Total O = 5.555490e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.328e-07 8.501e-07 -6.030 -6.071 -0.040 0.00 - OH- 1.327e-08 1.190e-08 -7.877 -7.924 -0.047 -4.03 + H+ 9.319e-07 8.490e-07 -6.031 -6.071 -0.040 0.00 + OH- 1.329e-08 1.192e-08 -7.877 -7.924 -0.047 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 9.699e-04 CH4 9.699e-04 9.723e-04 -3.013 -3.012 0.001 35.46 -C(4) 2.287e-02 +C(4) 2.277e-02 CO2 1.436e-02 1.439e-02 -1.843 -1.842 0.001 34.43 - HCO3- 8.337e-03 7.524e-03 -2.079 -2.124 -0.045 24.66 - CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73 + HCO3- 8.350e-03 7.534e-03 -2.078 -2.123 -0.045 24.65 + CaHCO3+ 5.109e-05 4.618e-05 -4.292 -4.336 -0.044 122.69 (CO2)2 3.789e-06 3.799e-06 -5.421 -5.420 0.001 68.87 - CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60 - CO3-2 6.257e-07 4.152e-07 -6.204 -6.382 -0.178 -3.76 -Ca 2.502e-03 - Ca+2 2.336e-03 1.549e-03 -2.631 -2.810 -0.178 -17.92 - CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73 - CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60 - CaOH+ 3.362e-10 3.023e-10 -9.473 -9.520 -0.046 (0) -H(0) 5.751e-10 + CaCO3 1.109e-06 1.112e-06 -5.955 -5.954 0.001 -14.60 + CO3-2 6.280e-07 4.162e-07 -6.202 -6.381 -0.179 -3.65 +Ca 2.453e-03 + Ca+2 2.401e-03 1.590e-03 -2.620 -2.799 -0.179 -17.92 + CaHCO3+ 5.109e-05 4.618e-05 -4.292 -4.336 -0.044 122.69 + CaCO3 1.109e-06 1.112e-06 -5.955 -5.954 0.001 -14.60 + CaOH+ 3.456e-10 3.106e-10 -9.461 -9.508 -0.046 (0) +H(0) 5.750e-10 H2 2.875e-10 2.882e-10 -9.541 -9.540 0.001 28.61 -N(-3) 3.502e-03 - NH4+ 3.500e-03 3.130e-03 -2.456 -2.505 -0.049 (0) +N(-3) 3.500e-03 + NH4+ 3.498e-03 3.126e-03 -2.456 -2.505 -0.049 (0) NH3 2.093e-06 2.098e-06 -5.679 -5.678 0.001 (0) -N(0) 3.377e-05 - N2 1.689e-05 1.693e-05 -4.772 -4.771 0.001 29.29 +N(0) 3.379e-05 + N2 1.689e-05 1.694e-05 -4.772 -4.771 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.652 -61.700 -0.048 25.03 N(5) 0.000e+00 @@ -1282,8 +1283,8 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.86 -9.19 -8.34 CaCO3 - Calcite -0.71 -9.19 -8.48 CaCO3 + Aragonite -0.84 -9.18 -8.34 CaCO3 + Calcite -0.70 -9.18 -8.48 CaCO3 CH4(g) -0.21 -3.01 -2.80 CH4 Pressure 0.6 atm, phi 0.998 CO2(g) -0.37 -1.84 -1.47 CO2 Pressure 0.4 atm, phi 0.994 H2(g) -6.44 -9.54 -3.10 H2 @@ -1331,70 +1332,70 @@ Component log P P phi Initial Final Delta CH4(g) -0.24 5.807e-01 0.998 0.000e+00 1.292e-01 1.292e-01 CO2(g) -0.34 4.570e-01 0.994 0.000e+00 1.017e-01 1.017e-01 H2O(g) -1.50 3.163e-02 0.993 0.000e+00 7.039e-03 7.039e-03 -N2(g) -1.51 3.067e-02 1.001 0.000e+00 6.826e-03 6.826e-03 +N2(g) -1.51 3.068e-02 1.001 0.000e+00 6.827e-03 6.827e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.516e-02 2.516e-02 - Ca 2.502e-03 2.502e-03 - N 3.849e-03 3.849e-03 + C 2.506e-02 2.506e-02 + Ca 2.453e-03 2.453e-03 + N 3.846e-03 3.845e-03 ----------------------------Description of solution---------------------------- - pH = 6.054 Charge balance - pe = -2.852 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 605 - Density (g/cm³) = 0.99771 - Volume (L) = 1.00364 - Viscosity (mPa s) = 0.89335 + pH = 6.055 Charge balance + pe = -2.853 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 602 + Density (g/cm³) = 0.99770 + Volume (L) = 1.00365 + Viscosity (mPa s) = 0.89448 Activity of water = 0.999 - Ionic strength (mol/kgw) = 1.097e-02 + Ionic strength (mol/kgw) = 1.105e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 8.812e-03 - Total CO2 (mol/kg) = 2.425e-02 + Total alkalinity (eq/kg) = 8.711e-03 + Total CO2 (mol/kg) = 2.415e-02 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110340e+02 - Total O = 5.556044e+01 + Total O = 5.556019e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.693e-07 8.824e-07 -6.014 -6.054 -0.041 0.00 - OH- 1.280e-08 1.147e-08 -7.893 -7.941 -0.048 -4.03 + H+ 9.682e-07 8.811e-07 -6.014 -6.055 -0.041 0.00 + OH- 1.282e-08 1.148e-08 -7.892 -7.940 -0.048 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 9.119e-04 CH4 9.119e-04 9.142e-04 -3.040 -3.039 0.001 35.46 -C(4) 2.425e-02 +C(4) 2.415e-02 CO2 1.543e-02 1.546e-02 -1.812 -1.811 0.001 34.43 - HCO3- 8.638e-03 7.787e-03 -2.064 -2.109 -0.045 24.66 - CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73 + HCO3- 8.653e-03 7.798e-03 -2.063 -2.108 -0.045 24.65 + CaHCO3+ 5.266e-05 4.754e-05 -4.279 -4.323 -0.044 122.69 (CO2)2 4.373e-06 4.384e-06 -5.359 -5.358 0.001 68.87 - CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60 - CO3-2 6.268e-07 4.139e-07 -6.203 -6.383 -0.180 -3.76 -Ca 2.502e-03 - Ca+2 2.331e-03 1.539e-03 -2.632 -2.813 -0.181 -17.91 - CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73 - CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60 - CaOH+ 3.220e-10 2.892e-10 -9.492 -9.539 -0.047 (0) + CaCO3 1.100e-06 1.103e-06 -5.959 -5.958 0.001 -14.60 + CO3-2 6.294e-07 4.151e-07 -6.201 -6.382 -0.181 -3.65 +Ca 2.453e-03 + Ca+2 2.399e-03 1.581e-03 -2.620 -2.801 -0.181 -17.91 + CaHCO3+ 5.266e-05 4.754e-05 -4.279 -4.323 -0.044 122.69 + CaCO3 1.100e-06 1.103e-06 -5.959 -5.958 0.001 -14.60 + CaOH+ 3.315e-10 2.977e-10 -9.479 -9.526 -0.047 (0) H(0) 5.562e-10 H2 2.781e-10 2.788e-10 -9.556 -9.555 0.001 28.61 -N(-3) 3.808e-03 - NH4+ 3.806e-03 3.399e-03 -2.420 -2.469 -0.049 (0) - NH3 2.189e-06 2.195e-06 -5.660 -5.659 0.001 (0) -N(0) 4.085e-05 - N2 2.042e-05 2.048e-05 -4.690 -4.689 0.001 29.29 +N(-3) 3.805e-03 + NH4+ 3.803e-03 3.394e-03 -2.420 -2.469 -0.049 (0) + NH3 2.190e-06 2.195e-06 -5.660 -5.659 0.001 (0) +N(0) 4.086e-05 + N2 2.043e-05 2.048e-05 -4.690 -4.689 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.605 -61.653 -0.048 25.04 + NO2- 0.000e+00 0.000e+00 -61.604 -61.653 -0.049 25.04 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.771 -83.819 -0.048 29.56 + NO3- 0.000e+00 0.000e+00 -83.770 -83.818 -0.049 29.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.272 -73.271 0.001 30.40 @@ -1402,8 +1403,8 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.86 -9.20 -8.34 CaCO3 - Calcite -0.72 -9.20 -8.48 CaCO3 + Aragonite -0.85 -9.18 -8.34 CaCO3 + Calcite -0.70 -9.18 -8.48 CaCO3 CH4(g) -0.24 -3.04 -2.80 CH4 Pressure 0.6 atm, phi 0.998 CO2(g) -0.34 -1.81 -1.47 CO2 Pressure 0.5 atm, phi 0.994 H2(g) -6.45 -9.55 -3.10 H2 @@ -1457,64 +1458,64 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02 Elements Molality Moles - C 2.581e-02 2.581e-02 - Ca 2.502e-03 2.502e-03 - N 3.996e-03 3.996e-03 + C 2.571e-02 2.571e-02 + Ca 2.453e-03 2.453e-03 + N 3.992e-03 3.992e-03 ----------------------------Description of solution---------------------------- - pH = 6.046 Charge balance - pe = -2.840 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 610 - Density (g/cm³) = 0.99772 + pH = 6.047 Charge balance + pe = -2.841 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 608 + Density (g/cm³) = 0.99771 Volume (L) = 1.00376 - Viscosity (mPa s) = 0.89338 + Viscosity (mPa s) = 0.89454 Activity of water = 0.999 - Ionic strength (mol/kgw) = 1.111e-02 + Ionic strength (mol/kgw) = 1.119e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.955e-03 - Total CO2 (mol/kg) = 2.493e-02 + Total alkalinity (eq/kg) = 8.853e-03 + Total CO2 (mol/kg) = 2.483e-02 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110450e+02 - Total O = 5.556719e+01 + Total O = 5.556694e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.882e-07 8.992e-07 -6.005 -6.046 -0.041 0.00 - OH- 1.256e-08 1.125e-08 -7.901 -7.949 -0.048 -4.03 + H+ 9.870e-07 8.978e-07 -6.006 -6.047 -0.041 0.00 + OH- 1.259e-08 1.127e-08 -7.900 -7.948 -0.048 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 8.824e-04 - CH4 8.824e-04 8.847e-04 -3.054 -3.053 0.001 35.46 -C(4) 2.493e-02 + CH4 8.824e-04 8.846e-04 -3.054 -3.053 0.001 35.46 +C(4) 2.483e-02 CO2 1.597e-02 1.600e-02 -1.797 -1.796 0.001 34.43 - HCO3- 8.779e-03 7.909e-03 -2.057 -2.102 -0.045 24.66 - CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73 + HCO3- 8.795e-03 7.921e-03 -2.056 -2.101 -0.045 24.65 + CaHCO3+ 5.338e-05 4.816e-05 -4.273 -4.317 -0.045 122.69 (CO2)2 4.685e-06 4.697e-06 -5.329 -5.328 0.001 68.87 - CaCO3 1.060e-06 1.063e-06 -5.975 -5.974 0.001 -14.60 - CO3-2 6.261e-07 4.125e-07 -6.203 -6.385 -0.181 -3.75 -Ca 2.502e-03 - Ca+2 2.329e-03 1.534e-03 -2.633 -2.814 -0.181 -17.91 - CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73 - CaCO3 1.060e-06 1.063e-06 -5.975 -5.974 0.001 -14.60 - CaOH+ 3.152e-10 2.829e-10 -9.501 -9.548 -0.047 (0) + CaCO3 1.093e-06 1.096e-06 -5.961 -5.960 0.001 -14.60 + CO3-2 6.288e-07 4.138e-07 -6.201 -6.383 -0.182 -3.64 +Ca 2.453e-03 + Ca+2 2.398e-03 1.577e-03 -2.620 -2.802 -0.182 -17.91 + CaHCO3+ 5.338e-05 4.816e-05 -4.273 -4.317 -0.045 122.69 + CaCO3 1.093e-06 1.096e-06 -5.961 -5.960 0.001 -14.60 + CaOH+ 3.247e-10 2.913e-10 -9.489 -9.536 -0.047 (0) H(0) 5.469e-10 H2 2.734e-10 2.741e-10 -9.563 -9.562 0.001 28.61 -N(-3) 3.952e-03 - NH4+ 3.949e-03 3.524e-03 -2.403 -2.453 -0.049 (0) - NH3 2.228e-06 2.233e-06 -5.652 -5.651 0.001 (0) +N(-3) 3.947e-03 + NH4+ 3.945e-03 3.519e-03 -2.404 -2.454 -0.050 (0) + NH3 2.228e-06 2.234e-06 -5.652 -5.651 0.001 (0) N(0) 4.449e-05 - N2 2.224e-05 2.230e-05 -4.653 -4.652 0.001 29.29 + N2 2.225e-05 2.230e-05 -4.653 -4.652 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.583 -61.632 -0.049 25.04 + NO2- 0.000e+00 0.000e+00 -61.583 -61.631 -0.049 25.04 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.742 -83.790 -0.049 29.56 + NO3- 0.000e+00 0.000e+00 -83.741 -83.790 -0.049 29.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.258 -73.256 0.001 30.40 @@ -1522,8 +1523,8 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.86 -9.20 -8.34 CaCO3 - Calcite -0.72 -9.20 -8.48 CaCO3 + Aragonite -0.85 -9.19 -8.34 CaCO3 + Calcite -0.71 -9.19 -8.48 CaCO3 CH4(g) -0.25 -3.05 -2.80 CH4 Pressure 0.6 atm, phi 0.998 CO2(g) -0.33 -1.80 -1.47 CO2 Pressure 0.5 atm, phi 0.994 H2(g) -6.46 -9.56 -3.10 H2 @@ -1577,64 +1578,64 @@ N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02 Elements Molality Moles - C 2.614e-02 2.614e-02 - Ca 2.501e-03 2.502e-03 - N 4.066e-03 4.067e-03 + C 2.603e-02 2.604e-02 + Ca 2.452e-03 2.453e-03 + N 4.062e-03 4.063e-03 ----------------------------Description of solution---------------------------- - pH = 6.042 Charge balance - pe = -2.834 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 613 - Density (g/cm³) = 0.99773 - Volume (L) = 1.00396 - Viscosity (mPa s) = 0.89339 + pH = 6.043 Charge balance + pe = -2.835 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 610 + Density (g/cm³) = 0.99772 + Volume (L) = 1.00397 + Viscosity (mPa s) = 0.89456 Activity of water = 0.999 - Ionic strength (mol/kgw) = 1.117e-02 + Ionic strength (mol/kgw) = 1.126e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.022e-03 - Total CO2 (mol/kg) = 2.527e-02 + Total alkalinity (eq/kg) = 8.920e-03 + Total CO2 (mol/kg) = 2.517e-02 Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110669e+02 - Total O = 5.557876e+01 + Total O = 5.557851e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.978e-07 9.078e-07 -6.001 -6.042 -0.041 0.00 - OH- 1.245e-08 1.114e-08 -7.905 -7.953 -0.048 -4.03 + H+ 9.966e-07 9.064e-07 -6.001 -6.043 -0.041 0.00 + OH- 1.247e-08 1.116e-08 -7.904 -7.952 -0.048 -4.03 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 -C(-4) 8.677e-04 - CH4 8.677e-04 8.699e-04 -3.062 -3.061 0.001 35.46 -C(4) 2.527e-02 +C(-4) 8.676e-04 + CH4 8.676e-04 8.699e-04 -3.062 -3.061 0.001 35.46 +C(4) 2.517e-02 CO2 1.624e-02 1.627e-02 -1.789 -1.789 0.001 34.43 - HCO3- 8.845e-03 7.967e-03 -2.053 -2.099 -0.045 24.66 - CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73 + HCO3- 8.862e-03 7.979e-03 -2.052 -2.098 -0.046 24.65 + CaHCO3+ 5.371e-05 4.845e-05 -4.270 -4.315 -0.045 122.69 (CO2)2 4.845e-06 4.858e-06 -5.315 -5.314 0.001 68.87 - CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60 - CO3-2 6.254e-07 4.116e-07 -6.204 -6.385 -0.182 -3.75 -Ca 2.501e-03 - Ca+2 2.328e-03 1.531e-03 -2.633 -2.815 -0.182 -17.91 - CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73 - CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60 - CaOH+ 3.118e-10 2.797e-10 -9.506 -9.553 -0.047 (0) + CaCO3 1.090e-06 1.092e-06 -5.963 -5.962 0.001 -14.60 + CO3-2 6.281e-07 4.129e-07 -6.202 -6.384 -0.182 -3.64 +Ca 2.452e-03 + Ca+2 2.397e-03 1.575e-03 -2.620 -2.803 -0.183 -17.91 + CaHCO3+ 5.371e-05 4.845e-05 -4.270 -4.315 -0.045 122.69 + CaCO3 1.090e-06 1.092e-06 -5.963 -5.962 0.001 -14.60 + CaOH+ 3.213e-10 2.882e-10 -9.493 -9.540 -0.047 (0) H(0) 5.423e-10 H2 2.711e-10 2.718e-10 -9.567 -9.566 0.001 28.61 -N(-3) 4.020e-03 - NH4+ 4.018e-03 3.584e-03 -2.396 -2.446 -0.050 (0) +N(-3) 4.016e-03 + NH4+ 4.014e-03 3.579e-03 -2.396 -2.446 -0.050 (0) NH3 2.244e-06 2.250e-06 -5.649 -5.648 0.001 (0) -N(0) 4.630e-05 +N(0) 4.631e-05 N2 2.315e-05 2.321e-05 -4.635 -4.634 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.573 -61.622 -0.049 25.04 + NO2- 0.000e+00 0.000e+00 -61.572 -61.621 -0.049 25.04 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.728 -83.777 -0.049 29.56 + NO3- 0.000e+00 0.000e+00 -83.727 -83.776 -0.049 29.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.250 -73.249 0.001 30.40 @@ -1642,8 +1643,8 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.86 -9.20 -8.34 CaCO3 - Calcite -0.72 -9.20 -8.48 CaCO3 + Aragonite -0.85 -9.19 -8.34 CaCO3 + Calcite -0.71 -9.19 -8.48 CaCO3 CH4(g) -0.26 -3.06 -2.80 CH4 Pressure 0.6 atm, phi 0.998 CO2(g) -0.32 -1.79 -1.47 CO2 Pressure 0.5 atm, phi 0.994 H2(g) -6.46 -9.57 -3.10 H2 @@ -1708,7 +1709,7 @@ Total pressure: 0.06 atmospheres ---------------------------------- Component log P P Initial Final Delta -CH4(g) -21.55 2.803e-22 2.657e-22 2.657e-22 0.000e+00 +CH4(g) -21.55 2.810e-22 2.664e-22 2.664e-22 0.000e+00 CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00 H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00 N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00 @@ -1754,73 +1755,73 @@ Total pressure: 0.06 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -3.26 5.527e-04 1.000 2.657e-22 5.242e-04 5.242e-04 -CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.563e-04 -H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.336e-05 -N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05 +CH4(g) -3.26 5.527e-04 1.000 2.664e-22 5.242e-04 5.242e-04 +CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.562e-04 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05 +N2(g) -4.45 3.523e-05 1.000 0.000e+00 3.341e-05 3.341e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.089e-03 6.089e-03 - Ca 2.502e-03 2.502e-03 - N 3.156e-06 3.156e-06 + C 5.992e-03 5.992e-03 + Ca 2.453e-03 2.453e-03 + N 3.171e-06 3.171e-06 ----------------------------Description of solution---------------------------- - pH = 6.965 Charge balance - pe = -3.529 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 - Density (g/cm³) = 0.99734 + pH = 6.963 Charge balance + pe = -3.527 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 457 + Density (g/cm³) = 0.99733 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89304 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.285e-03 + Ionic strength (mol/kgw) = 7.284e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.007e-03 - Total CO2 (mol/kg) = 6.089e-03 + Total alkalinity (eq/kg) = 4.909e-03 + Total CO2 (mol/kg) = 5.991e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.06 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110125e+02 - Total O = 5.552090e+01 + Total O = 5.552066e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.174e-07 1.084e-07 -6.930 -6.965 -0.035 0.00 - OH- 1.023e-07 9.337e-08 -6.990 -7.030 -0.040 -4.05 + H+ 1.180e-07 1.089e-07 -6.928 -6.963 -0.035 0.00 + OH- 1.018e-07 9.291e-08 -6.992 -7.032 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 8.710e-07 CH4 8.710e-07 8.724e-07 -6.060 -6.059 0.001 35.45 -C(4) 6.089e-03 - HCO3- 4.885e-03 4.478e-03 -2.311 -2.349 -0.038 24.63 +C(4) 5.991e-03 + HCO3- 4.861e-03 4.455e-03 -2.313 -2.351 -0.038 24.63 CO2 1.090e-03 1.091e-03 -2.963 -2.962 0.000 34.43 - CaHCO3+ 1.050e-04 9.638e-05 -3.979 -4.016 -0.037 9.71 + CaHCO3+ 3.191e-05 2.929e-05 -4.496 -4.533 -0.037 122.68 CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61 - CO3-2 2.745e-06 1.938e-06 -5.562 -5.713 -0.151 -3.85 + CO3-2 2.717e-06 1.918e-06 -5.566 -5.717 -0.151 -3.73 (CO2)2 2.182e-08 2.186e-08 -7.661 -7.660 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.050e-04 9.638e-05 -3.979 -4.016 -0.037 9.71 +Ca 2.453e-03 + Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 + CaHCO3+ 3.191e-05 2.929e-05 -4.496 -4.533 -0.037 122.68 CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61 - CaOH+ 2.825e-09 2.583e-09 -8.549 -8.588 -0.039 (0) + CaOH+ 2.840e-09 2.596e-09 -8.547 -8.586 -0.039 (0) H(0) 1.898e-10 H2 9.492e-11 9.508e-11 -10.023 -10.022 0.001 28.61 -N(-3) 3.109e-06 - NH4+ 3.094e-06 2.817e-06 -5.509 -5.550 -0.041 (0) +N(-3) 3.124e-06 + NH4+ 3.109e-06 2.831e-06 -5.507 -5.548 -0.041 (0) NH3 1.479e-08 1.481e-08 -7.830 -7.829 0.001 (0) -N(0) 4.697e-08 +N(0) 4.695e-08 N2 2.348e-08 2.352e-08 -7.629 -7.629 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.471 -61.511 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.474 -61.514 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.169 -83.210 -0.040 29.54 + NO3- 0.000e+00 0.000e+00 -83.172 -83.212 -0.040 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 30.40 @@ -1874,73 +1875,73 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.96 1.106e-03 1.000 2.657e-22 1.049e-03 1.049e-03 +CH4(g) -2.96 1.106e-03 1.000 2.664e-22 1.049e-03 1.049e-03 CO2(g) -1.49 3.256e-02 1.000 2.997e-02 3.088e-02 9.119e-04 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.366e-05 -N2(g) -4.15 7.072e-05 1.000 0.000e+00 6.707e-05 6.707e-05 +N2(g) -4.15 7.071e-05 1.000 0.000e+00 6.706e-05 6.706e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.109e-03 6.109e-03 - Ca 2.502e-03 2.502e-03 - N 5.856e-06 5.855e-06 + C 6.012e-03 6.012e-03 + Ca 2.453e-03 2.453e-03 + N 5.884e-06 5.883e-06 ----------------------------Description of solution---------------------------- - pH = 6.959 Charge balance - pe = -3.560 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 - Density (g/cm³) = 0.99734 + pH = 6.957 Charge balance + pe = -3.558 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 457 + Density (g/cm³) = 0.99733 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89304 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.287e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.009e-03 - Total CO2 (mol/kg) = 6.108e-03 + Total alkalinity (eq/kg) = 4.912e-03 + Total CO2 (mol/kg) = 6.010e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 25 Total H = 1.110126e+02 - Total O = 5.552099e+01 + Total O = 5.552075e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.191e-07 1.099e-07 -6.924 -6.959 -0.035 0.00 - OH- 1.008e-07 9.205e-08 -6.996 -7.036 -0.040 -4.05 + H+ 1.197e-07 1.105e-07 -6.922 -6.957 -0.035 0.00 + OH- 1.003e-07 9.159e-08 -6.999 -7.038 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 1.742e-06 CH4 1.742e-06 1.745e-06 -5.759 -5.758 0.001 35.45 -C(4) 6.108e-03 - HCO3- 4.888e-03 4.480e-03 -2.311 -2.349 -0.038 24.63 +C(4) 6.010e-03 + HCO3- 4.864e-03 4.458e-03 -2.313 -2.351 -0.038 24.63 CO2 1.106e-03 1.108e-03 -2.956 -2.956 0.000 34.43 - CaHCO3+ 1.051e-04 9.643e-05 -3.979 -4.016 -0.037 9.71 + CaHCO3+ 3.193e-05 2.930e-05 -4.496 -4.533 -0.037 122.68 CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61 - CO3-2 2.707e-06 1.911e-06 -5.567 -5.719 -0.151 -3.85 + CO3-2 2.680e-06 1.892e-06 -5.572 -5.723 -0.151 -3.73 (CO2)2 2.248e-08 2.252e-08 -7.648 -7.647 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.051e-04 9.643e-05 -3.979 -4.016 -0.037 9.71 +Ca 2.453e-03 + Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 + CaHCO3+ 3.193e-05 2.930e-05 -4.496 -4.533 -0.037 122.68 CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61 - CaOH+ 2.785e-09 2.546e-09 -8.555 -8.594 -0.039 (0) + CaOH+ 2.799e-09 2.559e-09 -8.553 -8.592 -0.039 (0) H(0) 2.249e-10 H2 1.125e-10 1.127e-10 -9.949 -9.948 0.001 28.61 -N(-3) 5.761e-06 - NH4+ 5.734e-06 5.221e-06 -5.242 -5.282 -0.041 (0) +N(-3) 5.790e-06 + NH4+ 5.762e-06 5.247e-06 -5.239 -5.280 -0.041 (0) NH3 2.702e-08 2.706e-08 -7.568 -7.568 0.001 (0) -N(0) 9.425e-08 - N2 4.713e-08 4.720e-08 -7.327 -7.326 0.001 29.29 +N(0) 9.423e-08 + N2 4.712e-08 4.719e-08 -7.327 -7.326 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.437 -61.477 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.439 -61.479 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.209 -83.249 -0.040 29.54 + NO3- 0.000e+00 0.000e+00 -83.211 -83.251 -0.040 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.484 -72.484 0.001 30.40 @@ -1994,73 +1995,73 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.78 1.659e-03 1.000 2.657e-22 1.573e-03 1.573e-03 +CH4(g) -2.78 1.659e-03 1.000 2.664e-22 1.573e-03 1.573e-03 CO2(g) -1.48 3.304e-02 1.000 2.997e-02 3.134e-02 1.368e-03 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.396e-05 -N2(g) -3.97 1.063e-04 1.000 0.000e+00 1.008e-04 1.008e-04 +N2(g) -3.97 1.062e-04 1.000 0.000e+00 1.008e-04 1.008e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.129e-03 6.129e-03 - Ca 2.502e-03 2.502e-03 - N 8.435e-06 8.434e-06 + C 6.032e-03 6.031e-03 + Ca 2.453e-03 2.453e-03 + N 8.475e-06 8.475e-06 ----------------------------Description of solution---------------------------- - pH = 6.953 Charge balance - pe = -3.575 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 - Density (g/cm³) = 0.99734 + pH = 6.951 Charge balance + pe = -3.573 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 457 + Density (g/cm³) = 0.99733 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89304 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.290e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.012e-03 - Total CO2 (mol/kg) = 6.127e-03 + Total alkalinity (eq/kg) = 4.914e-03 + Total CO2 (mol/kg) = 6.029e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 28 Total H = 1.110127e+02 - Total O = 5.552108e+01 + Total O = 5.552083e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.208e-07 1.115e-07 -6.918 -6.953 -0.035 0.00 - OH- 9.944e-08 9.076e-08 -7.002 -7.042 -0.040 -4.05 + H+ 1.214e-07 1.121e-07 -6.916 -6.951 -0.035 0.00 + OH- 9.894e-08 9.031e-08 -7.005 -7.044 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 2.613e-06 CH4 2.613e-06 2.618e-06 -5.583 -5.582 0.001 35.45 -C(4) 6.127e-03 - HCO3- 4.891e-03 4.483e-03 -2.311 -2.348 -0.038 24.63 +C(4) 6.029e-03 + HCO3- 4.866e-03 4.460e-03 -2.313 -2.351 -0.038 24.63 CO2 1.123e-03 1.124e-03 -2.950 -2.949 0.000 34.43 - CaHCO3+ 1.051e-04 9.647e-05 -3.978 -4.016 -0.037 9.71 - CaCO3 5.334e-06 5.342e-06 -5.273 -5.272 0.001 -14.61 - CO3-2 2.671e-06 1.885e-06 -5.573 -5.725 -0.151 -3.85 + CaHCO3+ 3.194e-05 2.932e-05 -4.496 -4.533 -0.037 122.68 + CaCO3 5.334e-06 5.343e-06 -5.273 -5.272 0.001 -14.61 + CO3-2 2.644e-06 1.867e-06 -5.578 -5.729 -0.151 -3.73 (CO2)2 2.315e-08 2.319e-08 -7.635 -7.635 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.051e-04 9.647e-05 -3.978 -4.016 -0.037 9.71 - CaCO3 5.334e-06 5.342e-06 -5.273 -5.272 0.001 -14.61 - CaOH+ 2.746e-09 2.510e-09 -8.561 -8.600 -0.039 (0) +Ca 2.453e-03 + Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 + CaHCO3+ 3.194e-05 2.932e-05 -4.496 -4.533 -0.037 122.68 + CaCO3 5.334e-06 5.343e-06 -5.273 -5.272 0.001 -14.61 + CaOH+ 2.760e-09 2.523e-09 -8.559 -8.598 -0.039 (0) H(0) 2.480e-10 H2 1.240e-10 1.242e-10 -9.907 -9.906 0.001 28.61 -N(-3) 8.293e-06 - NH4+ 8.255e-06 7.516e-06 -5.083 -5.124 -0.041 (0) +N(-3) 8.333e-06 + NH4+ 8.295e-06 7.553e-06 -5.081 -5.122 -0.041 (0) NH3 3.835e-08 3.841e-08 -7.416 -7.416 0.001 (0) N(0) 1.416e-07 - N2 7.081e-08 7.093e-08 -7.150 -7.149 0.001 29.29 + N2 7.080e-08 7.092e-08 -7.150 -7.149 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.418 -61.458 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.420 -61.461 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.232 -83.273 -0.040 29.54 + NO3- 0.000e+00 0.000e+00 -83.235 -83.275 -0.040 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.569 -72.569 0.001 30.40 @@ -2114,7 +2115,7 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.66 2.212e-03 1.000 2.657e-22 2.097e-03 2.097e-03 +CH4(g) -2.66 2.212e-03 1.000 2.664e-22 2.097e-03 2.097e-03 CO2(g) -1.47 3.352e-02 1.000 2.997e-02 3.179e-02 1.823e-03 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.426e-05 N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04 @@ -2123,64 +2124,64 @@ N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04 Elements Molality Moles - C 6.149e-03 6.149e-03 - Ca 2.502e-03 2.502e-03 - N 1.095e-05 1.095e-05 + C 6.051e-03 6.051e-03 + Ca 2.453e-03 2.453e-03 + N 1.100e-05 1.100e-05 ----------------------------Description of solution---------------------------- - pH = 6.947 Charge balance - pe = -3.584 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 - Density (g/cm³) = 0.99734 - Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89255 + pH = 6.944 Charge balance + pe = -3.581 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 458 + Density (g/cm³) = 0.99733 + Volume (L) = 1.00309 + Viscosity (mPa s) = 0.89304 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.293e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.014e-03 - Total CO2 (mol/kg) = 6.145e-03 + Total alkalinity (eq/kg) = 4.917e-03 + Total CO2 (mol/kg) = 6.048e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 28 Total H = 1.110128e+02 - Total O = 5.552117e+01 + Total O = 5.552092e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.225e-07 1.131e-07 -6.912 -6.947 -0.035 0.00 - OH- 9.806e-08 8.951e-08 -7.008 -7.048 -0.040 -4.05 + H+ 1.231e-07 1.136e-07 -6.910 -6.944 -0.035 0.00 + OH- 9.758e-08 8.906e-08 -7.011 -7.050 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 3.485e-06 CH4 3.485e-06 3.491e-06 -5.458 -5.457 0.001 35.45 -C(4) 6.145e-03 - HCO3- 4.893e-03 4.485e-03 -2.310 -2.348 -0.038 24.63 +C(4) 6.048e-03 + HCO3- 4.869e-03 4.463e-03 -2.313 -2.350 -0.038 24.63 CO2 1.139e-03 1.140e-03 -2.943 -2.943 0.000 34.43 - CaHCO3+ 1.052e-04 9.652e-05 -3.978 -4.015 -0.037 9.71 - CaCO3 5.262e-06 5.271e-06 -5.279 -5.278 0.001 -14.61 - CO3-2 2.636e-06 1.860e-06 -5.579 -5.730 -0.151 -3.85 + CaHCO3+ 3.196e-05 2.933e-05 -4.495 -4.533 -0.037 122.68 + CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61 + CO3-2 2.609e-06 1.842e-06 -5.583 -5.735 -0.151 -3.73 (CO2)2 2.383e-08 2.387e-08 -7.623 -7.622 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.052e-04 9.652e-05 -3.978 -4.015 -0.037 9.71 - CaCO3 5.262e-06 5.271e-06 -5.279 -5.278 0.001 -14.61 - CaOH+ 2.708e-09 2.475e-09 -8.567 -8.606 -0.039 (0) +Ca 2.453e-03 + Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 + CaHCO3+ 3.196e-05 2.933e-05 -4.495 -4.533 -0.037 122.68 + CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61 + CaOH+ 2.722e-09 2.488e-09 -8.565 -8.604 -0.039 (0) H(0) 2.656e-10 H2 1.328e-10 1.330e-10 -9.877 -9.876 0.001 28.61 -N(-3) 1.076e-05 - NH4+ 1.071e-05 9.756e-06 -4.970 -5.011 -0.041 (0) - NH3 4.909e-08 4.917e-08 -7.309 -7.308 0.001 (0) +N(-3) 1.082e-05 + NH4+ 1.077e-05 9.803e-06 -4.968 -5.009 -0.041 (0) + NH3 4.908e-08 4.916e-08 -7.309 -7.308 0.001 (0) N(0) 1.890e-07 - N2 9.452e-08 9.468e-08 -7.024 -7.024 0.001 29.29 + N2 9.450e-08 9.466e-08 -7.025 -7.024 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.406 -61.446 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.408 -61.448 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.250 -83.290 -0.040 29.54 + NO3- 0.000e+00 0.000e+00 -83.252 -83.292 -0.040 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.629 -72.628 0.001 30.40 @@ -2234,73 +2235,73 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.35 4.424e-03 1.000 2.657e-22 4.195e-03 4.195e-03 +CH4(g) -2.35 4.424e-03 1.000 2.664e-22 4.195e-03 4.195e-03 CO2(g) -1.45 3.544e-02 1.000 2.997e-02 3.361e-02 3.647e-03 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.546e-05 -N2(g) -3.55 2.843e-04 1.000 0.000e+00 2.696e-04 2.696e-04 +N2(g) -3.55 2.842e-04 1.000 0.000e+00 2.696e-04 2.696e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.228e-03 6.228e-03 - Ca 2.502e-03 2.502e-03 - N 2.079e-05 2.079e-05 + C 6.130e-03 6.130e-03 + Ca 2.453e-03 2.453e-03 + N 2.089e-05 2.089e-05 ----------------------------Description of solution---------------------------- - pH = 6.923 Charge balance - pe = -3.595 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 454 - Density (g/cm³) = 0.99734 + pH = 6.921 Charge balance + pe = -3.593 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 458 + Density (g/cm³) = 0.99733 Volume (L) = 1.00309 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89304 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.302e-03 + Ionic strength (mol/kgw) = 7.303e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.024e-03 - Total CO2 (mol/kg) = 6.221e-03 + Total alkalinity (eq/kg) = 4.926e-03 + Total CO2 (mol/kg) = 6.123e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 28 Total H = 1.110132e+02 - Total O = 5.552152e+01 + Total O = 5.552127e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.293e-07 1.193e-07 -6.889 -6.923 -0.035 0.00 - OH- 9.294e-08 8.483e-08 -7.032 -7.071 -0.040 -4.05 + H+ 1.299e-07 1.199e-07 -6.886 -6.921 -0.035 0.00 + OH- 9.248e-08 8.441e-08 -7.034 -7.074 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 6.970e-06 CH4 6.970e-06 6.982e-06 -5.157 -5.156 0.001 35.45 -C(4) 6.221e-03 - HCO3- 4.903e-03 4.494e-03 -2.309 -2.347 -0.038 24.63 +C(4) 6.123e-03 + HCO3- 4.879e-03 4.472e-03 -2.312 -2.349 -0.038 24.63 CO2 1.204e-03 1.206e-03 -2.919 -2.919 0.000 34.43 - CaHCO3+ 1.054e-04 9.670e-05 -3.977 -4.015 -0.037 9.71 - CaCO3 4.996e-06 5.005e-06 -5.301 -5.301 0.001 -14.61 - CO3-2 2.503e-06 1.767e-06 -5.601 -5.753 -0.151 -3.85 + CaHCO3+ 3.202e-05 2.939e-05 -4.495 -4.532 -0.037 122.68 + CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61 + CO3-2 2.479e-06 1.749e-06 -5.606 -5.757 -0.151 -3.73 (CO2)2 2.664e-08 2.668e-08 -7.574 -7.574 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.054e-04 9.670e-05 -3.977 -4.015 -0.037 9.71 - CaCO3 4.996e-06 5.005e-06 -5.301 -5.301 0.001 -14.61 - CaOH+ 2.566e-09 2.346e-09 -8.591 -8.630 -0.039 (0) +Ca 2.453e-03 + Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 + CaHCO3+ 3.202e-05 2.939e-05 -4.495 -4.532 -0.037 122.68 + CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61 + CaOH+ 2.580e-09 2.358e-09 -8.588 -8.627 -0.039 (0) H(0) 3.114e-10 H2 1.557e-10 1.560e-10 -9.808 -9.807 0.001 28.61 -N(-3) 2.042e-05 - NH4+ 2.033e-05 1.851e-05 -4.692 -4.733 -0.041 (0) - NH3 8.826e-08 8.841e-08 -7.054 -7.054 0.001 (0) +N(-3) 2.051e-05 + NH4+ 2.043e-05 1.860e-05 -4.690 -4.731 -0.041 (0) + NH3 8.825e-08 8.840e-08 -7.054 -7.054 0.001 (0) N(0) 3.788e-07 N2 1.894e-07 1.897e-07 -6.723 -6.722 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.382 -61.422 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.384 -61.425 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.295 -83.335 -0.040 29.54 + NO3- 0.000e+00 0.000e+00 -83.297 -83.338 -0.040 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.767 -72.766 0.001 30.40 @@ -2354,73 +2355,73 @@ Total pressure: 0.08 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.05 8.848e-03 1.000 2.657e-22 8.391e-03 8.391e-03 +CH4(g) -2.05 8.848e-03 1.000 2.664e-22 8.391e-03 8.391e-03 CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.293e-03 H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.786e-05 -N2(g) -3.24 5.691e-04 1.000 0.000e+00 5.397e-04 5.397e-04 +N2(g) -3.24 5.690e-04 1.000 0.000e+00 5.396e-04 5.396e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.385e-03 6.385e-03 - Ca 2.502e-03 2.502e-03 - N 4.054e-05 4.053e-05 + C 6.288e-03 6.288e-03 + Ca 2.453e-03 2.453e-03 + N 4.072e-05 4.072e-05 ----------------------------Description of solution---------------------------- - pH = 6.880 Charge balance - pe = -3.584 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 455 - Density (g/cm³) = 0.99734 + pH = 6.878 Charge balance + pe = -3.582 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 459 + Density (g/cm³) = 0.99733 Volume (L) = 1.00310 - Viscosity (mPa s) = 0.89256 + Viscosity (mPa s) = 0.89305 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.322e-03 + Ionic strength (mol/kgw) = 7.323e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.043e-03 - Total CO2 (mol/kg) = 6.371e-03 + Total alkalinity (eq/kg) = 4.946e-03 + Total CO2 (mol/kg) = 6.274e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.08 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110141e+02 - Total O = 5.552222e+01 + Total O = 5.552198e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.427e-07 1.317e-07 -6.846 -6.880 -0.035 0.00 - OH- 8.420e-08 7.684e-08 -7.075 -7.114 -0.040 -4.05 + H+ 1.434e-07 1.323e-07 -6.843 -6.878 -0.035 0.00 + OH- 8.379e-08 7.647e-08 -7.077 -7.117 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 1.394e-05 CH4 1.394e-05 1.396e-05 -4.856 -4.855 0.001 35.45 -C(4) 6.371e-03 - HCO3- 4.924e-03 4.512e-03 -2.308 -2.346 -0.038 24.63 +C(4) 6.274e-03 + HCO3- 4.900e-03 4.490e-03 -2.310 -2.348 -0.038 24.63 CO2 1.335e-03 1.336e-03 -2.875 -2.874 0.000 34.43 - CaHCO3+ 1.058e-04 9.705e-05 -3.976 -4.013 -0.037 9.71 - CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61 - CO3-2 2.278e-06 1.607e-06 -5.642 -5.794 -0.152 -3.85 + CaHCO3+ 3.215e-05 2.950e-05 -4.493 -4.530 -0.037 122.68 + CaCO3 4.545e-06 4.553e-06 -5.342 -5.342 0.001 -14.61 + CO3-2 2.256e-06 1.591e-06 -5.647 -5.798 -0.152 -3.73 (CO2)2 3.273e-08 3.278e-08 -7.485 -7.484 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.058e-04 9.705e-05 -3.976 -4.013 -0.037 9.71 - CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61 - CaOH+ 2.324e-09 2.124e-09 -8.634 -8.673 -0.039 (0) +Ca 2.453e-03 + Ca+2 2.416e-03 1.703e-03 -2.617 -2.769 -0.152 -17.98 + CaHCO3+ 3.215e-05 2.950e-05 -4.493 -4.530 -0.037 122.68 + CaCO3 4.545e-06 4.553e-06 -5.342 -5.342 0.001 -14.61 + CaOH+ 2.337e-09 2.135e-09 -8.631 -8.671 -0.039 (0) H(0) 3.610e-10 H2 1.805e-10 1.808e-10 -9.744 -9.743 0.001 28.61 -N(-3) 3.978e-05 - NH4+ 3.962e-05 3.607e-05 -4.402 -4.443 -0.041 (0) +N(-3) 3.997e-05 + NH4+ 3.981e-05 3.624e-05 -4.400 -4.441 -0.041 (0) NH3 1.558e-07 1.561e-07 -6.807 -6.807 0.001 (0) -N(0) 7.584e-07 - N2 3.792e-07 3.798e-07 -6.421 -6.420 0.001 29.29 +N(0) 7.583e-07 + N2 3.791e-07 3.798e-07 -6.421 -6.420 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.370 -61.411 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.373 -61.413 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.348 -83.388 -0.040 29.54 + NO3- 0.000e+00 0.000e+00 -83.350 -83.390 -0.040 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.895 -72.894 0.001 30.40 @@ -2430,7 +2431,7 @@ O(0) 0.000e+00 Aragonite -0.23 -8.57 -8.34 CaCO3 Calcite -0.09 -8.57 -8.48 CaCO3 - CH4(g) -2.05 -4.85 -2.80 CH4 Pressure 0.0 atm, phi 1.000 + CH4(g) -2.05 -4.86 -2.80 CH4 Pressure 0.0 atm, phi 1.000 CO2(g) -1.41 -2.87 -1.47 CO2 Pressure 0.0 atm, phi 1.000 H2(g) -6.64 -9.74 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 @@ -2474,7 +2475,7 @@ Total pressure: 0.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.75 1.769e-02 1.000 2.657e-22 1.678e-02 1.678e-02 +CH4(g) -1.75 1.769e-02 1.000 2.664e-22 1.678e-02 1.678e-02 CO2(g) -1.33 4.698e-02 0.999 2.997e-02 4.455e-02 1.459e-02 H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.983e-02 5.266e-05 N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03 @@ -2483,64 +2484,64 @@ N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03 Elements Molality Moles - C 6.702e-03 6.702e-03 - Ca 2.502e-03 2.502e-03 - N 8.235e-05 8.234e-05 + C 6.605e-03 6.605e-03 + Ca 2.453e-03 2.453e-03 + N 8.272e-05 8.272e-05 ----------------------------Description of solution---------------------------- - pH = 6.806 Charge balance - pe = -3.538 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 456 - Density (g/cm³) = 0.99735 - Volume (L) = 1.00312 - Viscosity (mPa s) = 0.89257 + pH = 6.804 Charge balance + pe = -3.536 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 460 + Density (g/cm³) = 0.99734 + Volume (L) = 1.00313 + Viscosity (mPa s) = 0.89307 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.363e-03 + Ionic strength (mol/kgw) = 7.365e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.084e-03 - Total CO2 (mol/kg) = 6.674e-03 + Total alkalinity (eq/kg) = 4.987e-03 + Total CO2 (mol/kg) = 6.577e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.10 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 27 Total H = 1.110159e+02 - Total O = 5.552363e+01 + Total O = 5.552339e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.692e-07 1.562e-07 -6.772 -6.806 -0.035 0.00 - OH- 7.103e-08 6.481e-08 -7.149 -7.188 -0.040 -4.05 + H+ 1.700e-07 1.569e-07 -6.770 -6.804 -0.035 0.00 + OH- 7.070e-08 6.451e-08 -7.151 -7.190 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 2.788e-05 CH4 2.788e-05 2.792e-05 -4.555 -4.554 0.001 35.45 -C(4) 6.674e-03 - HCO3- 4.966e-03 4.550e-03 -2.304 -2.342 -0.038 24.63 +C(4) 6.577e-03 + HCO3- 4.943e-03 4.529e-03 -2.306 -2.344 -0.038 24.63 CO2 1.596e-03 1.598e-03 -2.797 -2.797 0.000 34.43 - CaHCO3+ 1.066e-04 9.777e-05 -3.972 -4.010 -0.037 9.71 - CaCO3 3.860e-06 3.866e-06 -5.413 -5.413 0.001 -14.61 - CO3-2 1.939e-06 1.366e-06 -5.712 -5.864 -0.152 -3.85 - (CO2)2 4.678e-08 4.685e-08 -7.330 -7.329 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.391e-03 1.684e-03 -2.621 -2.774 -0.152 -17.98 - CaHCO3+ 1.066e-04 9.777e-05 -3.972 -4.010 -0.037 9.71 - CaCO3 3.860e-06 3.866e-06 -5.413 -5.413 0.001 -14.61 - CaOH+ 1.959e-09 1.790e-09 -8.708 -8.747 -0.039 (0) + CaHCO3+ 3.241e-05 2.973e-05 -4.489 -4.527 -0.037 122.68 + CaCO3 3.864e-06 3.871e-06 -5.413 -5.412 0.001 -14.61 + CO3-2 1.921e-06 1.354e-06 -5.716 -5.868 -0.152 -3.73 + (CO2)2 4.677e-08 4.685e-08 -7.330 -7.329 0.001 68.87 +Ca 2.453e-03 + Ca+2 2.417e-03 1.702e-03 -2.617 -2.769 -0.152 -17.98 + CaHCO3+ 3.241e-05 2.973e-05 -4.489 -4.527 -0.037 122.68 + CaCO3 3.864e-06 3.871e-06 -5.413 -5.412 0.001 -14.61 + CaOH+ 1.970e-09 1.800e-09 -8.706 -8.745 -0.039 (0) H(0) 4.105e-10 H2 2.052e-10 2.056e-10 -9.688 -9.687 0.001 28.61 -N(-3) 8.083e-05 - NH4+ 8.056e-05 7.332e-05 -4.094 -4.135 -0.041 (0) +N(-3) 8.120e-05 + NH4+ 8.093e-05 7.366e-05 -4.092 -4.133 -0.041 (0) NH3 2.671e-07 2.676e-07 -6.573 -6.573 0.001 (0) N(0) 1.516e-06 - N2 7.579e-07 7.592e-07 -6.120 -6.120 0.001 29.29 + N2 7.578e-07 7.591e-07 -6.120 -6.120 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.378 -61.418 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.380 -61.420 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.411 -83.451 -0.040 29.54 + NO3- 0.000e+00 0.000e+00 -83.413 -83.453 -0.040 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.007 -73.006 0.001 30.40 @@ -2594,73 +2595,73 @@ Total pressure: 0.13 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.45 3.538e-02 1.000 2.657e-22 3.356e-02 3.356e-02 -CO2(g) -1.21 6.234e-02 0.999 2.997e-02 5.913e-02 2.917e-02 +CH4(g) -1.45 3.538e-02 1.000 2.664e-22 3.356e-02 3.356e-02 +CO2(g) -1.21 6.234e-02 0.999 2.997e-02 5.913e-02 2.916e-02 H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.224e-05 -N2(g) -2.64 2.269e-03 1.000 0.000e+00 2.152e-03 2.152e-03 +N2(g) -2.64 2.268e-03 1.000 0.000e+00 2.151e-03 2.151e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.345e-03 7.345e-03 - Ca 2.502e-03 2.502e-03 - N 1.764e-04 1.764e-04 + C 7.248e-03 7.248e-03 + Ca 2.453e-03 2.453e-03 + N 1.772e-04 1.772e-04 ----------------------------Description of solution---------------------------- - pH = 6.692 Charge balance - pe = -3.445 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 460 - Density (g/cm³) = 0.99736 + pH = 6.690 Charge balance + pe = -3.443 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 464 + Density (g/cm³) = 0.99735 Volume (L) = 1.00317 - Viscosity (mPa s) = 0.89259 + Viscosity (mPa s) = 0.89310 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.454e-03 + Ionic strength (mol/kgw) = 7.459e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.177e-03 - Total CO2 (mol/kg) = 7.290e-03 + Total alkalinity (eq/kg) = 5.080e-03 + Total CO2 (mol/kg) = 7.193e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.13 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 24 Total H = 1.110195e+02 - Total O = 5.552647e+01 + Total O = 5.552622e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.206e-07 2.035e-07 -6.656 -6.692 -0.035 0.00 - OH- 5.454e-08 4.974e-08 -7.263 -7.303 -0.040 -4.05 + H+ 2.215e-07 2.043e-07 -6.655 -6.690 -0.035 0.00 + OH- 5.431e-08 4.952e-08 -7.265 -7.305 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 5.573e-05 CH4 5.573e-05 5.583e-05 -4.254 -4.253 0.001 35.45 -C(4) 7.290e-03 - HCO3- 5.059e-03 4.633e-03 -2.296 -2.334 -0.038 24.63 +C(4) 7.193e-03 + HCO3- 5.037e-03 4.613e-03 -2.298 -2.336 -0.038 24.63 CO2 2.117e-03 2.120e-03 -2.674 -2.674 0.000 34.43 - CaHCO3+ 1.083e-04 9.933e-05 -3.965 -4.003 -0.038 9.71 - CaCO3 3.009e-06 3.015e-06 -5.522 -5.521 0.001 -14.61 - CO3-2 1.518e-06 1.068e-06 -5.819 -5.971 -0.153 -3.85 - (CO2)2 8.234e-08 8.249e-08 -7.084 -7.084 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 -17.97 - CaHCO3+ 1.083e-04 9.933e-05 -3.965 -4.003 -0.038 9.71 - CaCO3 3.009e-06 3.015e-06 -5.522 -5.521 0.001 -14.61 - CaOH+ 1.501e-09 1.370e-09 -8.824 -8.863 -0.039 (0) + CaHCO3+ 3.297e-05 3.023e-05 -4.482 -4.520 -0.038 122.68 + CaCO3 3.016e-06 3.022e-06 -5.521 -5.520 0.001 -14.61 + CO3-2 1.505e-06 1.059e-06 -5.822 -5.975 -0.153 -3.73 + (CO2)2 8.234e-08 8.248e-08 -7.084 -7.084 0.001 68.87 +Ca 2.453e-03 + Ca+2 2.417e-03 1.699e-03 -2.617 -2.770 -0.153 -17.97 + CaHCO3+ 3.297e-05 3.023e-05 -4.482 -4.520 -0.038 122.68 + CaCO3 3.016e-06 3.022e-06 -5.521 -5.520 0.001 -14.61 + CaOH+ 1.511e-09 1.380e-09 -8.821 -8.860 -0.039 (0) H(0) 4.548e-10 H2 2.274e-10 2.278e-10 -9.643 -9.642 0.001 28.61 -N(-3) 1.734e-04 - NH4+ 1.730e-04 1.574e-04 -3.762 -3.803 -0.041 (0) - NH3 4.400e-07 4.407e-07 -6.357 -6.356 0.001 (0) -N(0) 3.023e-06 +N(-3) 1.742e-04 + NH4+ 1.737e-04 1.580e-04 -3.760 -3.801 -0.041 (0) + NH3 4.399e-07 4.407e-07 -6.357 -6.356 0.001 (0) +N(0) 3.022e-06 N2 1.511e-06 1.514e-06 -5.821 -5.820 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.409 -61.450 -0.041 25.02 + NO2- 0.000e+00 0.000e+00 -61.411 -61.452 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.487 -83.527 -0.041 29.54 + NO3- 0.000e+00 0.000e+00 -83.489 -83.529 -0.041 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.096 -73.095 0.001 30.40 @@ -2714,73 +2715,73 @@ Total pressure: 0.20 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.16 6.907e-02 1.000 2.657e-22 6.553e-02 6.553e-02 +CH4(g) -1.16 6.907e-02 1.000 2.664e-22 6.553e-02 6.553e-02 CO2(g) -1.04 9.161e-02 0.999 2.997e-02 8.691e-02 5.694e-02 H2O(g) -1.50 3.147e-02 0.998 2.977e-02 2.986e-02 8.047e-05 -N2(g) -2.36 4.408e-03 1.000 0.000e+00 4.182e-03 4.182e-03 +N2(g) -2.36 4.407e-03 1.000 0.000e+00 4.181e-03 4.181e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.599e-03 8.599e-03 - Ca 2.501e-03 2.502e-03 - N 3.861e-04 3.861e-04 + C 8.502e-03 8.503e-03 + Ca 2.453e-03 2.453e-03 + N 3.874e-04 3.874e-04 ----------------------------Description of solution---------------------------- - pH = 6.541 Charge balance - pe = -3.311 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 468 - Density (g/cm³) = 0.99738 + pH = 6.540 Charge balance + pe = -3.309 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 472 + Density (g/cm³) = 0.99737 Volume (L) = 1.00326 - Viscosity (mPa s) = 0.89263 + Viscosity (mPa s) = 0.89318 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.655e-03 + Ionic strength (mol/kgw) = 7.665e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.383e-03 - Total CO2 (mol/kg) = 8.490e-03 + Total alkalinity (eq/kg) = 5.287e-03 + Total CO2 (mol/kg) = 8.394e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.20 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 30 Total H = 1.110264e+02 - Total O = 5.553190e+01 + Total O = 5.553165e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.120e-07 2.875e-07 -6.506 -6.541 -0.035 0.00 - OH- 3.864e-08 3.520e-08 -7.413 -7.453 -0.041 -4.05 + H+ 3.131e-07 2.885e-07 -6.504 -6.540 -0.035 0.00 + OH- 3.851e-08 3.507e-08 -7.414 -7.455 -0.041 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.088e-04 CH4 1.088e-04 1.090e-04 -3.963 -3.963 0.001 35.45 -C(4) 8.490e-03 - HCO3- 5.264e-03 4.816e-03 -2.279 -2.317 -0.039 24.63 +C(4) 8.394e-03 + HCO3- 5.246e-03 4.799e-03 -2.280 -2.319 -0.039 24.63 CO2 3.110e-03 3.114e-03 -2.507 -2.507 0.001 34.43 - CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71 - CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60 - CO3-2 1.121e-06 7.856e-07 -5.950 -6.105 -0.155 -3.84 + CaHCO3+ 3.418e-05 3.131e-05 -4.466 -4.504 -0.038 122.68 + CaCO3 2.212e-06 2.216e-06 -5.655 -5.654 0.001 -14.60 + CO3-2 1.114e-06 7.800e-07 -5.953 -6.108 -0.155 -3.72 (CO2)2 1.777e-07 1.780e-07 -6.750 -6.750 0.001 68.87 -Ca 2.501e-03 - Ca+2 2.387e-03 1.671e-03 -2.622 -2.777 -0.155 -17.97 - CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71 - CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60 - CaOH+ 1.057e-09 9.646e-10 -8.976 -9.016 -0.040 (0) +Ca 2.453e-03 + Ca+2 2.416e-03 1.691e-03 -2.617 -2.772 -0.155 -17.97 + CaHCO3+ 3.418e-05 3.131e-05 -4.466 -4.504 -0.038 122.68 + CaCO3 2.212e-06 2.216e-06 -5.655 -5.654 0.001 -14.60 + CaOH+ 1.066e-09 9.727e-10 -8.972 -9.012 -0.040 (0) H(0) 4.883e-10 H2 2.441e-10 2.446e-10 -9.612 -9.612 0.001 28.61 -N(-3) 3.802e-04 - NH4+ 3.795e-04 3.448e-04 -3.421 -3.462 -0.042 (0) +N(-3) 3.815e-04 + NH4+ 3.808e-04 3.460e-04 -3.419 -3.461 -0.042 (0) NH3 6.822e-07 6.834e-07 -6.166 -6.165 0.001 (0) -N(0) 5.874e-06 - N2 2.937e-06 2.942e-06 -5.532 -5.531 0.001 29.29 +N(0) 5.873e-06 + N2 2.936e-06 2.942e-06 -5.532 -5.531 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.461 -61.502 -0.041 25.02 + NO2- 0.000e+00 0.000e+00 -61.463 -61.504 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.569 -83.611 -0.041 29.54 + NO3- 0.000e+00 0.000e+00 -83.571 -83.612 -0.041 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.158 -73.157 0.001 30.40 @@ -2788,7 +2789,7 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 0 atm) - Aragonite -0.55 -8.88 -8.34 CaCO3 + Aragonite -0.54 -8.88 -8.34 CaCO3 Calcite -0.40 -8.88 -8.48 CaCO3 CH4(g) -1.16 -3.96 -2.80 CH4 Pressure 0.1 atm, phi 1.000 CO2(g) -1.04 -2.51 -1.47 CO2 Pressure 0.1 atm, phi 0.999 @@ -2834,73 +2835,73 @@ Total pressure: 0.33 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.86 1.380e-01 0.999 2.657e-22 1.310e-01 1.310e-01 +CH4(g) -0.86 1.380e-01 0.999 2.664e-22 1.310e-01 1.310e-01 CO2(g) -0.82 1.515e-01 0.998 2.997e-02 1.438e-01 1.138e-01 H2O(g) -1.50 3.150e-02 0.997 2.977e-02 2.989e-02 1.178e-04 -N2(g) -2.06 8.752e-03 1.000 0.000e+00 8.307e-03 8.307e-03 +N2(g) -2.06 8.751e-03 1.000 0.000e+00 8.306e-03 8.306e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.123e-02 1.123e-02 - Ca 2.501e-03 2.502e-03 - N 8.857e-04 8.858e-04 + C 1.114e-02 1.114e-02 + Ca 2.452e-03 2.453e-03 + N 8.876e-04 8.878e-04 ----------------------------Description of solution---------------------------- - pH = 6.361 Charge balance - pe = -3.140 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 488 - Density (g/cm³) = 0.99743 - Volume (L) = 1.00344 - Viscosity (mPa s) = 0.89274 + pH = 6.360 Charge balance + pe = -3.139 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 491 + Density (g/cm³) = 0.99742 + Volume (L) = 1.00345 + Viscosity (mPa s) = 0.89337 Activity of water = 1.000 - Ionic strength (mol/kgw) = 8.132e-03 + Ionic strength (mol/kgw) = 8.155e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.876e-03 - Total CO2 (mol/kg) = 1.101e-02 + Total alkalinity (eq/kg) = 5.781e-03 + Total CO2 (mol/kg) = 1.092e-02 Temperature (°C) = 25.00 Pressure (atm) = 0.33 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 32 Total H = 1.110406e+02 - Total O = 5.554310e+01 + Total O = 5.554286e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.740e-07 4.359e-07 -6.324 -6.361 -0.036 0.00 - OH- 2.555e-08 2.321e-08 -7.593 -7.634 -0.042 -4.05 + H+ 4.750e-07 4.369e-07 -6.323 -6.360 -0.036 0.00 + OH- 2.550e-08 2.316e-08 -7.593 -7.635 -0.042 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 2.173e-04 CH4 2.173e-04 2.177e-04 -3.663 -3.662 0.001 35.45 -C(4) 1.101e-02 - HCO3- 5.750e-03 5.249e-03 -2.240 -2.280 -0.040 24.63 +C(4) 1.092e-02 + HCO3- 5.738e-03 5.237e-03 -2.241 -2.281 -0.040 24.64 CO2 5.139e-03 5.146e-03 -2.289 -2.289 0.001 34.43 - CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72 - CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60 - CO3-2 8.135e-07 5.646e-07 -6.090 -6.248 -0.159 -3.83 + CaHCO3+ 3.699e-05 3.381e-05 -4.432 -4.471 -0.039 122.68 + CaCO3 1.577e-06 1.580e-06 -5.802 -5.801 0.001 -14.60 + CO3-2 8.103e-07 5.622e-07 -6.091 -6.250 -0.159 -3.71 (CO2)2 4.851e-07 4.860e-07 -6.314 -6.313 0.001 68.87 -Ca 2.501e-03 - Ca+2 2.379e-03 1.650e-03 -2.624 -2.783 -0.159 -17.96 - CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72 - CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60 - CaOH+ 6.900e-10 6.280e-10 -9.161 -9.202 -0.041 (0) +Ca 2.452e-03 + Ca+2 2.414e-03 1.673e-03 -2.617 -2.776 -0.159 -17.96 + CaHCO3+ 3.699e-05 3.381e-05 -4.432 -4.471 -0.039 122.68 + CaCO3 1.577e-06 1.580e-06 -5.802 -5.801 0.001 -14.60 + CaOH+ 6.985e-10 6.355e-10 -9.156 -9.197 -0.041 (0) H(0) 5.119e-10 H2 2.560e-10 2.564e-10 -9.592 -9.591 0.001 28.61 -N(-3) 8.740e-04 - NH4+ 8.730e-04 7.910e-04 -3.059 -3.102 -0.043 (0) +N(-3) 8.760e-04 + NH4+ 8.749e-04 7.927e-04 -3.058 -3.101 -0.043 (0) NH3 1.032e-06 1.034e-06 -5.986 -5.985 0.001 (0) N(0) 1.166e-05 - N2 5.831e-06 5.842e-06 -5.234 -5.233 0.001 29.29 + N2 5.830e-06 5.841e-06 -5.234 -5.234 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.523 -61.565 -0.042 25.02 + NO2- 0.000e+00 0.000e+00 -61.524 -61.566 -0.042 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.652 -83.694 -0.042 29.55 + NO3- 0.000e+00 0.000e+00 -83.653 -83.695 -0.042 29.55 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.199 -73.198 0.001 30.40 @@ -2954,7 +2955,7 @@ Total pressure: 0.60 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.56 2.757e-01 0.999 2.657e-22 2.620e-01 2.620e-01 +CH4(g) -0.56 2.757e-01 0.999 2.664e-22 2.620e-01 2.620e-01 CO2(g) -0.57 2.711e-01 0.997 2.997e-02 2.575e-01 2.275e-01 H2O(g) -1.50 3.154e-02 0.996 2.977e-02 2.997e-02 1.923e-04 N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02 @@ -2963,62 +2964,62 @@ N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02 Elements Molality Moles - C 1.657e-02 1.658e-02 - Ca 2.501e-03 2.502e-03 - N 1.979e-03 1.979e-03 + C 1.647e-02 1.648e-02 + Ca 2.452e-03 2.453e-03 + N 1.980e-03 1.980e-03 ----------------------------Description of solution---------------------------- pH = 6.180 Charge balance pe = -2.966 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 531 - Density (g/cm³) = 0.99754 + Specific Conductance (µS/cm, 25°C) = 532 + Density (g/cm³) = 0.99753 Volume (L) = 1.00381 - Viscosity (mPa s) = 0.89296 + Viscosity (mPa s) = 0.89378 Activity of water = 1.000 - Ionic strength (mol/kgw) = 9.175e-03 + Ionic strength (mol/kgw) = 9.223e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.957e-03 - Total CO2 (mol/kg) = 1.614e-02 + Total alkalinity (eq/kg) = 6.860e-03 + Total CO2 (mol/kg) = 1.604e-02 Temperature (°C) = 25.00 Pressure (atm) = 0.60 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 33 Total H = 1.110692e+02 - Total O = 5.556560e+01 + Total O = 5.556535e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.210e-07 6.605e-07 -6.142 -6.180 -0.038 0.00 + H+ 7.213e-07 6.607e-07 -6.142 -6.180 -0.038 0.00 OH- 1.695e-08 1.532e-08 -7.771 -7.815 -0.044 -4.04 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 C(-4) 4.337e-04 CH4 4.337e-04 4.346e-04 -3.363 -3.362 0.001 35.45 -C(4) 1.614e-02 +C(4) 1.604e-02 CO2 9.180e-03 9.193e-03 -2.037 -2.037 0.001 34.43 - HCO3- 6.813e-03 6.189e-03 -2.167 -2.208 -0.042 24.64 - CaHCO3+ 1.393e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 + HCO3- 6.813e-03 6.187e-03 -2.167 -2.209 -0.042 24.64 + CaHCO3+ 4.294e-05 3.905e-05 -4.367 -4.408 -0.041 122.69 (CO2)2 1.548e-06 1.551e-06 -5.810 -5.809 0.001 68.87 - CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60 - CO3-2 6.455e-07 4.394e-07 -6.190 -6.357 -0.167 -3.80 -Ca 2.501e-03 - Ca+2 2.360e-03 1.605e-03 -2.627 -2.794 -0.167 -17.94 - CaHCO3+ 1.393e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 - CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60 - CaOH+ 4.454e-10 4.033e-10 -9.351 -9.394 -0.043 (0) + CaCO3 1.205e-06 1.207e-06 -5.919 -5.918 0.001 -14.60 + CO3-2 6.457e-07 4.392e-07 -6.190 -6.357 -0.167 -3.69 +Ca 2.452e-03 + Ca+2 2.408e-03 1.636e-03 -2.618 -2.786 -0.168 -17.94 + CaHCO3+ 4.294e-05 3.905e-05 -4.367 -4.408 -0.041 122.69 + CaCO3 1.205e-06 1.207e-06 -5.919 -5.918 0.001 -14.60 + CaOH+ 4.540e-10 4.109e-10 -9.343 -9.386 -0.043 (0) H(0) 5.262e-10 H2 2.631e-10 2.636e-10 -9.580 -9.579 0.001 28.61 N(-3) 1.956e-03 - NH4+ 1.954e-03 1.760e-03 -2.709 -2.754 -0.045 (0) + NH4+ 1.955e-03 1.761e-03 -2.709 -2.754 -0.045 (0) NH3 1.516e-06 1.519e-06 -5.819 -5.818 0.001 (0) N(0) 2.315e-05 N2 1.158e-05 1.160e-05 -4.936 -4.936 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.570 -61.614 -0.045 25.03 + NO2- 0.000e+00 0.000e+00 -61.570 -61.615 -0.045 25.03 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.711 -83.756 -0.045 29.55 O(0) 0.000e+00 @@ -3028,8 +3029,8 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.82 -9.15 -8.34 CaCO3 - Calcite -0.67 -9.15 -8.48 CaCO3 + Aragonite -0.81 -9.14 -8.34 CaCO3 + Calcite -0.66 -9.14 -8.48 CaCO3 CH4(g) -0.56 -3.36 -2.80 CH4 Pressure 0.3 atm, phi 0.999 CO2(g) -0.57 -2.04 -1.47 CO2 Pressure 0.3 atm, phi 0.997 H2(g) -6.48 -9.58 -3.10 H2 @@ -3074,7 +3075,7 @@ Total pressure: 1.13 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.26 5.504e-01 0.998 2.657e-22 5.238e-01 5.238e-01 +CH4(g) -0.26 5.504e-01 0.998 2.664e-22 5.238e-01 5.238e-01 CO2(g) -0.29 5.096e-01 0.994 2.997e-02 4.850e-01 4.550e-01 H2O(g) -1.50 3.165e-02 0.992 2.977e-02 3.012e-02 3.446e-04 N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 @@ -3083,64 +3084,64 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 Elements Molality Moles - C 2.718e-02 2.721e-02 - Ca 2.500e-03 2.502e-03 - N 4.158e-03 4.161e-03 + C 2.708e-02 2.710e-02 + Ca 2.451e-03 2.453e-03 + N 4.153e-03 4.157e-03 ----------------------------Description of solution---------------------------- - pH = 6.021 Charge balance - pe = -2.810 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 616 - Density (g/cm³) = 0.99775 - Volume (L) = 1.00453 - Viscosity (mPa s) = 0.89341 + pH = 6.022 Charge balance + pe = -2.811 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 614 + Density (g/cm³) = 0.99773 + Volume (L) = 1.00454 + Viscosity (mPa s) = 0.89459 Activity of water = 0.999 - Ionic strength (mol/kgw) = 1.126e-02 + Ionic strength (mol/kgw) = 1.135e-02 Mass of water (kg) = 1.001e+00 - Total alkalinity (eq/kg) = 9.111e-03 - Total CO2 (mol/kg) = 2.632e-02 + Total alkalinity (eq/kg) = 9.009e-03 + Total CO2 (mol/kg) = 2.622e-02 Temperature (°C) = 25.00 Pressure (atm) = 1.13 Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 + Iterations = 35 Total H = 1.111264e+02 - Total O = 5.561047e+01 + Total O = 5.561022e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.047e-06 9.523e-07 -5.980 -6.021 -0.041 0.00 - OH- 1.187e-08 1.062e-08 -7.925 -7.974 -0.048 -4.03 + H+ 1.046e-06 9.508e-07 -5.981 -6.022 -0.041 0.00 + OH- 1.189e-08 1.064e-08 -7.925 -7.973 -0.048 -4.02 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 -C(-4) 8.642e-04 - CH4 8.642e-04 8.664e-04 -3.063 -3.062 0.001 35.46 -C(4) 2.632e-02 +C(-4) 8.641e-04 + CH4 8.641e-04 8.664e-04 -3.063 -3.062 0.001 35.46 +C(4) 2.622e-02 CO2 1.720e-02 1.723e-02 -1.764 -1.764 0.001 34.43 - HCO3- 8.933e-03 8.044e-03 -2.049 -2.095 -0.046 24.66 - CaHCO3+ 1.738e-04 1.567e-04 -3.760 -3.805 -0.045 9.73 - (CO2)2 5.435e-06 5.449e-06 -5.265 -5.264 0.001 68.87 - CaCO3 1.014e-06 1.016e-06 -5.994 -5.993 0.001 -14.60 - CO3-2 6.027e-07 3.962e-07 -6.220 -6.402 -0.182 -3.75 -Ca 2.500e-03 - Ca+2 2.325e-03 1.527e-03 -2.634 -2.816 -0.182 -17.91 - CaHCO3+ 1.738e-04 1.567e-04 -3.760 -3.805 -0.045 9.73 - CaCO3 1.014e-06 1.016e-06 -5.994 -5.993 0.001 -14.60 - CaOH+ 2.966e-10 2.660e-10 -9.528 -9.575 -0.047 (0) + HCO3- 8.951e-03 8.057e-03 -2.048 -2.094 -0.046 24.66 + CaHCO3+ 5.413e-05 4.881e-05 -4.267 -4.311 -0.045 122.69 + (CO2)2 5.435e-06 5.450e-06 -5.265 -5.264 0.001 68.87 + CaCO3 1.047e-06 1.049e-06 -5.980 -5.979 0.001 -14.60 + CO3-2 6.054e-07 3.974e-07 -6.218 -6.401 -0.183 -3.64 +Ca 2.451e-03 + Ca+2 2.396e-03 1.572e-03 -2.621 -2.804 -0.183 -17.91 + CaHCO3+ 5.413e-05 4.881e-05 -4.267 -4.311 -0.045 122.69 + CaCO3 1.047e-06 1.049e-06 -5.980 -5.979 0.001 -14.60 + CaOH+ 3.058e-10 2.742e-10 -9.515 -9.562 -0.047 (0) H(0) 5.340e-10 H2 2.670e-10 2.677e-10 -9.574 -9.572 0.001 28.61 -N(-3) 4.112e-03 - NH4+ 4.110e-03 3.665e-03 -2.386 -2.436 -0.050 (0) +N(-3) 4.107e-03 + NH4+ 4.105e-03 3.659e-03 -2.387 -2.437 -0.050 (0) NH3 2.187e-06 2.193e-06 -5.660 -5.659 0.001 (0) N(0) 4.606e-05 N2 2.303e-05 2.309e-05 -4.638 -4.637 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.585 -61.634 -0.049 25.04 + NO2- 0.000e+00 0.000e+00 -61.584 -61.633 -0.049 25.04 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.733 -83.782 -0.049 29.56 + NO3- 0.000e+00 0.000e+00 -83.732 -83.781 -0.049 29.56 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.237 -73.236 0.001 30.40 @@ -3148,8 +3149,8 @@ O(0) 0.000e+00 Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.88 -9.22 -8.34 CaCO3 - Calcite -0.74 -9.22 -8.48 CaCO3 + Aragonite -0.87 -9.20 -8.34 CaCO3 + Calcite -0.72 -9.20 -8.48 CaCO3 CH4(g) -0.26 -3.06 -2.80 CH4 Pressure 0.6 atm, phi 0.998 CO2(g) -0.30 -1.76 -1.47 CO2 Pressure 0.5 atm, phi 0.994 H2(g) -6.47 -9.57 -3.10 H2 diff --git a/phreeqc3-examples/ex7.sel b/phreeqc3-examples/ex7.sel index 3e87649e..ce9b0612 100644 --- a/phreeqc3-examples/ex7.sel +++ b/phreeqc3-examples/ex7.sel @@ -1,28 +1,28 @@ sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 1 react -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 1.0000e-03 -1.3544 -0.4983 -3.9804 -8.3808 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 2.0000e-03 -1.2454 -0.1973 -3.7279 -8.1825 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 3.0000e-03 -1.1582 -0.0212 -3.6047 -8.0876 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 4.0000e-03 -1.0914 -0.0069 -3.4389 -8.0244 1.1000e+00 5.0197e-04 1.1134e-02 3.7187e-05 4.5021e-04 1.6610e-07 0.0000e+00 - 2 react 8.0000e-03 -0.9098 -0.0262 -3.0143 -7.8874 1.1000e+00 2.9373e-03 6.5142e-02 3.3055e-04 2.5198e-03 2.5836e-06 0.0000e+00 - 2 react 1.6000e-02 -0.7177 -0.0600 -2.5772 -7.7536 1.1000e+00 8.3718e-03 1.8563e-01 1.4663e-03 6.6449e-03 2.0143e-05 0.0000e+00 - 2 react 3.2000e-02 -0.5499 -0.1104 -2.1263 -7.6101 1.1000e+00 2.1071e-02 4.6708e-01 5.4326e-03 1.4890e-02 1.4316e-04 0.0000e+00 - 2 react 6.4000e-02 -0.4348 -0.1673 -1.7739 -7.4984 1.1000e+00 5.0847e-02 1.1268e+00 1.7087e-02 3.1521e-02 7.7758e-04 0.0000e+00 - 2 react 1.2500e-01 -0.3738 -0.2103 -1.5956 -7.4482 1.1000e+00 1.1309e-01 2.5057e+00 4.3730e-02 6.3498e-02 2.6073e-03 0.0000e+00 - 2 react 2.5000e-01 -0.3427 -0.2370 -1.5130 -7.4286 1.1000e+00 2.4478e-01 5.4231e+00 1.0169e-01 1.2922e-01 6.8255e-03 0.0000e+00 - 2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1044e-01 1.1308e+01 2.1949e-01 2.6076e-01 1.5502e-02 0.0000e+00 - 2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5605e-01 5.2387e-01 3.2966e-02 0.0000e+00 - 3 i_gas -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4109e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00 - 3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5180e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7072e-05 0.0000e+00 - 3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2828e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00 - 3 react 4.0000e-03 -1.4748 -2.6552 -3.8480 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3452e-04 0.0000e+00 - 3 react 8.0000e-03 -1.4506 -2.3542 -3.5461 -8.8235 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1954e-03 2.6960e-04 0.0000e+00 - 3 react 1.6000e-02 -1.4059 -2.0531 -3.2447 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3973e-04 0.0000e+00 - 3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7257e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00 - 3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9133e-02 3.3559e-02 2.1518e-03 0.0000e+00 - 3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6909e-02 6.5530e-02 4.1820e-03 0.0000e+00 - 3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1300e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00 - 3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5884 5.9573e-01 5.6594e-01 2.3190e+01 2.5750e-01 2.6196e-01 1.6510e-02 0.0000e+00 - 3 react 1.0000e+00 -0.2955 -0.2603 -1.4608 -7.4290 1.1262e+00 1.0719e+00 2.3190e+01 4.8499e-01 5.2384e-01 3.2919e-02 0.0000e+00 + 1 react -99 -1.5001 -21.5512 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 1.0000e-03 -1.3544 -0.4983 -3.9846 -8.3828 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 2.0000e-03 -1.2454 -0.1973 -3.7319 -8.1845 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 3.0000e-03 -1.1582 -0.0212 -3.6085 -8.0895 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 4.0000e-03 -1.0914 -0.0069 -3.4425 -8.0262 1.1000e+00 5.0196e-04 1.1134e-02 3.7187e-05 4.5021e-04 1.6474e-07 0.0000e+00 + 2 react 8.0000e-03 -0.9098 -0.0262 -3.0171 -7.8889 1.1000e+00 2.9372e-03 6.5141e-02 3.3055e-04 2.5198e-03 2.5666e-06 0.0000e+00 + 2 react 1.6000e-02 -0.7177 -0.0600 -2.5789 -7.7545 1.1000e+00 8.3716e-03 1.8562e-01 1.4663e-03 6.6448e-03 2.0062e-05 0.0000e+00 + 2 react 3.2000e-02 -0.5499 -0.1104 -2.1267 -7.6103 1.1000e+00 2.1071e-02 4.6708e-01 5.4325e-03 1.4890e-02 1.4303e-04 0.0000e+00 + 2 react 6.4000e-02 -0.4348 -0.1673 -1.7737 -7.4983 1.1000e+00 5.0849e-02 1.1269e+00 1.7088e-02 3.1521e-02 7.7795e-04 0.0000e+00 + 2 react 1.2500e-01 -0.3738 -0.2103 -1.5954 -7.4481 1.1000e+00 1.1309e-01 2.5058e+00 4.3732e-02 6.3499e-02 2.6085e-03 0.0000e+00 + 2 react 2.5000e-01 -0.3427 -0.2370 -1.5129 -7.4285 1.1000e+00 2.4478e-01 5.4232e+00 1.0169e-01 1.2922e-01 6.8273e-03 0.0000e+00 + 2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1044e-01 1.1309e+01 2.1950e-01 2.6076e-01 1.5504e-02 0.0000e+00 + 2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5606e-01 5.2388e-01 3.2968e-02 0.0000e+00 + 3 i_gas -99 -1.5001 -21.5512 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 3 react 1.0000e-03 -1.4939 -3.2574 -4.4529 -9.5994 6.4111e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3415e-05 0.0000e+00 + 3 react 2.0000e-03 -1.4874 -2.9563 -4.1504 -9.3376 6.5180e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7058e-05 0.0000e+00 + 3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1856 6.6249e-02 6.2828e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0076e-04 0.0000e+00 + 3 react 4.0000e-03 -1.4748 -2.6552 -3.8481 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3450e-04 0.0000e+00 + 3 react 8.0000e-03 -1.4506 -2.3542 -3.5462 -8.8236 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1953e-03 2.6955e-04 0.0000e+00 + 3 react 1.6000e-02 -1.4059 -2.0531 -3.2448 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3964e-04 0.0000e+00 + 3 react 3.2000e-02 -1.3283 -1.7522 -2.9440 -8.3426 9.7258e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0786e-03 0.0000e+00 + 3 react 6.4000e-02 -1.2055 -1.4513 -2.6442 -8.1259 1.3145e-01 1.2468e-01 2.3190e+01 5.9133e-02 3.3559e-02 2.1514e-03 0.0000e+00 + 3 react 1.2500e-01 -1.0385 -1.1608 -2.3557 -7.9353 1.9656e-01 1.8647e-01 2.3190e+01 8.6908e-02 6.5529e-02 4.1813e-03 0.0000e+00 + 3 react 2.5000e-01 -0.8204 -0.8602 -2.0578 -7.7555 3.2978e-01 3.1300e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3061e-03 0.0000e+00 + 3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5885 5.9573e-01 5.6594e-01 2.3190e+01 2.5750e-01 2.6196e-01 1.6510e-02 0.0000e+00 + 3 react 1.0000e+00 -0.2955 -0.2603 -1.4608 -7.4289 1.1262e+00 1.0719e+00 2.3190e+01 4.8499e-01 5.2384e-01 3.2922e-02 0.0000e+00 diff --git a/phreeqc3-examples/ex8.out b/phreeqc3-examples/ex8.out index 35e0b3f0..37d31d32 100644 --- a/phreeqc3-examples/ex8.out +++ b/phreeqc3-examples/ex8.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -89,7 +90,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9916 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 @@ -98,7 +99,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.326e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.946e-16 + Electrical balance (eq) = 6.944e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -184,7 +185,7 @@ Initial solution 2. pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00266 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -193,7 +194,7 @@ Initial solution 2. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.447e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 7.169e-16 + Electrical balance (eq) = 7.200e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -345,7 +346,7 @@ Hfo_w pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -356,7 +357,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -1.123e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 17 + Iterations = 16 Total H = 1.110122e+02 Total O = 5.580609e+01 @@ -371,7 +372,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 N(0) 1.543e-06 N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 @@ -483,7 +484,7 @@ Hfo_w pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -509,7 +510,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 N(0) 1.111e-06 N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29 @@ -621,7 +622,7 @@ Hfo_w pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -632,7 +633,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -8.214e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 14 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -647,7 +648,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 N(0) 7.992e-07 N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29 @@ -759,7 +760,7 @@ Hfo_w pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -785,7 +786,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 N(0) 5.752e-07 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 @@ -897,7 +898,7 @@ Hfo_w pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -908,7 +909,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -5.700e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 14 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.580616e+01 @@ -923,7 +924,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 N(0) 4.140e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 @@ -1035,7 +1036,7 @@ Hfo_w pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1061,7 +1062,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 N(0) 2.979e-07 N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 @@ -1173,7 +1174,7 @@ Hfo_w pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1199,7 +1200,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 N(0) 2.144e-07 N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 @@ -1311,7 +1312,7 @@ Hfo_w pH = 6.750 Charge balance pe = 13.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1337,7 +1338,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42 N(0) 1.543e-07 N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29 @@ -1449,7 +1450,7 @@ Hfo_w pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1475,7 +1476,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 N(0) 1.111e-07 N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29 @@ -1587,7 +1588,7 @@ Hfo_w pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1613,7 +1614,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 N(0) 7.992e-08 N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 @@ -1725,7 +1726,7 @@ Hfo_w pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 @@ -1751,7 +1752,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 N(0) 5.752e-08 N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29 @@ -1863,7 +1864,7 @@ Hfo_w pH = 7.750 Charge balance pe = 11.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 @@ -1889,7 +1890,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42 N(0) 4.139e-08 N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29 @@ -2001,7 +2002,7 @@ Hfo_w pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9916 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 @@ -2012,7 +2013,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -1.787e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 15 Total H = 1.110124e+02 Total O = 5.580622e+01 @@ -2027,7 +2028,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 N(0) 2.979e-08 N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 @@ -2173,7 +2174,7 @@ Hfo_w pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2199,10 +2200,10 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 N(0) 1.543e-06 - N2 7.716e-07 7.896e-07 -6.113 -6.103 0.010 29.29 + N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 N(3) 2.412e-13 NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24 N(5) 1.000e-01 @@ -2311,7 +2312,7 @@ Hfo_w pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 + Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2322,7 +2323,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -9.689e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 22 + Iterations = 23 Total H = 1.110122e+02 Total O = 5.580611e+01 @@ -2337,7 +2338,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 N(0) 1.110e-06 N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 29.29 @@ -2449,7 +2450,7 @@ Hfo_w pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9859 + Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2460,7 +2461,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -8.259e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 22 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -2475,19 +2476,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 -N(0) 7.992e-07 - N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29 -N(3) 3.351e-13 - NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 +N(0) 7.997e-07 + N2 3.998e-07 4.092e-07 -6.398 -6.388 0.010 29.29 +N(3) 3.352e-13 + NO2- 3.352e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.972e-02 Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09 NaOH 2.440e-20 2.497e-20 -19.613 -19.603 0.010 (0) -O(0) 1.998e-06 - O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 +O(0) 1.997e-06 + O2 9.987e-07 1.022e-06 -6.001 -5.991 0.010 30.40 Zn 9.832e-05 Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68 ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0) @@ -2587,7 +2588,7 @@ Hfo_w pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9859 + Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2613,7 +2614,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 N(0) 5.751e-07 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 @@ -2725,7 +2726,7 @@ Hfo_w pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 + Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2751,7 +2752,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 N(0) 4.139e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 @@ -2863,7 +2864,7 @@ Hfo_w pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 + Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -2889,7 +2890,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 N(0) 2.979e-07 N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 @@ -3001,7 +3002,7 @@ Hfo_w pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 + Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3025,21 +3026,21 @@ Hfo_w OH- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.921 -42.910 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.920 -42.910 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.955 -54.084 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.955 -54.083 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 -N(0) 2.145e-07 - N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 -N(3) 6.471e-13 - NO2- 6.471e-13 4.875e-13 -12.189 -12.312 -0.123 25.24 +N(0) 2.146e-07 + N2 1.073e-07 1.098e-07 -6.969 -6.959 0.010 29.29 +N(3) 6.472e-13 + NO2- 6.472e-13 4.875e-13 -12.189 -12.312 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.978e-02 Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09 NaOH 2.442e-19 2.499e-19 -18.612 -18.602 0.010 (0) -O(0) 5.359e-07 - O2 2.679e-07 2.742e-07 -6.572 -6.562 0.010 30.40 +O(0) 5.358e-07 + O2 2.679e-07 2.741e-07 -6.572 -6.562 0.010 30.40 Zn 9.075e-05 Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -24.68 ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0) @@ -3139,7 +3140,7 @@ Hfo_w pH = 6.750 Charge balance pe = 13.094 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3165,18 +3166,18 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.17 - NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42 -N(0) 1.545e-07 - N2 7.727e-08 7.907e-08 -7.112 -7.102 0.010 29.29 + NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.801 -56.791 0.010 24.42 +N(0) 1.546e-07 + N2 7.731e-08 7.911e-08 -7.112 -7.102 0.010 29.29 N(3) 7.630e-13 - NO2- 7.630e-13 5.748e-13 -12.117 -12.240 -0.123 25.24 + NO2- 7.630e-13 5.749e-13 -12.117 -12.240 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.980e-02 Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09 NaOH 4.343e-19 4.444e-19 -18.362 -18.352 0.010 (0) -O(0) 3.855e-07 +O(0) 3.854e-07 O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40 Zn 8.484e-05 Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -24.68 @@ -3277,7 +3278,7 @@ Hfo_w pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3303,7 +3304,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 N(0) 1.110e-07 N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29 @@ -3415,7 +3416,7 @@ Hfo_w pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3426,7 +3427,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -2.512e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 + Iterations = 25 Total H = 1.110125e+02 Total O = 5.580627e+01 @@ -3441,19 +3442,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.598 -54.727 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 -N(0) 7.993e-08 - N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 29.29 +N(0) 7.992e-08 + N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 N(3) 1.060e-12 - NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24 + NO2- 1.060e-12 7.984e-13 -11.975 -12.098 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.985e-02 Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09 NaOH 1.374e-18 1.406e-18 -17.862 -17.852 0.010 (0) O(0) 1.998e-07 - O2 9.989e-08 1.022e-07 -7.000 -6.990 0.010 30.40 + O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40 Zn 6.248e-05 Zn+2 6.181e-05 2.325e-05 -4.209 -4.634 -0.425 -24.68 ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0) @@ -3553,7 +3554,7 @@ Hfo_w pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3579,10 +3580,10 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 -N(0) 5.760e-08 - N2 2.880e-08 2.947e-08 -7.541 -7.531 0.010 29.29 +N(0) 5.759e-08 + N2 2.879e-08 2.947e-08 -7.541 -7.531 0.010 29.29 N(3) 1.250e-12 NO2- 1.250e-12 9.414e-13 -11.903 -12.026 -0.123 25.24 N(5) 1.000e-01 @@ -3591,7 +3592,7 @@ Na 9.988e-02 Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 NaOH 2.444e-18 2.501e-18 -17.612 -17.602 0.010 (0) O(0) 1.437e-07 - O2 7.185e-08 7.353e-08 -7.144 -7.134 0.010 30.40 + O2 7.186e-08 7.353e-08 -7.144 -7.134 0.010 30.40 Zn 4.944e-05 Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68 ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0) @@ -3690,8 +3691,8 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance - pe = 11.951 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + pe = 11.952 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3702,7 +3703,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -2.080e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.580632e+01 @@ -3717,19 +3718,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 18.17 - NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.42 -N(0) 4.167e-08 - N2 2.083e-08 2.132e-08 -7.681 -7.671 0.010 29.29 -N(3) 1.475e-12 - NO2- 1.475e-12 1.111e-12 -11.831 -11.954 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42 +N(0) 4.139e-08 + N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29 +N(3) 1.473e-12 + NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.991e-02 Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 NaOH 4.348e-18 4.449e-18 -17.362 -17.352 0.010 (0) -O(0) 1.032e-07 - O2 5.161e-08 5.281e-08 -7.287 -7.277 0.010 30.40 +O(0) 1.035e-07 + O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40 Zn 3.752e-05 Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68 ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0) @@ -3745,7 +3746,7 @@ Zn 3.752e-05 H2(g) -39.45 -42.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.50 -7.67 -3.18 N2 - NH3(g) -58.44 -56.65 1.80 NH3 + NH3(g) -58.45 -56.65 1.80 NH3 O2(g) -4.38 -7.28 -2.89 O2 Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 @@ -3829,7 +3830,7 @@ Hfo_w pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3840,7 +3841,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -1.854e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 25 + Iterations = 24 Total H = 1.110127e+02 Total O = 5.580635e+01 @@ -3855,7 +3856,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 N(0) 2.979e-08 N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 @@ -3866,8 +3867,8 @@ N(5) 1.000e-01 Na 9.993e-02 Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09 NaOH 7.734e-18 7.914e-18 -17.112 -17.102 0.010 (0) -O(0) 7.448e-08 - O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 +O(0) 7.447e-08 + O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40 Zn 2.762e-05 Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68 ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0) diff --git a/phreeqc3-examples/ex8.sel b/phreeqc3-examples/ex8.sel index 133aaa03..0ddfff4f 100644 --- a/phreeqc3-examples/ex8.sel +++ b/phreeqc3-examples/ex8.sel @@ -12,16 +12,16 @@ 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08 - 20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 + 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06 - 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82071e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 + 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06 30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06 - 31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06 + 31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06 32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06 diff --git a/phreeqc3-examples/ex9.out b/phreeqc3-examples/ex9.out index 23b36fe8..349afdd3 100644 --- a/phreeqc3-examples/ex9.out +++ b/phreeqc3-examples/ex9.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + MEAN_GAMMAS RATES END ------------------------------------ @@ -178,7 +179,7 @@ Initial solution 1. pH = 7.000 pe = 13.629 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 1192 + Specific Conductance (µS/cm, 25°C) = 1190 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -187,7 +188,7 @@ Initial solution 1. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.310e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.834e-18 + Electrical balance (eq) = 5.948e-19 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -270,7 +271,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07 pH = 6.045 Charge balance pe = 14.585 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1192 + Specific Conductance (µS/cm, 25°C) = 1191 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -279,7 +280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.298e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.157e-16 + Electrical balance (eq) = 8.244e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 (195 overall) Total H = 1.110124e+02 @@ -371,7 +372,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07 pH = 5.807 Charge balance pe = 14.823 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1192 + Specific Conductance (µS/cm, 25°C) = 1191 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -380,7 +381,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.041e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.186e-16 + Electrical balance (eq) = 8.307e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+02 @@ -472,7 +473,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07 pH = 5.522 Charge balance pe = 15.107 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1193 + Specific Conductance (µS/cm, 25°C) = 1192 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -481,7 +482,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.670e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 9.113e-16 + Electrical balance (eq) = 9.165e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+02 @@ -573,7 +574,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07 pH = 5.324 Charge balance pe = 15.305 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1194 + Specific Conductance (µS/cm, 25°C) = 1192 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -582,7 +583,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.641e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.893e-15 + Electrical balance (eq) = 6.899e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+02 @@ -674,7 +675,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07 pH = 5.195 Charge balance pe = 15.435 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1194 + Specific Conductance (µS/cm, 25°C) = 1193 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -775,7 +776,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07 pH = 5.072 Charge balance pe = 15.557 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1195 + Specific Conductance (µS/cm, 25°C) = 1194 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -784,7 +785,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.960e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.916e-15 + Electrical balance (eq) = 6.927e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -876,7 +877,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07 pH = 4.976 Charge balance pe = 15.653 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1196 + Specific Conductance (µS/cm, 25°C) = 1194 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -885,7 +886,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.244e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.904e-15 + Electrical balance (eq) = 6.924e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -977,7 +978,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07 pH = 4.882 Charge balance pe = 15.748 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1197 + Specific Conductance (µS/cm, 25°C) = 1195 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -986,7 +987,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.556e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.902e-15 + Electrical balance (eq) = 6.927e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -1078,7 +1079,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07 pH = 4.827 Charge balance pe = 15.803 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1197 + Specific Conductance (µS/cm, 25°C) = 1196 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -1087,7 +1088,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.774e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.314e-14 + Electrical balance (eq) = 5.316e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1179,7 +1180,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07 pH = 4.788 Charge balance pe = 15.842 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1198 + Specific Conductance (µS/cm, 25°C) = 1197 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -1188,7 +1189,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.946e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.623e-14 + Electrical balance (eq) = 5.627e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1280,7 +1281,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07 pH = 4.758 Charge balance pe = 15.871 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1198 + Specific Conductance (µS/cm, 25°C) = 1197 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -1289,7 +1290,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.091e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.664e-14 + Electrical balance (eq) = 5.669e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 diff --git a/phreeqc3-examples/radial b/phreeqc3-examples/radial index decf7574..813fce04 100644 --- a/phreeqc3-examples/radial +++ b/phreeqc3-examples/radial @@ -9,137 +9,137 @@ SOLUTION 4; -water 1.3963e-03 # cells in Opalinus Clay... -SOLUTION 5; -water 7.7322e-05 +SOLUTION 5; -water 7.2695e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 5; -equil 5; - Su_ 3.8224e-04 5.2840e+05 6.6087e-04 + Su_ 5.4363e-04 5.2840e+05 6.6087e-04 Su_ii 7.4371e-06 Su_fes 6.9841e-07 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 5; -equil 5; - X 4.6718e-04 + X 5.8893e-04 -SOLUTION 6; -water 9.5113e-05 +SOLUTION 6; -water 8.9423e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 6; -equil 6; - Su_ 4.7019e-04 5.2840e+05 8.1293e-04 + Su_ 6.6871e-04 5.2840e+05 8.1293e-04 Su_ii 9.1484e-06 Su_fes 8.5911e-07 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 6; -equil 6; - X 5.7468e-04 + X 7.2444e-04 -SOLUTION 7; -water 1.1291e-04 +SOLUTION 7; -water 1.0615e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 7; -equil 7; - Su_ 5.5814e-04 5.2840e+05 9.6500e-04 + Su_ 7.9380e-04 5.2840e+05 9.6500e-04 Su_ii 1.0860e-05 Su_fes 1.0198e-06 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 7; -equil 7; - X 6.8218e-04 + X 8.5995e-04 -SOLUTION 8; -water 1.3070e-04 +SOLUTION 8; -water 1.2288e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 8; -equil 8; - Su_ 6.4610e-04 5.2840e+05 1.1171e-03 + Su_ 9.1889e-04 5.2840e+05 1.1171e-03 Su_ii 1.2571e-05 Su_fes 1.1805e-06 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 8; -equil 8; - X 7.8967e-04 + X 9.9547e-04 -SOLUTION 9; -water 1.4849e-04 +SOLUTION 9; -water 1.3960e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 9; -equil 9; - Su_ 7.3405e-04 5.2840e+05 1.2691e-03 + Su_ 1.0440e-03 5.2840e+05 1.2691e-03 Su_ii 1.4282e-05 Su_fes 1.3412e-06 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 9; -equil 9; - X 8.9717e-04 + X 1.1310e-03 -SOLUTION 10; -water 1.6628e-04 +SOLUTION 10; -water 1.5633e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 10; -equil 10; - Su_ 8.2200e-04 5.2840e+05 1.4212e-03 + Su_ 1.1691e-03 5.2840e+05 1.4212e-03 Su_ii 1.5994e-05 Su_fes 1.5019e-06 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 10; -equil 10; - X 1.0047e-03 + X 1.2665e-03 -SOLUTION 11; -water 1.8407e-04 +SOLUTION 11; -water 1.7306e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 11; -equil 11; - Su_ 9.0996e-04 5.2840e+05 1.5733e-03 + Su_ 1.2942e-03 5.2840e+05 1.5733e-03 Su_ii 1.7705e-05 Su_fes 1.6626e-06 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 11; -equil 11; - X 1.1122e-03 + X 1.4020e-03 -SOLUTION 12; -water 2.0186e-04 +SOLUTION 12; -water 1.8979e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 12; -equil 12; - Su_ 9.9791e-04 5.2840e+05 1.7253e-03 + Su_ 1.4192e-03 5.2840e+05 1.7253e-03 Su_ii 1.9416e-05 Su_fes 1.8233e-06 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 12; -equil 12; - X 1.2197e-03 + X 1.5375e-03 -SOLUTION 13; -water 2.1966e-04 +SOLUTION 13; -water 2.0651e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 13; -equil 13; - Su_ 1.0859e-03 5.2840e+05 1.8774e-03 + Su_ 1.5443e-03 5.2840e+05 1.8774e-03 Su_ii 2.1127e-05 Su_fes 1.9840e-06 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 13; -equil 13; - X 1.3272e-03 + X 1.6730e-03 -SOLUTION 14; -water 2.3745e-04 +SOLUTION 14; -water 2.2324e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 14; -equil 14; - Su_ 1.1738e-03 5.2840e+05 2.0295e-03 + Su_ 1.6694e-03 5.2840e+05 2.0295e-03 Su_ii 2.2839e-05 Su_fes 2.1448e-06 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 14; -equil 14; - X 1.4347e-03 + X 1.8085e-03 -SOLUTION 15; -water 2.5524e-04 +SOLUTION 15; -water 2.3997e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 15; -equil 15; - Su_ 1.2618e-03 5.2840e+05 2.1815e-03 + Su_ 1.7945e-03 5.2840e+05 2.1815e-03 Su_ii 2.4550e-05 Su_fes 2.3055e-06 - -Donnan 1.6711e-09 + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 15; -equil 15; - X 1.5422e-03 + X 1.9441e-03 # tracer-out filter cells... @@ -170,18 +170,18 @@ END # mixing factors... MIX 3; 4 6.6932e-04 -MIX 4; 5 1.9640e-04 -MIX 5; 6 1.5725e-04 -MIX 6; 7 1.8971e-04 -MIX 7; 8 2.2216e-04 -MIX 8; 9 2.5461e-04 -MIX 9; 10 2.8706e-04 -MIX 10; 11 3.1951e-04 -MIX 11; 12 3.5196e-04 -MIX 12; 13 3.8441e-04 -MIX 13; 14 4.1686e-04 -MIX 14; 15 4.4931e-04 -MIX 15; 16 7.7653e-04 +MIX 4; 5 1.9357e-04 +MIX 5; 6 1.5439e-04 +MIX 6; 7 1.8625e-04 +MIX 7; 8 2.1811e-04 +MIX 8; 9 2.4997e-04 +MIX 9; 10 2.8183e-04 +MIX 10; 11 3.1369e-04 +MIX 11; 12 3.4555e-04 +MIX 12; 13 3.7741e-04 +MIX 13; 14 4.0927e-04 +MIX 14; 15 4.4113e-04 +MIX 15; 16 7.6509e-04 MIX 16; 17 4.2533e-03 END TRANSPORT @@ -189,8 +189,8 @@ TRANSPORT -shifts 1120 -flow diff; -cells 1; -bcon 1 2; -stag 15 -time 1.5429e+03 - -multi_D true 2.5000e-09 1.5900e-01 0.0 9.9000e-01 - -interlayer_D false 0.001 0.0 1300 + -multi_D true 2.5000e-09 1.5900e-01 0.0 1 + -interlayer_D true 0.001 0.0 1300 -punch_fr 14; -punch_c 17 USER_GRAPH 1 Example 21 @@ -206,42 +206,4 @@ USER_GRAPH 1 Example 21 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-03, color = Green, symbol = None 60 put(a, 2) 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None -END -TRANSPORT - -shifts 0 - -punch_fr 2; -punch_c 3-17 -USER_GRAPH 1; -detach -USER_GRAPH 5 Example 21 - - -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" - -axis_scale x_axis 0 2.2220e+01 - -axis_scale y_axis 0 1.2e-9 - -axis_scale sy_axis 0 1.2e-9 - -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" - -headings Hto_free Hto_tot - -plot_concentration_vs x - -initial_solutions true - 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) - 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 - 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03 - 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03 - 50 GOTO 200 - 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03 - 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90 - 80 GOTO 200 - 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03 - 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03 - 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03 - 200 y1 = TOT("Hto") - 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus - 220 IF cell_no = 3 THEN put(y1, 15) - 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 - 240 y2 = SYS("Hto") / (tot("water") + edl("water")) - 250 REM y2 = y2 / 1.4281e+01# conc / kg solid - 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 - 270 IF (cell_no > 6) THEN GOTO 400 - 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None - 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None - 300 put(0, 15) - 400 put(xval, 14) END diff --git a/poet/test/testPhreeqcEngine.cpp b/poet/test/testPhreeqcEngine.cpp index 155e6c74..2972aa93 100644 --- a/poet/test/testPhreeqcEngine.cpp +++ b/poet/test/testPhreeqcEngine.cpp @@ -29,8 +29,8 @@ POET_TEST(PhreeqcEngineStep) { EXPECT_NO_THROW(engine.runCell(cell_values, 100)); for (std::size_t i = 0; i < cell_values.size(); ++i) { - // ignore H(0) and O(0) - if (i == 4 || i == 5) { + // ignore Charge, H(0) and O(0) + if (i >= 3 && i <= 5) { continue; } EXPECT_NEAR(cell_values[i], base_test::expected_values[i], diff --git a/src/IPhreeqc.cpp b/src/IPhreeqc.cpp index f244839c..27ace0a5 100644 --- a/src/IPhreeqc.cpp +++ b/src/IPhreeqc.cpp @@ -892,7 +892,7 @@ void IPhreeqc::SetBasicCallback(double (*fcn)(double x1, double x2, const char * this->PhreeqcPtr->register_basic_callback(fcn, cookie1); } #ifdef IPHREEQC_NO_FORTRAN_MODULE -void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l)) +void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l)) { this->PhreeqcPtr->register_fortran_basic_callback(fcn); } @@ -1017,8 +1017,13 @@ int IPhreeqc::test_db(void) { std::ostringstream oss; int sn = this->PhreeqcPtr->next_user_number(Keywords::KEY_SOLUTION); - oss << "SOLUTION " << sn <<"; DELETE; -solution " << sn; - + //oss << "SOLUTION " << sn <<"; DELETE; -solution " << sn; + oss << "SOLUTION " << sn << ";"; + if (this->PhreeqcPtr->llnl_temp.size() > 0) + { + oss << "-temp " << this->PhreeqcPtr->llnl_temp[0] << ";"; + } + oss << "DELETE; -solution " << sn; this->PhreeqcPtr->set_reading_database(TRUE); int n = this->RunString(oss.str().c_str()); this->PhreeqcPtr->set_reading_database(FALSE); diff --git a/src/IPhreeqc.h b/src/IPhreeqc.h index 4c04c426..6be24c24 100644 --- a/src/IPhreeqc.h +++ b/src/IPhreeqc.h @@ -6,6 +6,10 @@ #include "Var.h" +#ifdef IPHREEQC_NO_FORTRAN_MODULE +#include +#endif + /** * @mainpage IPhreeqc Library Documentation (@PHREEQC_VER@-@REVISION_SVN@) * @@ -1707,7 +1711,7 @@ Headings * @include ic */ #ifdef IPHREEQC_NO_FORTRAN_MODULE - IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l)); + IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l)); #else IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, int l)); #endif diff --git a/src/IPhreeqc.hpp b/src/IPhreeqc.hpp index b80419ab..36c3a6ae 100644 --- a/src/IPhreeqc.hpp +++ b/src/IPhreeqc.hpp @@ -718,7 +718,7 @@ public: * @see SetBasicCallback */ #ifdef IPHREEQC_NO_FORTRAN_MODULE - void SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l)); + void SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l)); #else void SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, int l)); #endif diff --git a/src/IPhreeqcLib.cpp b/src/IPhreeqcLib.cpp index b57755ab..d0a3f0ba 100644 --- a/src/IPhreeqcLib.cpp +++ b/src/IPhreeqcLib.cpp @@ -802,7 +802,7 @@ SetBasicCallback(int id, double (*fcn)(double x1, double x2, const char *str, vo #if !defined(R_SO) #ifdef IPHREEQC_NO_FORTRAN_MODULE IPQ_RESULT -SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l)) +SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l)) { IPhreeqc* IPhreeqcPtr = IPhreeqcLib::GetInstance(id); if (IPhreeqcPtr) diff --git a/src/IPhreeqc_interface_F.cpp b/src/IPhreeqc_interface_F.cpp index e25590fb..4063d748 100644 --- a/src/IPhreeqc_interface_F.cpp +++ b/src/IPhreeqc_interface_F.cpp @@ -414,7 +414,7 @@ RunStringF(int *id, char* input) } #ifdef IPHREEQC_NO_FORTRAN_MODULE IPQ_RESULT -SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)) +SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l)) { return ::SetBasicFortranCallback(*id, fcn); } diff --git a/src/IPhreeqc_interface_F.h b/src/IPhreeqc_interface_F.h index d3fe29ec..3e77604f 100644 --- a/src/IPhreeqc_interface_F.h +++ b/src/IPhreeqc_interface_F.h @@ -133,7 +133,7 @@ extern "C" { IPQ_DLL_EXPORT int RunFileF(int *id, char* filename); IPQ_DLL_EXPORT int RunStringF(int *id, char* input); #ifdef IPHREEQC_NO_FORTRAN_MODULE - IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)); + IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l)); #else IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, int l)); #endif diff --git a/src/README.Fortran b/src/README.Fortran index 408ac795..bb5ca2dd 100644 --- a/src/README.Fortran +++ b/src/README.Fortran @@ -1,17 +1,17 @@ -In Fortran, you will need to include the source file IPhreeqc_interface.F90 -in your project files. This file defines the IPhreeqc Fortran module. This -is the preferred method to use IPhreeqc from a Fortran program. - - USE IPhreeqc - INTEGER(KIND=4) id - id = CreateIPhreeqc() - -Use of the include files IPhreeqc.f.inc and IPhreeqc.f90.inc has been -deprecated. To continue using them you must unset IPHREEQC_ENABLE_MODULE in -CMake builds or use the --disable-fortran-module in configure builds. If -either of these settings are used the Fortran include files will be -installed to the include directory. - - INCLUDE 'IPhreeqc.f90.inc' - INTEGER(KIND=4) id - id = CreateIPhreeqc() +In Fortran, you will need to include the source file IPhreeqc_interface.F90 +in your project files. This file defines the IPhreeqc Fortran module. This +is the preferred method to use IPhreeqc from a Fortran program. + + USE IPhreeqc + INTEGER(KIND=4) id + id = CreateIPhreeqc() + +Use of the include files IPhreeqc.f.inc and IPhreeqc.f90.inc has been +deprecated. To continue using them you must unset IPHREEQC_ENABLE_MODULE in +CMake builds or use the --disable-fortran-module in configure builds. If +either of these settings are used the Fortran include files will be +installed to the include directory. + + INCLUDE 'IPhreeqc.f90.inc' + INTEGER(KIND=4) id + id = CreateIPhreeqc() diff --git a/src/fimpl.h b/src/fimpl.h index de9eb214..eddf5a45 100644 --- a/src/fimpl.h +++ b/src/fimpl.h @@ -208,7 +208,7 @@ IPQ_DLL_EXPORT int IPQ_DECL IPQ_CASE_UND(runstring, RUNSTRING, runstring_, RUNS { return RunStringF(id, input, len); } -IPQ_DLL_EXPORT int IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)) +IPQ_DLL_EXPORT int IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l)) { return SetBasicFortranCallbackF(id, fcn); } diff --git a/src/fwrap.cpp b/src/fwrap.cpp index bdec8e5a..6903c4f8 100644 --- a/src/fwrap.cpp +++ b/src/fwrap.cpp @@ -482,7 +482,7 @@ RunStringF(int *id, char* input, size_t input_length) } IPQ_RESULT -SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)) +SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l)) { return ::SetBasicFortranCallback(*id, fcn); } diff --git a/src/fwrap.h b/src/fwrap.h index c95758d0..b4449f30 100644 --- a/src/fwrap.h +++ b/src/fwrap.h @@ -135,7 +135,7 @@ extern "C" { int RunAccumulatedF(int *id); int RunFileF(int *id, char* filename, size_t filename_length); int RunStringF(int *id, char* input, size_t input_length); - IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)); + IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l)); IPQ_RESULT SetCurrentSelectedOutputUserNumberF(int *id, int *n); IPQ_RESULT SetDumpFileNameF(int *id, char* fname, size_t fname_length); IPQ_RESULT SetDumpFileOnF(int *id, int* dump_on); diff --git a/src/phreeqcpp/PBasic.cpp b/src/phreeqcpp/PBasic.cpp index 86c60359..0b7b68dc 100644 --- a/src/phreeqcpp/PBasic.cpp +++ b/src/phreeqcpp/PBasic.cpp @@ -24,6 +24,16 @@ #define toklength 20 typedef long chset[9]; +#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005 +# define nullptr NULL +#endif + +#if __cplusplus < 201103L // Check if C++ standard is pre-C++11 +# ifndef nullptr +# define nullptr NULL +# endif +#endif + #if defined(PHREEQCI_GUI) #ifdef _DEBUG #define new DEBUG_NEW @@ -1346,6 +1356,9 @@ listtokens(FILE * f, tokenrec * l_buf) case tokget: output_msg("GET"); break; + case tokget_: + output_msg("GET$"); + break; case tokget_por: output_msg("GET_POR"); break; @@ -1452,6 +1465,18 @@ listtokens(FILE * f, tokenrec * l_buf) case tokparm: output_msg("PARM"); break; + case tokrate_pk: + output_msg("RATE_PK"); + break; + case tokrate_svd: + output_msg("RATE_SVD"); + break; + case tokrate_hermanska: + output_msg("RATE_HERMANSKA"); + break; + case tokmeang: + output_msg("MEANG"); + break; case tokpercent_error: output_msg("PERCENT_ERROR"); break; @@ -1488,6 +1513,9 @@ listtokens(FILE * f, tokenrec * l_buf) case tokput: output_msg("PUT"); break; + case tokput_: + output_msg("PUT$"); + break; case tokqbrn: output_msg("QBrn"); // Q_Born, d(eps_r)/d(P)/(eps_r^2) break; @@ -1530,6 +1558,14 @@ listtokens(FILE * f, tokenrec * l_buf) case tokspecies_formula_: output_msg("SPECIES_FORMULA$"); break; + case tokphase_equation: + case tokphase_equation_: + output_msg("PHASE_EQUATION$"); + break; + case tokspecies_equation: + case tokspecies_equation_: + output_msg("SPECIES_EQUATION$"); + break; case toksr: output_msg("SR"); break; @@ -2660,6 +2696,51 @@ factor(struct LOC_exec * LINK) } break; + case tokget_: + { + std::ostringstream oss; + require(toklp, LINK); + + /* get first subscript */ + if (LINK->t != NULL && LINK->t->kind != tokrp) + { + i = intexpr(LINK); + oss << i << ","; + } + + /* get other subscripts */ + for (;;) + { + if (LINK->t != NULL && LINK->t->kind == tokcomma) + { + LINK->t = LINK->t->next; + j = intexpr(LINK); + oss << j << ","; + } + else + { + /* get right parentheses */ + require(tokrp, LINK); + break; + } + } + if (parse_all) + { + n.UU.val = 1; + } + else + { + n.stringval = true; + n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + std::map::iterator it = PhreeqcPtr->save_strings.find(oss.str()); + n.UU.sval = (it == PhreeqcPtr->save_strings.end()) ? strcpy(n.UU.sval, "unknown") : + strcpy(n.UU.sval, it->second.c_str()); + } + break; + } + case tokget: { std::ostringstream oss; @@ -2699,7 +2780,6 @@ factor(struct LOC_exec * LINK) } break; } - case tokget_por: { i = intfactor(LINK); @@ -3149,13 +3229,15 @@ factor(struct LOC_exec * LINK) case tokpad_: case tokpad: { + char* str; n.stringval = true; require(toklp, LINK); - string1 = stringfactor(STR1, LINK); + str = strexpr(LINK); require(tokcomma, LINK); i = intexpr(LINK); require(tokrp, LINK); - n.UU.sval = PhreeqcPtr->string_pad(string1, i); + n.UU.sval = PhreeqcPtr->string_pad(str, i); + PhreeqcPtr->PHRQ_free(str); } break; @@ -3177,6 +3259,464 @@ factor(struct LOC_exec * LINK) } break; + case tokrate_pk: + { + require(toklp, LINK); + char* min_name = strexpr(LINK); + require(tokrp, LINK); + if (parse_all) { + PhreeqcPtr->PHRQ_free(min_name); + n.UU.val = 1; + break; + } + std::string min_string = min_name; + PhreeqcPtr->PHRQ_free(min_name); + Utilities::str_tolower(min_string); + std::map >::const_iterator it = PhreeqcPtr->rate_parameters_pk.find(min_string); + if (it == PhreeqcPtr->rate_parameters_pk.end()) + { + std::ostringstream oss; + oss << "PK rate parameters not found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + //if (it->second.size() != 8) + //{ + // std::ostringstream oss; + // oss << "RATE_PK requires 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n"; + // snerr(oss.str().c_str()); + //} + // temperature factor, gas constant + double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 298.15; + double dT_R = dif_temp / (2.303 * 8.314e-3); + int Table = 0; + double rate_H = 0.0, rate_H2O = 0.0, rate_OH = 0.0; + double lgk_H = -30.0, lgk_H2O = -30.0, lgk_OH = -30.0; + if (it->second.size() > 8) + Table = (int) it->second.back(); + + switch (Table) + { + case 0: + if (it->second.size() != 8) + { + std::ostringstream oss; + oss << "Expected 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + break; + case 33: + if (it->second.size() != 9) + { + std::ostringstream oss; + oss << "Expected 8 rate parameters for table 33 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n"; + snerr(oss.str().c_str()); + } + break; + case 35: + if (it->second.size() != 11) + { + std::ostringstream oss; + oss << "Expected 10 rate parameters for table 35 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n"; + snerr(oss.str().c_str()); + } + break; + default: + { + std::ostringstream oss; + oss << "Unknown table value " << Table << " for " << min_name << "."; + snerr(oss.str().c_str()); + } + break; + } + switch (Table) + { + case 0: + // rate by H+ + if ((lgk_H = it->second[0]) > -30) + { + double e_H = it->second[1]; + double nH = it->second[2]; + rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH); + } + // rate by hydrolysis + if ((lgk_H2O = it->second[3]) > -30) + { + double e_H2O = it->second[4]; + rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R); + } + // rate by OH- + if ((lgk_OH = it->second[5]) > -30) + { + double e_OH = it->second[6]; + double n_OH = it->second[7]; + rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH); + } + break; + case 33: + // rate by H+ + if ((lgk_H = it->second[0]) > -30) + { + double e_H = it->second[1]; + double nH = it->second[2]; + rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH); + } + // rate by hydrolysis + if ((lgk_H2O = it->second[3]) > -30) + { + double e_H2O = it->second[4]; + rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R); + } + // rate by P_CO2 + if ((lgk_OH = it->second[5]) > -30) + { + double e_OH = it->second[6]; + double n_PCO2 = it->second[7]; + rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), n_PCO2); + } + break; + case 35: + // rate by H+ and Fe+3 + if ((lgk_H = it->second[0]) > -30) + { + double e_H = it->second[1]; + double nH = it->second[2]; + double nFe = it->second[3]; + rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH) * pow(PhreeqcPtr->activity("Fe+3"), nFe); + } + // rate by hydrolysis and O2 + if ((lgk_H2O = it->second[4]) > -30) + { + double e_H2O = it->second[5]; + double n_O2 = it->second[6]; + rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R) * pow(PhreeqcPtr->activity("O2"), n_O2); + } + // rate by OH- + if ((lgk_OH = it->second[7]) > -30) + { + double e_OH = it->second[8]; + double n_OH = it->second[9]; + rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH); + } + break; + } + // sum rates + double rate = rate_H + rate_H2O + rate_OH; + n.UU.val = rate; + // # affinity_factor m ^ 2 / mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH + // # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 + // 10 affinity = get(-99, 1) # retrieve number from memory + // 20 + // 30 REM # specific area m2 / mol, surface roughness + // 40 sp_area = get(-99, 2) : roughness = get(-99, 3) + // 50 + // 60 REM # temperature factor, gas constant + // 70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R + // 80 + // 90 REM # rate by H + + // 100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) + // 110 rate_H = 10 ^ (lgk_H - e_H * dT_R) * ACT("H+") ^ nH + // 120 + // 130 REM # rate by hydrolysis + // 140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) + // 150 rate_H2O = 10 ^ (lgk_H2O - e_H2O * dT_R) + // 160 + // 170 REM # rate by OH - + // 180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) + // 190 rate_OH = 10 ^ (lgk_OH - e_OH * dT_R) * ACT("H+") ^ nOH + // 200 + // 210 rate = rate_H + rate_H2O + rate_OH + // 220 area = sp_area * M0 * (M / M0) ^ 0.67 + // 230 + // 240 rate = area * roughness * rate * affinity + // 250 SAVE rate * TIME + // -end + } + break; + case tokrate_svd: + { + require(toklp, LINK); + char* min_name = strexpr(LINK); + require(tokrp, LINK); + if (parse_all) { + PhreeqcPtr->PHRQ_free(min_name); + n.UU.val = 1; + break; + } + std::string min_string = min_name; + PhreeqcPtr->PHRQ_free(min_name); + Utilities::str_tolower(min_string); + std::map >::const_iterator it = PhreeqcPtr->rate_parameters_svd.find(min_string); + if (it == PhreeqcPtr->rate_parameters_svd.end()) + { + std::ostringstream oss; + oss << "SVD rate parameters not found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + if (it->second.size() != 31) + { + std::ostringstream oss; + oss << "RATE_SVD requires 31 rate parameters, " << it->second.size() << " were found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + + // temperature factor, gas constant + double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 281.0; + double e_H = it->second[0]; + double e_H2O = it->second[1]; + double e_CO2 = it->second[2]; + double e_OA = it->second[3]; + double e_OH = it->second[4]; + + double BC = PhreeqcPtr->activity("Na+") + PhreeqcPtr->activity("K+") + + PhreeqcPtr->activity("Mg+2") + PhreeqcPtr->activity("Ca+2"); + double aAl = PhreeqcPtr->activity("Al+3"); + double aSi = PhreeqcPtr->activity("H4SiO4") + PhreeqcPtr->activity("SiO2"); + double R = PhreeqcPtr->total("Organicmatter"); + // rate by H + + double pkH = it->second[5]; + double nH = it->second[6]; + double yAl = it->second[7]; + double CAl = it->second[8]; + double xBC = it->second[9]; + double CBC = it->second[10]; + double pk_H = pkH - 3.0 + e_H * dif_temp; + CAl *= 1e-6; + CBC *= 1e-6; + double rate_H = pow(10.0, -pk_H) * pow(PhreeqcPtr->activity("H+"), nH) / + (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC)); + // rate by hydrolysis + double pkH2O = it->second[11]; + yAl = it->second[12]; + CAl = it->second[13]; + xBC = it->second[14]; + CBC = it->second[15]; + double zSi = it->second[16]; + double CSi = it->second[17]; + CAl *= 1e-6; + CBC *= 1e-6; + CSi *= 1e-6; + double pk_H2O = pkH2O - 3.0 + e_H2O * dif_temp; + double rate_H2O = pow(10.0, -pk_H2O) / (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi)); + // rate by CO2 + double pKCO2 = it->second[18]; + double nCO2 = it->second[19]; + double pk_CO2 = pKCO2 - 3.0 + e_CO2 * dif_temp; + double rate_CO2 = pow(10.0, -pk_CO2) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), nCO2); + // rate by Organic Acids + double pkOrg = it->second[20]; + double nOrg = it->second[21]; + double COrg = it->second[22]; + COrg *= 1e-6; + double pk_Org = pkOrg - 3.0 + e_OA * dif_temp; + double rate_Org = pow(10.0, -pkOrg) * pow(R / (1 + R / COrg), nOrg); + // rate by OH- + double pkOH = it->second[23]; + double wOH = it->second[24]; + yAl = it->second[25]; + CAl = it->second[26]; + xBC = it->second[27]; + CBC = it->second[28]; + zSi = it->second[29]; + CSi = it->second[30]; + CAl *= 1e-6; + CBC *= 1e-6; + CSi *= 1e-6; + double pk_OH = pkOH - 3.0 + e_OH * dif_temp; + double rate_OH = pow(10.0, -pk_OH) * pow(PhreeqcPtr->activity("OH-"), wOH) / + (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi)); + // sum rates + double rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH; + n.UU.val = rate; + // Sverdrup_rate + // # in KINETICS, define 34 parms: + // # affinity m ^ 2 / mol roughness, temperature_factors(TABLE 4) : e_H e_H2O e_CO2 e_OA e_OH, \ + //# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi + // 10 affinity = get(-99, 1) + // 20 + // 30 REM # specific area m2 / mol, surface roughness + // 40 sp_area = get(-99, 2) : roughness = get(-99, 3) + // 50 + // 60 REM # temperature factors + // 70 dif_temp = 1 / TK - 1 / 281 + // 80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) + // 90 + // 100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") + // 110 aAl = act("Al+3") + // 120 aSi = act("H4SiO4") + // 130 R = tot("OrganicMatter") + // 140 + // 150 REM # rate by H + + // 160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) + // 170 pk_H = pkH - 3 + e_H * dif_temp + // 180 CAl = CAl * 1e-6 + // 190 CBC = CBC * 1e-6 + // 200 rate_H = 10 ^ -pk_H * ACT("H+") ^ nH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC) + // 210 + // 220 REM # rate by hydrolysis + // 230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) + // 240 CAl = CAl * 1e-6 + // 250 CBC = CBC * 1e-6 + // 260 CSi = CSi * 1e-6 + // 270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp + // 280 rate_H2O = 10 ^ -pk_H2O / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi) + // 290 + // 300 REM # rate by CO2 + // 310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) + // 320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp + // 330 rate_CO2 = 10 ^ -pk_CO2 * SR("CO2(g)") ^ nCO2 + // 340 + // 350 REM # rate by Organic Acids + // 360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) + // 370 COrg = COrg * 1e-6 + // 380 pk_Org = pkOrg - 3 + e_OA * dif_temp + // 390 rate_Org = 10 ^ -pk_Org * (R / (1 + R / COrg)) ^ nOrg + // 400 + // 410 REM # rate by OH - + // 420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) + // 430 CAl = CAl * 1e-6 + // 440 CBC = CBC * 1e-6 + // 450 CSi = CSi * 1e-6 + // 460 pk_OH = pkOH - 3 + e_OH * dif_temp + // 470 rate_OH = 10 ^ -pk_OH * ACT("OH-") ^ wOH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi)# : print rate_OH + // 480 + // 490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH + // 500 area = sp_area * M0 * (M / M0) ^ 0.67 + // 510 + // 520 rate = roughness * area * rate * affinity + // 530 SAVE rate * TIME + // - end + } + break; + + case tokrate_hermanska: + { + require(toklp, LINK); + char* min_name = strexpr(LINK); + require(tokrp, LINK); + if (parse_all) { + PhreeqcPtr->PHRQ_free(min_name); + n.UU.val = 1; + break; + } + std::string min_string = min_name; + PhreeqcPtr->PHRQ_free(min_name); + Utilities::str_tolower(min_string); + std::map >::const_iterator it = PhreeqcPtr->rate_parameters_hermanska.find(min_string); + if (it == PhreeqcPtr->rate_parameters_hermanska.end()) + { + std::ostringstream oss; + oss << "Hermanska rate parameters not found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + if (it->second.size() != 11) + { + std::ostringstream oss; + oss << "RATE_HERMANSKA requires 11 rate parameters, " << it->second.size() << " were found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + // gas constant * Tk, act("H+") + double RT = 8.314e-3 * PhreeqcPtr->tk_x; + double aH = PhreeqcPtr->activity("H+"); + + // rate by H+ + double lgk_H = it->second[0]; + double Aa = it->second[1]; + double e_H = it->second[2]; + double nH = it->second[3]; + double rate_H = Aa * exp(-e_H / RT) * pow(aH, nH); + + // rate by hydrolysis + double rate_H2O = 0.0, lgk_H2O = it->second[4]; + if (lgk_H2O) + { + double Ab = it->second[5]; + double e_H2O = it->second[6]; + rate_H2O = Ab * exp(-e_H2O / RT); + } + + // rate by OH- + // 180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) + // 190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH + double rate_OH = 0.0, lgk_OH = it->second[7]; + if (lgk_OH) + { + double Ac = it->second[8]; + double e_OH = it->second[9]; + double nOH = it->second[10]; + rate_OH = Ac * exp(-e_OH / RT) * pow(aH, nOH); + } + // sum rates + double rate = rate_H + rate_H2O + rate_OH; + n.UU.val = rate; + +// Hermanska_rate +// # in KINETICS, define 14 parms: +// # parms affinity m ^ 2 / mol roughness, (TABLE 2) : (acid)logk25 Aa Ea na(neutral)logk25 Ab Eb(basic)logk25 Ac Ec nc +//# (Note that logk25 values are not used, they were transformed to A's.) +// 10 affinity = get(-99, 1) # retrieve number from memory +// 20 +// 30 REM # specific area m2 / mol, surface roughness +// 40 sp_area = get(-99, 2) : roughness = get(-99, 3) +// 50 +// 60 REM # gas constant * Tk, act("H+") +// 70 RT = 8.314e-3 * TK : aH = act("H+") +// 80 +// 90 REM # rate by H + +// 100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) +// 110 rate_H = Aa * exp(-e_H / RT) * aH ^ nH +// 120 +// 130 REM # rate by hydrolysis +// 140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) +// 150 rate_H2O = Ab * exp(-e_H2O / RT) +// 160 +// 170 REM # rate by OH - +// 180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) +// 190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH +// 200 +// 210 rate = rate_H + rate_H2O + rate_OH +// 220 area = sp_area * M0 * (M / M0) ^ 0.67 +// 230 +// 240 rate = area * roughness * rate * affinity +// 250 SAVE rate * TIME +// - end + + } + break; + + case tokmeang: + { + require(toklp, LINK); + char* min_name = strexpr(LINK); + require(tokrp, LINK); + if (parse_all) { + PhreeqcPtr->PHRQ_free(min_name); + n.UU.val = 1; + break; + } + std::string min_string = min_name; + PhreeqcPtr->PHRQ_free(min_name); + Utilities::str_tolower(min_string); + std::map::const_iterator it = PhreeqcPtr->mean_gammas.find(min_string); + if (it == PhreeqcPtr->mean_gammas.end() || it->second.size() == 0) + { + std::ostringstream oss; + oss << "No definition in MEAN_GAMMAS found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + + double mg = 1.0; + double sum = 0.0; + cxxNameDouble::const_iterator it_nd = it->second.begin(); + for (; it_nd != it->second.end(); it_nd++) + { + double g = PhreeqcPtr->activity_coefficient(it_nd->first.c_str()); + mg *= pow(g, it_nd->second); + sum += it_nd->second; + } + mg = pow(mg, 1.0 / sum); + n.UU.val = mg; + } + break; case tokpercent_error: { n.UU.val = (parse_all) ? 1 : 100 * PhreeqcPtr->cb_x / PhreeqcPtr->total_ions_x; @@ -3380,20 +3920,22 @@ factor(struct LOC_exec * LINK) case toksetdiff_c: { - double d; + double d, d_v_d = 0; require(toklp, LINK); const char* str = stringfactor(STR1, LINK); require(tokcomma, LINK); - // double arugument d = realexpr(LINK); + if (LINK->t != NULL && LINK->t->kind == tokcomma) + { + LINK->t = LINK->t->next; + d_v_d = realexpr(LINK); + } require(tokrp, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d); - - //PhreeqcPtr->PHRQ_free((void *) str); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d, d_v_d); } break; @@ -3556,6 +4098,202 @@ factor(struct LOC_exec * LINK) } break; + case tokphase_equation: + case tokphase_equation_: + { + require(toklp, LINK); + std::string phase_name(stringfactor(STR1, LINK)); + varrec* elts_varrec = NULL, * coef_varrec = NULL; + std::vector > stoichiometry; + /* + * Parse arguments + */ + require(tokcomma, LINK); + + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) + snerr(": Cannot find count variable"); + + /* return number of names of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + elts_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) + snerr(": Cannot find species string variable"); + + /* return coefficients of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + coef_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) + snerr(": Cannot find coefficient variable"); + LINK->t = LINK->t->next; + + require(tokrp, LINK); + + free_dim_stringvar(elts_varrec); + PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); + coef_varrec->UU.U0.arr = NULL; + /* + * Call subroutine + */ + std::string eq = PhreeqcPtr->phase_equation(phase_name, stoichiometry); + + // put type as return value + n.stringval = true; + n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str()); + + /* + * fill in varrec structure + */ + + size_t count = stoichiometry.size(); + *count_varrec->UU.U0.val = (LDBLE)count; + /* + * malloc space + */ + elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*)); + if (elts_varrec->UU.U1.sarr == NULL) + { + PhreeqcPtr->malloc_error(); +#if !defined(R_SO) + exit(4); +#endif + } + coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); + if (coef_varrec->UU.U0.arr == NULL) + { + PhreeqcPtr->malloc_error(); +#if !defined(R_SO) + exit(4); +#endif + } + + // first position not used + elts_varrec->UU.U1.sarr[0] = NULL; + coef_varrec->UU.U0.arr[0] = 0; + + // set dims for Basic array + for (i = 0; i < maxdims; i++) + { + elts_varrec->dims[i] = 0; + coef_varrec->dims[i] = 0; + } + // set dims for first dimension and number of dims + elts_varrec->dims[0] = (long)(count + 1); + coef_varrec->dims[0] = (long)(count + 1); + elts_varrec->numdims = 1; + coef_varrec->numdims = 1; + + // fill in arrays + i = 1; + for (std::vector >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++) + { + elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str()); + coef_varrec->UU.U0.arr[i] = it->second; + i++; + } + } + break; + + case tokspecies_equation: + case tokspecies_equation_: + { + require(toklp, LINK); + std::string species_name(stringfactor(STR1, LINK)); + varrec* elts_varrec = NULL, * coef_varrec = NULL; + std::vector > stoichiometry; + /* + * Parse arguments + */ + require(tokcomma, LINK); + + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) + snerr(": Cannot find count variable"); + + /* return number of names of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + elts_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) + snerr(": Cannot find species string variable"); + + /* return coefficients of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + coef_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) + snerr(": Cannot find coefficient variable"); + LINK->t = LINK->t->next; + + require(tokrp, LINK); + + free_dim_stringvar(elts_varrec); + PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); + coef_varrec->UU.U0.arr = NULL; + /* + * Call subroutine + */ + std::string eq = PhreeqcPtr->species_equation(species_name, stoichiometry); + + // put type as return value + n.stringval = true; + n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str()); + + /* + * fill in varrec structure + */ + + size_t count = stoichiometry.size(); + *count_varrec->UU.U0.val = (LDBLE)count; + /* + * malloc space + */ + elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*)); + if (elts_varrec->UU.U1.sarr == NULL) + { + PhreeqcPtr->malloc_error(); +#if !defined(R_SO) + exit(4); +#endif + } + coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); + if (coef_varrec->UU.U0.arr == NULL) + { + PhreeqcPtr->malloc_error(); +#if !defined(R_SO) + exit(4); +#endif + } + + // first position not used + elts_varrec->UU.U1.sarr[0] = NULL; + coef_varrec->UU.U0.arr[0] = 0; + + // set dims for Basic array + for (i = 0; i < maxdims; i++) + { + elts_varrec->dims[i] = 0; + coef_varrec->dims[i] = 0; + } + // set dims for first dimension and number of dims + elts_varrec->dims[0] = (long)(count + 1); + coef_varrec->dims[0] = (long)(count + 1); + elts_varrec->numdims = 1; + coef_varrec->numdims = 1; + + // fill in arrays + i = 1; + for (std::vector >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++) + { + elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str()); + coef_varrec->UU.U0.arr[i] = it->second; + i++; + } + } + break; + case toksr: { const char* str = stringfactor(STR1, LINK); @@ -4004,6 +4742,8 @@ factor(struct LOC_exec * LINK) case tokviscos: { + if (PhreeqcPtr->print_viscosity) + PhreeqcPtr->viscosity(nullptr); n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos; } break; @@ -4879,6 +5619,40 @@ cmdput(struct LOC_exec *LINK) } } +void PBasic:: +cmdput_(struct LOC_exec* LINK) +{ + int j; + std::ostringstream oss; + + /* get parentheses */ + require(toklp, LINK); + + /* get first argumen */ + char* str = strexpr(LINK); + std::string s_value = str; + PhreeqcPtr->PHRQ_free(str); + + for (;;) + { + if (LINK->t != NULL && LINK->t->kind == tokcomma) + { + LINK->t = LINK->t->next; + j = intexpr(LINK); + oss << j << ","; + } + else + { + /* get right parentheses */ + require(tokrp, LINK); + break; + } + } + if (!parse_all) + { + PhreeqcPtr->save_strings[oss.str()] = s_value; + } +} void PBasic:: cmdchange_por(struct LOC_exec *LINK) { @@ -6118,6 +6892,10 @@ exec(void) cmdput(&V); break; + case tokput_: + cmdput_(&V); + break; + case tokchange_por: cmdchange_por(&V); break; @@ -7452,6 +8230,7 @@ const std::map::value_type temp_tokens[] std::map::value_type("gas_p", PBasic::tokgas_p), std::map::value_type("gas_vm", PBasic::tokgas_vm), std::map::value_type("get", PBasic::tokget), + std::map::value_type("get$", PBasic::tokget_), std::map::value_type("get_por", PBasic::tokget_por), std::map::value_type("gfw", PBasic::tokgfw), #if defined (PHREEQ98) || defined (MULTICHART) @@ -7490,6 +8269,10 @@ const std::map::value_type temp_tokens[] std::map::value_type("pad", PBasic::tokpad), std::map::value_type("pad$", PBasic::tokpad_), std::map::value_type("parm", PBasic::tokparm), + std::map::value_type("rate_pk", PBasic::tokrate_pk), + std::map::value_type("rate_svd", PBasic::tokrate_svd), + std::map::value_type("rate_hermanska", PBasic::tokrate_hermanska), + std::map::value_type("meang", PBasic::tokmeang), std::map::value_type("percent_error", PBasic::tokpercent_error), std::map::value_type("phase_formula", PBasic::tokphase_formula), std::map::value_type("phase_formula$", PBasic::tokphase_formula_), @@ -7505,6 +8288,7 @@ const std::map::value_type temp_tokens[] std::map::value_type("print", PBasic::tokprint), std::map::value_type("punch", PBasic::tokpunch), std::map::value_type("put", PBasic::tokput), + std::map::value_type("put$", PBasic::tokput_), std::map::value_type("qbrn", PBasic::tokqbrn), std::map::value_type("rem", PBasic::tokrem), std::map::value_type("rho", PBasic::tokrho), @@ -7520,6 +8304,10 @@ const std::map::value_type temp_tokens[] std::map::value_type("soln_vol", PBasic::toksoln_vol), std::map::value_type("species_formula", PBasic::tokspecies_formula), std::map::value_type("species_formula$", PBasic::tokspecies_formula_), + std::map::value_type("phase_equation", PBasic::tokphase_equation), + std::map::value_type("phase_equation$", PBasic::tokphase_equation_), + std::map::value_type("species_equation", PBasic::tokspecies_equation), + std::map::value_type("species_equation$", PBasic::tokspecies_equation_), std::map::value_type("sr", PBasic::toksr), std::map::value_type("step_no", PBasic::tokstep_no), std::map::value_type("str_e$", PBasic::tokstr_e_), diff --git a/src/phreeqcpp/PBasic.h b/src/phreeqcpp/PBasic.h index 3035ceb8..4a04ce9e 100644 --- a/src/phreeqcpp/PBasic.h +++ b/src/phreeqcpp/PBasic.h @@ -254,6 +254,7 @@ public: tokgas_p, tokgas_vm, tokget, + tokget_, tokget_por, tokgfw, tokgraph_x, @@ -290,6 +291,10 @@ public: tokpad_, tokpad, tokparm, + tokrate_pk, + tokrate_svd, + tokrate_hermanska, + tokmeang, tokpercent_error, tokphase_formula, tokphase_formula_, @@ -302,6 +307,7 @@ public: tokprint, tokpunch, tokput, + tokput_, tokqbrn, tokrho, tokrho_0, @@ -317,6 +323,10 @@ public: toksoln_vol, tokspecies_formula, tokspecies_formula_, + tokphase_equation, + tokphase_equation_, + tokspecies_equation, + tokspecies_equation_, toksr, tokstep_no, tokstr_e_, @@ -443,6 +453,7 @@ public: void cmdrun(struct LOC_exec *LINK); void cmdsave(struct LOC_exec *LINK); void cmdput(struct LOC_exec *LINK); + void cmdput_(struct LOC_exec* LINK); void cmdchange_por(struct LOC_exec *LINK); void cmdchange_surf(struct LOC_exec *LINK); void cmdbye(void); diff --git a/src/phreeqcpp/Phreeqc.cpp b/src/phreeqcpp/Phreeqc.cpp index 817bfa26..25d903af 100644 --- a/src/phreeqcpp/Phreeqc.cpp +++ b/src/phreeqcpp/Phreeqc.cpp @@ -583,7 +583,6 @@ void Phreeqc::init(void) solution_pe_x = 0; mu_x = 0; ah2o_x = 1.0; - density_x = 0; total_h_x = 0; total_o_x = 0; cb_x = 0; @@ -898,6 +897,7 @@ void Phreeqc::init(void) viscos = 0.0; viscos_0 = 0.0; viscos_0_25 = 0.0; + density_x = 0.0; rho_0 = 0.0; kappa_0 = 0.0; p_sat = 0.0; @@ -1201,6 +1201,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc) Rxn_kinetics_map = pSrc->Rxn_kinetics_map; use_kinetics_limiter = pSrc->use_kinetics_limiter; save_values = pSrc->save_values; + save_strings = pSrc->save_strings; save = pSrc->save; //class copier copy_solution; //class copier copy_pp_assemblage; @@ -1216,6 +1217,12 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc) // Inverse not implemented //std::vector inverse; count_inverse = 0; + /* rate parameters */ + rate_parameters_pk = pSrc->rate_parameters_pk; + rate_parameters_svd = pSrc->rate_parameters_svd; + rate_parameters_hermanska = pSrc->rate_parameters_hermanska; + // Mean gammas + mean_gammas = pSrc->mean_gammas; // Mix Rxn_mix_map = pSrc->Rxn_mix_map; Dispersion_mix_map = pSrc->Dispersion_mix_map; @@ -1714,7 +1721,11 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc) viscos = pSrc->viscos; viscos_0 = pSrc->viscos_0; viscos_0_25 = pSrc->viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C - cell_pore_volume = pSrc->cell_pore_volume;; + density_x = pSrc->density_x; + solution_volume_x = pSrc->solution_volume_x; + solution_mass_x = pSrc->solution_mass_x; + kgw_kgs = pSrc->kgw_kgs; + cell_pore_volume = pSrc->cell_pore_volume; cell_porosity = pSrc->cell_porosity; cell_volume = pSrc->cell_volume; cell_saturation = pSrc->cell_saturation; @@ -1722,9 +1733,6 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc) sys_tot = pSrc->sys_tot; // solution properties V_solutes = pSrc->V_solutes; - viscos = pSrc->viscos; - viscos_0 = pSrc->viscos_0; - viscos_0_25 = pSrc->viscos_0_25; rho_0 = pSrc->rho_0; kappa_0 = pSrc->kappa_0; p_sat = pSrc->p_sat; diff --git a/src/phreeqcpp/Phreeqc.h b/src/phreeqcpp/Phreeqc.h index aae4d877..4c3d3aef 100644 --- a/src/phreeqcpp/Phreeqc.h +++ b/src/phreeqcpp/Phreeqc.h @@ -93,13 +93,13 @@ public: int basic_run(char* commands, void* lnbase, void* vbase, void* lpbase); void basic_free(void); #ifdef IPHREEQC_NO_FORTRAN_MODULE - double basic_callback(double x1, double x2, char* str); + double basic_callback(double x1, double x2, const char* str); #else double basic_callback(double x1, double x2, const char* str); #endif void register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1); #ifdef IPHREEQC_NO_FORTRAN_MODULE - void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l)); + void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, size_t l)); #else void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l)); #endif @@ -110,7 +110,7 @@ public: LDBLE aqueous_vm(const char* species_name); LDBLE phase_vm(const char* phase_name); LDBLE diff_c(const char* species_name); - LDBLE setdiff_c(const char* species_name, double d); + LDBLE setdiff_c(const char * species_name, double d, double d_v_d); LDBLE flux_mcd(const char* species_name, int option); LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw); LDBLE calc_SC(void); @@ -167,6 +167,8 @@ public: std::string kinetics_formula(std::string kinetics_name, cxxNameDouble& stoichiometry); std::string phase_formula(std::string phase_name, cxxNameDouble& stoichiometry); std::string species_formula(std::string phase_name, cxxNameDouble& stoichiometry); + std::string phase_equation(std::string phase_name, std::vector >& stoichiometry); + std::string species_equation(std::string species_name, std::vector >& stoichiometry); LDBLE list_ss(std::string ss_name, cxxNameDouble& composition); int system_total_elements(void); int system_total_si(void); @@ -283,7 +285,7 @@ public: int sum_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr1); int calc_all_donnan(void); int calc_init_donnan(void); - LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector &zcorr); + LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector &zcorr); LDBLE g_function(LDBLE x_value); LDBLE midpnt(LDBLE x1, LDBLE x2, int n); void polint(LDBLE* xa, LDBLE* ya, int n, LDBLE xv, LDBLE* yv, @@ -425,8 +427,6 @@ public: int initial_gas_phases(int print); int initial_solutions(int print); - int initial_solutions_poet(int sol_id); - int step_save_exch(int n_user); int step_save_surf(int n_user); int initial_surfaces(int print); @@ -558,6 +558,7 @@ public: LDBLE calc_PR(std::vector phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m); LDBLE calc_PR(); int calc_vm(LDBLE tc, LDBLE pa); + LDBLE calc_vm0(const char *species_name, LDBLE tc, LDBLE pa, LDBLE mu); int clear(void); int convert_units(cxxSolution* solution_ptr); class unknown* find_surface_charge_unknown(std::string& str_ptr, int plane); @@ -696,6 +697,10 @@ public: bool read_vector_ints(const char** cptr, std::vector& v, int positive); bool read_vector_t_f(const char** ptr, std::vector& v); int read_master_species(void); + int read_rate_parameters_pk(void); + int read_rate_parameters_svd(void); + int read_rate_parameters_hermanska(void); + int read_mean_gammas(void); int read_mix(void); int read_entity_mix(std::map& mix_map); //int read_solution_mix(void); @@ -998,7 +1003,7 @@ public: LDBLE new_Dw); int reformat_surf(const char* comp_name, LDBLE fraction, const char* new_comp_name, LDBLE new_Dw, int cell); - LDBLE viscosity(void); + LDBLE viscosity(cxxSurface *surf_ptr); LDBLE calc_f_visc(const char *name); LDBLE calc_vm_Cl(void); int multi_D(LDBLE DDt, int mobile_cell, int stagnant); @@ -1157,6 +1162,7 @@ protected: * Save *---------------------------------------------------------------------- */ std::map save_values; + std::map save_strings; class save save; /*---------------------------------------------------------------------- @@ -1184,7 +1190,16 @@ protected: *---------------------------------------------------------------------- */ std::vector inverse; int count_inverse; - + /*---------------------------------------------------------------------- + * Rates + *---------------------------------------------------------------------- */ + std::map > rate_parameters_pk; + std::map > rate_parameters_svd; + std::map > rate_parameters_hermanska; + /*---------------------------------------------------------------------- + * Mean gammas + *---------------------------------------------------------------------- */ + std::map mean_gammas; /*---------------------------------------------------------------------- * Mix *---------------------------------------------------------------------- */ @@ -1284,7 +1299,6 @@ protected: LDBLE solution_pe_x; LDBLE mu_x; LDBLE ah2o_x; - LDBLE density_x; LDBLE total_h_x; LDBLE total_o_x; LDBLE cb_x; @@ -1519,6 +1533,7 @@ protected: int iterations; int gamma_iterations; size_t density_iterations; + LDBLE kgw_kgs; int run_reactions_iterations; int overall_iterations; @@ -1624,6 +1639,9 @@ protected: int print_viscosity; LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C + LDBLE density_x; + LDBLE solution_volume_x; + LDBLE solution_mass_x; LDBLE cell_pore_volume; LDBLE cell_porosity; LDBLE cell_volume; @@ -1651,7 +1669,7 @@ protected: double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie); void* basic_callback_cookie; #ifdef IPHREEQC_NO_FORTRAN_MODULE - double (*basic_fortran_callback_ptr) (double* x1, double* x2, char* str, size_t l); + double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, size_t l); #else double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, int l); #endif @@ -1894,7 +1912,8 @@ namespace Utilities for (it = b.begin(); it != b.end(); ++it) { // Adding logic to dump only non-negative entities - if (it->second.Get_n_user() >= 0) + //if (it->second.Get_n_user() >= 0) + if (it->first >= 0 && it->second.Get_n_user() >= 0) { it->second.dump_raw(s_oss, indent); } diff --git a/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp b/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp index c92bf0de..8b0e8c00 100644 --- a/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp +++ b/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp @@ -130,6 +130,10 @@ std::map::value_type("reaction_pressure", std::map::value_type("reaction_pressures", Keywords::KEY_REACTION_PRESSURE), std::map::value_type("reaction_pressure_raw", Keywords::KEY_REACTION_PRESSURE_RAW), std::map::value_type("reaction_pressure_modify", Keywords::KEY_REACTION_PRESSURE_MODIFY), +std::map::value_type("rate_parameters_pk", Keywords::KEY_RATE_PARAMETERS_PK), +std::map::value_type("rate_parameters_svd", Keywords::KEY_RATE_PARAMETERS_SVD), +std::map::value_type("rate_parameters_hermanska", Keywords::KEY_RATE_PARAMETERS_HERMANSKA), +std::map::value_type("mean_gammas", Keywords::KEY_MEAN_GAMMAS), std::map::value_type("solution_mix", Keywords::KEY_SOLUTION_MIX), std::map::value_type("mix_solution", Keywords::KEY_SOLUTION_MIX), std::map::value_type("exchange_mix", Keywords::KEY_EXCHANGE_MIX), @@ -221,12 +225,16 @@ std::map::value_type(Keywords::KEY_REACTI std::map::value_type(Keywords::KEY_REACTION_PRESSURE, "REACTION_PRESSURE"), std::map::value_type(Keywords::KEY_REACTION_PRESSURE_RAW, "REACTION_PRESSURE_RAW"), std::map::value_type(Keywords::KEY_REACTION_PRESSURE_MODIFY, "REACTION_PRESSURE_MODIFY"), -std::map::value_type(Keywords::KEY_SOLUTION_MIX, "SOLUTION_MIX"), -std::map::value_type(Keywords::KEY_EXCHANGE_MIX, "EXCHANGE_MIX"), -std::map::value_type(Keywords::KEY_GAS_PHASE_MIX, "GAS_PHASE_MIX"), -std::map::value_type(Keywords::KEY_KINETICS_MIX, "KINETICS_MIX"), +std::map::value_type(Keywords::KEY_RATE_PARAMETERS_PK, "RATE_PARAMETERS_PK"), +std::map::value_type(Keywords::KEY_RATE_PARAMETERS_SVD, "RATE_PARAMETERS_SVD"), +std::map::value_type(Keywords::KEY_RATE_PARAMETERS_HERMANSKA, "RATE_PARAMETERS_HERMANSKA"), +std::map::value_type(Keywords::KEY_MEAN_GAMMAS, "RATE_MEAN_GAMMAS"), +std::map::value_type(Keywords::KEY_SOLUTION_MIX, "SOLUTION_MIX"), +std::map::value_type(Keywords::KEY_EXCHANGE_MIX, "EXCHANGE_MIX"), +std::map::value_type(Keywords::KEY_GAS_PHASE_MIX, "GAS_PHASE_MIX"), +std::map::value_type(Keywords::KEY_KINETICS_MIX, "KINETICS_MIX"), std::map::value_type(Keywords::KEY_PPASSEMBLAGE_MIX, "EQUILIBRIUM_PHASES_MIX"), -std::map::value_type(Keywords::KEY_SSASSEMBLAGE_MIX, "SOLID_SOLUTIONS_MIX"), -std::map::value_type(Keywords::KEY_SURFACE_MIX, "SURFACE_MIX") +std::map::value_type(Keywords::KEY_SSASSEMBLAGE_MIX, "SOLID_SOLUTIONS_MIX"), +std::map::value_type(Keywords::KEY_SURFACE_MIX, "SURFACE_MIX") }; const std::map Keywords::phreeqc_keyword_names(temp_keyword_names, temp_keyword_names + sizeof temp_keyword_names / sizeof temp_keyword_names[0]); diff --git a/src/phreeqcpp/PhreeqcKeywords/Keywords.h b/src/phreeqcpp/PhreeqcKeywords/Keywords.h index f812fb39..06de5596 100644 --- a/src/phreeqcpp/PhreeqcKeywords/Keywords.h +++ b/src/phreeqcpp/PhreeqcKeywords/Keywords.h @@ -76,6 +76,10 @@ public: KEY_REACTION_PRESSURE, KEY_REACTION_PRESSURE_RAW, KEY_REACTION_PRESSURE_MODIFY, + KEY_RATE_PARAMETERS_PK, + KEY_RATE_PARAMETERS_SVD, + KEY_RATE_PARAMETERS_HERMANSKA, + KEY_MEAN_GAMMAS, KEY_SOLUTION_MIX, KEY_EXCHANGE_MIX, KEY_GAS_PHASE_MIX, diff --git a/src/phreeqcpp/Serializer.cxx b/src/phreeqcpp/Serializer.cxx index b4ebab76..fab11a37 100644 --- a/src/phreeqcpp/Serializer.cxx +++ b/src/phreeqcpp/Serializer.cxx @@ -201,6 +201,10 @@ Serializer::Deserialize(Phreeqc &phreeqc_ref, Dictionary &dictionary, std::vecto #if !defined(R_SO) std::cerr << "Unknown pack type in deserialize " << type << std::endl; exit(4); +#else + std::ostringstream oss; + oss << "Unknown pack type in deserialize " << type << std::endl; + phreeqc_ref.error_msg(oss.str().c_str(), STOP); #endif break; } diff --git a/src/phreeqcpp/Solution.cxx b/src/phreeqcpp/Solution.cxx index bac8322d..fbdffce4 100644 --- a/src/phreeqcpp/Solution.cxx +++ b/src/phreeqcpp/Solution.cxx @@ -2,18 +2,19 @@ // ////////////////////////////////////////////////////////////////////// #ifdef _DEBUG -#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger) +#pragma warning( \ + disable : 4786) // disable truncation warning (Only used by debugger) #endif -#include -#include // assert -#include // std::sort -#include "Utils.h" // define first -#include "Phreeqc.h" #include "Solution.h" +#include "Dictionary.h" +#include "Phreeqc.h" +#include "Utils.h" // define first #include "cxxMix.h" #include "phqalloc.h" -#include "Dictionary.h" +#include // std::sort +#include // assert +#include #if defined(PHREEQCI_GUI) #ifdef _DEBUG diff --git a/src/phreeqcpp/Solution.h b/src/phreeqcpp/Solution.h index 7bb1f740..666de836 100644 --- a/src/phreeqcpp/Solution.h +++ b/src/phreeqcpp/Solution.h @@ -7,11 +7,11 @@ #include // std::vector #include #include "NumKeyword.h" -#include "SolutionIsotope.h" #include "NameDouble.h" #include "PHRQ_base.h" #include "PHRQ_io.h" #include "ISolution.h" +#include "SolutionIsotope.h" class cxxMix; class cxxSolution:public cxxNumKeyword @@ -49,8 +49,8 @@ class cxxSolution:public cxxNumKeyword void Set_cb(LDBLE l_cb) {this->cb = l_cb;} LDBLE Get_density() const {return this->density;} void Set_density(LDBLE l_density) {this->density = l_density;} - LDBLE Get_viscosity() const { return this->viscosity; } - void Set_viscosity(LDBLE l_viscos) { this->viscosity = l_viscos; } + LDBLE Get_viscosity() const { return this->viscosity; } + void Set_viscosity(LDBLE l_viscos) { this->viscosity = l_viscos; } LDBLE Get_mass_water() const {return this->mass_water;} void Set_mass_water(LDBLE l_mass_water) {this->mass_water = l_mass_water;} LDBLE Get_total_alkalinity() const {return this->total_alkalinity;} diff --git a/src/phreeqcpp/Surface.cxx b/src/phreeqcpp/Surface.cxx index ed55bb2d..f3f932a4 100644 --- a/src/phreeqcpp/Surface.cxx +++ b/src/phreeqcpp/Surface.cxx @@ -36,9 +36,10 @@ cxxSurface::cxxSurface(PHRQ_io *io) dl_type = NO_DL; sites_units = SITES_ABSOLUTE; only_counter_ions = false; - correct_GC = false; + correct_D = false; thickness = 1e-8; debye_lengths = 0.0; + calc_DDL_viscosity = false; DDL_viscosity = 1.0; DDL_limit = 0.8; transport = false; @@ -56,9 +57,10 @@ cxxNumKeyword(io) dl_type = NO_DL; sites_units = SITES_ABSOLUTE; only_counter_ions = false; - correct_GC = false; + correct_D = false; thickness = 1e-8; debye_lengths = 0.0; + calc_DDL_viscosity = false; DDL_viscosity = 1.0; DDL_limit = 0.8; transport = false; @@ -130,7 +132,7 @@ cxxSurface::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) cons s_oss << indent1; s_oss << "-only_counter_ions " << this->only_counter_ions << "\n"; s_oss << indent1; - s_oss << "-correct_GC " << this->correct_GC << "\n"; + s_oss << "-correct_D " << this->correct_D << "\n"; s_oss << indent1; s_oss << "-thickness " << this->thickness << "\n"; s_oss << indent1; @@ -193,7 +195,7 @@ cxxSurface::read_raw(CParser & parser, bool check) this->Set_tidied(true); bool only_counter_ions_defined(false); - //bool correct_GC_defined(false); + //bool correct_D_defined(false); bool thickness_defined(false); bool type_defined(false); bool dl_type_defined(false); @@ -395,7 +397,7 @@ cxxSurface::read_raw(CParser & parser, bool check) case 11: // DDL_viscosity if (!(parser.get_iss() >> this->DDL_viscosity)) { - this->DDL_viscosity = 0.0; + this->DDL_viscosity = 1.0; parser.incr_input_error(); parser.error_msg("Expected numeric value for DDL_viscosity.", PHRQ_io::OT_CONTINUE); @@ -473,16 +475,16 @@ cxxSurface::read_raw(CParser & parser, bool check) PHRQ_io::OT_CONTINUE); } break; - case 19: // correct_GC - if (!(parser.get_iss() >> this->correct_GC)) + case 19: // correct_D + if (!(parser.get_iss() >> this->correct_D)) { - this->correct_GC = false; + this->correct_D = false; parser.incr_input_error(); parser. - error_msg("Expected boolean value for correct_GC.", + error_msg("Expected boolean value for correct_D.", PHRQ_io::OT_CONTINUE); } - //correct_GC_defined = true; + //correct_D_defined = true; break; } if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) @@ -498,11 +500,11 @@ cxxSurface::read_raw(CParser & parser, bool check) error_msg("Only_counter_ions not defined for SURFACE_RAW input.", PHRQ_io::OT_CONTINUE); } - //if (correct_GC_defined == false) + //if (correct_D_defined == false) //{ // parser.incr_input_error(); // parser. - // error_msg("correct_GC not defined for SURFACE_RAW input.", + // error_msg("correct_D not defined for SURFACE_RAW input.", // PHRQ_io::OT_CONTINUE); //} if (thickness_defined == false) @@ -582,7 +584,7 @@ cxxSurface::add(const cxxSurface & addee_in, LDBLE extensive) if (this->surface_comps.size() == 0) { this->only_counter_ions = addee.only_counter_ions; - this->correct_GC = addee.correct_GC; + this->correct_D = addee.correct_D; this->dl_type = addee.dl_type; this->type = addee.type; this->sites_units = addee.sites_units; @@ -754,7 +756,7 @@ cxxSurface::Serialize(Dictionary & dictionary, std::vector < int >&ints, doubles.push_back(this->debye_lengths); doubles.push_back(this->DDL_viscosity); doubles.push_back(this->DDL_limit); - ints.push_back(this->correct_GC ? 1 : 0); + ints.push_back(this->correct_D ? 1 : 0); ints.push_back(this->transport ? 1 : 0); this->totals.Serialize(dictionary, ints, doubles); ints.push_back(this->solution_equilibria ? 1 : 0); @@ -801,7 +803,7 @@ cxxSurface::Deserialize(Dictionary & dictionary, std::vector < int >&ints, this->debye_lengths = doubles[dd++]; this->DDL_viscosity = doubles[dd++]; this->DDL_limit = doubles[dd++]; - this->correct_GC = (ints[ii++] != 0); + this->correct_D = (ints[ii++] != 0); this->transport = (ints[ii++] != 0); this->totals.Deserialize(dictionary, ints, doubles, ii, dd); this->solution_equilibria = (ints[ii++] != 0); @@ -830,6 +832,6 @@ const std::vector< std::string >::value_type temp_vopts[] = { std::vector< std::string >::value_type("n_solution"), // 16 std::vector< std::string >::value_type("totals"), // 17 std::vector< std::string >::value_type("tidied"), // 18 - std::vector< std::string >::value_type("correct_gc") // 19 + std::vector< std::string >::value_type("correct_d") // 19 }; const std::vector< std::string > cxxSurface::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]); diff --git a/src/phreeqcpp/Surface.h b/src/phreeqcpp/Surface.h index 04527265..4b963ac8 100644 --- a/src/phreeqcpp/Surface.h +++ b/src/phreeqcpp/Surface.h @@ -67,10 +67,12 @@ public: void Set_debye_lengths(LDBLE t) {debye_lengths = t;} LDBLE Get_DDL_viscosity(void) const {return DDL_viscosity;} void Set_DDL_viscosity(LDBLE t) {DDL_viscosity = t;} + void Calc_DDL_viscosity(bool tf) {calc_DDL_viscosity = tf;} + bool Get_calc_viscosity(void) const { return calc_DDL_viscosity; } LDBLE Get_DDL_limit(void) const {return DDL_limit;} void Set_DDL_limit(LDBLE t) {DDL_limit = t;} - bool Get_correct_GC(void) const { return correct_GC; } - void Set_correct_GC(bool tf) { correct_GC = tf; } + bool Get_correct_D(void) const { return correct_D; } + void Set_correct_D(bool tf) { correct_D = tf; } std::vector Donnan_factors; bool Get_transport(void) const {return transport;} void Set_transport(bool tf) {transport = tf;} @@ -95,8 +97,9 @@ protected: LDBLE thickness; LDBLE debye_lengths; LDBLE DDL_viscosity; + bool calc_DDL_viscosity; LDBLE DDL_limit; - bool correct_GC; + bool correct_D; bool transport; cxxNameDouble totals; bool solution_equilibria; diff --git a/src/phreeqcpp/SurfaceCharge.cxx b/src/phreeqcpp/SurfaceCharge.cxx index 5d2857d8..22624369 100644 --- a/src/phreeqcpp/SurfaceCharge.cxx +++ b/src/phreeqcpp/SurfaceCharge.cxx @@ -36,6 +36,8 @@ PHRQ_base(io) grams = 0.0; charge_balance = 0.0; mass_water = 0.0; + DDL_viscosity = 0.0; + f_free = 0.0; la_psi = 0.0; capacitance[0] = 1.0; capacitance[1] = 5.0; @@ -68,6 +70,7 @@ cxxSurfaceCharge::dump_xml(std::ostream & s_oss, unsigned int indent) const charge_balance << "\"" << "\n"; s_oss << indent0 << "mass_water=\"" << this-> mass_water << "\"" << "\n"; + s_oss << indent0 << "f_free=\"" << this->f_free << "\"" << "\n"; s_oss << indent0 << "la_psi=\"" << this->la_psi << "\"" << "\n"; s_oss << indent0 << "capacitance=\"" << this-> capacitance[0] << " " << this->capacitance[0] << "\"" << "\n"; @@ -98,6 +101,8 @@ cxxSurfaceCharge::dump_raw(std::ostream & s_oss, unsigned int indent) const s_oss << indent0 << "-grams " << this->grams << "\n"; s_oss << indent0 << "-charge_balance " << this->charge_balance << "\n"; s_oss << indent0 << "-mass_water " << this->mass_water << "\n"; + s_oss << indent0 << "-f_free " << this->f_free << "\n"; + s_oss << indent0 << "-ddl_viscosity " << this->DDL_viscosity << "\n"; s_oss << indent0 << "-la_psi " << this->la_psi << "\n"; s_oss << indent0 << "-capacitance0 " << this->capacitance[0] << "\n"; s_oss << indent0 << "-capacitance1 " << this->capacitance[1] << "\n"; @@ -155,6 +160,7 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check) bool capacitance0_defined(false); bool capacitance1_defined(false); bool g_map_first(true); + bool DDL_viscosity_defined(false); for (;;) { @@ -225,7 +231,6 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check) mass_water_defined = true; break; - case 5: // la_psi if (!(parser.get_iss() >> this->la_psi)) { @@ -366,10 +371,27 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check) } } opt_save = 16; - - - break; + case 17: // f_free of water + if (!(parser.get_iss() >> this->f_free)) + { + this->f_free = 0; + parser.incr_input_error(); + parser.error_msg("Expected numeric value for f_free of mass_water.", + PHRQ_io::OT_CONTINUE); + } + break; + case 18: // DDL_viscosity + if (!(parser.get_iss() >> this->DDL_viscosity)) + { + this->DDL_viscosity = 1.0; + parser.incr_input_error(); + parser.error_msg("Expected numeric value for DDL_viscosity.", + PHRQ_io::OT_CONTINUE); + } + DDL_viscosity_defined = true; + break; + } if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break; @@ -454,9 +476,11 @@ cxxSurfaceCharge::add(const cxxSurfaceCharge & addee, LDBLE extensive) this->mass_water += addee.mass_water * extensive; this->la_psi = this->la_psi * f1 + addee.la_psi * f2; this->capacitance[0] = - this->capacitance[0] * f1 + this->capacitance[0] * f2; + this->capacitance[0] * f1 + addee.capacitance[0] * f2; this->capacitance[1] = - this->capacitance[1] * f1 + this->capacitance[1] * f2; + this->capacitance[1] * f1 + addee.capacitance[1] * f2; + this->f_free = this->f_free * f1 + addee.f_free * f2; + this->DDL_viscosity = this->DDL_viscosity * f1 + addee.DDL_viscosity * f2; this->diffuse_layer_totals.add_extensive(addee.diffuse_layer_totals, extensive); } @@ -486,6 +510,8 @@ cxxSurfaceCharge::Serialize(Dictionary & dictionary, std::vector < int >&ints, doubles.push_back(this->sigma1); doubles.push_back(this->sigma2); doubles.push_back(this->sigmaddl); + doubles.push_back(this->f_free); + doubles.push_back(this->DDL_viscosity); ints.push_back((int) this->g_map.size()); { std::map::iterator it; @@ -523,6 +549,8 @@ cxxSurfaceCharge::Deserialize(Dictionary & dictionary, std::vector < int >&ints, this->sigma1 = doubles[dd++]; this->sigma2 = doubles[dd++]; this->sigmaddl = doubles[dd++]; + this->f_free = doubles[dd++]; + this->DDL_viscosity = doubles[dd++]; { this->g_map.clear(); int count = ints[ii++]; @@ -581,6 +609,9 @@ const std::vector< std::string >::value_type temp_vopts[] = { std::vector< std::string >::value_type("sigma2"), // 13 std::vector< std::string >::value_type("sigmaddl"), // 14 std::vector< std::string >::value_type("g_map"), // 15 - std::vector< std::string >::value_type("diffuse_layer_species") // 16 + std::vector< std::string >::value_type("diffuse_layer_species"),// 16 + std::vector< std::string >::value_type("f_free"), // 17 + std::vector< std::string >::value_type("ddl_viscosity") // 18 + }; const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]); diff --git a/src/phreeqcpp/SurfaceCharge.h b/src/phreeqcpp/SurfaceCharge.h index 091b26b7..2333a331 100644 --- a/src/phreeqcpp/SurfaceCharge.h +++ b/src/phreeqcpp/SurfaceCharge.h @@ -87,6 +87,10 @@ public: void Set_charge_balance(LDBLE d) {this->charge_balance = d;} LDBLE Get_mass_water() const {return this->mass_water;} void Set_mass_water(LDBLE d) {this->mass_water = d;} + LDBLE Get_DDL_viscosity(void) const { return DDL_viscosity; } + void Set_DDL_viscosity(LDBLE t) { DDL_viscosity = t; } + LDBLE Get_f_free() const {return this->f_free;} + void Set_f_free(LDBLE d) {this->f_free = d;} LDBLE Get_la_psi() const {return this->la_psi;} void Set_la_psi(LDBLE d) {this->la_psi = d;} LDBLE Get_capacitance0() const {return this->capacitance[0];} @@ -117,6 +121,8 @@ protected: LDBLE grams; LDBLE charge_balance; LDBLE mass_water; + LDBLE DDL_viscosity; + LDBLE f_free; LDBLE la_psi; LDBLE capacitance[2]; cxxNameDouble diffuse_layer_totals; diff --git a/src/phreeqcpp/basicsubs.cpp b/src/phreeqcpp/basicsubs.cpp index bf545b4f..917353da 100644 --- a/src/phreeqcpp/basicsubs.cpp +++ b/src/phreeqcpp/basicsubs.cpp @@ -12,6 +12,16 @@ #include "Solution.h" #include "Parser.h" +#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005 +# define nullptr NULL +#endif + +#if __cplusplus < 201103L // Check if C++ standard is pre-C++11 +# ifndef nullptr +# define nullptr NULL +# endif +#endif + #if defined(PHREEQCI_GUI) #ifdef _DEBUG #define new DEBUG_NEW @@ -22,20 +32,20 @@ static char THIS_FILE[] = __FILE__; /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -activity(const char* species_name) +activity(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; + class species *s_ptr; LDBLE a; s_ptr = s_search(species_name); if (s_ptr == s_h2o) { - a = pow((LDBLE)10., s_h2o->la); + a = pow((LDBLE) 10., s_h2o->la); } else if (s_ptr == s_eminus) { - a = pow((LDBLE)10., s_eminus->la); + a = pow((LDBLE) 10., s_eminus->la); } else if (s_ptr == NULL || s_ptr->in == FALSE) { @@ -43,17 +53,17 @@ activity(const char* species_name) } else { - a = pow((LDBLE)10., s_ptr->lm + s_ptr->lg); + a = pow((LDBLE) 10., s_ptr->lm + s_ptr->lg); } return (a); } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -activity_coefficient(const char* species_name) +activity_coefficient(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; + class species *s_ptr; LDBLE g, dum = 0.0; s_ptr = s_search(species_name); @@ -61,7 +71,7 @@ activity_coefficient(const char* species_name) { if (s_ptr->type == EX && s_ptr->equiv && s_ptr->alk) dum = log10(s_ptr->equiv / s_ptr->alk); - g = pow((LDBLE)10., s_ptr->lg - dum); + g = pow((LDBLE) 10., s_ptr->lg - dum); } else { @@ -72,10 +82,10 @@ activity_coefficient(const char* species_name) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -log_activity_coefficient(const char* species_name) +log_activity_coefficient(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; + class species *s_ptr; LDBLE g, dum = 0.0; s_ptr = s_search(species_name); @@ -94,10 +104,10 @@ log_activity_coefficient(const char* species_name) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -aqueous_vm(const char* species_name) +aqueous_vm(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; + class species *s_ptr; LDBLE g; s_ptr = s_search(species_name); @@ -113,10 +123,10 @@ aqueous_vm(const char* species_name) } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -phase_vm(const char* phase_name) +phase_vm(const char *phase_name) /* ---------------------------------------------------------------------- */ { - class phase* phase_ptr; + class phase *phase_ptr; int l; LDBLE g; @@ -136,7 +146,7 @@ LDBLE Phreeqc:: sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw) /* ---------------------------------------------------------------------- */ { - if (sa_type == 0) + if (sa_type == 0) { // surface-area-calculation-Fixed_Surface return Sa; @@ -147,14 +157,14 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw double mass0 = m0 * gfw; double V0 = mass0 / d; double St0 = mass0 * Sa; // total surface - double a0 = pow(V0, 1.0 / 3.0); // side length - double Sp0 = 6.0 * a0 * a0; // surface particle + double a0 = pow(V0, 1.0/3.0); // side length + double Sp0 = 6.0 * a0*a0; // surface particle double np = St0 / Sp0; // number of particles - double RATS = Sa / St0; + double RATS = Sa / St0; double mass = m * gfw; double V = mass / d; - double a = pow(V, 1.0 / 3.0); - double St = 6.0 * a * a * np; + double a = pow(V, 1.0/3.0); + double St = 6.0 * a*a*np; return St * RATS; // total current surface } else if (sa_type == 2) @@ -163,231 +173,104 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw double mass0 = m0 * gfw; double V0 = mass0 / d; // volume double St0 = mass0 * Sa; // total surface - double a0 = pow(3.0 * V0 / (4.0 * pi), 1.0 / 3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3) + double a0 = pow(3.0 * V0/(4.0 * pi), 1.0/3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3) double Sp0 = (4.0 * pi) * a0 * a0; // surface particle double np = St0 / Sp0; // number of particles double RATS = Sa / St0; - + double mass = m * gfw; double V = mass / d; - double a = pow(3.0 * V / (4.0 * pi), 1.0 / 3.0); //((3*V)/(4 * 3.14159265359))^(1/3) + double a = pow(3.0 * V/(4.0 * pi), 1.0/3.0); //((3*V)/(4 * 3.14159265359))^(1/3) double St = 4.0 * pi * a * a * np; return St * RATS; // total current surface } - error_string = sformatf("Unknown surface area type in SA_DECLERCQ %d.", (int)sa_type); + error_string = sformatf( "Unknown surface area type in SA_DECLERCQ %d.", (int) sa_type); error_msg(error_string, CONTINUE); input_error++; return (MISSING); - } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -diff_c(const char* species_name) +diff_c(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; - LDBLE ka, l_z, Dw, ff, sqrt_mu; - sqrt_mu = sqrt(mu_x); + class species *s_ptr; + LDBLE Dw; s_ptr = s_search(species_name); - //LDBLE g; - //if (s_ptr != NULL /*&& s_ptr->in != FALSE && s_ptr->type < EMINUS*/) - //{ - // g = s_ptr->dw; - // if (s_ptr->dw_t) - // g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - // g *= viscos_0_25 / viscos * tk_x / 298.15; - //} - //else - //{ - // g = 0; - //} - //return (g); if (s_ptr == NULL) return(0); if ((Dw = s_ptr->dw) == 0) + return(0); + if (correct_Dw) { - if (correct_Dw) - Dw = default_Dw; - else - return(0); - } - if ((l_z = fabs(s_ptr->z)) == 0) - { - //l_z = 1; // only a 1st approximation for correct_Dw in electrical field + calc_SC(); + Dw = s_ptr->dw_corr; } else { - if (s_ptr->dw_a2) - ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75)); - else - ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75)); - if (s_ptr->dw_a) - { - ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka)); - //if (print_viscosity && s_ptr->dw_a_visc) - // ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc); - } - else - { - ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka)); - } - Dw *= ff; + if (tk_x != 298.15 && s_ptr->dw_t) + Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); + + Dw *= viscos_0_25 / viscos_0; } - - if (tk_x != 298.15 && s_ptr->dw_t) - Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - - s_ptr->dw_corr = Dw; - return (Dw * viscos_0_25 / viscos_0); + if (s_ptr->dw_a_v_dif && print_viscosity) + { + viscosity(nullptr); + Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); + } + return Dw; } + /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -setdiff_c(const char* species_name, double d) +setdiff_c(const char *species_name, double d, double d_v_d) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; - LDBLE ka, l_z, Dw, ff, sqrt_mu; - sqrt_mu = sqrt(mu_x); + class species *s_ptr; + LDBLE Dw; s_ptr = s_search(species_name); - - //LDBLE g; - //s_ptr = s_search(species_name); - //if (s_ptr != NULL) - //{ - - // s_ptr->dw = d; - // g = s_ptr->dw; - // if (s_ptr->dw_t) - // g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - // g *= viscos_0_25 / viscos * tk_x / 298.15;; - //} - //else - //{ - // g = 0; - //} - //return (g); if (s_ptr == NULL) return(0); Dw = s_ptr->dw = d; - if ((l_z = fabs(s_ptr->z)) == 0) + s_ptr->dw_a_v_dif = d_v_d; + if (correct_Dw) { - //l_z = 1; // only a 1st approximation for correct_Dw in electrical field + calc_SC(); + Dw = s_ptr->dw_corr; } else { - if (s_ptr->dw_a2) - ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75)); - else - ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75)); - if (s_ptr->dw_a) - { - ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka)); - //if (print_viscosity && s_ptr->dw_a_visc) - // ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc); - } - else - { - ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka)); - } - Dw *= ff; + if (tk_x != 298.15 && s_ptr->dw_t) + Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); + + Dw *= viscos_0_25 / viscos_0; } - - if (tk_x != 298.15 && s_ptr->dw_t) - Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - - s_ptr->dw_corr = Dw; - return (Dw * viscos_0_25 / viscos_0); + if (d_v_d && print_viscosity) + { + viscosity(nullptr); + Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); + } + return Dw; } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: calc_SC(void) /* ---------------------------------------------------------------------- */ { - //int i; - //LDBLE lm, a, l_z, Dw, SC, ff; - - //SC = 0; -# ifdef SKIP - for (i = 0; i < count_species_list; i++) - { - if (species_list[i].s->type == EX) - continue; - if (species_list[i].s->type == SURF) - continue; - if (i > 0 - && strcmp(species_list[i].s->name, - species_list[i - 1].s->name) == 0) - continue; - if (species_list[i].s == s_h2o) - continue; - if ((Dw = species_list[i].s->dw) == 0) - continue; - if ((l_z = fabs(species_list[i].s->z)) == 0) - continue; - - lm = species_list[i].s->lm; - if (lm > -9) - { - ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z); - - ff *= species_list[i].s->lg; - if (ff > 0) ff = 0; - a = under(lm + ff); - if (species_list[i].s->dw_t) - Dw *= exp(species_list[i].s->dw_t / tk_x - species_list[i].s->dw_t / 298.15); // the viscosity multiplier is done in SC - SC += a * l_z * l_z * Dw; - } - } - SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0); - /* correct for temperature dependency... - SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and - Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give: - SC_T = SC_298 * (viscos_298 / viscos_T) - */ - SC *= viscos_0_25 / viscos; - - return (SC); - //# endif - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((Dw = s_x[i]->dw) == 0) - continue; - if ((l_z = fabs(s_x[i]->z)) == 0) - continue; - - lm = s_x[i]->lm; - if (lm > -9) - { - ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z); - - ff *= s_x[i]->lg; - if (ff > 0) ff = 0; - a = under(lm + ff); - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier is done in SC - SC += a * l_z * l_z * Dw; - } - } - SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0); - /* correct for temperature dependency... - SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and - Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give: - SC_T = SC_298 * (viscos_298 / viscos_T) - */ - SC *= viscos_0_25 / viscos; - - return (SC); -# endif + class species *s_ptr; int i; - LDBLE ka, l_z, Dw, ff, sqrt_mu; - sqrt_mu = sqrt(mu_x); - + LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1; SC = 0; + sqrt_mu = sqrt(mu_x); + bool Falk = false; + s_ptr = s_search("H+"); + if (s_ptr == NULL) + return(0); + else if (s_ptr->dw_a3 > 24) Falk = true; + //LDBLE ta1, ta2, ta3, ta4; //for (i = 0; i < (int)this->s_x.size(); i++) //{ @@ -401,147 +284,247 @@ calc_SC(void) // break; // } //} - for (i = 0; i < (int)this->s_x.size(); i++) + av = 0; + if (print_viscosity) + viscosity(nullptr); + if (!Falk) { - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((Dw = s_x[i]->dw) == 0) + for (i = 0; i < (int)this->s_x.size(); i++) { - if (correct_Dw) - Dw = default_Dw; - else + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) continue; - } - if (s_x[i]->lm < min_dif_LM) - continue; - if ((l_z = fabs(s_x[i]->z)) == 0) - { - //l_z = 1; // only a 1st approximation for correct_Dw in electrical field - } - else - { - if (s_x[i]->dw_a2) - ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75)); - else + if ((Dw = s_x[i]->dw) == 0) { - ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75)); - //ka = DH_B * ta1 * sqrt_mu / (1 + pow(mu_x, ta2)); - //ka = DH_B * ta1 * sqrt_mu / (1 + mu_x / ta2); + if (correct_Dw) + Dw = default_Dw; + else + { + s_x[i]->dw_corr = 0; + continue; + } } - if (s_x[i]->dw_a) + if (s_x[i]->lm < min_dif_LM) + continue; + if (tk_x != 298.15) { - ff = exp(-s_x[i]->dw_a * DH_A * l_z * sqrt_mu / (1 + ka)); - //if (print_viscosity && s_x[i]->dw_a_visc) - // ff *= pow((viscos_0 / viscos), s_x[i]->dw_a_visc); + if (s_x[i]->dw_t) + Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); + //else + //{ + // Dw *= exp(ta1 / tk_x - ta1 / 298.15); + //} + } + // correct for temperature dependent viscosity of pure water... + Dw *= viscos_0_25 / viscos_0; + s_x[i]->dw_corr = Dw; + if ((l_z = fabs(s_x[i]->z)) == 0) + { + //l_z = 1; // only a 1st approximation for correct_Dw in electrical field + continue; } else { - ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka)); - //ff = exp(-ta3 * DH_A * l_z * sqrt_mu / (1 + ka)); + s_ptr = s_x[i]; + if (print_viscosity) + { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1); + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75)); + } + else + { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = 1.0; + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : pow(mu_x, 0.75)); + } + ka = DH_B * a2 * sqrt_mu / (1 + a3); + ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); } + Dw *= ff; + if (correct_Dw) + s_x[i]->dw_corr = Dw; + s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; + SC += s_x[i]->dw_t_SC; } - if (tk_x != 298.15) + SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); + return (SC); + } + else + { + /* the phreeqc equation from Appelo, 2017, CCR 101, 102 with viscosity correction, e.g. for SO4-2 and its complexes: + Dw dw_t a a2 visc -5< a3 <5 + -dw 1.07e-9 236 0.7281 3.452 -0.1515 -3.043 # obsolete + or + Debye-Onsager with (1 + ka)^2 in the denominator, + for the individual ions according to their contribution to mu, with sqrt charge multiplier for B2 and + a in ka corrected by volume (or mu^a2, if a3 = -10), and * (viscos_0 / viscos)^av + Dw dw_t a a2 visc a3 = (0) or >5 + -dw 1.03e-9 -14 4.03 0.8341 1.679 # Li+, ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 + */ + LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1, Dw_SC; + + m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = z_plus = z_min = 0; + SC = 0; + LDBLE eps_c = eps_r; // Cl concentration corrected eps_r + // average z and Dw for transport numbers t1_0 and t2_0 at zero conc's, and q of the solution... + for (i = 0; i < (int)this->s_x.size(); i++) { - if (s_x[i]->dw_t) + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) + continue; + if (s_x[i]->lm < min_dif_LM) + continue; + if ((Dw = s_x[i]->dw) == 0) + { + if (correct_Dw) + Dw = default_Dw; // or charge based...Dw = l_z > 0 ? 1.6e-9 / l_z : 2e-9 / -l_z; + else + { + s_x[i]->dw_corr = 0; + continue; + } + } + if (tk_x != 298.15 && s_x[i]->dw_t) Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); - //else - //{ - // Dw *= exp(ta1 / tk_x - ta1 / 298.15); - //} + Dw *= viscos_0_25 / viscos_0; + s_x[i]->dw_corr = Dw; + + if ((l_z = s_x[i]->z) == 0) + continue; + + if (l_z > 0) + { + m_plus += s_x[i]->moles; + a = s_x[i]->moles * l_z; + eq_plus += a; + eq_dw_plus += a * Dw; + } + else + { + m_min += s_x[i]->moles; + a = s_x[i]->moles * l_z; + eq_min -= a; + eq_dw_min -= a * Dw; + } } - s_x[i]->dw_corr = Dw; + // q = z1 * z2 / ((z2 * t1_0 + z1 * t2_0) * (z1 + z2)); + // z1 = z_plus, z2 = z_min, t1_0 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min) + //a = (eq_plus - eq_min) / 2; + //eq_min += a; + //eq_plus -= a; + z_plus = eq_plus / m_plus; // |av_z1| + z_min = eq_min / m_min; // |av_z2| + t1 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min); + q = 1 / ((t1 / z_plus + (1 - t1) / z_min) * (z_min + z_plus)); + sqrt_q = sqrt(q); - s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; - SC += s_x[i]->dw_t_SC; - } - SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); - /* correct for viscosity dependency... - SC_T = SC_298 * (viscos_298 / viscos_T) - */ - SC *= viscos_0_25 / viscos_0; - return (SC); -} -#ifdef SKIP -/*Debye-Onsager according to Robinson and Stokes, 1954, JACS 75, 1991, - but with sqrt charge multiplier for B2 and mu^ff dependent ka */ -LDBLE q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, Sum_m_dw, z_plus, z_min, t1, t2, Dw_SC; + // B1 = relaxtion, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka)) + a = 1.60218e-19 * 1.60218e-19 / (6 * pi); + B1 = a / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) + B2 = a * AVOGADRO / viscos_0 * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4) + //B1 = a / (2 * 8.8542e-12 * eps_c * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) + //B2 = a * AVOGADRO / viscos * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4) -m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = Sum_m_dw = z_plus = z_min = 0; -SC = 0; -for (i = 0; i < (int)this->s_x.size(); i++) -{ - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((l_z = s_x[i]->z) == 0) - continue; - if ((lm = s_x[i]->lm) < -9) - continue; - if ((Dw = s_x[i]->dw) == 0) - Dw = 1e-9; - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier cancels in q... - if (l_z > 0) - { - m_plus += s_x[i]->moles; - t1 = s_x[i]->moles * l_z; - eq_plus += t1; - eq_dw_plus += t1 * Dw; - Sum_m_dw += s_x[i]->moles * Dw; - } - else - { - m_min += s_x[i]->moles; - t1 = s_x[i]->moles * l_z; - eq_min -= t1; - eq_dw_min -= t1 * Dw; - Sum_m_dw += s_x[i]->moles * Dw; + LDBLE mu_plus, mu_min, lz, ll_SC, v0; + // the + and - contributions to mu, assuming -2, -1, 1, 2 charge numbers... + mu_min = 3 * m_min * (z_min - 1) + m_min; + mu_plus = 3 * m_plus * (z_plus - 1) + m_plus; + + Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0 + t1 = calc_solution_volume(); + ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw + + for (i = 0; i < (int)this->s_x.size(); i++) + { + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) + continue; + if ((lz = s_x[i]->z) == 0) + continue; + if (s_x[i]->lm < min_dif_LM) + continue; + if ((Dw = s_x[i]->dw_corr) == 0) + continue; + l_z = fabs(lz); + a3 = s_x[i]->dw_a3; + if (a3 != 0 && a3 > -5.01 && a3 < 4.99) + { + // with the phreeqc equation... + s_ptr = s_x[i]; + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + a3 = pow(mu_x, a3); + if (print_viscosity) + av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1); + else + av = 1.0; + ka = DH_B * a2 * sqrt_mu / (1 + a3); + ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); + + Dw *= ff; + if (correct_Dw) + s_x[i]->dw_corr = Dw; + s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; + SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC; + } + else + { + // Falkenhagen... + if (!a3) a3 = 10; + a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5); + a2 = (s_x[i]->dw_a2);// ? s_x[i]->dw_a2 : 0.5); + av = (s_x[i]->dw_a_visc);// ? s_x[i]->dw_a_visc : 0.8); + if (lz < -0.5/* && lz > -1.5*/) + { + // Mg and Ca give different numbers than H+, Li+, Na+ and K for anions... + t1 = (z_plus - 1); + //a -= a3 / 1000 * l_z * t1; + //a2 += a3 / 1000 * l_z * t1; + a -= 0.126 * l_z * t1; + a2 += 0.126 * l_z * t1; + //av += 0 * t1; + } + Dw *= Dw_SC * l_z; + if (!a2 || !strcmp(s_x[i]->name, "H+")) + t1 = 1; + else + { + v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0); + t1 = 1 + (s_x[i]->rxn_x.logk[vm_tc] - v0); + if (a2 && t1 > 0) + t1 = pow(t1, a2); + //t1 = (t1 <= a3 / 10 ? a3 / 10 : t1); + t1 = (t1 < 1 ? 1 : t1); + } + if (a3 >= 5) + // with the vm correction of a in ka.. + ka = DH_B * a * t1 * sqrt_mu; + else + // with a mu^dw_a2 correction of a.. + ka = DH_B * a * pow((double)mu_x, a2); + + t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * + (1 - B1 * sqrt_mu / ((1 + ka) * (1 + ka)));// +ka * ka / 6))); // S.cm2/eq / (kgw/L) + //t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * + // (1 - B1 * sqrt_mu / ((1 + ka) *(1 + ka * sqrt_q + ka * ka / 6))); // S.cm2/eq / (kgw/L) + if (av) + t1 *= pow(viscos_0 / viscos, av); + if (correct_Dw) + s_x[i]->dw_corr *= t1 / Dw * pow(mass_water_aq_x / calc_solution_volume(), 2); + + // fractional contribution in mu, and correct for charge imbalance + a2 = 2 / (eq_plus + eq_min); + a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2)); + t1 *= s_x[i]->moles * l_z * l_z / a; + t1 *= ll_SC; + s_x[i]->dw_t_SC = t1 / (1e3 * Dw_SC); + SC += t1; + } + } + return SC; } } -// Falkenhagen, q = (Sum(z1 * m1*Dw1) + Sum(z2 *m2*Dw2)) / ((Sum(m1*Dw1) + Sum(m2*Dw2))(av_z1 + av_z2)) -z_plus = eq_plus / m_plus; // |av_z1| -z_min = eq_min / m_min; // |av_z2| -q = (eq_dw_plus + eq_dw_min) / (Sum_m_dw * (z_min + z_plus)); -t1 = 1.60218e-19 * 1.60218e-19 / (6 * pi); -B1 = t1 / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * -q / (1 + sqrt(q)) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) -t2 = viscos_0; // (1 - 0.5) * viscos_0 + 0.5 * viscos; -B2 = t1 * AVOGADRO / t2 * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4) - -Dw_SC = viscos_0_25 / t2 * 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0); -for (i = 0; i < (int)this->s_x.size(); i++) -{ - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((l_z = fabs(s_x[i]->z)) == 0) - continue; - if ((lm = s_x[i]->lm) < -9) - continue; - if ((Dw = s_x[i]->dw) == 0) - Dw = 1e-9; - - Dw *= Dw_SC; - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity factor is in Dw_SC - a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5); - ka = DH_B * a; - if (s_x[i]->dw_a2) - ka *= pow((double)mu_x, s_x[i]->dw_a2); - else - ka *= sqrt_mu; - - // Falkenhagen... - //SC += under(lm) * l_z * l_z * (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * (1 - B1 * sqrt_mu / - // ((1 + ka) * (1 + ka * sqrt(q) + ka * ka / 6))); - - t1 = (Dw - (B1 * Dw + B2) * sqrt_mu / (1 + ka)); - //t1 = (Dw - (B1 * Dw + B2 * sqrt(l_z)) * sqrt_mu / (1 + ka)); - //t1 = (Dw - (B1 * Dw + B2 * l_z * l_z) * sqrt_mu / (1 + ka)); - if (t1 > 0) - SC += under(lm) * l_z * l_z * t1; -} -return (SC * 1e3); -#endif /* VP: Density Start */ /* ---------------------------------------------------------------------- */ @@ -622,11 +605,14 @@ calc_dens(void) V_solutes += s_x[i]->moles * s_x[i]->logk[vm_tc]; } /* If pure water then return rho_0 */ - if (M_T == 0) - return rho_0; - else - return rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3); - + density_x = rho_0; + if (M_T > 0.0) + { + density_x = rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3); + } + solution_mass_x = 1e-3*(M_T + s_h2o->moles * s_h2o->gfw); + solution_volume_x = solution_mass_x / density_x; + return density_x; //M_T /= 1e3; //solution_mass = mass_water_aq_x + M_T; //V_solutes = M_T - rho_0 * V_solutes / 1e3; @@ -638,7 +624,7 @@ calc_dens(void) } /* VP: Density End */ /* DP: Function for interval halving */ - +#ifdef NOT_USED LDBLE Phreeqc:: f_rho(LDBLE rho_old, void* cookie) /* ---------------------------------------------------------------------- */ @@ -656,7 +642,8 @@ f_rho(LDBLE rho_old, void* cookie) rho = rho + pThis->rho_0; return (rho - rho_old); } - +#endif +#ifdef original /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: calc_solution_volume(void) @@ -687,7 +674,19 @@ calc_solution_volume(void) LDBLE vol = 1e-3 * total_mass / rho; return (vol); } - +#endif +/* ---------------------------------------------------------------------- */ +LDBLE Phreeqc:: +calc_solution_volume(void) +/* ---------------------------------------------------------------------- */ +{ + /* + * Calculates solution volume based on sum of mass of element plus density + */ + LDBLE rho = calc_dens(); + LDBLE vol = solution_volume_x; + return (vol); +} /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: calc_logk_n(const char* name) @@ -769,7 +768,7 @@ calc_logk_s(const char* name) class species* s_ptr; LDBLE lk, l_logk[MAX_LOG_K_INDICES]; - Utilities::strcpy_safe(token, MAX_LENGTH, name); + Utilities::strcpy_safe(token, MAX_LENGTH, name); s_ptr = s_search(token); if (s_ptr != NULL) { @@ -1190,6 +1189,29 @@ diff_layer_total(const char* total_name, const char* surface_name) return (0); } } + else if (strcmp_nocase("viscos_ddl", total_name) == 0) + { + if (dl_type_x != cxxSurface::NO_DL) + { + cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + if (charge_ptr->Get_mass_water() > 0) + { + cxxSurface * surf_ptr = use.Get_surface_ptr(); + if (surf_ptr->Get_calc_viscosity()) + { + viscosity(surf_ptr); + viscosity(nullptr); + return charge_ptr->Get_DDL_viscosity(); + } + else + return charge_ptr->Get_DDL_viscosity() * viscos; + } + } + else + { + return (0); + } + } /* * find total moles of each element in diffuse layer... */ @@ -1246,7 +1268,7 @@ calc_t_sc(const char* name) calc_SC(); if (!SC) return (0); - LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0) * viscos_0_25 / viscos_0; + LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); return (t / SC); } return (0); @@ -1387,7 +1409,7 @@ equi_phase_delta(const char* phase_name) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -equivalent_fraction(const char* name, LDBLE * eq, std::string & elt_name) +equivalent_fraction(const char* name, LDBLE* eq, std::string& elt_name) /* ---------------------------------------------------------------------- */ { class species* s_ptr = s_search(name); @@ -1793,7 +1815,7 @@ pr_pressure(const char* phase_name) class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE); if (phase_ptr == phase_ptr_gas) { - if (gas_phase_ptr->Get_pr_in()) + if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x) { return phase_ptr->pr_p; } @@ -1841,7 +1863,7 @@ pr_phi(const char* phase_name) class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE); if (phase_ptr == phase_ptr_gas) { - if (gas_phase_ptr->Get_pr_in()) + if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x) return phase_ptr->pr_phi; else return gas_comp_ptr->Get_phi(); @@ -1888,7 +1910,7 @@ saturation_ratio(const char* phase_name) /* ---------------------------------------------------------------------- */ int Phreeqc:: -saturation_index(const char* phase_name, LDBLE * iap, LDBLE * si) +saturation_index(const char* phase_name, LDBLE* iap, LDBLE* si) /* ---------------------------------------------------------------------- */ { class rxn_token* rxn_ptr; @@ -2062,7 +2084,7 @@ sum_match_ss(const char* mytemplate, const char* name) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -list_ss(std::string ss_name, cxxNameDouble & composition) +list_ss(std::string ss_name, cxxNameDouble& composition) /* ---------------------------------------------------------------------- */ { LDBLE tot = 0; @@ -2711,7 +2733,7 @@ total_mole(const char* total_name) /* ---------------------------------------------------------------------- */ int Phreeqc:: -get_edl_species(cxxSurfaceCharge & charge_ref) +get_edl_species(cxxSurfaceCharge& charge_ref) /* ---------------------------------------------------------------------- */ { @@ -2749,7 +2771,7 @@ get_edl_species(cxxSurfaceCharge & charge_ref) } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -edl_species(const char* surf_name, LDBLE * count, char*** names, LDBLE * *moles, LDBLE * area, LDBLE * thickness) +edl_species(const char* surf_name, LDBLE* count, char*** names, LDBLE** moles, LDBLE* area, LDBLE* thickness) /* ---------------------------------------------------------------------- */ { /* @@ -2806,8 +2828,8 @@ edl_species(const char* surf_name, LDBLE * count, char*** names, LDBLE * *moles, } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -system_total(const char* total_name, LDBLE * count, char*** names, - char*** types, LDBLE * *moles, int isort) +system_total(const char* total_name, LDBLE* count, char*** names, + char*** types, LDBLE** moles, int isort) /* ---------------------------------------------------------------------- */ { /* @@ -2922,7 +2944,7 @@ system_total(const char* total_name, LDBLE * count, char*** names, /* ---------------------------------------------------------------------- */ std::string Phreeqc:: -kinetics_formula(std::string kin_name, cxxNameDouble & stoichiometry) +kinetics_formula(std::string kin_name, cxxNameDouble& stoichiometry) /* ---------------------------------------------------------------------- */ { /* @@ -2973,7 +2995,7 @@ kinetics_formula(std::string kin_name, cxxNameDouble & stoichiometry) } /* ---------------------------------------------------------------------- */ std::string Phreeqc:: -phase_formula(std::string phase_name, cxxNameDouble & stoichiometry) +phase_formula(std::string phase_name, cxxNameDouble& stoichiometry) /* ---------------------------------------------------------------------- */ { /* @@ -2996,7 +3018,7 @@ phase_formula(std::string phase_name, cxxNameDouble & stoichiometry) } /* ---------------------------------------------------------------------- */ std::string Phreeqc:: -species_formula(std::string phase_name, cxxNameDouble & stoichiometry) +species_formula(std::string phase_name, cxxNameDouble& stoichiometry) /* ---------------------------------------------------------------------- */ { /* @@ -3028,6 +3050,109 @@ species_formula(std::string phase_name, cxxNameDouble & stoichiometry) return (formula); } +/* ---------------------------------------------------------------------- */ +std::string Phreeqc:: +phase_equation(std::string phase_name, std::vector >& stoichiometry) +/* ---------------------------------------------------------------------- */ +{ + /* + * Returns equation + * Also returns arrays of species and stoichiometry in stoichiometry + */ + stoichiometry.clear(); + std::ostringstream eq, lhs, rhs; + int j = -1; + class phase* phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE); + bool rhs_started = false; + bool lhs_started = false; + if (phase_ptr != NULL) + { + std::vector::iterator it = phase_ptr->rxn.Get_tokens().begin(); + for (; it->name != NULL; it++) + { + if (!lhs_started) + { + std::pair item(phase_ptr->formula, it->coef); + stoichiometry.push_back(item); + } + else + { + std::pair item(it->name, it->coef); + stoichiometry.push_back(item); + } + if (it->coef < 0.0) + { + if (lhs_started) lhs << "+ "; + if (it->coef != -1.0) + { + lhs << -it->coef; + } + lhs << it->name << " "; + lhs_started = true; + } + else if (it->coef > 0.0) + { + if (rhs_started) rhs << "+ "; + if (it->coef != 1.0) + { + rhs << it->coef; + } + rhs << it->name << " "; + rhs_started = true; + } + } + } + eq << lhs.str() << "= " << rhs.str(); + return (eq.str()); +} + +/* ---------------------------------------------------------------------- */ +std::string Phreeqc:: +species_equation(std::string species_name, std::vector >& stoichiometry) +/* ---------------------------------------------------------------------- */ +{ + /* + * Returns equation + * Also returns arrays of species and stoichiometry in stoichiometry + */ + stoichiometry.clear(); + std::ostringstream eq, lhs, rhs;; + class species* s_ptr = s_search(species_name.c_str()); + bool rhs_started = false; + bool lhs_started = false; + if (s_ptr != NULL) + { + std::vector::iterator it = s_ptr->rxn.Get_tokens().begin(); + for ( ; it->name != NULL; it++) + { + std::pair item(it->name, it->coef); + stoichiometry.push_back(item); + if (it->coef > 0.0) + { + if (lhs_started) lhs << "+ "; + if (it->coef != 1.0) + { + lhs << it->coef; + } + lhs << it->name << " "; + lhs_started = true; + } + else if (it->coef < 0.0) + { + if (rhs_started) rhs << "+ "; + if (it->coef != -1.0) + { + rhs << -it->coef; + } + rhs << it->name << " "; + rhs_started = true; + } + } + } + eq << lhs.str() << "= " << rhs.str(); + return (eq.str()); +} + /* ---------------------------------------------------------------------- */ int Phreeqc:: system_total_elements(void) @@ -3186,13 +3311,13 @@ int Phreeqc:: system_total_aq(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { //if (s_x[i]->type != AQ) @@ -3213,13 +3338,13 @@ int Phreeqc:: system_total_ex(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { if (s_x[i]->type != EX) @@ -3241,13 +3366,13 @@ int Phreeqc:: system_total_surf(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { if (s_x[i]->type != SURF) @@ -3266,20 +3391,20 @@ int Phreeqc:: system_total_gas(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i; - /* - * find total in gas phase - */ +/* + * find total in gas phase + */ if (use.Get_gas_phase_ptr() == NULL) return (OK); - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { - class phase* phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), + class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); assert(phase_ptr); size_t count_sys = sys.size(); @@ -3296,24 +3421,24 @@ int Phreeqc:: system_total_equi(void) /* ---------------------------------------------------------------------- */ { - /* - * Equilibrium phases - */ +/* + * Equilibrium phases + */ if (use.Get_pp_assemblage_ptr() == NULL) return (OK); std::map comps = use.Get_pp_assemblage_ptr()->Get_pp_assemblage_comps(); std::map ::iterator it = comps.begin(); - for (; it != comps.end(); it++) + for ( ; it != comps.end(); it++) { - cxxPPassemblageComp* comp_ptr = &(it->second); - int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(phase_ptr->name); - sys[count_sys].moles = equi_phase(sys[count_sys].name); - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("equi"); + cxxPPassemblageComp *comp_ptr = &(it->second); + int l; + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = equi_phase(sys[count_sys].name); + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("equi"); } return (OK); } @@ -3322,21 +3447,21 @@ int Phreeqc:: system_total_kin(void) /* ---------------------------------------------------------------------- */ { - /* - * Equilibrium phases - */ +/* + * Equilibrium phases + */ if (use.Get_kinetics_ptr() == NULL) return (OK); std::vector comps = use.Get_kinetics_ptr()->Get_kinetics_comps(); - for (size_t i = 0; i < comps.size(); i++) + for (size_t i=0 ; i < comps.size(); i++) { - cxxKineticsComp* comp_ptr = &comps[i]; - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str()); - sys[count_sys].moles = comp_ptr->Get_m(); - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("kin"); + cxxKineticsComp *comp_ptr = &comps[i]; + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str()); + sys[count_sys].moles = comp_ptr->Get_m(); + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("kin"); } return (OK); } @@ -3345,24 +3470,24 @@ int Phreeqc:: system_total_ss(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ - /* - * Solid solutions - */ +/* + * Solid solutions + */ if (use.Get_ss_assemblage_ptr() == NULL) return (OK); - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); for (size_t k = 0; k < ss_ptrs.size(); k++) { - cxxSS* ss_ptr = ss_ptrs[k]; + cxxSS *ss_ptr = ss_ptrs[k]; for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]); + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); size_t count_sys = sys.size(); sys.resize(count_sys + 1); sys[count_sys].name = string_duplicate(phase_ptr->name); @@ -3375,19 +3500,19 @@ system_total_ss(void) } /* ---------------------------------------------------------------------- */ int Phreeqc:: -system_total_elt(const char* total_name) +system_total_elt(const char *total_name) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i, j, k; LDBLE molality, moles_excess, moles_surface, mass_water_surface; char name[MAX_LENGTH]; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { count_elts = 0; @@ -3452,7 +3577,7 @@ system_total_elt(const char* total_name) { if (x[k]->type != SURFACE_CB) continue; - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); + cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); i++; /* * Loop through all surface components, calculate each H2O surface (diffuse layer), @@ -3469,8 +3594,8 @@ system_total_elt(const char* total_name) moles_excess = mass_water_aq_x * molality * (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl + - mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - - 1)); + mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - + 1)); moles_surface = mass_water_surface * molality + moles_excess; /* * Accumulate elements in diffuse layer @@ -3498,9 +3623,9 @@ system_total_elt(const char* total_name) } } } - /* - * find total moles in mineral phases - */ +/* + * find total moles in mineral phases + */ if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL) { for (i = 0; i < count_unknowns; i++) @@ -3509,7 +3634,7 @@ system_total_elt(const char* total_name) continue; //std::map::iterator it; //it = pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name); - cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[i]->pp_assemblage_comp_ptr; + cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr; //if (it->second.Get_add_formula().size() > 0) if (comp_ptr->Get_add_formula().size() > 0) continue; @@ -3517,7 +3642,7 @@ system_total_elt(const char* total_name) paren_count = 0; int j; //class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE); - class phase* phase_ptr = x[i]->phase; + class phase * phase_ptr = x[i]->phase; add_elt_list(phase_ptr->next_elt, x[i]->moles); elt_list_combine(); for (j = 0; j < count_elts; j++) @@ -3535,26 +3660,26 @@ system_total_elt(const char* total_name) } } } - /* - * Solid solutions - */ +/* + * Solid solutions + */ if (use.Get_ss_assemblage_ptr() != NULL) { - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); for (size_t k = 0; k < ss_ptrs.size(); k++) { - cxxSS* ss_ptr = ss_ptrs[k]; + cxxSS *ss_ptr = ss_ptrs[k]; if (ss_ptr->Get_ss_in()) { for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]); + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); count_elts = 0; paren_count = 0; add_elt_list(phase_ptr->next_elt, - comp_ptr->Get_moles()); + comp_ptr->Get_moles()); elt_list_combine(); for (j = 0; j < count_elts; j++) { @@ -3574,15 +3699,15 @@ system_total_elt(const char* total_name) } } } - /* - * find total in gas phase - */ +/* + * find total in gas phase + */ if (use.Get_gas_phase_ptr() != NULL) { - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) { - class phase* phase_ptr = + class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[i].Get_phase_name().c_str(), &k, FALSE); assert(phase_ptr); if (phase_ptr->in == TRUE) @@ -3615,19 +3740,19 @@ system_total_elt(const char* total_name) /* ---------------------------------------------------------------------- */ int Phreeqc:: -system_total_elt_secondary(const char* total_name) +system_total_elt_secondary(const char *total_name) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i, j, k, l; LDBLE molality, moles_excess, moles_surface, mass_water_surface, sum, coef; char name[MAX_LENGTH]; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { count_elts = 0; @@ -3693,7 +3818,7 @@ system_total_elt_secondary(const char* total_name) { if (x[k]->type != SURFACE_CB) continue; - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); + cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); i++; /* * Loop through all surface components, calculate each H2O surface (diffuse layer), @@ -3744,9 +3869,9 @@ system_total_elt_secondary(const char* total_name) } } } - /* - * find total moles in mineral phases - */ +/* + * find total moles in mineral phases + */ if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL) { for (i = 0; i < count_unknowns; i++) @@ -3755,7 +3880,7 @@ system_total_elt_secondary(const char* total_name) continue; //std::map::iterator it; //it = pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name); - cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[i]->pp_assemblage_comp_ptr; + cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr; //if (it->second.Get_add_formula().size() > 0) if (comp_ptr->Get_add_formula().size() > 0) continue; @@ -3763,8 +3888,8 @@ system_total_elt_secondary(const char* total_name) paren_count = 0; int j; //class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE); - class phase* phase_ptr = x[i]->phase; - add_elt_list(phase_ptr->next_sys_total, x[i]->moles); + class phase * phase_ptr = x[i]->phase; + add_elt_list(phase_ptr->next_sys_total, x[i]->moles); elt_list_combine(); for (j = 0; j < count_elts; j++) { @@ -3782,26 +3907,26 @@ system_total_elt_secondary(const char* total_name) } } } - /* - * Solid solutions - */ +/* + * Solid solutions + */ if (use.Get_ss_assemblage_ptr() != NULL) { - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); for (size_t i = 0; i < ss_ptrs.size(); i++) { - cxxSS* ss_ptr = ss_ptrs[i]; + cxxSS *ss_ptr = ss_ptrs[i]; if (ss_ptr->Get_ss_in()) { for (size_t k = 0; k < ss_ptr->Get_ss_comps().size(); k++) { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[k]); + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]); int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); count_elts = 0; paren_count = 0; add_elt_list(phase_ptr->next_sys_total, - comp_ptr->Get_moles()); + comp_ptr->Get_moles()); elt_list_combine(); for (j = 0; j < count_elts; j++) { @@ -3821,15 +3946,15 @@ system_total_elt_secondary(const char* total_name) } } } - /* - * find total in gas phase - */ +/* + * find total in gas phase + */ if (use.Get_gas_phase_ptr() != NULL) { - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); - for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { - class phase* phase_ptr = + class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); assert(phase_ptr); if (phase_ptr->in == TRUE) @@ -3837,13 +3962,13 @@ system_total_elt_secondary(const char* total_name) count_elts = 0; paren_count = 0; add_elt_list(phase_ptr->next_sys_total, - phase_ptr->moles_x); + phase_ptr->moles_x); elt_list_combine(); /* * Look for element */ - for (size_t j1 = 0; j1 < (size_t)count_elts; j1++) + for (size_t j1 = 0; j1 < (size_t) count_elts; j1++) { if (strcmp(elt_list[j1].elt->name, total_name) == 0) { @@ -3867,7 +3992,7 @@ int Phreeqc:: solution_number(void) /* ---------------------------------------------------------------------- */ { - Phreeqc* PhreeqcPtr = this; + Phreeqc * PhreeqcPtr = this; int soln_no = -999; if (PhreeqcPtr->state == TRANSPORT) { @@ -3900,17 +4025,17 @@ solution_number(void) } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -solution_sum_secondary(const char* total_name) +solution_sum_secondary(const char *total_name) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i, j; LDBLE sum; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ sum = 0; for (i = 0; i < (int)this->s_x.size(); i++) { @@ -3944,13 +4069,13 @@ solution_sum_secondary(const char* total_name) /* ---------------------------------------------------------------------- */ int Phreeqc:: -system_species_compare(const void* ptr1, const void* ptr2) +system_species_compare(const void *ptr1, const void *ptr2) /* ---------------------------------------------------------------------- */ { - const class system_species* a, * b; + const class system_species *a, *b; - a = (const class system_species*)ptr1; - b = (const class system_species*)ptr2; + a = (const class system_species *) ptr1; + b = (const class system_species *) ptr2; if (a->moles < b->moles) return (1); if (a->moles > b->moles) @@ -3970,21 +4095,21 @@ system_species_compare_name(const void* ptr1, const void* ptr2) /* ---------------------------------------------------------------------- */ int Phreeqc:: -system_total_solids(cxxExchange * exchange_ptr, - cxxPPassemblage * pp_assemblage_ptr, - cxxGasPhase * gas_phase_ptr, - cxxSSassemblage * ss_assemblage_ptr, - cxxSurface * surface_ptr) - /* ---------------------------------------------------------------------- */ +system_total_solids(cxxExchange *exchange_ptr, + cxxPPassemblage *pp_assemblage_ptr, + cxxGasPhase *gas_phase_ptr, + cxxSSassemblage *ss_assemblage_ptr, + cxxSurface *surface_ptr) +/* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in solid phases - */ +/* + * Provides total moles in solid phases + */ count_elts = 0; paren_count = 0; - /* - * find total moles in exchanger - */ +/* + * find total moles in exchanger + */ if (exchange_ptr != NULL) { for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++) @@ -4001,17 +4126,17 @@ system_total_solids(cxxExchange * exchange_ptr, } if (ss_assemblage_ptr != NULL) { - std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); + std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); for (size_t i = 0; i < ss_ptrs.size(); i++) { - cxxSS* ss_ptr = ss_ptrs[i]; + cxxSS *ss_ptr = ss_ptrs[i]; for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[j]); + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); add_elt_list(phase_ptr->next_elt, - comp_ptr->Get_moles()); + comp_ptr->Get_moles()); } } } @@ -4020,7 +4145,7 @@ system_total_solids(cxxExchange * exchange_ptr, for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { int i; - class phase* phase_ptr = + class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); add_elt_list(phase_ptr->next_elt, gas_phase_ptr->Get_gas_comps()[j].Get_moles()); } @@ -4028,13 +4153,13 @@ system_total_solids(cxxExchange * exchange_ptr, if (pp_assemblage_ptr != NULL) { std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { int j; - class phase* phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE); + class phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE); add_elt_list(phase_ptr->next_elt, - it->second.Get_moles()); + it->second.Get_moles()); } } elt_list_combine(); @@ -4042,14 +4167,14 @@ system_total_solids(cxxExchange * exchange_ptr, } LDBLE Phreeqc:: -iso_value(const char* total_name) +iso_value(const char *total_name) { int j; char token[MAX_LENGTH]; char my_total_name[MAX_LENGTH]; Utilities::strcpy_safe(token, MAX_LENGTH, ""); Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace(" ", "_", my_total_name)); + while (replace(" ","_",my_total_name)); for (j = 0; j < (int)isotope_ratio.size(); j++) { if (isotope_ratio[j]->ratio == MISSING) @@ -4059,8 +4184,8 @@ iso_value(const char* total_name) return (isotope_ratio[j]->converted_ratio); } Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace("[", "", my_total_name)); - while (replace("]", "", my_total_name)); + while (replace("[","",my_total_name)); + while (replace("]","",my_total_name)); Utilities::strcat_safe(token, MAX_LENGTH, "R("); Utilities::strcat_safe(token, MAX_LENGTH, my_total_name); Utilities::strcat_safe(token, MAX_LENGTH, ")"); @@ -4075,16 +4200,16 @@ iso_value(const char* total_name) return -1000.; } -char* Phreeqc:: -iso_unit(const char* total_name) +char * Phreeqc:: +iso_unit(const char *total_name) { int j; char token[MAX_LENGTH], unit[MAX_LENGTH]; - class master_isotope* master_isotope_ptr; + class master_isotope *master_isotope_ptr; char my_total_name[MAX_LENGTH]; Utilities::strcpy_safe(token, MAX_LENGTH, ""); Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace(" ", "_", my_total_name)); + while (replace(" ","_",my_total_name)); Utilities::strcpy_safe(unit, MAX_LENGTH, "unknown"); for (j = 0; j < (int)isotope_ratio.size(); j++) { @@ -4100,8 +4225,8 @@ iso_unit(const char* total_name) return string_duplicate(unit); } Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace("[", "", my_total_name)); - while (replace("]", "", my_total_name)); + while (replace("[","",my_total_name)); + while (replace("]","",my_total_name)); Utilities::strcat_safe(token, MAX_LENGTH, "R("); Utilities::strcat_safe(token, MAX_LENGTH, my_total_name); Utilities::strcat_safe(token, MAX_LENGTH, ")"); @@ -4122,13 +4247,13 @@ iso_unit(const char* total_name) } int Phreeqc:: -basic_compile(const char* commands, void** lnbase, void** vbase, void** lpbase) +basic_compile(const char *commands, void **lnbase, void **vbase, void **lpbase) { return this->basic_interpreter->basic_compile(commands, lnbase, vbase, lpbase); } int Phreeqc:: -basic_run(char* commands, void* lnbase, void* vbase, void* lpbase) +basic_run(char *commands, void *lnbase, void *vbase, void *lpbase) { return this->basic_interpreter->basic_run(commands, lnbase, vbase, lpbase); } @@ -4145,7 +4270,7 @@ basic_free(void) #include "BasicCallback.h" double Phreeqc:: -basic_callback(double x1, double x2, const char* str) +basic_callback(double x1, double x2, const char * str) { if (this->basicCallback) { @@ -4158,10 +4283,10 @@ basic_callback(double x1, double x2, const char* str) #ifdef IPHREEQC_NO_FORTRAN_MODULE double Phreeqc:: -basic_callback(double x1, double x2, char* str) +basic_callback(double x1, double x2, const char * str) #else double Phreeqc:: -basic_callback(double x1, double x2, const char* str) +basic_callback(double x1, double x2, const char * str) #endif { double local_x1 = x1; @@ -4169,35 +4294,35 @@ basic_callback(double x1, double x2, const char* str) if (basic_callback_ptr != NULL) { - return (*basic_callback_ptr) (x1, x2, (const char*)str, basic_callback_cookie); + return (*basic_callback_ptr) (x1, x2, str, basic_callback_cookie); } if (basic_fortran_callback_ptr != NULL) { #ifdef IPHREEQC_NO_FORTRAN_MODULE - return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int)strlen(str)); + return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str)); #else - return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int)strlen(str)); + return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str)); #endif } return 0; } -void -Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1) +void +Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char *str, void *cookie), void *cookie1) { this->basic_callback_ptr = fcn; this->basic_callback_cookie = cookie1; } #ifdef IPHREEQC_NO_FORTRAN_MODULE -void -Phreeqc::register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l)) +void +Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, size_t l)) { this->basic_fortran_callback_ptr = fcn; } #else -void -Phreeqc::register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l)) +void +Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, int l)) { this->basic_fortran_callback_ptr = fcn; } diff --git a/src/phreeqcpp/class_main.cpp b/src/phreeqcpp/class_main.cpp index 03fb3e40..79e6475f 100644 --- a/src/phreeqcpp/class_main.cpp +++ b/src/phreeqcpp/class_main.cpp @@ -1,6 +1,8 @@ +#ifndef NPP #ifdef DOS #include #endif +#endif #include "Phreeqc.h" #include "NameDouble.h" @@ -122,12 +124,18 @@ main_method(int argc, char *argv[]) { return errors; } +#ifdef NPP +#ifdef DOS + write_banner(); +#endif +#else #ifndef NO_UTF8_ENCODING #ifdef DOS SetConsoleOutputCP(CP_UTF8); #endif write_banner(); #endif +#endif /* * Initialize arrays @@ -214,11 +222,17 @@ main_method(int argc, char *argv[]) { return errors; } +#ifdef NPP +#ifdef DOS + write_banner(); +#endif +#else #ifndef NO_UTF8_ENCODING #ifdef DOS SetConsoleOutputCP(CP_UTF8); #endif write_banner(); +#endif #endif /* @@ -281,6 +295,64 @@ main_method(int argc, char *argv[]) return 0; } #endif //TEST_COPY +#ifdef NPP +/* ---------------------------------------------------------------------- */ +int Phreeqc:: +write_banner(void) +/* ---------------------------------------------------------------------- */ +{ +#ifdef TESTING + return OK; +#endif +#ifndef NO_UTF8_ENCODING + char buffer[80]; + int len, indent; + screen_msg( + " ÛßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßÛ\n"); + screen_msg( + " º º\n"); + + /* version */ +#ifdef NPP + len = sprintf(buffer, "* PHREEQC-%s *", "3.8.0"); +#else + len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@"); +#endif + indent = (49 - len) / 2; + screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer, + 49 - indent - len, ' ')); + + screen_msg( + " º º\n"); + screen_msg( + " º A hydrogeochemical transport model º\n"); + screen_msg( + " º º\n"); + screen_msg( + " º by º\n"); + screen_msg( + " º D.L. Parkhurst and C.A.J. Appelo º\n"); + screen_msg( + " º º\n"); + + + /* date */ +#ifdef NPP + len = sprintf(buffer, "%s", "August 27, 2024, with bug-fixes and new items"); +#else + len = sprintf(buffer, "%s", "@VER_DATE@"); +#endif + indent = (49 - len) / 2; + screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer, + 49 - indent - len, ' ')); + + screen_msg( + " ÛÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ\n\n"); + +#endif + return 0; +} +#else /* ---------------------------------------------------------------------- */ int Phreeqc:: write_banner(void) @@ -298,11 +370,7 @@ write_banner(void) " â•‘ â•‘\n"); /* version */ -#ifdef NPP - len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.7.1"); -#else len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@"); -#endif indent = (44 - len) / 2; screen_msg(sformatf("%14câ•‘%*c%s%*câ•‘\n", ' ', indent, ' ', buffer, 44 - indent - len, ' ')); @@ -322,11 +390,7 @@ write_banner(void) /* date */ -#ifdef NPP - len = snprintf(buffer, sizeof(buffer), "%s", "March 20, 2023"); -#else len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@"); -#endif indent = (44 - len) / 2; screen_msg(sformatf("%14câ•‘%*c%s%*câ•‘\n", ' ', indent, ' ', buffer, 44 - indent - len, ' ')); @@ -336,6 +400,7 @@ write_banner(void) #endif return 0; } +#endif /* ---------------------------------------------------------------------- */ int Phreeqc:: @@ -507,7 +572,7 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie, output_msg(sformatf(" Input file: %s\n", in_file.c_str())); output_msg(sformatf(" Output file: %s\n", out_file.c_str())); #ifdef NPP - output_msg(sformatf("Using PHREEQC: version 3.7.3, compiled March 20, 2023\n")); + output_msg(sformatf("Using PHREEQC: version 3.8.2, compiled August 27, 2024, with bug-fixes and new items\n")); #endif output_msg(sformatf("Database file: %s\n\n", token.c_str())); #ifdef NPP @@ -516,7 +581,7 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie, /* * local cleanup */ - + line = (char *) free_check_null(line); line_save = (char *) free_check_null(line_save); diff --git a/src/phreeqcpp/common/Utils.cxx b/src/phreeqcpp/common/Utils.cxx index 6738fa9d..b2585a56 100644 --- a/src/phreeqcpp/common/Utils.cxx +++ b/src/phreeqcpp/common/Utils.cxx @@ -199,13 +199,17 @@ strcpy_safe(char* dest, size_t max, const char* src) { if (dest == nullptr || src == nullptr) { +#if !defined(R_SO) std::cerr << "nullptr in Utilities::strcpy_safe." << std::endl; +#endif throw; } lsrc = strlen(src); if (lsrc + 1 > max) { +#if !defined(R_SO) std::cerr << "Buffer overrun in Utilities::strcpy_safe." << std::endl; +#endif throw; } memcpy(dest, src, (lsrc + 1) * sizeof(char)); @@ -224,14 +228,18 @@ strcat_safe(char* dest, size_t max, const char* src) { if (dest == nullptr || src == nullptr) { +#if !defined(R_SO) std::cerr << "nullptr in Utilities::strcat_safe." << std::endl; +#endif throw; } lsrc = strlen(src); ldest = strlen(dest); if (ldest + lsrc + 1 > max) { +#if !defined(R_SO) std::cerr << "Buffer overrun in Utilities::strcat_safe." << std::endl; +#endif throw; } memcpy(&dest[ldest], src, (lsrc + 1) * sizeof(char)); diff --git a/src/phreeqcpp/gases.cpp b/src/phreeqcpp/gases.cpp index 9f71089f..bfcc64d7 100644 --- a/src/phreeqcpp/gases.cpp +++ b/src/phreeqcpp/gases.cpp @@ -606,11 +606,10 @@ calc_PR(void) { phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) * log((rz + 2.41421356 * B) / (rz - 0.41421356 * B)); - //phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi)); phi = (phi > 4.44 ? 4.44 : (phi < -4.6 ? -4.6 : phi)); } else - phi = -3.0; // fugacity coefficient = 0.05 + phi = -4.6; // fugacity coefficient = 0.01 phase_ptr->pr_phi = exp(phi); phase_ptr->pr_si_f = phi / LOG_10; // pr_si_f updated // **** diff --git a/src/phreeqcpp/global_structures.h b/src/phreeqcpp/global_structures.h index c4672cfe..9eba4493 100644 --- a/src/phreeqcpp/global_structures.h +++ b/src/phreeqcpp/global_structures.h @@ -14,7 +14,7 @@ # define NAN nan("1") # endif #endif -#define MISSING -9999.999 +#define MISSING -9999.999 #include "NA.h" /* NA = not available */ #define F_C_MOL 96493.5 /* C/mol or joule/volt-eq */ @@ -210,6 +210,20 @@ struct Change_Surf /*---------------------------------------------------------------------- * CReaction *---------------------------------------------------------------------- */ +class rxn_token +{ +public: + ~rxn_token() {}; + rxn_token() + { + s = NULL; + coef = 0.0; + name = NULL; + } + class species* s; + LDBLE coef; + const char* name; +}; class CReaction { public: @@ -229,20 +243,6 @@ public: double dz[3]; std::vector token; }; -class rxn_token -{ -public: - ~rxn_token() {}; - rxn_token() - { - s = NULL; - coef = 0.0; - name = NULL; - } - class species* s; - LDBLE coef; - const char* name; -}; class save { public: @@ -322,6 +322,86 @@ public: /*---------------------------------------------------------------------- * Inverse *---------------------------------------------------------------------- */ +class inv_elts +{ +public: + ~inv_elts() {}; + inv_elts() + { + name = NULL; + master = NULL; + row = 0; + //uncertainties.clear(); + } + const char* name; + class master* master; + size_t row; + std::vector uncertainties; +}; +class isotope +{ +public: + ~isotope() {}; + isotope() + { + isotope_number = 0; + elt_name = NULL; + isotope_name = NULL; + total = 0; + ratio = 0; + ratio_uncertainty = 0; + x_ratio_uncertainty = 0; + master = NULL; + primary = NULL; + coef = 0; /* coefficient of element in phase */ + } + LDBLE isotope_number; + const char* elt_name; + const char* isotope_name; + LDBLE total; + LDBLE ratio; + LDBLE ratio_uncertainty; + LDBLE x_ratio_uncertainty; + class master* master; + class master* primary; + LDBLE coef; +}; +class inv_isotope +{ +public: + ~inv_isotope() {}; + inv_isotope() + { + isotope_name = NULL; + isotope_number = 0; + elt_name = NULL; + //uncertainties.clear(); + } + const char* isotope_name; + LDBLE isotope_number; + const char* elt_name; + std::vector uncertainties; +}; +class inv_phases +{ +public: + ~inv_phases() {}; + inv_phases() + { + name = NULL; + phase = NULL; + column = 0; + constraint = EITHER; + force = FALSE; + //isotopes.clear(); + } + const char* name; + class phase* phase; + int column; + int constraint; + int force; + std::vector isotopes; +}; class inverse { public: @@ -386,58 +466,6 @@ public: const char* netpath; const char* pat; }; -class inv_elts -{ -public: - ~inv_elts() {}; - inv_elts() - { - name = NULL; - master = NULL; - row = 0; - //uncertainties.clear(); - } - const char* name; - class master* master; - size_t row; - std::vector uncertainties; -}; -class inv_isotope -{ -public: - ~inv_isotope() {}; - inv_isotope() - { - isotope_name = NULL; - isotope_number = 0; - elt_name = NULL; - //uncertainties.clear(); - } - const char* isotope_name; - LDBLE isotope_number; - const char* elt_name; - std::vector uncertainties; -}; -class inv_phases -{ -public: - ~inv_phases() {}; - inv_phases() - { - name = NULL; - phase = NULL; - column = 0; - constraint = EITHER; - force = FALSE; - //isotopes.clear(); - } - const char* name; - class phase* phase; - int column; - int constraint; - int force; - std::vector isotopes; -}; /*---------------------------------------------------------------------- * Jacobian and Mass balance lists *---------------------------------------------------------------------- */ @@ -538,34 +566,6 @@ public: LDBLE* target; LDBLE coef; }; -class isotope -{ -public: - ~isotope() {}; - isotope() - { - isotope_number = 0; - elt_name = NULL; - isotope_name = NULL; - total = 0; - ratio = 0; - ratio_uncertainty = 0; - x_ratio_uncertainty = 0; - master = NULL; - primary = NULL; - coef = 0; /* coefficient of element in phase */ - } - LDBLE isotope_number; - const char* elt_name; - const char* isotope_name; - LDBLE total; - LDBLE ratio; - LDBLE ratio_uncertainty; - LDBLE x_ratio_uncertainty; - class master* master; - class master* primary; - LDBLE coef; -}; class iso { public: @@ -712,17 +712,18 @@ public: secondary = NULL; gfw = 0; // gram formula wt of species z = 0; // charge of species - // tracer diffusion coefficient in water at 25oC, m2/s - dw = 0; - // correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15) - dw_t = 0; - // parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5)) + dw = 0; // tracer diffusion coefficient in water at 25oC, m2/s + dw_t = 0; // correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15) + // parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5) / (1 + mu^dw_a3)) + // with DHO: ka = DH_B * dw_a * (1 + DD(V_apparent)^dw_a2 * sqrt_mu, dw_a3 is a switch, see calc_SC in PBasic dw_a = 0; dw_a2 = 0; - dw_a_visc = 0; // viscosity correction of SC + dw_a3 = 0; + dw_a_visc = 0; // exponent in viscosity correction of SC + dw_a_v_dif = 0; // exponent in viscosity correction of D, the diffusion coefficient of the species dw_t_SC = 0; // contribution to SC, for calc'ng transport number with BASIC dw_t_visc = 0; // contribution to viscosity - dw_corr = 0; // dw corrected for TK and mu + dw_corr = 0; // dw corrected for mu and TK erm_ddl = 0; // enrichment factor in DDL equiv = 0; // equivalents in exchange species alk = 0; // alkalinity of species, used for cec in exchange @@ -781,7 +782,9 @@ public: LDBLE dw_t; LDBLE dw_a; LDBLE dw_a2; + LDBLE dw_a3; LDBLE dw_a_visc; + LDBLE dw_a_v_dif; LDBLE dw_t_SC; LDBLE dw_t_visc; LDBLE dw_corr; @@ -1104,20 +1107,6 @@ public: /*---------------------------------------------------------------------- * Reaction work space *---------------------------------------------------------------------- */ -class reaction_temp -{ -public: - ~reaction_temp() {}; - reaction_temp() - { - for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0; - for (size_t i = 0; i < 3; i++) dz[i] = 0; - //token.clear(); - } - LDBLE logk[MAX_LOG_K_INDICES]; - LDBLE dz[3]; - std::vector token; -}; class rxn_token_temp { public: @@ -1136,6 +1125,20 @@ public: class unknown* unknown; LDBLE coef; }; +class reaction_temp +{ +public: + ~reaction_temp() {}; + reaction_temp() + { + for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0; + for (size_t i = 0; i < 3; i++) dz[i] = 0; + //token.clear(); + } + LDBLE logk[MAX_LOG_K_INDICES]; + LDBLE dz[3]; + std::vector token; +}; class unknown_list { public: @@ -1487,6 +1490,8 @@ public: Dwt = 0; // temperature factor for Dw dw_t = 0; + // viscosity factor for Dw + dw_a_v_dif = 0; // enrichment factor in ddl erm_ddl = 0; } @@ -1500,6 +1505,7 @@ public: LDBLE z; LDBLE Dwt; LDBLE dw_t; + LDBLE dw_a_v_dif; LDBLE erm_ddl; }; @@ -1515,7 +1521,9 @@ public: count_exch_spec = 0; // total moles of X-, max X- in transport step in sol_D[1], tk exch_total = 0, x_max = 0, tk_x = 0; - // (tk_x * viscos_0_25) / (298 * viscos) + // (tk_x * viscos_0_25) / (298 * viscos_0) + viscos_f0 = 0; + // (viscos_0) / (298 * viscos) viscos_f = 0; spec = NULL; spec_size = 0; @@ -1523,7 +1531,7 @@ public: int count_spec; int count_exch_spec; LDBLE exch_total, x_max, tk_x; - LDBLE viscos_f; + LDBLE viscos_f0, viscos_f; class spec* spec; int spec_size; }; diff --git a/src/phreeqcpp/integrate.cpp b/src/phreeqcpp/integrate.cpp index 8f20cd27..200909d2 100644 --- a/src/phreeqcpp/integrate.cpp +++ b/src/phreeqcpp/integrate.cpp @@ -733,58 +733,78 @@ calc_all_donnan(void) { bool converge; int cd_m; - LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq, ratio_aq_tot, co_ion; - LDBLE new_g2, f_psi2, surf_chrg_eq2, psi_avg2, dif, var1; + LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq, ratio_surf_aq, co_ion; + LDBLE new_g2, f_psi2, surf_chrg_eq2, psi_avg2, dif, var1, viscos; + cxxSurface *surf_ptr = use.Get_surface_ptr(); - if (use.Get_surface_ptr() == NULL) + if (surf_ptr == NULL) return (OK); f_sinh = sqrt(8000.0 * eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) * tk_x * mu_x); - bool only_count = use.Get_surface_ptr()->Get_only_counter_ions(); - bool correct_GC = use.Get_surface_ptr()->Get_correct_GC(); + bool only_count = surf_ptr->Get_only_counter_ions(); + bool correct_D = surf_ptr->Get_correct_D(); /* calculate g for each surface... */ - if (!calculating_deriv || use.Get_surface_ptr()->Get_debye_lengths() || - correct_GC) // DL_pitz && correct_GC + if (!calculating_deriv || surf_ptr->Get_debye_lengths() || + correct_D) // DL_pitz && correct_D initial_surface_water(); - LDBLE nDbl = 1; - if (correct_GC) + // z1, z2, fr_cat2 are the counter-ions, z_1, z_2, fr_ani2 are for co-ions. + LDBLE nDbl = 1, db_lim = 2, f_free, fr_cat2, fr_ani2; + LDBLE z1, z2, z_1, z_2; + z1 = z2 = z_1 = z_2 = f_free = fr_cat2 = fr_ani2 = 0; + /* + * sum eq of each charge number in solution... + */ + std::map::iterator it; + for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) { - if ((nDbl = use.Get_surface_ptr()->Get_debye_lengths()) == 0) + it->second = 0.0; + } + charge_group_map.clear(); + for (int i = 0; i < (int)this->s_x.size(); i++) + { + if (s_x[i]->type > HPLUS) + continue; + charge_group_map[s_x[i]->z] += s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl; + } + for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) + { + if (it->first < -1.5) { z_2 += it->second; continue; } + else if (it->first < 0) { z_1 += it->second; continue; } + else if (it->first < 1.5) { z1 += it->second; continue; } + else { z2 += it->second; continue; } + } + if (correct_D) + { + if ((nDbl = surf_ptr->Get_debye_lengths()) == 0) { LDBLE debye_length = f_sinh / (F_C_MOL * mu_x * 4e3); - nDbl = use.Get_surface_ptr()->Get_thickness() / debye_length; - //use.Get_surface_ptr()->Set_debye_lengths(nDbl); + nDbl = surf_ptr->Get_thickness() / debye_length; + } + fr_ani2 = z_2 / (z_1 + z_2); + fr_cat2 = z2 / (z1 + z2); + db_lim = 2 - 0.5 * (fr_cat2 + fr_ani2); + if (nDbl > db_lim) + { + f_free = 1 - db_lim / nDbl; + if (f_free < 0) f_free = 0; } } converge = TRUE; + viscos = 0; for (int j = 0; j < count_unknowns; j++) { if (x[j]->type != SURFACE_CB) continue; - cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + cxxSurfaceCharge *charge_ptr = surf_ptr->Find_charge(x[j]->surface_charge); if (debug_diffuse_layer == TRUE) output_msg(sformatf("Calc_all_g, X[%d]\n", j)); - /* - * sum eq of each charge number in solution... - */ - std::map::iterator it; - for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) - { - it->second = 0.0; - } - charge_group_map.clear(); - for (int i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type > HPLUS) - continue; - charge_group_map[s_x[i]->z] += s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl; - } + /* find surface charge from potential... */ A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams(); - if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) + if (surf_ptr->Get_type() == cxxSurface::CD_MUSIC) { f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10; /* -FPsi/RT */ f_psi = f_psi / 2; @@ -797,7 +817,7 @@ calc_all_donnan(void) } surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL; LDBLE lim_seq = 5e3; - if (correct_GC) lim_seq = 5e1; + if (correct_D) lim_seq = 5e3; if (fabs(surf_chrg_eq) > lim_seq) { surf_chrg_eq = (surf_chrg_eq < 0 ? -lim_seq : lim_seq); @@ -816,23 +836,24 @@ calc_all_donnan(void) std::vector zcorr(charge_group_map.size()); std::vector zcorr2(charge_group_map.size()); //LDBLE fD = 0; - psi_avg = calc_psi_avg(charge_ptr, surf_chrg_eq, nDbl, zcorr); - psi_avg2 = calc_psi_avg(charge_ptr, surf_chrg_eq2, nDbl, zcorr2); + psi_avg = calc_psi_avg(charge_ptr, surf_chrg_eq, nDbl, f_free, zcorr); + psi_avg2 = calc_psi_avg(charge_ptr, surf_chrg_eq2, nDbl, f_free, zcorr2); /*output_msg(sformatf( "psi's %e %e %e\n", f_psi, psi_avg, surf_chrg_eq)); */ /* fill in g's */ ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x; - ratio_aq_tot = charge_ptr->Get_mass_water() / mass_water_bulk_x; - + ratio_surf_aq = charge_ptr->Get_mass_water() / mass_water_surfaces_x; + //ratio_surf_aq = charge_ptr->Get_mass_water() / mass_water_bulk_x; + if (correct_D) + ratio_aq *= (1 - f_free); int z_iter = 0; for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) { LDBLE z = it->first, z1 = z; co_ion = surf_chrg_eq * z; - if (correct_GC) + if (correct_D) z1 = zcorr[z_iter]; - //z1 *= cgc[0] * pow(z_factor, abs(z)); if (!ratio_aq) { @@ -878,18 +899,18 @@ calc_all_donnan(void) /* save Boltzmann factor * water fraction for MCD calc's in transport */ if (converge) { - if (only_count) - { - if (co_ion > 0) // co-ions are not in the DL + if (only_count && co_ion > 0) // co-ions are not in the DL charge_ptr->Get_z_gMCD_map()[z] = 0; - else // assume that counter-ions have the free water conc for diffusion - charge_ptr->Get_z_gMCD_map()[z] = ratio_aq_tot; - } else - charge_ptr->Get_z_gMCD_map()[z] = (new_g / ratio_aq + 1) * ratio_aq_tot; + { + charge_ptr->Get_z_gMCD_map()[z] = (exp(cd_m * z1 * psi_avg) * (1 - f_free) + f_free) * + ratio_surf_aq;// * s_x[]->moles == mol_DL in charge_ptr + } } z_iter++; } + + charge_ptr->Set_f_free(f_free); if (debug_diffuse_layer == TRUE) { std::string name = x[j]->master[0]->elt->name; @@ -920,8 +941,9 @@ calc_init_donnan(void) /* ---------------------------------------------------------------------- */ { LDBLE f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq; + cxxSurface *surf_ptr = use.Get_surface_ptr(); - if (use.Get_surface_ptr() == NULL) + if (surf_ptr == NULL) return (OK); f_sinh = //sqrt(8000.0 * EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) * @@ -963,12 +985,12 @@ calc_init_donnan(void) { if (x[j]->type != SURFACE_CB) continue; - cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + cxxSurfaceCharge *charge_ptr = surf_ptr->Find_charge(x[j]->surface_charge); charge_ptr->Get_g_map().clear(); /* find surface charge from potential... */ A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams(); - if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) + if (surf_ptr->Get_type() == cxxSurface::CD_MUSIC) { f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10; /* -FPsi/RT */ f_psi = f_psi / 2; @@ -978,7 +1000,7 @@ calc_init_donnan(void) surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL; /* find psi_avg that matches surface charge... */ - psi_avg = calc_psi_avg(charge_ptr, 0 * surf_chrg_eq, 0, zcorr); + psi_avg = calc_psi_avg(charge_ptr, 0 * surf_chrg_eq, 0, 0, zcorr); /* fill in g's */ ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x; @@ -991,7 +1013,7 @@ calc_init_donnan(void) charge_ptr->Get_g_map()[z].Set_g(ratio_aq * (exp(-z * psi_avg) - 1)); - if (use.Get_surface_ptr()->Get_only_counter_ions() + if (surf_ptr->Get_only_counter_ions() && ((surf_chrg_eq < 0 && z < 0) || (surf_chrg_eq > 0 && z > 0))) charge_ptr->Get_g_map()[z].Set_g(-ratio_aq); @@ -1038,45 +1060,84 @@ calc_init_donnan(void) } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector &zcorr) +calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector &zcorr) /* ---------------------------------------------------------------------- */ { /* * calculate the average (F * Psi / RT) that lets the DL charge counter the surface charge */ - LDBLE fd, fd1, p, /*psi_DL, */p_psi = R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ, temp, ratio_aq, z, z1, z1_c, eq, co_ion, sum_counter, sum_co; - + LDBLE fd, fd1, p, /*psi_DL, */p_psi = R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ, temp, ratio_aq, z, Z1, Z1_c, eq, co_ion, sum_counter, sum_co; + LDBLE z1, z2, z_1, z_2; ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x; p = 0; if (surf_chrg_eq == 0 || ratio_aq == 0) return (0.0); else if (surf_chrg_eq < 0) - p = -0.5 * log(-surf_chrg_eq * ratio_aq / mu_x + 1); + p = -0.5 * log(-surf_chrg_eq * ratio_aq * (1 - f_free) / mu_x + 1); else if (surf_chrg_eq > 0) - p = 0.5 * log(surf_chrg_eq * ratio_aq / mu_x + 1); + p = 0.5 * log(surf_chrg_eq * ratio_aq * (1 - f_free) / mu_x + 1); /* * Optimize p in SS{s_x[i]->moles * z_i * g(p)} = -surf_chrg_eq - * g(p) = exp(-p * z_i) * ratio_aq + * g(p) = exp(-p * z_i) * ratio_aq * (1 - f_free) * Elsewhere in PHREEQC, g is the excess, after subtraction of conc's for p = 0: * g(p) = (exp(-p *z_i) - 1) * ratio_aq - * with correct_GC true: - * correct ions to better match the integrated concentrations: - z == 1? z *= 0.285 cgc[6] - z == 2? z *= 0.372 cgc[7] - z == -1? z *= cgc[0] * (mu_x**( cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * I ** cgc[4]) - z == -2? z *= cgc[0] * (mu_x**(cgc[5] * cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * I ** cgc[4]) + * with correct_D true and f_free > 0: + c_edl = c_free * (f_free + (1 - f_free) * exp(-p * z_i)) + * with correct_D true and f_free == 0: + * correct ions to better match the integrated PB concentrations: + Gamma = abs(surf_chrg_eq / A_surf / 1e-6) + a = cgc[1] * nDbl**cgc[2] + b = Gamma**cgc[3] / abs(log10(I)) + counter_ions... + z == 1? z1 = cgc[0] * I**(a * b) + z == 2? z2 = 2 * cgc[4] * I**(cgc[5] * a * b) + co_ions... + c = cgc[7] * nDbl**cgc[8] * Gamma**cgc[9] + z == -1? z_1 = -cgc[6] * I**(c) + z == -2? z_2 = -2 * cgc[10] * I**(c * cgc[11]) + c_edl = c_free * exp(-p * z_i) */ - cxxSurface *surf_p = use.Get_surface_ptr(); - bool correct_GC = surf_p->Get_correct_GC(), local_correct_GC = correct_GC; - bool only_count = surf_p->Get_only_counter_ions(); - LDBLE Gamma = fabs(surf_chrg_eq) / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / 1e-6, - cgc[10] = { 0.36, 0.1721, 0.798, 0.287, 0.1457, 1.2, 0.285, 0.372 }; - - if (!surf_p->Donnan_factors.empty()) - std::copy(surf_p->Donnan_factors.begin(), surf_p->Donnan_factors.end(), cgc); - - cgc[1] *= pow(nDbl, cgc[2]) * pow(Gamma, cgc[3]) * pow(mu_x, cgc[4]); + cxxSurface *surf_ptr = use.Get_surface_ptr(); + bool correct_D = surf_ptr->Get_correct_D(), local_correct_D = correct_D; + bool only_count = surf_ptr->Get_only_counter_ions(); + LDBLE Gamma, cgc[12] = { 0.3805, -0.0106, 1.96, 0.812, + 0.395, 2.13, + 0.380, 0.0408, 0.799, 0.594, + 0.373, 1.181 }; + if (correct_D) + { + if (f_free) + { + z1 = z2 = z_1 = z_2 = 1; + } + else + { + if (!surf_ptr->Donnan_factors.empty()) + { + std::copy(surf_ptr->Donnan_factors.begin(), surf_ptr->Donnan_factors.end(), cgc); + z1 = cgc[0]; + z2 = cgc[1]; + z_1 = cgc[2]; + z_2 = cgc[3]; + } + else + { + Gamma = fabs(surf_chrg_eq) / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / 1e-6; + LDBLE a = cgc[1] * pow(nDbl, cgc[2]), + b = pow(Gamma, cgc[3]) / abs(log10(mu_x)); + // counter_ions... + z1 = cgc[0] * pow(mu_x, (a * b)); + z2 = cgc[4] * pow(mu_x, (cgc[5] * a * b)); + if (z1 > 1) z1 = 1; + if (z2 > 1) z2 = 1; + // co_ions... + LDBLE c = cgc[7] * pow(nDbl, cgc[8]) * pow(Gamma, cgc[9]); + z_1 = cgc[6] * pow(mu_x, c); + z_2 = cgc[10] * pow(mu_x, (c * cgc[11])); + } + } + } int l_iter = 0, z_iter; sum_co = sum_counter = 0; @@ -1085,16 +1146,16 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std:: fd = surf_chrg_eq; fd1 = 0.0; z_iter = 0; - if (l_iter == 1 && local_correct_GC && fabs(sum_counter) < fabs(sum_co)) + if (l_iter == 1 && local_correct_D && fabs(sum_counter) < fabs(sum_co)) { - local_correct_GC = false; + local_correct_D = false; l_iter = 0; } std::map::iterator it; for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) { z = it->first; - z1 = z; + Z1 = z; if (l_iter == 0) zcorr[z_iter] = z; co_ion = surf_chrg_eq * z; if (!z || (only_count && co_ion > 0)) @@ -1102,30 +1163,30 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std:: z_iter++; continue; } - if (nDbl && local_correct_GC) + if (nDbl && local_correct_D) { /*psi_DL = fabs(p * p_psi);*/ if (co_ion < 0) {//counter-ion - if (fabs(z) > 1) temp = cgc[7]; - else temp = cgc[6]; + if (fabs(z) > 1.5) temp = z2; + else temp = z1; sum_counter += z * temp; } else {// co-ion - if (fabs(z) > 1) temp = cgc[0] * pow(mu_x, cgc[1] * cgc[5]); - else temp = cgc[0] * pow(mu_x, cgc[1]); + if (fabs(z) > 1.5) temp = z_2; + else temp = z_1; sum_co += z * temp; } zcorr[z_iter] = z * temp; } - z1 = zcorr[z_iter]; + Z1 = zcorr[z_iter]; eq = it->second; - temp = exp(-z1 * p) * ratio_aq; + temp = exp(-Z1 * p) * ratio_aq * (1 - f_free); fd += eq * temp; - fd1 -= z1 * eq * temp; - if (z == 1) z1_c = z1; + fd1 -= Z1 * eq * temp; + if (z == 1) Z1_c = Z1; z_iter++; } fd /= -fd1; @@ -1152,7 +1213,7 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std:: if (debug_diffuse_layer == TRUE) output_msg(sformatf( "iter in calc_psi_avg = %d. g(+1) = %8f, surface charge = %12.4e, psi_DL = %12.3e V.\n", - l_iter, (double)(exp(-p) - 1), (double)surf_chrg_eq, (double)(p * z1_c * p_psi))); + l_iter, (double)(exp(-p) - 1), (double)surf_chrg_eq, (double)(p * Z1_c * p_psi))); return (p); } diff --git a/src/phreeqcpp/kinetics.cpp b/src/phreeqcpp/kinetics.cpp index 0472265c..d1158e2f 100644 --- a/src/phreeqcpp/kinetics.cpp +++ b/src/phreeqcpp/kinetics.cpp @@ -1579,7 +1579,10 @@ set_and_run(int i, int use_mix, int use_kinetics, int nsaver, converge = model(); } sum_species(); - viscosity(); + viscos = viscosity(NULL); + use.Get_solution_ptr()->Set_viscosity(viscos); + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) + use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr())); return (converge); } diff --git a/src/phreeqcpp/mainsubs.cpp b/src/phreeqcpp/mainsubs.cpp index fccfdf23..eff1f2bc 100644 --- a/src/phreeqcpp/mainsubs.cpp +++ b/src/phreeqcpp/mainsubs.cpp @@ -342,106 +342,6 @@ set_use(void) return (OK); } -int Phreeqc::initial_solutions_poet(int sol_id) -/* ---------------------------------------------------------------------- */ -{ - /* - * Go through list of solutions, make initial solution calculations - * for any marked "new". - */ - int converge, converge1; - int last, n_user, print1; - char token[2 * MAX_LENGTH]; - - // state = INITIAL_SOLUTION; - set_use(); - print1 = TRUE; - dl_type_x = cxxSurface::NO_DL; - // std::map::iterator it = Rxn_solution_map.begin(); - // for ( ; it != Rxn_solution_map.end(); it++) - //{ - // for (size_t nn = 0; nn < Rxn_new_solution.size(); nn++) - cxxSolution &solution_ref = Rxn_solution_map.find(sol_id)->second; - initial_solution_isotopes = FALSE; - // if (solution_ref.Get_new_def()) { - use.Set_solution_ptr(&solution_ref); - LDBLE d0 = solution_ref.Get_density(); - // LDBLE d1 = 0; - bool diag = (diagonal_scale == TRUE) ? true : false; - int count_iterations = 0; - // std::string input_units = solution_ref.Get_initial_data()->Get_units(); - // cxxISolution *initial_data_ptr = solution_ref.Get_initial_data(); - density_iterations = 0; - // for (;;) { - prep(); - k_temp(solution_ref.Get_tc(), solution_ref.Get_patm()); - set(TRUE); - always_full_pitzer = FALSE; - - diagonal_scale = TRUE; - converge = model(); - if (converge == ERROR /*&& diagonal_scale == FALSE*/) { - diagonal_scale = TRUE; - always_full_pitzer = TRUE; - set(TRUE); - converge = model(); - } - // density_iterations++; - // if (solution_ref.Get_initial_data()->Get_calc_density()) { - // solution_ref.Set_density(calc_dens()); - // if (!equal(d0, solution_ref.Get_density(), 1e-8)) { - // initial_data_ptr->Set_units(input_units); - // d0 = solution_ref.Get_density(); - // if (count_iterations++ < 20) { - // diag = (diagonal_scale == TRUE) ? true : false; - // continue; - // } else { - // error_msg( - // sformatf("%s %d.", - // "Density calculation failed for initial solution ", - // solution_ref.Get_n_user()), - // STOP); - // } - // } - // } - // break; - // } - diagonal_scale = (diag) ? TRUE : FALSE; - converge1 = check_residuals(); - sum_species(); - viscosity(); - add_isotopes(solution_ref); - punch_all(); - // print_all(); - density_iterations = 0; - /* free_model_allocs(); */ - // remove pr_in - for (size_t i = 0; i < count_unknowns; i++) { - if (x[i]->type == SOLUTION_PHASE_BOUNDARY) - x[i]->phase->pr_in = false; - } - - if (converge == ERROR || converge1 == ERROR) { - error_msg(sformatf("%s %d.", - "Model failed to converge for initial solution ", - solution_ref.Get_n_user()), - STOP); - } - n_user = solution_ref.Get_n_user(); - last = solution_ref.Get_n_user_end(); - /* copy isotope data */ - if (solution_ref.Get_isotopes().size() > 0) { - isotopes_x = solution_ref.Get_isotopes(); - } else { - isotopes_x.clear(); - } - xsolution_save(n_user); - Utilities::Rxn_copies(Rxn_solution_map, n_user, last); - // } - initial_solution_isotopes = FALSE; - return (OK); -} - /* ---------------------------------------------------------------------- */ int Phreeqc:: initial_solutions(int print) @@ -510,6 +410,8 @@ initial_solutions(int print) set(TRUE); converge = model(); } + calc_dens(); + kgw_kgs = mass_water_aq_x / solution_mass_x; density_iterations++; if (solution_ref.Get_initial_data()->Get_calc_density()) { @@ -535,7 +437,10 @@ initial_solutions(int print) diagonal_scale = (diag) ? TRUE : FALSE; converge1 = check_residuals(); sum_species(); - viscosity(); + viscos = viscosity(NULL); + use.Get_solution_ptr()->Set_viscosity(viscos); + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) + use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr())); add_isotopes(solution_ref); punch_all(); print_all(); @@ -638,7 +543,6 @@ initial_exchangers(int print) converge = model(); converge1 = check_residuals(); sum_species(); - viscosity(); species_list_sort(); print_exchange(); if (pr.user_print) @@ -1361,12 +1265,12 @@ xsolution_save(int n_user) temp_solution.Set_pe(solution_pe_x); temp_solution.Set_mu(mu_x); temp_solution.Set_ah2o(ah2o_x); - //temp_solution.Set_density(density_x); - temp_solution.Set_density(calc_dens()); - temp_solution.Set_viscosity(this->viscos); + // the subroutine is called at the start of a new simulation, and the following 2 go wrong since s_x is not updated + temp_solution.Set_density(density_x); + temp_solution.Set_viscosity(viscos); temp_solution.Set_total_h(total_h_x); temp_solution.Set_total_o(total_o_x); - temp_solution.Set_cb(cb_x); /* cb_x does not include surface charge sfter sum_species */ + temp_solution.Set_cb(cb_x); /* cb_x does not include surface charge after sum_species */ /* does include surface charge after step */ temp_solution.Set_mass_water(mass_water_aq_x); temp_solution.Set_total_alkalinity(total_alkalinity); diff --git a/src/phreeqcpp/model.cpp b/src/phreeqcpp/model.cpp index 103bcf4a..d730657c 100644 --- a/src/phreeqcpp/model.cpp +++ b/src/phreeqcpp/model.cpp @@ -4891,7 +4891,6 @@ sum_species(void) solution_pe_x = -s_eminus->la; ah2o_x = exp(s_h2o->la * LOG_10); - density_x = 1.0; if (s_o2 != NULL) s_o2->moles = under(s_o2->lm) * mass_water_aq_x; if (s_h2 != NULL) diff --git a/src/phreeqcpp/prep.cpp b/src/phreeqcpp/prep.cpp index fade6839..3948dbd6 100644 --- a/src/phreeqcpp/prep.cpp +++ b/src/phreeqcpp/prep.cpp @@ -1937,6 +1937,10 @@ convert_units(cxxSolution *solution_ptr) strstr(initial_data_ptr->Get_units().c_str(), "/l") != NULL) { mass_water_aq_x = 1.0 - 1e-3 * sum_solutes; + if (density_iterations > 0) + { + mass_water_aq_x = kgw_kgs; + } if (mass_water_aq_x <= 0) { error_string = sformatf( "Solute mass exceeds solution mass in conversion from /kgs to /kgw.\n" @@ -3991,17 +3995,16 @@ calc_PR(std::vector phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m) { phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) * log((rz + 2.41421356 * B) / (rz - 0.41421356 * B)); - //phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi)); phi = (phi > 4.44 ? 4.44 : (phi < -4.6 ? -4.6 : phi)); //if (phi > 4.44) // phi = 4.44; } else - phi = -3.0; // fugacity coefficient = 0.05 - //if (/*!strcmp(phase_ptr->name, "H2O(g)") && */phi < -3) + phi = -4.6; // fugacity coefficient = 0.01 + //if (!strcmp(phase_ptr->name, "H2O(g)") && phi < -4.6) //{ //// avoid such phi... - // phi = -3; + // phi = -4.6; //} phase_ptr->pr_phi = exp(phi); phase_ptr->pr_si_f = phi / LOG_10; @@ -5399,6 +5402,53 @@ calc_vm(LDBLE tc, LDBLE pa) return OK; } +LDBLE Phreeqc::calc_vm0(const char * species_name, LDBLE tc, LDBLE pa, LDBLE mu) +{ + /* + * Calculate molar volume of an aqueous species at tc, pa and mu + */ + if (llnl_temp.size() > 0) return OK; + class species *s_ptr; + LDBLE g = 0; + s_ptr = s_search(species_name); + if (s_ptr == s_h2o) + return 18.016 / rho_0; + if (s_ptr != NULL && s_ptr->in != FALSE && s_ptr->type < EMINUS && s_ptr->logk[vma1]) + { + LDBLE pb_s = 2600. + pa * 1.01325, TK_s = tc + 45.15, sqrt_mu = sqrt(mu); + /* supcrt volume at I = 0... */ + g = s_ptr->logk[vma1] + s_ptr->logk[vma2] / pb_s + + (s_ptr->logk[vma3] + s_ptr->logk[vma4] / pb_s) / TK_s - + s_ptr->logk[wref] * QBrn; + if (s_ptr->z) + { + /* the ionic strength term * I^0.5... */ + if (s_ptr->logk[b_Av] < 1e-5) + g += s_ptr->z * s_ptr->z * 0.5 * DH_Av * sqrt_mu; + else + { + /* limit the Debye-Hueckel slope by b... */ + /* pitzer... */ + //s_ptr->rxn_x.logk[vm_tc] += s_ptr->z * s_ptr->z * 0.5 * DH_Av * + // log(1 + s_ptr->logk[b_Av] * sqrt(mu_x)) / s_ptr->logk[b_Av]; + /* extended DH... */ + g += s_ptr->z * s_ptr->z * 0.5 * DH_Av * + sqrt_mu / (1 + s_ptr->logk[b_Av] * DH_B * sqrt_mu); + } + /* plus the volume terms * I... */ + if (s_ptr->logk[vmi1] != 0.0 || s_ptr->logk[vmi2] != 0.0 || s_ptr->logk[vmi3] != 0.0) + { + LDBLE bi = s_ptr->logk[vmi1] + s_ptr->logk[vmi2] / TK_s + s_ptr->logk[vmi3] * TK_s; + if (s_ptr->logk[vmi4] == 1.0) + g += bi * mu; + else + g += bi * pow(mu, s_ptr->logk[vmi4]); + } + } + } + return g; +} + /* ---------------------------------------------------------------------- */ int Phreeqc:: k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */ @@ -5414,7 +5464,7 @@ k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */ if (pa != current_pa) goto proceed; if (fabs(mu_x - current_mu) > 1e-3 * mu_x) goto proceed; if (mu_terms_in_logk) goto proceed; - return OK; + return OK; proceed: diff --git a/src/phreeqcpp/print.cpp b/src/phreeqcpp/print.cpp index e372db9b..4aa70fb6 100644 --- a/src/phreeqcpp/print.cpp +++ b/src/phreeqcpp/print.cpp @@ -1,3 +1,4 @@ +//Note to encode in ANSI with NP++ #include "Utils.h" #include "Phreeqc.h" #include "phqalloc.h" @@ -14,6 +15,16 @@ #include "Solution.h" #include "Surface.h" +#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005 +# define nullptr NULL +#endif + +#if __cplusplus < 201103L // Check if C++ standard is pre-C++11 +# ifndef nullptr +# define nullptr NULL +# endif +#endif + #if defined(PHREEQCI_GUI) #ifdef _DEBUG #define new DEBUG_NEW @@ -270,6 +281,25 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr) output_msg(sformatf( "\tWater in diffuse layer: %8.3e kg, %4.1f%% of total DDL-water.\n", (double) charge_ptr->Get_mass_water(), (double) d)); + if (print_viscosity && d > 0) + { + cxxSurface * surf_ptr = use.Get_surface_ptr(); + if (surf_ptr->Get_calc_viscosity()) + { + viscosity(surf_ptr); + viscosity(nullptr); + if (d == 100) + output_msg(sformatf( + "\t\t calculated viscosity: %7.5f mPa s.\n", (double)charge_ptr->Get_DDL_viscosity())); + else + output_msg(sformatf( + "\t\t calculated viscosity: %7.5f mPa s for this DDL water. (%7.5f mPa s for total DDL-water.)\n", (double)charge_ptr->Get_DDL_viscosity(), (double)use.Get_surface_ptr()->Get_DDL_viscosity())); + } + else + output_msg(sformatf( + "\t\t viscosity: %7.5f mPa s for DDL water.\n", (double)charge_ptr->Get_DDL_viscosity() * viscos)); + } + if (use.Get_surface_ptr()->Get_debye_lengths() > 0 && d > 0) { sum_surfs = 0.0; @@ -279,8 +309,7 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr) continue; cxxSurfaceCharge * charge_ptr_search = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); sum_surfs += - charge_ptr_search->Get_specific_area() * - charge_ptr_search->Get_grams(); + charge_ptr_search->Get_specific_area() * charge_ptr_search->Get_grams(); } r = 0.002 * mass_water_bulk_x / sum_surfs; output_msg(sformatf( @@ -304,10 +333,8 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr) if (s_x[j]->type > HPLUS) continue; molality = under(s_x[j]->lm); - moles_excess = mass_water_aq_x * molality * (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * - s_x[j]->erm_ddl + - mass_water_surface / - mass_water_aq_x * (s_x[j]->erm_ddl - 1)); + moles_excess = mass_water_aq_x * molality * (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl + + mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - 1)); moles_surface = mass_water_surface * molality + moles_excess; if (debug_diffuse_layer == TRUE) { @@ -336,17 +363,26 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr) } else { - LDBLE exp_g = charge_ptr->Get_g_map()[1].Get_g() * mass_water_aq_x / mass_water_surface + 1; + LDBLE exp_g = charge_ptr->Get_g_map()[1].Get_g() * mass_water_aq_x / ((1 - charge_ptr->Get_f_free()) * mass_water_surface) + 1; LDBLE psi_DL = -log(exp_g) * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ; - if (use.Get_surface_ptr()->Get_correct_GC()) + if (use.Get_surface_ptr()->Get_correct_D()) + { output_msg(sformatf( "\n\tTotal moles in diffuse layer (excluding water), Donnan corrected to match Poisson-Boltzmann.")); + output_msg(sformatf( + "\n\tDonnan Layer potential, psi_DL = %10.3e V, for (1 - f_free) of DL water = %10.3e kg (f_free = %5.3f).\n\tBoltzmann factor, exp(-psi_DL * z * z_corr * F / RT) = %9.3e (= c_DL / c_free if z is +1)", + psi_DL, (1 - charge_ptr->Get_f_free()) * mass_water_surface, charge_ptr->Get_f_free(), exp_g)); + output_msg(sformatf( + "\n\t\tThus: Moles of Na+ = (c_DL * (1 - f_free) + f_free) * c_free * kg DDL-water\n\n")); + } else + { output_msg(sformatf( "\n\tTotal moles in diffuse layer (excluding water), Donnan calculation.")); - output_msg(sformatf( - "\n\tDonnan Layer potential, psi_DL = %10.3e V.\n\tBoltzmann factor, exp(-psi_DL * F / RT) = %9.3e (= c_DL / c_free if z is +1).\n\n", - psi_DL, exp_g)); + output_msg(sformatf( + "\n\tDonnan Layer potential, psi_DL = %10.3e V.\n\tBoltzmann factor, exp(-psi_DL * F / RT) = %9.3e (= c_DL / c_free if z is +1).\n\n", + psi_DL, exp_g)); + } } output_msg(sformatf("\tElement \t Moles\n")); for (j = 0; j < count_elts; j++) @@ -2240,8 +2276,8 @@ print_totals(void) //#ifdef NPP if (print_viscosity) { - output_msg(sformatf("%45s%9.5f", "Viscosity (mPa s) = ", - (double) viscos)); + viscosity(nullptr); + output_msg(sformatf("%45s%9.5f", "Viscosity (mPa s) = ", (double) viscos)); if (tc_x > 200 && !pure_water) { #ifdef NO_UTF8_ENCODING diff --git a/src/phreeqcpp/read.cpp b/src/phreeqcpp/read.cpp index 2ac1bea7..9a60114c 100644 --- a/src/phreeqcpp/read.cpp +++ b/src/phreeqcpp/read.cpp @@ -135,6 +135,18 @@ read_input(void) case Keywords::KEY_MIX: read_mix(); break; + case Keywords::KEY_RATE_PARAMETERS_PK: + read_rate_parameters_pk(); + break; + case Keywords::KEY_RATE_PARAMETERS_SVD: + read_rate_parameters_svd(); + break; + case Keywords::KEY_RATE_PARAMETERS_HERMANSKA: + read_rate_parameters_hermanska(); + break; + case Keywords::KEY_MEAN_GAMMAS: + read_mean_gammas(); + break; case Keywords::KEY_SOLUTION_MIX: //read_solution_mix(); read_entity_mix(Rxn_solution_mix_map); @@ -2357,6 +2369,317 @@ read_kinetics(void) return (return_value); } /* ---------------------------------------------------------------------- */ +int Phreeqc:: +read_rate_parameters_pk(void) +/* ---------------------------------------------------------------------- */ +{ + /* + * Reads kinetics data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + std::string token; + int return_value, opt; + const char* next_char; + const char* opt_list[] = { + "xxxx", /* 0 */ + }; + int count_opt_list = 0; + /* + * Read rate parameters + */ + return_value = UNKNOWN; + for (;;) + { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) + { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* add to rate_parameters_pk map */ + { + std::string min_name; + int j = copy_token(token, &next_char); + if (j != EMPTY) + { + min_name = token; + str_tolower(min_name); + } + std::vector v; + read_vector_doubles(&next_char, v); + rate_parameters_pk[min_name] = v; + } + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in KINETICS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); +} +/* ---------------------------------------------------------------------- */ +int Phreeqc:: +read_mean_gammas(void) +/* ---------------------------------------------------------------------- */ +{ + /* + * Reads MEAN_GAMMAS data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + std::string token; + int return_value, opt; + const char* next_char; + const char* opt_list[] = { + "xxxx", /* 0 */ + }; + int count_opt_list = 0; + /* + * Read rate parameters + */ + return_value = UNKNOWN; + for (;;) + { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) + { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* add to mean_gammas map */ + { + std::string salt_name; + int j = copy_token(token, &next_char); + if (j != EMPTY) + { + salt_name = token; + str_tolower(salt_name); + } + cxxNameDouble nd; + + /* + * Store reactant name, default coefficient + */ + const char* cptr = next_char; + bool have_name = false; + std::string name; + LDBLE coef = 1; + while (copy_token(token, &cptr) != EMPTY) + { + coef = 1; + if (isalpha((int)token[0]) || (token[0] == '(') + || (token[0] == '[')) + { + if (have_name) + { + nd.add(name.c_str(), coef); + } + name = token; + have_name = true; + } + else + { + if (!have_name) + { + error_string = sformatf("No species name has been defined."); + error_msg(error_string, CONTINUE); + input_error++; + } + /* + * Store relative coefficient + */ + int j = sscanf(token.c_str(), SCANFORMAT, &coef); + + if (j == 1) + { + nd.add(name.c_str(), coef); + have_name = false; + } + else + { + error_msg("Reading relative coefficient of reactant.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + } + //if (have_name) + //{ + // nd.add(name.c_str(), coef); + //} + } + //read_vector_doubles(&next_char, v); + mean_gammas[salt_name] = nd; + } + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in MEAN_GAMMAS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); +} +/* ---------------------------------------------------------------------- */ +int Phreeqc:: +read_rate_parameters_svd(void) +/* ---------------------------------------------------------------------- */ +{ + /* + * Reads kinetics data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + std::string token; + int return_value, opt; + const char* next_char; + const char* opt_list[] = { + "xxxx", /* 0 */ + }; + int count_opt_list = 0; + /* + * Read rate parameters + */ + return_value = UNKNOWN; + for (;;) + { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) + { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* add to rate_parameters_svd map */ + { + std::string min_name; + int j = copy_token(token, &next_char); + if (j != EMPTY) + { + min_name = token; + str_tolower(min_name); + } + std::vector v; + read_vector_doubles(&next_char, v); + rate_parameters_svd[min_name] = v; + } + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in KINETICS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); +} +/* ---------------------------------------------------------------------- */ +int Phreeqc:: +read_rate_parameters_hermanska(void) +/* ---------------------------------------------------------------------- */ +{ + /* + * Reads kinetics data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + std::string token; + int return_value, opt; + const char* next_char; + const char* opt_list[] = { + "xxxx", /* 0 */ + }; + int count_opt_list = 0; + /* + * Read rate parameters + */ + return_value = UNKNOWN; + for (;;) + { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) + { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* add to rate_parameters_hermanska map */ + { + std::string min_name; + int j = copy_token(token, &next_char); + if (j != EMPTY) + { + min_name = token; + str_tolower(min_name); + } + std::vector v; + read_vector_doubles(&next_char, v); + rate_parameters_hermanska[min_name] = v; + } + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in KINETICS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); +} +/* ---------------------------------------------------------------------- */ bool Phreeqc:: read_vector_doubles(const char** cptr, std::vector& v) /* ---------------------------------------------------------------------- */ @@ -4440,9 +4763,6 @@ read_selected_output(void) temp_selected_output.Set_percent_error ( so_ref.Get_percent_error() ); temp_selected_output.Set_have_punch_name ( so_ref.Get_have_punch_name() ); temp_selected_output.Set_file_name ( so_ref.Get_file_name() ); -#if PHREEQCI_GUI - assert(false); -#endif } else if (n_user == 1 && so == SelectedOutput_map.end()) { @@ -5499,9 +5819,17 @@ read_species(void) input_error++; break; } - s_ptr->dw_t = 0; s_ptr->dw_a = 0; s_ptr->dw_a2 = 0; s_ptr->dw_a_visc = 0; - i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, &s_ptr->dw, &s_ptr->dw_t, - &s_ptr->dw_a, &s_ptr->dw_a2, &s_ptr->dw_a_visc); + s_ptr->dw_t = 0; s_ptr->dw_a = 0; s_ptr->dw_a2 = 0; s_ptr->dw_a3 = 0; s_ptr->dw_a_visc = 0; s_ptr->dw_a_v_dif = 0; + i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, + &s_ptr->dw, &s_ptr->dw_t, &s_ptr->dw_a, &s_ptr->dw_a2, &s_ptr->dw_a_visc, &s_ptr->dw_a3, &s_ptr->dw_a_v_dif); + if (i < 1) + { + input_error++; + error_msg("Expecting numeric values for the diffusion coefficient, its temperature dependence, and coefficients for the SC calculation.", + CONTINUE); + return (ERROR); + } + s_ptr->dw_corr = s_ptr->dw; opt_save = OPTION_DEFAULT; break; @@ -6414,7 +6742,7 @@ read_surface(void) if (thickness != 0) { error_msg - ("You must enter EITHER thickness OR Debye lengths (1/k),\n and relative DDL viscosity, DDL limit.\nCorrect is (for example): -donnan 1e-8 viscosity 0.5 limit 0.9 correct_GC true\n or (default values): -donnan debye_lengths 1 viscosity 1 limit 0.8 correct_GC false", + ("You must enter EITHER thickness OR Debye lengths (1/k),\n and relative DDL viscosity, DDL limit.\nCorrect is (for example): -donnan 1e-8 viscosity 0.5 limit 0.9 correct_D true\n or (default values): -donnan debye_lengths 1 viscosity 1 limit 0.8 correct_D false", CONTINUE); error_msg(line_save, CONTINUE); input_error++; @@ -6442,12 +6770,12 @@ read_surface(void) copy_token(token1, &next_char); if (token1[0] == 'T' || token1[0] == 't' || token1[0] == 'F' || token1[0] == 'f') { - temp_surface.Set_correct_GC(get_true_false(token1.c_str(), TRUE) == TRUE); + temp_surface.Set_correct_D(get_true_false(token1.c_str(), TRUE) == TRUE); continue; } else { error_msg - ("Expected True or False for correct_GC (which brings co-ion concentrations closer to their integrated double layer value).", + ("Expected True or False for correct_D (which brings co-ion concentrations closer to their integrated double layer value).", CONTINUE); error_msg(line_save, CONTINUE); input_error++; @@ -6460,9 +6788,19 @@ read_surface(void) if (j == DIGIT) { (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); + if(dummy == 0) + { + dummy = 1; temp_surface.Calc_DDL_viscosity(true); + } temp_surface.Set_DDL_viscosity(dummy); continue; } + else if (token1[0] == 'C' || token1[0] == 'c' ) + { + temp_surface.Calc_DDL_viscosity(true); + temp_surface.Set_DDL_viscosity(1.0); + continue; + } else if (j != EMPTY) { error_msg @@ -6601,10 +6939,10 @@ read_surface(void) i1++; continue; } - else if (i != EMPTY || i1 > 8) + else if (i != EMPTY || i1 > 4) { error_msg - ("Expected at most 8 numbers for the Donnan_factors for co- and counter-ions,\n z *= cgc[0] * (mu_x**(cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * mu_x**(cgc[4])", + ("Expected 4 numbers for the Donnan_factors of single and double-charged coounter- and co-ions,\n z1, z2, z_1, z_2", CONTINUE); error_msg(line_save, CONTINUE); input_error++; diff --git a/src/phreeqcpp/spread.cpp b/src/phreeqcpp/spread.cpp index 1f442138..d2a385c3 100644 --- a/src/phreeqcpp/spread.cpp +++ b/src/phreeqcpp/spread.cpp @@ -162,8 +162,6 @@ read_solution_spread(void) { case 0: /* temp */ case 1: /* temperature */ - case 2: /* dens */ - case 3: /* density */ case 10: /* water */ if ((count == 2 || count == 3) && num == TRUE) { @@ -174,6 +172,18 @@ read_solution_spread(void) opt = OPTION_DEFAULT; } break; + case 2: /* dens */ + case 3: /* density */ + copy_token(token, &cptr); + if (count == 2 || count == 3 && (num == TRUE || token[0] == 'c' || token[0] == 'C')) + { + /* opt = opt; */ + } + else + { + opt = OPTION_DEFAULT; + } + break; case 6: /* ph */ case 7: /* pe */ if ((count == 2 || count == 3 || count == 4) @@ -285,33 +295,35 @@ read_solution_spread(void) break; case 2: /* density */ case 3: - //sscanf(next_char, SCANFORMAT, &(soln_defaults.density)); { - copy_token(token, &next_char); - if (sscanf(token.c_str(), SCANFORMAT, &dummy) != 1) - { - error_msg("Expecting numeric value for density.", PHRQ_io::OT_CONTINUE); - error_msg(line_save, PHRQ_io::OT_CONTINUE); - input_error++; - } - else - { - soln_defaults.density = dummy; - } int j = copy_token(token, &next_char); - if (j != EMPTY) + if (j == DIGIT) { - if (token[0] != 'c' && token[0] != 'C') + if (sscanf(token.c_str(), SCANFORMAT, &dummy) != 1) { - error_msg("Only option following density is c[alculate].", PHRQ_io::OT_CONTINUE); + error_msg("Expecting numeric value for density.", PHRQ_io::OT_CONTINUE); error_msg(line_save, PHRQ_io::OT_CONTINUE); input_error++; } else { - soln_defaults.calc_density = true; + soln_defaults.density = dummy; + copy_token(token, &next_char); + if (token[0] == 'c' || token[0] == 'C') + soln_defaults.calc_density = true; } } + else if (j != EMPTY) + { + if (token[0] != 'c' && token[0] != 'C') + { + error_msg("Options following density are numeric value or c[alculate].", PHRQ_io::OT_CONTINUE); + error_msg(line_save, PHRQ_io::OT_CONTINUE); + input_error++; + } + else + soln_defaults.calc_density = true; + } } break; case 4: /* units */ diff --git a/src/phreeqcpp/step.cpp b/src/phreeqcpp/step.cpp index bd960b36..be02a1f4 100644 --- a/src/phreeqcpp/step.cpp +++ b/src/phreeqcpp/step.cpp @@ -327,6 +327,7 @@ xsolution_zero(void) solution_pe_x = 0.0; mu_x = 0.0; ah2o_x = 0.0; + viscos = 0.0; density_x = 0.0; total_h_x = 0.0; total_o_x = 0.0; @@ -379,6 +380,7 @@ add_solution(cxxSolution *solution_ptr, LDBLE extensive, LDBLE intensive) solution_pe_x += solution_ptr->Get_pe() * intensive; mu_x += solution_ptr->Get_mu() * intensive; ah2o_x += solution_ptr->Get_ah2o() * intensive; + viscos += solution_ptr->Get_viscosity() * intensive; density_x += solution_ptr->Get_density() * intensive; total_h_x += solution_ptr->Get_total_h() * extensive; diff --git a/src/phreeqcpp/structures.cpp b/src/phreeqcpp/structures.cpp index 1580f0ae..c6b83ec9 100644 --- a/src/phreeqcpp/structures.cpp +++ b/src/phreeqcpp/structures.cpp @@ -139,6 +139,7 @@ clean_up(void) } logk.clear(); save_values.clear(); + save_strings.clear(); /* working pe*/ pe_x.clear(); /*species_list*/ @@ -1561,6 +1562,7 @@ s_init(class species *s_ptr) s_ptr->dw_t = 0.0; s_ptr->dw_a = 0.0; s_ptr->dw_a2 = 0.0; + s_ptr->dw_a3 = 0.0; s_ptr->erm_ddl = 1.0; s_ptr->equiv = 0; s_ptr->alk = 0.0; diff --git a/src/phreeqcpp/tidy.cpp b/src/phreeqcpp/tidy.cpp index 5769b4f5..35ddce08 100644 --- a/src/phreeqcpp/tidy.cpp +++ b/src/phreeqcpp/tidy.cpp @@ -5431,6 +5431,16 @@ tidy_isotope_ratios(void) /* * Mark master species list as minor isotope */ + if (isotope_ratio[i]->isotope_name == NULL) + { + + input_error++; + error_string = sformatf( + "For ISOTOPE_RATIO, did not find ISOTOPE name for this isotope ratio %s", + isotope_ratio[i]->name); + error_msg(error_string, CONTINUE); + continue; + } master_isotope_ptr = master_isotope_search(isotope_ratio[i]->isotope_name); if (master_isotope_ptr == NULL) diff --git a/src/phreeqcpp/transport.cpp b/src/phreeqcpp/transport.cpp index 0bd3d649..6e69e8df 100644 --- a/src/phreeqcpp/transport.cpp +++ b/src/phreeqcpp/transport.cpp @@ -52,6 +52,16 @@ struct MOLES_ADDED /* total moles added to balance negative conc's */ } *moles_added; int count_moles_added; +#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005 +# define nullptr NULL +#endif + +#if __cplusplus < 201103L // Check if C++ standard is pre-C++11 +# ifndef nullptr +# define nullptr NULL +# endif +#endif + #if defined(PHREEQCI_GUI) #ifdef _DEBUG #define new DEBUG_NEW @@ -115,6 +125,7 @@ transport(void) sol_D[i].count_exch_spec = 0; sol_D[i].exch_total = 0; sol_D[i].x_max = 0; + sol_D[i].viscos_f0 = 1.0; sol_D[i].viscos_f = 1.0; sol_D[i].tk_x = 298.15; sol_D[i].spec = NULL; @@ -961,6 +972,7 @@ transport(void) { snprintf(token, sizeof(token), "\nFor balancing negative concentrations in MCD, added in total to the system:"); + count_warnings = pr.warnings - 1; warning_msg(token); for (i = 0; i < count_moles_added; i++) { @@ -969,6 +981,7 @@ transport(void) snprintf(token, sizeof(token), "\t %.4e moles %s.", (double)moles_added[i].moles, moles_added[i].name); + count_warnings = pr.warnings - 1; warning_msg(token); } } @@ -1640,14 +1653,14 @@ init_heat_mix(int l_nmix) { if (implicit) { - LDBLE viscos_f; + LDBLE viscos_f0; l_heat_nmix = l_nmix; for (i = 1; i <= count_cells + 1; i++) { heat_mix_array[i - 1] = heat_mix_array[i] / l_heat_nmix; /* for implicit, m[i] has mixf with higher cell */ - viscos_f = sol_D[i - 1].viscos_f * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15); - viscos_f += sol_D[i].viscos_f * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15); - heat_mix_array[i - 1] *= (viscos_f / 2); + viscos_f0 = sol_D[i - 1].viscos_f0 * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15); + viscos_f0 += sol_D[i].viscos_f0 * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15); + heat_mix_array[i - 1] *= (viscos_f0 / 2); } } else @@ -1821,7 +1834,7 @@ fill_spec(int l_cell_no, int ref_cell) class master *master_ptr; LDBLE dum, dum2; LDBLE lm; - LDBLE por, por_il, viscos_f, viscos_il_f, viscos; + LDBLE por, por_il, viscos_f0, viscos_f, viscos_il_f0, viscos_il_f, viscos; bool x_max_done = false; std::set loc_spec_names; @@ -1860,13 +1873,14 @@ fill_spec(int l_cell_no, int ref_cell) sol_D[l_cell_no].spec[i].z = 0.0; sol_D[l_cell_no].spec[i].Dwt = 0.0; sol_D[l_cell_no].spec[i].dw_t = 0.0; + sol_D[l_cell_no].spec[i].dw_a_v_dif = 0.0; sol_D[l_cell_no].spec[i].erm_ddl = 0.0; sol_D[l_cell_no].count_exch_spec = sol_D[l_cell_no].count_spec = 0; } sol_D[l_cell_no].tk_x = tk_x; - viscos_f = viscos_il_f = 1.0; + viscos_f0 = viscos_il_f0 = viscos_f = viscos_il_f = 1.0; if (l_cell_no == 0) { por = cell_data[1].por; @@ -1883,22 +1897,29 @@ fill_spec(int l_cell_no, int ref_cell) por_il = cell_data[l_cell_no].por_il; } if (por < multi_Dpor_lim) - por = viscos_f = 0.0; + por = viscos_f0 = viscos_f = 0.0; if (por_il < interlayer_Dpor_lim) - por_il = viscos_il_f = 0.0; + por_il = viscos_il_f0 = viscos_il_f = 0.0; /* * correct diffusion coefficient for temperature and viscosity, D_T = D_298 * viscos_298 / viscos * modify viscosity effect: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959 */ - viscos = viscos_0; + if (print_viscosity) + viscos = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscosity(); + else + viscos = viscos_0; /* * put temperature factor in por_factor which corrects for porous medium... */ - dum = viscos_0_25 / viscos; - viscos_f *= dum; - viscos_il_f *= dum; - sol_D[l_cell_no].viscos_f = dum; + dum = viscos_0_25 / viscos_0; + dum2 = viscos_0 / viscos; + viscos_f0 *= dum; + viscos_il_f0 *= dum; + sol_D[l_cell_no].viscos_f0 = dum; + viscos_f *= dum2; + viscos_il_f *= dum2; + sol_D[l_cell_no].viscos_f = dum2; count_spec = count_exch_spec = 0; /* @@ -1999,6 +2020,10 @@ fill_spec(int l_cell_no, int ref_cell) else sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f; } + if (s_ptr2->dw_a_v_dif) + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr2->dw_a_v_dif; + else + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = 0.0; //if (implicit) // && name_ret.second && (l_cell_no > 1 || (l_cell_no == 1 && bcon_first != 2))) //{ @@ -2086,22 +2111,29 @@ fill_spec(int l_cell_no, int ref_cell) sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg; sol_D[l_cell_no].spec[count_spec].z = s_ptr->z; if (s_ptr->dw == 0) - sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_f; + sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw; else { if (s_ptr->dw_t) { sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * - exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15) * viscos_f; + exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr->dw_t; } else - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * viscos_f; + sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw; } + if (s_ptr->dw_a_v_dif) + { + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr->dw_a_v_dif; + sol_D[l_cell_no].spec[count_spec].Dwt *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); + } + else + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = 0.0; if (correct_Dw) { //calc_SC(); // removed that neutral species are corrected as if z = 1, but is viscosity-dependent - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw_corr * viscos_f; + sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw_corr; } if (l_cell_no <= count_cells + 1 && sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn) > diffc_max) diffc_max = sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn); @@ -2221,7 +2253,8 @@ diffuse_implicit(LDBLE DDt, int stagnant) // Transport of aqueous species is summarized into master species. // With electro-migration, transport of anions and cations is calculated in opposite directions since (sign) J = - z * dV. // Only available moles are transported, thus are > 0, but if concentrations oscillate, - // change max_mixf in input file: -implicit true 1 # max_mixf = 1 (default). + // decrease max_mixf in input file: -implicit true 0.7 # max_mixf = 0.7 (default = 1). + // or define time substeps: -time 0.5e6 year 20 # substeps = 20 (default = 1). int i, icell, cp, comp; // ifirst = (bcon_first == 2 ? 1 : 0); ilast = (bcon_last == 2 ? count_cells - 1 : count_cells); int ifirst, ilast; @@ -3725,37 +3758,74 @@ fill_m_s(class J_ij *l_J_ij, int l_J_ij_count_spec, int icell, int stagnant) /* ---------------------------------------------------------------------- */ void Phreeqc:: calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant) -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- */ +//{ +// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / (b_i * (free_i + g_i) + b_j * (free_j + g_j)); +// // At filterends, concentrations of ions change step-wise to the DL. +// // We take the harmonic mean for f_free, the average for the DL. +// if (ct[icell].v_m[k].z) +// { +// if (!g_i && g_j) +// { +// ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) + +// b_i * (1 - free_j) / 4 + b_j * g_j / 4; +// } +// else if (g_i && !g_j) +// ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) + +// b_j * (1 - free_i) / 4 + b_i * g_i / 4; +// } +// // for boundary cells... +// if (stagnant > 1) +// { /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell, +// and with the mixf * 2 for the boundary cells in the input... */ +// if (icell == 3 && !g_i && g_j) +// ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2; +// else if (jcell == all_cells - 1 && !g_j && g_i) +// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2; +// } +// else +// { +// if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1)) +// ct[icell].v_m[k].b_ij = b_j * (free_j + g_j); +// else if (icell == count_cells && jcell == count_cells + 1) +// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i); +// } +// if (ct[icell].v_m[k].z) +// ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z; +// return; +//} { - ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / (b_i * (free_i + g_i) + b_j * (free_j + g_j)); - // At filterends, concentrations of ions change step-wise to the DL. - // We take the harmonic mean for f_free, the average for the DL. - if (ct[icell].v_m[k].z) + // Oct. 2023, with g_i,j = exp(g*z) * SS (charge_ptr-water / aq_x) + LDBLE fg_i = (1 - free_i) * g_i, + fg_j = (1 - free_j) * g_j; + ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) * b_j * (free_j + fg_j) / (b_i * (free_i + fg_i) + b_j * (free_j + fg_j)); + // At filterends and boundary cells, concentrations of ions change step-wise to the DL. + // filter cells, harmonic mean for f_free, the average for the DL. + if (icell != 0 && icell != count_cells && ct[icell].v_m[k].z) { if (!g_i && g_j) - { - ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) + - b_i * (1 - free_j) / 4 + b_j * g_j / 4; - } - else if (g_i && !g_j) + ct[icell].v_m[k].b_ij = b_i * free_j * b_j / (b_i + b_j) + + (b_i * (1 - free_j) + b_j * fg_j) / 4; + if (g_i && !g_j) ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) + - b_j * (1 - free_i) / 4 + b_i * g_i / 4; + (b_j * (1 - free_i) + b_i * fg_i) / 4; } - // for boundary cells... + // for boundary cells, all z... if (stagnant > 1) { /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell, and with the mixf * 2 for the boundary cells in the input... */ if (icell == 3 && !g_i && g_j) - ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2; + ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j) / 2; else if (jcell == all_cells - 1 && !g_j && g_i) - ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2; + ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) / 2; } + // regular column... else { if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1)) - ct[icell].v_m[k].b_ij = b_j * (free_j + g_j); + ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j); else if (icell == count_cells && jcell == count_cells + 1) - ct[icell].v_m[k].b_ij = b_i * (free_i + g_i); + ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i); } if (ct[icell].v_m[k].z) ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z; @@ -3788,7 +3858,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) b_i_ani = A1 / (G_i * h_i / 2) * Dw * {f_free + (1 - f_free) / Bm)}. 22/2/18: now calculates diffusion through EDL's of multiple, differently charged surfaces * stagnant TRUE: - * same eqn for J_ij, but multplies with 2 * mixf. (times 2, because mixf = A / (G_i * h_i)) + * same eqn for J_ij, but multiplies with 2 * mixf. (times 2, because mixf = A / (G_i * h_i)) * mixf_ij = mixf / (Dw / init_tort_f) / new_tort_f * new_por / init_por * mixf is defined in MIX; Dw is default multicomponent diffusion coefficient; * init_tort_f equals multi_Dpor^(-multi_Dn); new_pf = new tortuosity factor. @@ -3879,13 +3949,20 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { if (s_ptr1->Get_dl_type() != cxxSurface::NO_DL) { + if (s_ptr1->Get_calc_viscosity()) + { + viscosity(s_ptr1); + ct[icell].visc1 = s_ptr1->Get_DDL_viscosity(); + } + else + ct[icell].visc1 = s_ptr1->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity(); + s_charge_p.assign(s_ptr1->Get_surface_charges().begin(), s_ptr1->Get_surface_charges().end()); s_com_p.assign(s_ptr1->Get_surface_comps().begin(), s_ptr1->Get_surface_comps().end()); if (s_ptr1->Get_only_counter_ions()) only_counter = TRUE; - ct[icell].visc1 = s_ptr1->Get_DDL_viscosity(); /* find the immobile surface charges with DL... */ for (i = 0; i < (int)s_charge_p.size(); i++) { @@ -3906,14 +3983,20 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { if (s_ptr2->Get_dl_type() != cxxSurface::NO_DL) { + if (s_ptr2->Get_calc_viscosity()) + { + viscosity(s_ptr2); + ct[icell].visc2 = s_ptr2->Get_DDL_viscosity(); + } + else + ct[icell].visc2 = s_ptr2->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity(); + s_charge_p.assign(s_ptr2->Get_surface_charges().begin(), s_ptr2->Get_surface_charges().end()); s_com_p.assign(s_ptr2->Get_surface_comps().begin(), s_ptr2->Get_surface_comps().end()); if (s_ptr2->Get_only_counter_ions()) only_counter = TRUE; - ct[icell].visc2 = s_ptr2->Get_DDL_viscosity(); - for (i = 0; i < (int)s_charge_p.size(); i++) { for (i1 = 0; i1 < (int)s_com_p.size(); i1++) @@ -3928,6 +4011,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } + viscosity(nullptr); if (!stagnant) { if (icell == 0) @@ -4227,7 +4311,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - g_i *= sol_D[icell].spec[i].erm_ddl; + dum = ct[icell].visc1; + if (sol_D[icell].spec[i].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); + g_i *= sol_D[icell].spec[i].erm_ddl / dum; + //g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; } if (dl_aq2) { @@ -4250,7 +4338,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } - g_j *= sol_D[icell].spec[i].erm_ddl; + dum = ct[icell].visc2; + if (sol_D[icell].spec[i].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); + g_j *= sol_D[icell].spec[i].erm_ddl / dum; + //g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2; } } @@ -4260,11 +4352,13 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) b_j *= sol_D[icell].spec[i].Dwt; else { - dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f; + dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f0; dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x); - dum2 *= sol_D[jcell].viscos_f; + dum2 *= sol_D[jcell].viscos_f0; b_j *= dum2; } + if (sol_D[icell].spec[i].dw_a_v_dif) + b_j *= pow(sol_D[jcell].viscos_f / sol_D[icell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif); calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); k++; @@ -4343,7 +4437,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } - g_i *= sol_D[jcell].spec[j].erm_ddl; + dum = ct[icell].visc1; + if (sol_D[jcell].spec[j].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[j].dw_a_v_dif); + g_i *= sol_D[jcell].spec[j].erm_ddl / dum; + //g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1; } if (dl_aq2) { @@ -4351,7 +4449,12 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - g_j *= sol_D[jcell].spec[j].erm_ddl; + + dum = ct[icell].visc2; + if (sol_D[jcell].spec[j].dw_a_v_dif) + dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif); + g_j *= sol_D[jcell].spec[j].erm_ddl / dum; + //g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; } } b_i = A1; @@ -4360,11 +4463,14 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) b_i *= sol_D[jcell].spec[j].Dwt; else { - dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f; + dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f0; dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x); - dum2 *= sol_D[icell].viscos_f; + dum2 *= sol_D[icell].viscos_f0; b_i *= dum2; } + if (sol_D[icell].spec[i].dw_a_v_dif) + b_i *= pow(sol_D[icell].viscos_f / sol_D[jcell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif); + calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); k++; @@ -4437,7 +4543,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - g_i *= sol_D[icell].spec[i].erm_ddl; + dum = ct[icell].visc1; + if (sol_D[icell].spec[i].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); + g_i *= sol_D[icell].spec[i].erm_ddl / dum; + //g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; } if (dl_aq2) { @@ -4445,7 +4555,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - g_j *= sol_D[jcell].spec[j].erm_ddl; + dum = ct[icell].visc2; + if (sol_D[jcell].spec[j].dw_a_v_dif) + dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif); + g_j *= sol_D[jcell].spec[j].erm_ddl / dum; + //g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; } } b_i = A1 * sol_D[icell].spec[i].Dwt; @@ -4829,12 +4943,11 @@ Step (from cell 1 to count_cells + 1): LDBLE lav, A_ij, por, Dp1, Dp2; cxxMix * mix_ptr; cxxSurface *surface_ptr1, *surface_ptr2; - LDBLE viscos_f; + LDBLE viscos_f0; /* * temperature and viscosity correction for MCD coefficient, D_T = D_298 * viscos_298 / viscos */ - viscos_f = viscos_0; - viscos_f = viscos_0_25 / viscos_f; + viscos_f0 = viscos_0_25 / viscos_0; //n1 = 0; //n2 = n1 + 1; @@ -5044,7 +5157,7 @@ Step (from cell 1 to count_cells + 1): Dp2 = (Dp2 + Dp1) / 2; /* and the mixing factor... */ - mcd_mixf = Dp2 * viscos_f * A_ij * DDt / lav; + mcd_mixf = Dp2 * viscos_f0 * A_ij * DDt / lav; } mixf = mixf_store + mcd_mixf; @@ -5120,7 +5233,7 @@ Step (from cell 1 to count_cells + 1): Dp1 = (Dp1 + Dp2) / 2; /* and the mixing factor... */ - mcd_mixf = Dp1 * viscos_f * A_ij * DDt / lav; + mcd_mixf = Dp1 * viscos_f0 * A_ij * DDt / lav; } mixf = mixf_store + mcd_mixf; @@ -5500,12 +5613,11 @@ diff_stag_surf(int mobile_cell) LDBLE Dp1, Dp2; cxxMix *mix_ptr; cxxSurface *surface_ptr1, *surface_ptr2; - LDBLE viscos_f; + LDBLE viscos_f0; /* * temperature and viscosity correction for MCD coefficient, D_T = D_298 * Tk * viscos_298 / (298 * viscos) */ - viscos_f = viscos_0; - viscos_f = viscos_0_25 / viscos_f; + viscos_f0 = viscos_0_25 / viscos_0; cxxSurface surface_n1, surface_n2; cxxSurface *surface_n1_ptr = &surface_n1; @@ -5653,7 +5765,7 @@ diff_stag_surf(int mobile_cell) if (multi_Dflag) { Dp2 = comp_k_ptr->Get_Dw() * - pow(cell_data[i2].por, multi_Dn) * viscos_f; + pow(cell_data[i2].por, multi_Dn) * viscos_f0; Dp1 = 0; if (surf1) { @@ -5663,7 +5775,7 @@ diff_stag_surf(int mobile_cell) if (strcmp(comp_k1_ptr->Get_formula().c_str(), comp_k_ptr->Get_formula().c_str()) != 0) continue; - Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f; + Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f0; break; } } @@ -5712,7 +5824,7 @@ diff_stag_surf(int mobile_cell) /* find diffusion coefficients of surfaces... */ if (multi_Dflag) { - Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f; + Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f0; Dp2 = 0; if (surf2) @@ -5723,7 +5835,7 @@ diff_stag_surf(int mobile_cell) if (strcmp(comp_k1_ptr->Get_formula().c_str(), comp_k_ptr->Get_formula().c_str()) != 0) continue; - Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * viscos_f; + Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * viscos_f0; break; } } @@ -5881,9 +5993,15 @@ LDBLE new_Dw, int l_cell) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -viscosity(void) +viscosity(cxxSurface *surf_ptr) /* ---------------------------------------------------------------------- */ { + if (surf_ptr && !surf_ptr->Get_calc_viscosity()) + { + for (int i = 0; i < (int)surf_ptr->Get_surface_charges().size(); i++) + surf_ptr->Get_surface_charges()[i].Set_DDL_viscosity(surf_ptr->Get_DDL_viscosity()); + return surf_ptr->Get_DDL_viscosity(); + } /* from Atkins, 1994. Physical Chemistry, 5th ed. */ //viscos = @@ -5892,7 +6010,7 @@ viscosity(void) // 0.000836 * (tc_x - 20) * (tc_x - 20)) / (109 + tc_x)); /* Huber et al., 2009, J. Phys. Chem. Ref. Data, Vol. 38, 101-125 */ LDBLE H[4] = { 1.67752, 2.20462, 0.6366564, -0.241605 }; - LDBLE Tb = tk_x / 647.096, denom = H[0], mu0; + LDBLE Tb = (tc_x + 273.15) / 647.096, denom = H[0], mu0; int i, j, i1; for (i = 1; i < 4; i++) denom += H[i] / pow(Tb, i); @@ -5964,124 +6082,220 @@ viscosity(void) both weighted by the equivalent concentration. */ LDBLE D1, D2, z1, z2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, t1, t2, t3, fan = 1; - LDBLE A, psi, Bc = 0, Dc = 0, Dw = 0.0, l_z, f_z, lm, V_an, m_an, V_Cl, tc; + LDBLE A, psi, Bc = 0, Dc = 0, Dw = 0.0, l_z, f_z, lm, V_an, m_an, V_Cl, tc, l_moles, l_water, l_mu_x, dw_t_visc; m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = V_Cl = 0; tc = (tc_x > 200) ? 200 : tc_x; - - for (i = 0; i < (int)this->s_x.size(); i++) + l_water = mass_water_aq_x; + l_mu_x = mu_x; + + + int i1_last; + if (surf_ptr == NULL) + i1_last = 1; + else { - if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) - continue; - if ((lm = s_x[i]->lm) < -9) - continue; - if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3]) + i1_last = (int)surf_ptr->Get_surface_charges().size(); + if (i1_last > 1) + i1_last += 1; + } + std::map z_g_map; + cxxSurfaceCharge s_charge_p; + LDBLE ratio_surf_aq = mass_water_surfaces_x / mass_water_aq_x; + for (i1 = 0; i1 < i1_last; i1++) + { + Bc = Dc = Dw = m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = 0; + if (surf_ptr) { - s_x[i]->dw_t_visc = 0; - t1 = s_x[i]->moles / mass_water_aq_x; - l_z = fabs(s_x[i]->z); - if (l_z) - f_z = (l_z * l_z + l_z) / 2; - else - f_z = mu_x / t1; - //if data at tc's other than 25 are scarce, put the values found for 25 C in [7] and [8], optimize [1], [2], and [4]... - if (s_x[i]->Jones_Dole[7] || s_x[i]->Jones_Dole[8]) + z_g_map.clear(); + if (i1_last == 1 || i1 < i1_last - 1) { - s_x[i]->Jones_Dole[0] = s_x[i]->Jones_Dole[7] - - s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * 25.0); - s_x[i]->Jones_Dole[3] = - s_x[i]->Jones_Dole[8] / exp(-s_x[i]->Jones_Dole[4] * 25.0); + s_charge_p = surf_ptr->Get_surface_charges()[i1]; + l_water = s_charge_p.Get_mass_water(); + z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), s_charge_p.Get_z_gMCD_map().end()); + for (std::map::iterator x = z_g_map.begin(); x != z_g_map.end(); ++x) + x->second *= ratio_surf_aq; } - // find B * m and D * m * mu^d3 - s_x[i]->dw_t_visc = (s_x[i]->Jones_Dole[0] + - s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * t1; - Bc += s_x[i]->dw_t_visc; - // define f_I from the exponent of the D * m^d3 term... - if (s_x[i]->Jones_Dole[5] >= 1) - t2 = mu_x / 3 / s_x[i]->Jones_Dole[5]; - else if (s_x[i]->Jones_Dole[5] > 0.4) - t2 = -0.8 / s_x[i]->Jones_Dole[5]; else - t2 = -1; - t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) * - t1 * (pow(mu_x, s_x[i]->Jones_Dole[5])*(1 + t2) + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / (2 + t2); - s_x[i]->dw_t_visc += t3; - Dc += t3; - //output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc )); + { + s_charge_p = surf_ptr->Get_surface_charges()[0]; + z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), s_charge_p.Get_z_gMCD_map().end()); + for (i = 1; i < i1_last - 1; i++) + { + s_charge_p = surf_ptr->Get_surface_charges()[i]; + for (std::map::iterator x = z_g_map.begin(); x != z_g_map.end(); ++x) + x->second += s_charge_p.Get_z_gMCD_map()[x->first]; + } + for (std::map::iterator x = z_g_map.begin(); x != z_g_map.end(); ++x) + x->second *= ratio_surf_aq; + l_water = mass_water_surfaces_x; + } + l_mu_x = eq_plus = eq_min = 0; + for (i = 0; i < (int)this->s_x.size(); i++) + { + if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) + continue; + if (s_x[i]->lm < -9 || s_x[i] == 0) + continue; + l_moles = s_x[i]->moles * s_x[i]->z * z_g_map.find(s_x[i]->z)->second; + if (s_x[i]->z < 0) + eq_min += l_moles; + else + eq_plus += l_moles; + l_mu_x += l_moles * s_x[i]->z; + } + l_mu_x += fabs(eq_plus + eq_min); // add surface charge + l_mu_x /= (2 * l_water); + eq_plus = eq_min = 0; } - // parms for A... - if ((l_z = s_x[i]->z) == 0) - continue; - Dw = s_x[i]->dw; - if (Dw) + + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) + continue; + if ((lm = s_x[i]->lm) < -9) + continue; + l_moles = s_x[i]->moles; + if (surf_ptr != NULL) + { + l_moles *= z_g_map.find(s_x[i]->z)->second; + } + if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3]) + { + dw_t_visc = 0; + t1 = l_moles / l_water; + if (t1 < 1e-9) + continue; + l_z = fabs(s_x[i]->z); + if (l_z) + f_z = (l_z * l_z + l_z) / 2; + else + f_z = l_mu_x / t1; + //if data at tc's other than 25 are scarce, put the values found for 25 C in [7] and [8], optimize [1], [2], and [4]... + if (s_x[i]->Jones_Dole[7] || s_x[i]->Jones_Dole[8]) + { + s_x[i]->Jones_Dole[0] = s_x[i]->Jones_Dole[7] - + s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * 25.0); + s_x[i]->Jones_Dole[3] = + s_x[i]->Jones_Dole[8] / exp(-s_x[i]->Jones_Dole[4] * 25.0); + } + // find B * m and D * m * mu^d3 + dw_t_visc = (s_x[i]->Jones_Dole[0] + + s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * t1; + Bc += dw_t_visc; + // define f_I from the exponent of the D * m^d3 term... + if (s_x[i]->Jones_Dole[5] >= 1) + t2 = l_mu_x / 3 / s_x[i]->Jones_Dole[5]; + else if (s_x[i]->Jones_Dole[5] > 0.4) + t2 = -0.8 / s_x[i]->Jones_Dole[5]; + else + t2 = -1; + t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) * + t1 * (pow(l_mu_x, s_x[i]->Jones_Dole[5])*(1 + t2) + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / (2 + t2); + if (t3 < -1e-5) + t3 = 0; + Dc += t3; + if (!surf_ptr) s_x[i]->dw_t_visc = dw_t_visc + t3; + //output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc )); + } + // parms for A and V_an. 7/26/24: added V_an calculation for gases z = 0 + if ((l_z = s_x[i]->z) == 0) + { + if (s_x[i]->Jones_Dole[6]) + { + V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles; + m_an += l_moles; + } + continue; + } + if ((Dw = s_x[i]->dw) == 0) + continue; Dw *= (0.89 / viscos_0 * tk_x / 298.15); if (s_x[i]->dw_t) Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); - } - if (l_z < 0) - { - if (!strcmp(s_x[i]->name, "Cl-")) - // volumina for f_an... - { - V_Cl = s_x[i]->logk[vm_tc]; - V_an += V_Cl * s_x[i]->moles; - m_an += s_x[i]->moles; - } - else// if (s_x[i]->Jones_Dole[6]) - { - V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * s_x[i]->moles; - m_an += s_x[i]->moles; - } - if (Dw) + if (l_z < 0) { + if (!strcmp(s_x[i]->name, "Cl-")) + // volumina for f_an... + { + V_Cl = s_x[i]->logk[vm_tc]; + V_an += V_Cl * l_moles; + m_an += l_moles; + } + else if (s_x[i]->Jones_Dole[6]) + { + V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles; + m_an += l_moles; + } // anions for A... - m_min += s_x[i]->moles; - t1 = s_x[i]->moles * l_z; + m_min += l_moles; + t1 = l_moles * l_z; eq_min -= t1; eq_dw_min -= t1 / Dw; } + else + { + // cations for A... + m_plus += l_moles; + t1 = l_moles * l_z; + eq_plus += t1; + eq_dw_plus += t1 / Dw; + } } - else if (Dw) + if (m_plus && m_min && eq_dw_plus && eq_dw_min) { - // cations for A... - m_plus += s_x[i]->moles; - t1 = s_x[i]->moles * l_z; - eq_plus += t1; - eq_dw_plus += t1 / Dw; - } - } - if (m_plus && m_min && eq_dw_plus && eq_dw_min) - { - z1 = eq_plus / m_plus; z2 = eq_min / m_min; - D1 = eq_plus / eq_dw_plus; D2 = eq_min / eq_dw_min; + z1 = eq_plus / m_plus; z2 = eq_min / m_min; + D1 = eq_plus / eq_dw_plus; D2 = eq_min / eq_dw_min; - t1 = (D1 - D2) / (sqrt(D1 * z1 + D2 * z2) + sqrt((D1 + D2) * (z1 + z2))); - psi = (D1 * z2 + D2 * z1) / 4.0 - z1 * z2 * t1 * t1; - // Here A is A * viscos_0, avoids multiplication later on... - A = 4.3787e-14 * pow(tk_x, 1.5) / (sqrt(eps_r * (z1 + z2) / ((z1 > z2) ? z1 : z2)) * (D1 * D2)) * psi; - } - else - A = 0; - viscos = viscos_0 + A * sqrt((eq_plus + eq_min) / 2 / mass_water_aq_x); - if (m_an) - V_an /= m_an; - if (!V_Cl) - V_Cl = calc_vm_Cl(); - if (V_an) - fan = 2 - V_an / V_Cl; - //else - // fan = 1; - viscos += viscos_0 * fan * (Bc + Dc); - if (viscos < 0) - { - viscos = viscos_0; - warning_msg("viscosity < 0, reset to viscosity of pure water"); - } - for (i = 0; i < (int)this->s_x.size(); i++) - { - s_x[i]->dw_t_visc /= (Bc + Dc); + t1 = (D1 - D2) / (sqrt(D1 * z1 + D2 * z2) + sqrt((D1 + D2) * (z1 + z2))); + psi = (D1 * z2 + D2 * z1) / 4.0 - z1 * z2 * t1 * t1; + // Here A is A * viscos_0, avoids multiplication later on... + A = 4.3787e-14 * pow(tk_x, 1.5) / (sqrt(eps_r * (z1 + z2) / ((z1 > z2) ? z1 : z2)) * (D1 * D2)) * psi; + } + else + A = 0; + viscos = viscos_0 + A * sqrt((eq_plus + eq_min) / 2 / l_water); + if (m_an) + V_an /= m_an; + if (!V_Cl) + V_Cl = calc_vm_Cl(); + if (V_an && V_Cl) + fan = 2 - V_an / V_Cl; + else + fan = 1; + if (Dc < 0) + Dc = 0; // provisional... + viscos += viscos_0 * fan * (Bc + Dc); + if (viscos < 0) + { + viscos = viscos_0; + warning_msg("viscosity < 0, reset to viscosity of pure water"); + } + if (!surf_ptr) + { + for (i = 0; i < (int)this->s_x.size(); i++) + { + if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) + continue; + if ((lm = s_x[i]->lm) < -9) + continue; + if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3]) + s_x[i]->dw_t_visc /= (Bc + Dc); + } + } + else //if (surf_ptr->Get_calc_viscosity()) + { + if (i1_last == 1) + { + surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos); + surf_ptr->Set_DDL_viscosity(viscos); + } + else if (i1 < i1_last - 1) + surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos); + else if (i1 == i1_last - 1) + surf_ptr->Set_DDL_viscosity(viscos); + } } return viscos; } diff --git a/src/phreeqcpp/utilities.cpp b/src/phreeqcpp/utilities.cpp index 79dfae7f..b2ff4839 100644 --- a/src/phreeqcpp/utilities.cpp +++ b/src/phreeqcpp/utilities.cpp @@ -41,6 +41,10 @@ calc_alk(CReaction& rxn_ref) break; } return_value += r_token->coef * master_ptr->alk; + //if (strcmp(r_token->name, "e-") == 0 && strcmp(rxn_ref.token[0].name,"e-") != 0) + //{ + // std::cerr << rxn_ref.token[0].name << " Non-master species has e- in reaction.\n"; + //} r_token++; } return (return_value); diff --git a/unit/TestIPhreeqc.cpp b/unit/TestIPhreeqc.cpp index e316cfdb..b0321a4f 100644 --- a/unit/TestIPhreeqc.cpp +++ b/unit/TestIPhreeqc.cpp @@ -1846,7 +1846,7 @@ void TestIPhreeqc::TestGetDumpStringLineCount(void) obj.SetDumpStringOn(true); CPPUNIT_ASSERT_EQUAL( true, obj.GetDumpStringOn() ); CPPUNIT_ASSERT_EQUAL( 0, obj.RunAccumulated() ); - CPPUNIT_ASSERT_EQUAL( 33, obj.GetDumpStringLineCount() ); + CPPUNIT_ASSERT_EQUAL( 34, obj.GetDumpStringLineCount() ); } void TestIPhreeqc::TestGetDumpStringLine(void) @@ -1872,7 +1872,7 @@ void TestIPhreeqc::TestGetDumpStringLine(void) obj.SetDumpStringOn(true); CPPUNIT_ASSERT_EQUAL( true, obj.GetDumpStringOn() ); CPPUNIT_ASSERT_EQUAL( 0, obj.RunAccumulated() ); - CPPUNIT_ASSERT_EQUAL( 33, obj.GetDumpStringLineCount() ); + CPPUNIT_ASSERT_EQUAL( 34, obj.GetDumpStringLineCount() ); int line = 0; @@ -1884,6 +1884,7 @@ void TestIPhreeqc::TestGetDumpStringLine(void) CPPUNIT_ASSERT(::strstr(obj.GetDumpStringLine(line++), "-total_o") != NULL); CPPUNIT_ASSERT(::strstr(obj.GetDumpStringLine(line++), "-cb") != NULL); CPPUNIT_ASSERT(::strstr(obj.GetDumpStringLine(line++), "-density") != NULL); + CPPUNIT_ASSERT(::strstr(obj.GetDumpStringLine(line++), "-viscosity") != NULL); CPPUNIT_ASSERT(::strstr(obj.GetDumpStringLine(line++), "-totals") != NULL); CPPUNIT_ASSERT(::strstr(obj.GetDumpStringLine(line++), " C(4) ") != NULL); CPPUNIT_ASSERT(::strstr(obj.GetDumpStringLine(line++), " Ca ") != NULL); @@ -2051,6 +2052,7 @@ void TestIPhreeqc::TestSetDumpFileName(void) CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-total_o") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-cb") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-density") != NULL); + CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-viscosity") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-totals") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), " C(4) ") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), " Ca ") != NULL); @@ -2161,7 +2163,7 @@ void TestIPhreeqc::TestSetOutputFileName(void) CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Mass of water (kg) = ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Total alkalinity (eq/kg) = ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Total CO2 (mol/kg) = ") != NULL ); - CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Temperature (°C) = ") != NULL ); + CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Temperature (°C) = ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Electrical balance (eq) = ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Percent error, 100*(Cat-|An|)/(Cat+|An|) = ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Iterations = ") != NULL ); @@ -2171,7 +2173,7 @@ void TestIPhreeqc::TestSetOutputFileName(void) CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), "----------------------------Distribution of species----------------------------") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), "") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Log Log Log mole V") != NULL ); - CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Species Molality Activity Molality Activity Gamma cm³/mol") != NULL); + CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Species Molality Activity Molality Activity Gamma cm�/mol") != NULL); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), "") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " OH- ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " H+ ") != NULL ); @@ -3975,12 +3977,12 @@ void TestIPhreeqc::TestMultiPunchCSelectedOutput(void) CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(6, 0, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( -7.60411, var.dVal, ::pow(10., -2) ); // si_Calcite - CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(1, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.692077, var.dVal, ::pow(10., -2) ); - CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(2, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.678847, var.dVal, ::pow(10., -2) ); - CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(3, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.678847, var.dVal, ::pow(10., -2) ); + CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(1, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.702316, var.dVal, ::pow(10., -2) ); + CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(2, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.695856, var.dVal, ::pow(10., -2) ); + CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(3, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.689518, var.dVal, ::pow(10., -2) ); CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(4, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( -999.999, var.dVal, ::pow(10., -2) ); CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(5, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( -999.999, var.dVal, ::pow(10., -2) ); - CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(6, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.672429, var.dVal, ::pow(10., -2) ); + CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(6, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.683300, var.dVal, ::pow(10., -2) ); // DUMMY_1 CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(1, 2, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type); @@ -4004,7 +4006,7 @@ void TestIPhreeqc::TestMultiPunchCSelectedOutput(void) CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(3, 4, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type); CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(4, 4, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type); CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(5, 4, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type); - CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(6, 4, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 3.69E-13, var.dVal, ::pow(10., log10(3.69E-13)-2) ); + CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(6, 4, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 4.12e-13, var.dVal, ::pow(10., log10(4.12e-13)-2) ); // Sum_Delta/U CPPUNIT_ASSERT_EQUAL(VR_OK, obj.GetSelectedOutputValue(1, 5, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type); diff --git a/unit/TestIPhreeqcLib.cpp b/unit/TestIPhreeqcLib.cpp index 9f7c442f..9648b406 100644 --- a/unit/TestIPhreeqcLib.cpp +++ b/unit/TestIPhreeqcLib.cpp @@ -1814,7 +1814,7 @@ void TestIPhreeqcLib::TestGetDumpStringLineCount(void) CPPUNIT_ASSERT_EQUAL( IPQ_OK, ::SetDumpFileOn(n, 0) ); CPPUNIT_ASSERT_EQUAL( IPQ_OK, ::SetDumpStringOn(n, 1) ); CPPUNIT_ASSERT_EQUAL( 0, ::RunAccumulated(n) ); - CPPUNIT_ASSERT_EQUAL( 33, ::GetDumpStringLineCount(n) ); + CPPUNIT_ASSERT_EQUAL( 34, ::GetDumpStringLineCount(n) ); if (n >= 0) { @@ -1843,7 +1843,7 @@ void TestIPhreeqcLib::TestGetDumpStringLine(void) CPPUNIT_ASSERT_EQUAL( IPQ_OK, ::SetDumpFileOn(n, 0) ); CPPUNIT_ASSERT_EQUAL( IPQ_OK, ::SetDumpStringOn(n, 1) ); CPPUNIT_ASSERT_EQUAL( 0, ::RunAccumulated(n) ); - CPPUNIT_ASSERT_EQUAL( 33, ::GetDumpStringLineCount(n) ); + CPPUNIT_ASSERT_EQUAL( 34, ::GetDumpStringLineCount(n) ); int line = 0; @@ -1855,6 +1855,7 @@ void TestIPhreeqcLib::TestGetDumpStringLine(void) CPPUNIT_ASSERT(::strstr(::GetDumpStringLine(n, line++), "-total_o") != NULL); CPPUNIT_ASSERT(::strstr(::GetDumpStringLine(n, line++), "-cb") != NULL); CPPUNIT_ASSERT(::strstr(::GetDumpStringLine(n, line++), "-density") != NULL); + CPPUNIT_ASSERT(::strstr(::GetDumpStringLine(n, line++), "-viscosity") != NULL); CPPUNIT_ASSERT(::strstr(::GetDumpStringLine(n, line++), "-totals") != NULL); CPPUNIT_ASSERT(::strstr(::GetDumpStringLine(n, line++), " C(4) ") != NULL); CPPUNIT_ASSERT(::strstr(::GetDumpStringLine(n, line++), " Ca ") != NULL); @@ -2329,7 +2330,7 @@ void TestIPhreeqcLib::TestSetDumpFileName(void) CPPUNIT_ASSERT_EQUAL( true, ::FileExists(DUMP_FILENAME) ); - std::string lines[33]; + std::string lines[44]; std::ifstream ifs(DUMP_FILENAME); size_t i = 0; @@ -2347,6 +2348,7 @@ void TestIPhreeqcLib::TestSetDumpFileName(void) CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-total_o") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-cb") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-density") != NULL); + CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-viscosity") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), "-totals") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), " C(4) ") != NULL); CPPUNIT_ASSERT(::strstr(lines[line++].c_str(), " Ca ") != NULL); @@ -2466,7 +2468,7 @@ void TestIPhreeqcLib::TestSetOutputFileName(void) CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Mass of water (kg) = ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Total alkalinity (eq/kg) = ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Total CO2 (mol/kg) = ") != NULL ); - CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Temperature (°C) = ") != NULL); + CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Temperature (°C) = ") != NULL); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Electrical balance (eq) = ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Percent error, 100*(Cat-|An|)/(Cat+|An|) = ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Iterations = ") != NULL ); @@ -2476,7 +2478,7 @@ void TestIPhreeqcLib::TestSetOutputFileName(void) CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), "----------------------------Distribution of species----------------------------") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), "") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Log Log Log mole V") != NULL ); - CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Species Molality Activity Molality Activity Gamma cm³/mol")!= NULL); + CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " Species Molality Activity Molality Activity Gamma cm³/mol") != NULL); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), "") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " OH- ") != NULL ); CPPUNIT_ASSERT( ::strstr(lines[line++].c_str(), " H+ ") != NULL ); @@ -4150,12 +4152,12 @@ void TestIPhreeqcLib::TestMultiPunchCSelectedOutput(void) CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 6, 0, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( -7.60411, var.dVal, ::pow(10., -2) ); // si_Calcite - CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 1, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.692077, var.dVal, ::pow(10., -2) ); - CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 2, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.678847, var.dVal, ::pow(10., -2) ); - CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 3, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.678847, var.dVal, ::pow(10., -2) ); + CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 1, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.702316, var.dVal, ::pow(10., -2) ); + CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 2, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.695856, var.dVal, ::pow(10., -2) ); + CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 3, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.689518, var.dVal, ::pow(10., -2) ); CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 4, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( -999.999, var.dVal, ::pow(10., -2) ); CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 5, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( -999.999, var.dVal, ::pow(10., -2) ); - CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 6, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.672429, var.dVal, ::pow(10., -2) ); + CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 6, 1, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 0.683300, var.dVal, ::pow(10., -2) ); // DUMMY_1 CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 1, 2, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type); @@ -4179,7 +4181,7 @@ void TestIPhreeqcLib::TestMultiPunchCSelectedOutput(void) CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 3, 4, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type); CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 4, 4, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type); CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 5, 4, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type); - CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 6, 4, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 3.69E-13, var.dVal, ::pow(10., log10(3.69E-13)-2) ); + CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 6, 4, &var)); CPPUNIT_ASSERT_DOUBLES_EQUAL( 4.12e-13, var.dVal, ::pow(10., log10(4.12e-13)-2) ); // Sum_Delta/U CPPUNIT_ASSERT_EQUAL(IPQ_OK, ::GetSelectedOutputValue(id, 1, 5, &var)); CPPUNIT_ASSERT_EQUAL(TT_EMPTY, var.type);

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